Entering Link 1 = C:\G09W\l1.exe PID= 5544. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 08-Feb-2012 ****************************************** %mem=500MB %chk=\\icfs16.cc.ic.ac.uk\ja2209\COMPLABS\Module3\CopeProducts\HF321G\cope_prod_ anti_1_ja2209.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.94595 0.32128 -1.06218 H -2.41278 -0.07534 -1.90082 H -4.01595 0.32128 -1.06218 C -2.27067 0.82363 0. H -2.80384 1.22025 0.83865 C -0.73067 0.82363 0. H -0.37401 0.31753 -0.87267 H -0.374 0.32092 0.87463 C -0.21734 2.27555 -0.00282 H -0.57387 2.7816 0.86994 H -0.57414 2.7783 -0.87736 C 1.32266 2.27555 -0.00305 H 1.8557 1.87897 -0.8418 C 2.00507 2.77611 1.05541 H 1.47755 3.17404 1.897 H 3.07505 2.77339 1.0495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -4.8 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -124.8 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 115.2 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 175.2 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 55.2 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.8 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0092 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -59.9908 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -179.9908 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -179.9908 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0092 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -59.9908 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -59.9908 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -179.9908 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0092 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.8 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -115.2 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -175.2 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 4.8 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -55.2 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 124.8 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.945946 0.321285 -1.062179 2 1 0 -2.412782 -0.075340 -1.900824 3 1 0 -4.015946 0.321285 -1.062179 4 6 0 -2.270672 0.823626 0.000000 5 1 0 -2.803835 1.220250 0.838645 6 6 0 -0.730672 0.823626 0.000000 7 1 0 -0.374005 0.317530 -0.872672 8 1 0 -0.374005 0.320918 0.874628 9 6 0 -0.217339 2.275549 -0.002815 10 1 0 -0.573874 2.781598 0.869938 11 1 0 -0.574138 2.778304 -0.877362 12 6 0 1.322661 2.275549 -0.003049 13 1 0 1.855698 1.878969 -0.841796 14 6 0 2.005065 2.776109 1.055408 15 1 0 1.477550 3.174036 1.897004 16 1 0 3.075045 2.773391 1.049499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 2.578916 2.316906 3.646870 2.148263 3.106056 8 H 3.219643 3.466521 4.124919 2.148263 2.591172 9 C 3.519474 3.734848 4.401229 2.514809 2.917478 10 H 3.925933 4.384153 4.651245 2.733051 2.722410 11 H 3.420026 3.545613 4.232865 2.732903 3.216172 12 C 4.812683 4.804349 5.782874 3.875581 4.341668 13 H 5.052795 4.812566 6.078746 4.341577 4.996903 14 C 5.918011 6.032201 6.838342 4.817469 5.058973 15 H 6.038400 6.333769 6.861010 4.813753 4.823657 16 H 6.835521 6.850980 7.794496 5.786167 6.084237 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468788 1.070000 0.000000 11 H 2.148263 2.468904 3.024610 1.070000 1.747303 12 C 2.514809 2.732903 2.733052 1.540000 2.148263 13 H 2.917478 2.722246 3.216396 2.271265 3.106056 14 C 3.522830 3.927096 3.423539 2.511867 2.585605 15 H 3.741563 4.388506 3.551590 2.699859 2.327490 16 H 4.403012 4.649941 4.235700 3.492135 3.653344 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.591171 1.070000 0.000000 14 C 3.223026 1.355200 2.103938 0.000000 15 H 3.473202 2.107479 3.053066 1.070000 0.000000 16 H 4.126664 2.103938 2.421527 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.943408 -0.256192 0.139266 2 1 0 2.871653 -1.323217 0.104494 3 1 0 3.870274 0.207455 0.405444 4 6 0 1.864402 0.510027 -0.152664 5 1 0 1.936157 1.577052 -0.117892 6 6 0 0.530408 -0.157277 -0.535762 7 1 0 0.666937 -1.216602 -0.599720 8 1 0 0.202927 0.217955 -1.482787 9 6 0 -0.528757 0.160000 0.536201 10 1 0 -0.665402 1.219316 0.600047 11 1 0 -0.201203 -0.215092 1.483257 12 6 0 -1.862689 -0.507497 0.153221 13 1 0 -1.934325 -1.574534 0.118570 14 6 0 -2.946130 0.251915 -0.140064 15 1 0 -2.880602 1.319398 -0.107118 16 1 0 -3.870263 -0.217586 -0.405485 --------------------------------------------------------------------- Rotational constants (GHZ): 15.0797040 1.3768885 1.3524310 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.2613413398 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.684402775 A.U. after 11 cycles Convg = 0.5445D-08 -V/T = 2.0025 ********************************************************************** 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 -- -11.17800 -11.17776 -11.16574 -11.16552 -11.16076 Alpha occ. eigenvalues -- -11.16067 -1.09400 -1.04178 -0.96954 -0.85914 Alpha occ. eigenvalues -- -0.76682 -0.75524 -0.65962 -0.63363 -0.60911 Alpha occ. eigenvalues -- -0.55997 -0.55804 -0.52932 -0.51002 -0.49018 Alpha occ. eigenvalues -- -0.45753 -0.36222 -0.34518 Alpha virt. eigenvalues -- 0.17804 0.18731 0.28349 0.28896 0.30399 Alpha virt. eigenvalues -- 0.32133 0.33366 0.34544 0.37258 0.37685 Alpha virt. eigenvalues -- 0.38758 0.38821 0.43498 0.49954 0.51794 Alpha virt. eigenvalues -- 0.57589 0.58744 0.86125 0.91717 0.93748 Alpha virt. eigenvalues -- 0.94733 0.98501 0.99281 1.00154 1.02476 Alpha virt. eigenvalues -- 1.09063 1.09612 1.10176 1.10323 1.11869 Alpha virt. eigenvalues -- 1.19214 1.23015 1.26614 1.30649 1.33026 Alpha virt. eigenvalues -- 1.36948 1.38365 1.39403 1.39903 1.40598 Alpha virt. eigenvalues -- 1.43016 1.46910 1.62183 1.66411 1.74138 Alpha virt. eigenvalues -- 1.77283 1.79363 1.98841 2.15312 2.22273 Alpha virt. eigenvalues -- 2.51199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213219 0.399776 0.393355 0.534877 -0.038343 -0.085596 2 H 0.399776 0.462867 -0.019051 -0.053133 0.001951 -0.002128 3 H 0.393355 -0.019051 0.466164 -0.051600 -0.001252 0.002725 4 C 0.534877 -0.053133 -0.051600 5.286129 0.397275 0.281176 5 H -0.038343 0.001951 -0.001252 0.397275 0.446081 -0.031789 6 C -0.085596 -0.002128 0.002725 0.281176 -0.031789 5.463306 7 H 0.000957 0.002099 0.000093 -0.045936 0.001691 0.393750 8 H 0.001143 0.000085 -0.000059 -0.044444 -0.000165 0.382673 9 C 0.001377 0.000102 -0.000081 -0.087601 -0.000146 0.224733 10 H 0.000158 0.000002 0.000000 -0.000391 0.001073 -0.045546 11 H 0.001010 0.000070 -0.000010 0.000795 0.000211 -0.048224 12 C -0.000074 -0.000003 0.000001 0.004931 -0.000029 -0.087518 13 H 0.000002 0.000000 0.000000 -0.000029 0.000000 -0.000160 14 C 0.000000 0.000000 0.000000 -0.000073 0.000002 0.001346 15 H 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000095 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000080 7 8 9 10 11 12 1 C 0.000957 0.001143 0.001377 0.000158 0.001010 -0.000074 2 H 0.002099 0.000085 0.000102 0.000002 0.000070 -0.000003 3 H 0.000093 -0.000059 -0.000081 0.000000 -0.000010 0.000001 4 C -0.045936 -0.044444 -0.087601 -0.000391 0.000795 0.004931 5 H 0.001691 -0.000165 -0.000146 0.001073 0.000211 -0.000029 6 C 0.393750 0.382673 0.224733 -0.045546 -0.048224 -0.087518 7 H 0.490862 -0.021454 -0.045591 0.002967 -0.000958 -0.000379 8 H -0.021454 0.494304 -0.048233 -0.000957 0.003379 0.000787 9 C -0.045591 -0.048233 5.462975 0.393595 0.382724 0.280909 10 H 0.002967 -0.000957 0.393595 0.490946 -0.021446 -0.045928 11 H -0.000958 0.003379 0.382724 -0.021446 0.494085 -0.044416 12 C -0.000379 0.000787 0.280909 -0.045928 -0.044416 5.285282 13 H 0.001080 0.000211 -0.031851 0.001701 -0.000173 0.397306 14 C 0.000157 0.000993 -0.084345 0.000966 0.001120 0.535085 15 H 0.000002 0.000069 -0.002036 0.002101 0.000080 -0.053124 16 H 0.000000 -0.000010 0.002685 0.000090 -0.000059 -0.051598 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000029 -0.000073 -0.000003 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000160 0.001346 0.000095 -0.000080 7 H 0.001080 0.000157 0.000002 0.000000 8 H 0.000211 0.000993 0.000069 -0.000010 9 C -0.031851 -0.084345 -0.002036 0.002685 10 H 0.001701 0.000966 0.002101 0.000090 11 H -0.000173 0.001120 0.000080 -0.000059 12 C 0.397306 0.535085 -0.053124 -0.051598 13 H 0.447159 -0.039027 0.001980 -0.001271 14 C -0.039027 5.213128 0.399527 0.393506 15 H 0.001980 0.399527 0.463190 -0.019041 16 H -0.001271 0.393506 -0.019041 0.465924 Mulliken atomic charges: 1 1 C -0.421861 2 H 0.207365 3 H 0.209716 4 C -0.221973 5 H 0.223443 6 C -0.448762 7 H 0.220659 8 H 0.231678 9 C -0.449216 10 H 0.220668 11 H 0.231812 12 C -0.221230 13 H 0.223073 14 C -0.422384 15 H 0.207159 16 H 0.209853 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004780 4 C 0.001470 6 C 0.003575 9 C 0.003264 12 C 0.001842 14 C -0.005371 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 906.2615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0036 Y= 0.0010 Z= 0.0001 Tot= 0.0037 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4967 YY= -35.7240 ZZ= -42.2987 XY= 0.2412 XZ= 1.5770 YZ= -0.0908 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3235 YY= 3.4491 ZZ= -3.1256 XY= 0.2412 XZ= 1.5770 YZ= -0.0908 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0369 YYY= 0.0157 ZZZ= 0.0041 XYY= 0.0157 XXY= -0.0227 XXZ= -0.0103 XZZ= 0.0045 YZZ= 0.0027 YYZ= -0.0063 XYZ= -0.0042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1021.0617 YYYY= -95.7538 ZZZZ= -87.4286 XXXY= 7.6981 XXXZ= 34.9514 YYYX= -0.3929 YYYZ= 0.3448 ZZZX= 0.8235 ZZZY= -1.2114 XXYY= -181.6153 XXZZ= -217.6412 YYZZ= -34.1329 XXYZ= 2.2408 YYXZ= 0.3837 ZZXY= -0.1645 N-N= 2.122613413398D+02 E-N=-9.625890104550D+02 KE= 2.311170900974D+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 0.019012899 0.022397308 0.045480496 2 1 -0.002861584 -0.002053413 -0.003109133 3 1 -0.002300437 -0.001818741 -0.005221317 4 6 -0.003877661 -0.029404129 -0.050523363 5 1 0.001923252 0.002107616 0.003926064 6 6 -0.030221679 0.014603716 0.005907397 7 1 0.002392872 -0.006399826 -0.006445988 8 1 0.005861332 -0.004754335 0.007653435 9 6 0.030535826 -0.014407046 -0.005442842 10 1 -0.002410118 0.006427923 0.006499574 11 1 -0.005794779 0.004758654 -0.007650843 12 6 0.005019053 0.029088932 0.049831726 13 1 -0.002237358 -0.002253621 -0.004232322 14 6 -0.020200286 -0.022155904 -0.044986772 15 1 0.002875132 0.002081946 0.003167316 16 1 0.002283536 0.001780920 0.005146571 ------------------------------------------------------------------- Cartesian Forces: Max 0.050523363 RMS 0.017997216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042973658 RMS 0.009042721 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01219 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.43516058D-02 EMin= 2.36824104D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03322486 RMS(Int)= 0.00093297 Iteration 2 RMS(Cart)= 0.00136574 RMS(Int)= 0.00013594 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00013594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00177 0.00000 0.00458 0.00458 2.02659 R2 2.02201 0.00230 0.00000 0.00595 0.00595 2.02796 R3 2.56096 -0.04289 0.00000 -0.07746 -0.07746 2.48350 R4 2.02201 0.00290 0.00000 0.00750 0.00750 2.02951 R5 2.91018 -0.01190 0.00000 -0.03972 -0.03972 2.87046 R6 2.02201 0.00908 0.00000 0.02349 0.02349 2.04550 R7 2.02201 0.01044 0.00000 0.02701 0.02701 2.04902 R8 2.91018 0.00837 0.00000 0.02794 0.02794 2.93812 R9 2.02201 0.00914 0.00000 0.02365 0.02365 2.04566 R10 2.02201 0.01042 0.00000 0.02695 0.02695 2.04896 R11 2.91018 -0.01226 0.00000 -0.04093 -0.04093 2.86924 R12 2.02201 0.00304 0.00000 0.00786 0.00786 2.02986 R13 2.56096 -0.04297 0.00000 -0.07762 -0.07762 2.48334 R14 2.02201 0.00185 0.00000 0.00478 0.00478 2.02679 R15 2.02201 0.00225 0.00000 0.00582 0.00582 2.02783 A1 2.09241 -0.00662 0.00000 -0.03795 -0.03795 2.05447 A2 2.09836 0.00212 0.00000 0.01214 0.01214 2.11050 A3 2.09241 0.00450 0.00000 0.02581 0.02581 2.11822 A4 2.09836 -0.00399 0.00000 -0.01126 -0.01135 2.08701 A5 2.09241 0.01583 0.00000 0.06757 0.06748 2.15990 A6 2.09241 -0.01185 0.00000 -0.05631 -0.05640 2.03602 A7 1.91063 -0.00355 0.00000 -0.01642 -0.01666 1.89397 A8 1.91063 -0.00040 0.00000 0.00753 0.00758 1.91821 A9 1.91063 0.00750 0.00000 0.03737 0.03723 1.94786 A10 1.91063 0.00004 0.00000 -0.01740 -0.01746 1.89317 A11 1.91063 -0.00009 0.00000 0.00629 0.00628 1.91691 A12 1.91063 -0.00350 0.00000 -0.01737 -0.01760 1.89304 A13 1.91063 -0.00008 0.00000 0.00647 0.00645 1.91709 A14 1.91063 -0.00347 0.00000 -0.01718 -0.01740 1.89323 A15 1.91063 0.00748 0.00000 0.03722 0.03709 1.94772 A16 1.91063 0.00004 0.00000 -0.01726 -0.01733 1.89331 A17 1.91063 -0.00353 0.00000 -0.01627 -0.01652 1.89411 A18 1.91063 -0.00044 0.00000 0.00703 0.00707 1.91771 A19 2.09241 -0.01162 0.00000 -0.05603 -0.05611 2.03631 A20 2.09836 0.01450 0.00000 0.06189 0.06180 2.16015 A21 2.09241 -0.00288 0.00000 -0.00586 -0.00595 2.08646 A22 2.09836 0.00221 0.00000 0.01266 0.01266 2.11102 A23 2.09241 0.00438 0.00000 0.02514 0.02514 2.11756 A24 2.09241 -0.00659 0.00000 -0.03781 -0.03781 2.05461 D1 3.14159 0.00013 0.00000 -0.00145 -0.00163 3.13997 D2 0.00000 0.00080 0.00000 0.02382 0.02400 0.02400 D3 0.00000 0.00018 0.00000 -0.00011 -0.00029 -0.00029 D4 3.14159 0.00085 0.00000 0.02516 0.02533 -3.11626 D5 -0.08378 -0.00199 0.00000 -0.03430 -0.03409 -0.11787 D6 -2.17817 0.00038 0.00000 -0.00754 -0.00730 -2.18547 D7 2.01062 0.00032 0.00000 -0.01377 -0.01385 1.99677 D8 3.05782 -0.00133 0.00000 -0.00912 -0.00916 3.04866 D9 0.96342 0.00104 0.00000 0.01763 0.01764 0.98106 D10 -1.13097 0.00098 0.00000 0.01141 0.01108 -1.11989 D11 1.04736 -0.00019 0.00000 -0.00655 -0.00678 1.04058 D12 -1.04704 0.00193 0.00000 0.02116 0.02094 -1.02610 D13 -3.14143 0.00002 0.00000 0.00028 0.00028 -3.14115 D14 -3.14143 0.00001 0.00000 0.00008 0.00007 -3.14136 D15 1.04736 0.00213 0.00000 0.02778 0.02779 1.07514 D16 -1.04704 0.00022 0.00000 0.00690 0.00713 -1.03991 D17 -1.04704 -0.00215 0.00000 -0.02802 -0.02802 -1.07506 D18 -3.14143 -0.00003 0.00000 -0.00031 -0.00031 3.14144 D19 1.04736 -0.00194 0.00000 -0.02119 -0.02097 1.02639 D20 1.13097 -0.00099 0.00000 -0.01180 -0.01146 1.11951 D21 -2.01062 -0.00033 0.00000 0.01328 0.01334 -1.99728 D22 -3.05782 0.00133 0.00000 0.00896 0.00901 -3.04881 D23 0.08378 0.00199 0.00000 0.03403 0.03381 0.11759 D24 -0.96342 -0.00105 0.00000 -0.01785 -0.01783 -0.98125 D25 2.17817 -0.00039 0.00000 0.00723 0.00697 2.18515 D26 0.00000 -0.00079 0.00000 -0.02374 -0.02394 -0.02394 D27 -3.14159 -0.00085 0.00000 -0.02511 -0.02531 3.11629 D28 3.14159 -0.00013 0.00000 0.00133 0.00153 -3.14006 D29 0.00000 -0.00019 0.00000 -0.00003 0.00017 0.00017 Item Value Threshold Converged? Maximum Force 0.042974 0.000450 NO RMS Force 0.009043 0.000300 NO Maximum Displacement 0.104750 0.001800 NO RMS Displacement 0.032881 0.001200 NO Predicted change in Energy=-7.546748D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957037 0.317806 -1.054287 2 1 0 -2.468213 -0.096521 -1.914218 3 1 0 -4.030041 0.334882 -1.050094 4 6 0 -2.261467 0.788573 -0.043492 5 1 0 -2.773291 1.200060 0.806287 6 6 0 -0.743288 0.820574 -0.005814 7 1 0 -0.366720 0.293336 -0.872919 8 1 0 -0.385407 0.316459 0.884961 9 6 0 -0.201425 2.277861 0.001846 10 1 0 -0.577738 2.805227 0.869091 11 1 0 -0.559068 2.782093 -0.888922 12 6 0 1.316130 2.309627 0.038890 13 1 0 1.827910 1.897870 -0.811024 14 6 0 2.012419 2.780540 1.049012 15 1 0 1.524704 3.195401 1.909444 16 1 0 3.085340 2.762899 1.043486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072425 0.000000 3 H 1.073148 1.836335 0.000000 4 C 1.314210 2.079845 2.084931 0.000000 5 H 2.067335 3.029083 2.402937 1.073969 0.000000 6 C 2.500551 2.731014 3.482694 1.518983 2.219106 7 H 2.596773 2.377512 3.667838 2.126799 3.071395 8 H 3.220864 3.513408 4.126516 2.145814 2.547338 9 C 3.542687 3.800964 4.420413 2.542402 2.902288 10 H 3.943058 4.443067 4.658784 2.781122 2.720469 11 H 3.442428 3.603122 4.249997 2.754457 3.206142 12 C 4.839663 4.891363 5.802331 3.888392 4.306205 13 H 5.044947 4.863261 6.067592 4.306117 4.926833 14 C 5.931646 6.093791 6.848271 4.840207 5.045776 15 H 6.095101 6.434325 6.913510 4.893043 4.865295 16 H 6.847587 6.911314 7.804293 5.802399 6.068137 6 7 8 9 10 6 C 0.000000 7 H 1.082430 0.000000 8 H 1.084293 1.758132 0.000000 9 C 1.554787 2.175058 2.158898 0.000000 10 H 2.175250 3.064102 2.496239 1.082515 0.000000 11 H 2.159022 2.496230 3.042396 1.084263 1.758264 12 C 2.541748 2.780073 2.753867 1.518339 2.126403 13 H 2.901722 2.719331 3.205620 2.218862 3.071356 14 C 3.542323 3.942120 3.442119 2.500070 2.596517 15 H 3.801553 4.443086 3.603664 2.731360 2.377990 16 H 4.419509 4.657045 4.249269 3.481824 3.667472 11 12 13 14 15 11 H 0.000000 12 C 2.144860 0.000000 13 H 2.546681 1.074158 0.000000 14 C 3.219960 1.314126 2.067096 0.000000 15 H 3.513372 2.080162 3.029268 1.072529 0.000000 16 H 4.125080 2.084412 2.401794 1.073080 1.836444 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.953471 -0.228171 -0.145669 2 1 0 -2.938973 -1.300443 -0.134760 3 1 0 -3.871427 0.255753 -0.419204 4 6 0 -1.880872 0.464928 0.164640 5 1 0 -1.919162 1.538038 0.145164 6 6 0 -0.546371 -0.162848 0.528390 7 1 0 -0.678994 -1.234693 0.600589 8 1 0 -0.214354 0.207877 1.491727 9 6 0 0.546679 0.163401 -0.528098 10 1 0 0.679614 1.235297 -0.600266 11 1 0 0.214919 -0.207378 -1.491469 12 6 0 1.880371 -0.464703 -0.164638 13 1 0 1.918471 -1.538006 -0.145021 14 6 0 2.953474 0.227588 0.145377 15 1 0 2.940294 1.299982 0.134563 16 1 0 3.870759 -0.257597 0.418661 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7819473 1.3623533 1.3439640 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9326161779 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692017447 A.U. after 12 cycles Convg = 0.4056D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000964862 0.000788094 0.001134188 2 1 -0.001834728 -0.001062105 -0.002395616 3 1 -0.000009180 -0.001318249 -0.001838965 4 6 0.006498729 0.001488029 -0.000127645 5 1 0.000614341 0.000985224 0.002302468 6 6 -0.006696475 0.002249100 0.001804107 7 1 0.002953346 -0.000380194 -0.000171149 8 1 0.000806012 -0.000693149 -0.000043247 9 6 0.006426284 -0.002224772 -0.001814228 10 1 -0.002950904 0.000345860 0.000116391 11 1 -0.000892872 0.000691404 0.000036985 12 6 -0.006184917 -0.001548301 0.000028968 13 1 -0.000714406 -0.000948775 -0.002215158 14 6 0.001025019 -0.000742584 -0.001024596 15 1 0.001849927 0.001019440 0.002311147 16 1 0.000074685 0.001350977 0.001896351 ------------------------------------------------------------------- Cartesian Forces: Max 0.006696475 RMS 0.002313885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004592778 RMS 0.001720007 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.61D-03 DEPred=-7.55D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 2.27D-01 DXNew= 5.0454D-01 6.8220D-01 Trust test= 1.01D+00 RLast= 2.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01247 0.01260 Eigenvalues --- 0.02681 0.02681 0.02681 0.02695 0.04096 Eigenvalues --- 0.04097 0.05302 0.05349 0.09014 0.09021 Eigenvalues --- 0.12632 0.12798 0.14629 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16037 0.20825 0.21990 Eigenvalues --- 0.22001 0.22689 0.27643 0.28519 0.28830 Eigenvalues --- 0.36682 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37424 Eigenvalues --- 0.53929 0.61583 RFO step: Lambda=-1.02450488D-03 EMin= 2.36824101D-03 Quartic linear search produced a step of 0.03839. Iteration 1 RMS(Cart)= 0.01876660 RMS(Int)= 0.00025501 Iteration 2 RMS(Cart)= 0.00028119 RMS(Int)= 0.00003984 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02659 0.00149 0.00018 0.00429 0.00446 2.03105 R2 2.02796 -0.00002 0.00023 0.00012 0.00035 2.02830 R3 2.48350 0.00444 -0.00297 0.00624 0.00326 2.48676 R4 2.02951 0.00191 0.00029 0.00552 0.00580 2.03531 R5 2.87046 -0.00430 -0.00152 -0.01668 -0.01821 2.85226 R6 2.04550 0.00135 0.00090 0.00442 0.00533 2.05082 R7 2.04902 0.00055 0.00104 0.00231 0.00335 2.05236 R8 2.93812 -0.00241 0.00107 -0.00796 -0.00689 2.93123 R9 2.04566 0.00129 0.00091 0.00426 0.00516 2.05082 R10 2.04896 0.00059 0.00103 0.00240 0.00343 2.05239 R11 2.86924 -0.00394 -0.00157 -0.01542 -0.01699 2.85225 R12 2.02986 0.00178 0.00030 0.00516 0.00547 2.03533 R13 2.48334 0.00459 -0.00298 0.00652 0.00354 2.48688 R14 2.02679 0.00141 0.00018 0.00405 0.00423 2.03102 R15 2.02783 0.00004 0.00022 0.00028 0.00051 2.02834 A1 2.05447 -0.00342 -0.00146 -0.02292 -0.02440 2.03007 A2 2.11050 0.00232 0.00047 0.01522 0.01567 2.12617 A3 2.11822 0.00110 0.00099 0.00772 0.00869 2.12691 A4 2.08701 0.00031 -0.00044 0.00438 0.00389 2.09090 A5 2.15990 0.00289 0.00259 0.01541 0.01795 2.17784 A6 2.03602 -0.00319 -0.00217 -0.01938 -0.02159 2.01443 A7 1.89397 0.00244 -0.00064 0.02398 0.02333 1.91730 A8 1.91821 0.00046 0.00029 0.00237 0.00264 1.92085 A9 1.94786 -0.00194 0.00143 -0.00613 -0.00469 1.94318 A10 1.89317 -0.00086 -0.00067 -0.01093 -0.01170 1.88147 A11 1.91691 -0.00082 0.00024 -0.00810 -0.00788 1.90903 A12 1.89304 0.00072 -0.00068 -0.00156 -0.00226 1.89077 A13 1.91709 -0.00084 0.00025 -0.00842 -0.00819 1.90889 A14 1.89323 0.00067 -0.00067 -0.00186 -0.00256 1.89068 A15 1.94772 -0.00192 0.00142 -0.00595 -0.00452 1.94320 A16 1.89331 -0.00087 -0.00067 -0.01119 -0.01197 1.88134 A17 1.89411 0.00244 -0.00063 0.02392 0.02328 1.91739 A18 1.91771 0.00052 0.00027 0.00313 0.00338 1.92109 A19 2.03631 -0.00324 -0.00215 -0.01967 -0.02188 2.01443 A20 2.16015 0.00290 0.00237 0.01531 0.01763 2.17778 A21 2.08646 0.00035 -0.00023 0.00476 0.00449 2.09095 A22 2.11102 0.00223 0.00049 0.01467 0.01514 2.12616 A23 2.11756 0.00121 0.00097 0.00842 0.00936 2.12692 A24 2.05461 -0.00344 -0.00145 -0.02308 -0.02455 2.03006 D1 3.13997 0.00006 -0.00006 0.00800 0.00800 -3.13522 D2 0.02400 -0.00014 0.00092 -0.01119 -0.01033 0.01366 D3 -0.00029 -0.00025 -0.00001 -0.00361 -0.00356 -0.00385 D4 -3.11626 -0.00045 0.00097 -0.02280 -0.02189 -3.13815 D5 -0.11787 0.00054 -0.00131 0.00599 0.00465 -0.11322 D6 -2.18547 -0.00014 -0.00028 0.00361 0.00327 -2.18219 D7 1.99677 -0.00009 -0.00053 0.00798 0.00740 2.00417 D8 3.04866 0.00029 -0.00035 -0.01299 -0.01328 3.03538 D9 0.98106 -0.00038 0.00068 -0.01536 -0.01466 0.96640 D10 -1.11989 -0.00033 0.00043 -0.01100 -0.01053 -1.13042 D11 1.04058 -0.00127 -0.00026 -0.02108 -0.02132 1.01927 D12 -1.02610 -0.00014 0.00080 -0.00161 -0.00082 -1.02692 D13 -3.14115 -0.00002 0.00001 -0.00052 -0.00051 3.14152 D14 -3.14136 -0.00001 0.00000 -0.00036 -0.00035 3.14147 D15 1.07514 0.00112 0.00107 0.01911 0.02014 1.09528 D16 -1.03991 0.00124 0.00027 0.02020 0.02045 -1.01946 D17 -1.07506 -0.00110 -0.00108 -0.01913 -0.02017 -1.09523 D18 3.14144 0.00003 -0.00001 0.00034 0.00032 -3.14142 D19 1.02639 0.00015 -0.00081 0.00142 0.00063 1.02702 D20 1.11951 0.00033 -0.00044 0.01148 0.01099 1.13051 D21 -1.99728 0.00009 0.00051 -0.00739 -0.00683 -2.00411 D22 -3.04881 -0.00030 0.00035 0.01315 0.01343 -3.03538 D23 0.11759 -0.00054 0.00130 -0.00572 -0.00440 0.11319 D24 -0.98125 0.00039 -0.00068 0.01559 0.01488 -0.96637 D25 2.18515 0.00015 0.00027 -0.00328 -0.00294 2.18220 D26 -0.02394 0.00014 -0.00092 0.01123 0.01038 -0.01357 D27 3.11629 0.00045 -0.00097 0.02291 0.02200 3.13829 D28 -3.14006 -0.00006 0.00006 -0.00783 -0.00784 3.13529 D29 0.00017 0.00025 0.00001 0.00384 0.00378 0.00395 Item Value Threshold Converged? Maximum Force 0.004593 0.000450 NO RMS Force 0.001720 0.000300 NO Maximum Displacement 0.059816 0.001800 NO RMS Displacement 0.018762 0.001200 NO Predicted change in Energy=-5.318599D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.959958 0.321865 -1.057800 2 1 0 -2.497086 -0.100674 -1.930943 3 1 0 -4.033183 0.328551 -1.044294 4 6 0 -2.249664 0.794505 -0.055910 5 1 0 -2.747529 1.205502 0.806197 6 6 0 -0.741347 0.821765 -0.007215 7 1 0 -0.335331 0.293255 -0.863714 8 1 0 -0.388530 0.321098 0.889661 9 6 0 -0.203207 2.276533 0.002367 10 1 0 -0.609392 2.804960 0.858838 11 1 0 -0.556225 2.777172 -0.894465 12 6 0 1.305103 2.303838 0.051164 13 1 0 1.803045 1.892905 -0.810941 14 6 0 2.015286 2.776508 1.053202 15 1 0 1.552291 3.198908 1.926325 16 1 0 3.088532 2.769995 1.039776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074788 0.000000 3 H 1.073331 1.824823 0.000000 4 C 1.315937 2.092442 2.091639 0.000000 5 H 2.073747 3.043149 2.417905 1.077040 0.000000 6 C 2.505168 2.763013 3.486399 1.509350 2.198558 7 H 2.631949 2.442814 3.702427 2.137398 3.072376 8 H 3.225654 3.546788 4.125983 2.140570 2.520716 9 C 3.541802 3.827621 4.422539 2.527408 2.875209 10 H 3.919748 4.448480 4.634313 2.751216 2.670706 11 H 3.439933 3.622598 4.255282 2.738956 3.188136 12 C 4.832056 4.916001 5.796472 3.863408 4.266174 13 H 5.021484 4.870306 6.046752 4.266264 4.878051 14 C 5.935879 6.127381 6.853902 4.832005 5.021303 15 H 6.127216 6.493320 6.947017 4.915819 4.869991 16 H 6.854006 6.947304 7.811710 5.796501 6.046635 6 7 8 9 10 6 C 0.000000 7 H 1.085248 0.000000 8 H 1.086063 1.754403 0.000000 9 C 1.551140 2.168167 2.155310 0.000000 10 H 2.168069 3.057934 2.493853 1.085248 0.000000 11 H 2.155249 2.493909 3.040317 1.086080 1.754329 12 C 2.527430 2.751449 2.739111 1.509346 2.137464 13 H 2.875282 2.671014 3.188357 2.198565 3.072435 14 C 3.541826 3.920015 3.440075 2.505183 2.632019 15 H 3.827553 4.448624 3.622603 2.762999 2.442866 16 H 4.422642 4.634690 4.255536 3.486440 3.702513 11 12 13 14 15 11 H 0.000000 12 C 2.140748 0.000000 13 H 2.520925 1.077050 0.000000 14 C 3.225846 1.316001 2.073845 0.000000 15 H 3.546909 2.092482 3.043213 1.074769 0.000000 16 H 4.126209 2.091716 2.418040 1.073349 1.824821 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956196 0.219749 0.145762 2 1 0 -2.973775 1.294387 0.149504 3 1 0 -3.875746 -0.272046 0.399936 4 6 0 -1.870033 -0.455336 -0.164401 5 1 0 -1.890562 -1.532180 -0.163423 6 6 0 -0.543705 0.167010 -0.527270 7 1 0 -0.651029 1.244119 -0.605258 8 1 0 -0.209598 -0.204053 -1.491749 9 6 0 0.543708 -0.166870 0.527288 10 1 0 0.650843 -1.243999 0.605263 11 1 0 0.209426 0.204079 1.491768 12 6 0 1.870076 0.455373 0.164403 13 1 0 1.890700 1.532226 0.163458 14 6 0 2.956196 -0.219892 -0.145787 15 1 0 2.973606 -1.294514 -0.149601 16 1 0 3.875860 0.271780 -0.399867 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9288823 1.3640988 1.3465943 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1122927619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692515509 A.U. after 12 cycles Convg = 0.6816D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179612 -0.000359267 0.000013402 2 1 -0.000046488 0.000127181 0.000046911 3 1 -0.000040539 0.000355699 -0.000200069 4 6 0.000561690 -0.000860091 0.000973785 5 1 -0.000201953 0.000198182 -0.000320188 6 6 -0.000325062 -0.000393561 -0.000635834 7 1 0.000067964 0.000021839 0.000408617 8 1 -0.000330985 -0.000006380 -0.000385688 9 6 0.000285288 0.000374774 0.000638907 10 1 -0.000050886 -0.000016867 -0.000400698 11 1 0.000364502 0.000004715 0.000385555 12 6 -0.000529260 0.000902677 -0.000922994 13 1 0.000202748 -0.000190793 0.000329721 14 6 0.000156999 0.000324798 -0.000091851 15 1 0.000039060 -0.000119435 -0.000039830 16 1 0.000026535 -0.000363473 0.000200253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000973785 RMS 0.000386452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001031801 RMS 0.000235092 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.98D-04 DEPred=-5.32D-04 R= 9.36D-01 SS= 1.41D+00 RLast= 1.00D-01 DXNew= 8.4853D-01 3.0136D-01 Trust test= 9.36D-01 RLast= 1.00D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01262 0.01327 Eigenvalues --- 0.02681 0.02682 0.02683 0.02766 0.04010 Eigenvalues --- 0.04096 0.05246 0.05373 0.08955 0.09115 Eigenvalues --- 0.12439 0.12617 0.14811 0.16000 0.16000 Eigenvalues --- 0.16000 0.16030 0.16125 0.20648 0.21958 Eigenvalues --- 0.22000 0.22714 0.27403 0.28519 0.29377 Eigenvalues --- 0.37046 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37263 0.37443 Eigenvalues --- 0.53931 0.61436 RFO step: Lambda=-6.73016034D-05 EMin= 2.36824059D-03 Quartic linear search produced a step of -0.04907. Iteration 1 RMS(Cart)= 0.00600257 RMS(Int)= 0.00005371 Iteration 2 RMS(Cart)= 0.00006664 RMS(Int)= 0.00002241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03105 -0.00011 -0.00022 0.00022 0.00000 2.03106 R2 2.02830 0.00004 -0.00002 0.00013 0.00011 2.02841 R3 2.48676 0.00021 -0.00016 0.00094 0.00078 2.48754 R4 2.03531 -0.00009 -0.00028 0.00042 0.00013 2.03545 R5 2.85226 -0.00010 0.00089 -0.00231 -0.00142 2.85084 R6 2.05082 -0.00031 -0.00026 -0.00024 -0.00050 2.05032 R7 2.05236 -0.00042 -0.00016 -0.00077 -0.00094 2.05142 R8 2.93123 0.00103 0.00034 0.00260 0.00293 2.93416 R9 2.05082 -0.00031 -0.00025 -0.00026 -0.00051 2.05031 R10 2.05239 -0.00043 -0.00017 -0.00079 -0.00096 2.05143 R11 2.85225 -0.00011 0.00083 -0.00220 -0.00137 2.85088 R12 2.03533 -0.00010 -0.00027 0.00035 0.00009 2.03542 R13 2.48688 0.00012 -0.00017 0.00081 0.00064 2.48752 R14 2.03102 -0.00010 -0.00021 0.00022 0.00002 2.03104 R15 2.02834 0.00003 -0.00002 0.00011 0.00009 2.02842 A1 2.03007 -0.00002 0.00120 -0.00277 -0.00160 2.02846 A2 2.12617 -0.00002 -0.00077 0.00169 0.00089 2.12705 A3 2.12691 0.00004 -0.00043 0.00120 0.00075 2.12766 A4 2.09090 -0.00032 -0.00019 -0.00142 -0.00168 2.08921 A5 2.17784 0.00008 -0.00088 0.00218 0.00123 2.17907 A6 2.01443 0.00024 0.00106 -0.00089 0.00010 2.01453 A7 1.91730 0.00009 -0.00114 0.00469 0.00354 1.92084 A8 1.92085 -0.00031 -0.00013 -0.00292 -0.00305 1.91780 A9 1.94318 0.00022 0.00023 0.00075 0.00098 1.94416 A10 1.88147 -0.00008 0.00057 -0.00315 -0.00257 1.87891 A11 1.90903 -0.00006 0.00039 0.00012 0.00051 1.90953 A12 1.89077 0.00013 0.00011 0.00032 0.00043 1.89120 A13 1.90889 -0.00005 0.00040 0.00023 0.00062 1.90952 A14 1.89068 0.00014 0.00013 0.00038 0.00050 1.89118 A15 1.94320 0.00022 0.00022 0.00077 0.00099 1.94419 A16 1.88134 -0.00007 0.00059 -0.00305 -0.00245 1.87888 A17 1.91739 0.00008 -0.00114 0.00459 0.00345 1.92084 A18 1.92109 -0.00033 -0.00017 -0.00310 -0.00326 1.91783 A19 2.01443 0.00024 0.00107 -0.00090 0.00011 2.01453 A20 2.17778 0.00009 -0.00087 0.00219 0.00125 2.17904 A21 2.09095 -0.00033 -0.00022 -0.00142 -0.00171 2.08924 A22 2.12616 -0.00002 -0.00074 0.00162 0.00085 2.12701 A23 2.12692 0.00004 -0.00046 0.00126 0.00078 2.12770 A24 2.03006 -0.00002 0.00120 -0.00277 -0.00159 2.02847 D1 -3.13522 -0.00024 -0.00039 -0.01425 -0.01464 3.13332 D2 0.01366 0.00008 0.00051 0.00815 0.00865 0.02231 D3 -0.00385 0.00019 0.00017 -0.00025 -0.00007 -0.00392 D4 -3.13815 0.00051 0.00107 0.02215 0.02322 -3.11493 D5 -0.11322 -0.00026 -0.00023 -0.00699 -0.00722 -0.12044 D6 -2.18219 -0.00003 -0.00016 -0.00422 -0.00438 -2.18657 D7 2.00417 -0.00013 -0.00036 -0.00316 -0.00353 2.00064 D8 3.03538 0.00005 0.00065 0.01454 0.01518 3.05056 D9 0.96640 0.00028 0.00072 0.01731 0.01803 0.98443 D10 -1.13042 0.00019 0.00052 0.01836 0.01888 -1.11154 D11 1.01927 -0.00021 0.00105 -0.00640 -0.00536 1.01391 D12 -1.02692 -0.00018 0.00004 -0.00310 -0.00306 -1.02998 D13 3.14152 0.00000 0.00003 0.00002 0.00005 3.14157 D14 3.14147 0.00001 0.00002 0.00007 0.00008 3.14156 D15 1.09528 0.00004 -0.00099 0.00337 0.00239 1.09767 D16 -1.01946 0.00022 -0.00100 0.00649 0.00549 -1.01397 D17 -1.09523 -0.00005 0.00099 -0.00345 -0.00246 -1.09770 D18 -3.14142 -0.00001 -0.00002 -0.00014 -0.00016 -3.14158 D19 1.02702 0.00017 -0.00003 0.00297 0.00294 1.02997 D20 1.13051 -0.00019 -0.00054 -0.01852 -0.01906 1.11145 D21 -2.00411 0.00013 0.00034 0.00315 0.00349 -2.00063 D22 -3.03538 -0.00005 -0.00066 -0.01461 -0.01527 -3.05065 D23 0.11319 0.00027 0.00022 0.00705 0.00727 0.12046 D24 -0.96637 -0.00029 -0.00073 -0.01743 -0.01817 -0.98453 D25 2.18220 0.00003 0.00014 0.00423 0.00438 2.18658 D26 -0.01357 -0.00009 -0.00051 -0.00833 -0.00884 -0.02240 D27 3.13829 -0.00052 -0.00108 -0.02242 -0.02350 3.11479 D28 3.13529 0.00024 0.00038 0.01422 0.01460 -3.13330 D29 0.00395 -0.00019 -0.00019 0.00013 -0.00006 0.00389 Item Value Threshold Converged? Maximum Force 0.001032 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.019821 0.001800 NO RMS Displacement 0.005997 0.001200 NO Predicted change in Energy=-3.515592D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.959554 0.317563 -1.055478 2 1 0 -2.499485 -0.104910 -1.930134 3 1 0 -4.032703 0.338831 -1.047421 4 6 0 -2.246851 0.786666 -0.053097 5 1 0 -2.744296 1.209584 0.803558 6 6 0 -0.739281 0.820181 -0.008555 7 1 0 -0.329952 0.293550 -0.864297 8 1 0 -0.385150 0.318787 0.886795 9 6 0 -0.205332 2.278125 0.003785 10 1 0 -0.614696 2.804753 0.859509 11 1 0 -0.559485 2.779505 -0.891569 12 6 0 1.302257 2.311693 0.048363 13 1 0 1.799736 1.888714 -0.808222 14 6 0 2.014874 2.780818 1.050781 15 1 0 1.554695 3.203321 1.925352 16 1 0 3.088028 2.759505 1.042874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074788 0.000000 3 H 1.073390 1.823964 0.000000 4 C 1.316348 2.093323 2.092488 0.000000 5 H 2.073175 3.043173 2.417504 1.077111 0.000000 6 C 2.505651 2.765245 3.486771 1.508600 2.198010 7 H 2.636652 2.449827 3.707553 2.139091 3.074071 8 H 3.224901 3.547538 4.128709 2.137343 2.523097 9 C 3.542821 3.831715 4.417541 2.528930 2.868406 10 H 3.918118 4.449795 4.626005 2.751264 2.661370 11 H 3.442144 3.627957 4.247873 2.742562 3.179859 12 C 4.833017 4.920128 5.792644 3.864216 4.261403 13 H 5.018017 4.869962 6.039594 4.261407 4.869012 14 C 5.937078 6.131291 6.851200 4.832959 5.017927 15 H 6.131182 6.499657 6.947064 4.919983 4.869777 16 H 6.851234 6.947227 7.806011 5.792597 6.039497 6 7 8 9 10 6 C 0.000000 7 H 1.084981 0.000000 8 H 1.085567 1.752144 0.000000 9 C 1.552692 2.169709 2.156628 0.000000 10 H 2.169696 3.059204 2.496690 1.084979 0.000000 11 H 2.156615 2.496678 3.041069 1.085571 1.752130 12 C 2.528976 2.751355 2.742623 1.508621 2.139106 13 H 2.868420 2.661441 3.179855 2.198020 3.074075 14 C 3.542832 3.918194 3.442180 2.505637 2.636626 15 H 3.831667 4.449810 3.627965 2.765158 2.449722 16 H 4.417553 4.626103 4.247873 3.486782 3.707537 11 12 13 14 15 11 H 0.000000 12 C 2.137382 0.000000 13 H 2.523168 1.077095 0.000000 14 C 3.224910 1.316337 2.073168 0.000000 15 H 3.547452 2.093278 3.043134 1.074778 0.000000 16 H 4.128779 2.092502 2.417546 1.073394 1.823965 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956923 0.217531 -0.146772 2 1 0 2.977726 1.292041 -0.159601 3 1 0 3.871075 -0.277759 -0.413563 4 6 0 1.870247 -0.452836 0.173411 5 1 0 1.886359 -1.529810 0.167465 6 6 0 0.543791 0.173114 0.526363 7 1 0 0.647794 1.250833 0.596291 8 1 0 0.210535 -0.188936 1.493997 9 6 0 -0.543784 -0.173056 -0.526348 10 1 0 -0.647749 -1.250774 -0.596292 11 1 0 -0.210501 0.188994 -1.493978 12 6 0 -1.870288 0.452853 -0.173415 13 1 0 -1.886423 1.529811 -0.167375 14 6 0 -2.956909 -0.217591 0.146748 15 1 0 -2.977606 -1.292094 0.159482 16 1 0 -3.871087 0.277599 0.413658 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9034232 1.3635963 1.3464755 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0858524044 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692518297 A.U. after 13 cycles Convg = 0.3695D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103545 0.000373199 -0.000160610 2 1 0.000108841 -0.000115486 0.000227610 3 1 -0.000004408 -0.000258415 0.000289999 4 6 -0.000263694 0.001020483 -0.000689006 5 1 -0.000066089 -0.000441872 0.000034002 6 6 0.000415632 -0.000758427 0.000240917 7 1 -0.000207034 0.000080515 0.000034925 8 1 0.000196662 0.000077164 0.000056447 9 6 -0.000408817 0.000764659 -0.000247894 10 1 0.000208367 -0.000079440 -0.000032211 11 1 -0.000192793 -0.000078062 -0.000055663 12 6 0.000239730 -0.001031912 0.000690092 13 1 0.000071482 0.000439115 -0.000043663 14 6 -0.000093665 -0.000372433 0.000167434 15 1 -0.000108184 0.000118886 -0.000218796 16 1 0.000000425 0.000262026 -0.000293581 ------------------------------------------------------------------- Cartesian Forces: Max 0.001031912 RMS 0.000359611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000484965 RMS 0.000181928 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.79D-06 DEPred=-3.52D-05 R= 7.93D-02 Trust test= 7.93D-02 RLast= 6.21D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00240 0.01262 0.01733 Eigenvalues --- 0.02676 0.02681 0.02681 0.03600 0.04082 Eigenvalues --- 0.04387 0.05205 0.05368 0.08969 0.09175 Eigenvalues --- 0.12628 0.12733 0.14643 0.15996 0.16000 Eigenvalues --- 0.16000 0.16006 0.16085 0.20148 0.21954 Eigenvalues --- 0.22002 0.23038 0.27122 0.28519 0.29327 Eigenvalues --- 0.36971 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37265 0.37403 Eigenvalues --- 0.53930 0.61554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.83829103D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.52120 0.47880 Iteration 1 RMS(Cart)= 0.00300988 RMS(Int)= 0.00001409 Iteration 2 RMS(Cart)= 0.00001758 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000539 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03106 -0.00009 0.00000 -0.00026 -0.00026 2.03080 R2 2.02841 0.00000 -0.00005 0.00005 -0.00001 2.02841 R3 2.48754 -0.00038 -0.00037 -0.00005 -0.00042 2.48711 R4 2.03545 -0.00012 -0.00006 -0.00026 -0.00032 2.03512 R5 2.85084 0.00012 0.00068 0.00004 0.00072 2.85156 R6 2.05032 -0.00014 0.00024 -0.00061 -0.00036 2.04995 R7 2.05142 0.00008 0.00045 -0.00047 -0.00002 2.05140 R8 2.93416 -0.00008 -0.00140 0.00154 0.00014 2.93430 R9 2.05031 -0.00014 0.00024 -0.00060 -0.00036 2.04996 R10 2.05143 0.00007 0.00046 -0.00049 -0.00003 2.05140 R11 2.85088 0.00011 0.00066 0.00000 0.00066 2.85154 R12 2.03542 -0.00010 -0.00004 -0.00026 -0.00030 2.03511 R13 2.48752 -0.00037 -0.00030 -0.00012 -0.00042 2.48710 R14 2.03104 -0.00008 -0.00001 -0.00023 -0.00024 2.03080 R15 2.02842 0.00000 -0.00004 0.00002 -0.00002 2.02840 A1 2.02846 0.00021 0.00077 0.00058 0.00135 2.02981 A2 2.12705 -0.00012 -0.00043 -0.00041 -0.00083 2.12622 A3 2.12766 -0.00009 -0.00036 -0.00016 -0.00052 2.12714 A4 2.08921 -0.00008 0.00081 -0.00119 -0.00037 2.08885 A5 2.17907 -0.00010 -0.00059 -0.00009 -0.00067 2.17841 A6 2.01453 0.00019 -0.00005 0.00130 0.00127 2.01580 A7 1.92084 -0.00006 -0.00170 0.00027 -0.00142 1.91942 A8 1.91780 0.00028 0.00146 -0.00026 0.00120 1.91901 A9 1.94416 -0.00030 -0.00047 -0.00018 -0.00065 1.94351 A10 1.87891 0.00000 0.00123 -0.00052 0.00071 1.87961 A11 1.90953 0.00014 -0.00024 0.00047 0.00023 1.90976 A12 1.89120 -0.00005 -0.00020 0.00020 0.00000 1.89120 A13 1.90952 0.00015 -0.00030 0.00055 0.00025 1.90977 A14 1.89118 -0.00005 -0.00024 0.00026 0.00002 1.89120 A15 1.94419 -0.00031 -0.00047 -0.00020 -0.00067 1.94352 A16 1.87888 0.00000 0.00118 -0.00044 0.00073 1.87961 A17 1.92084 -0.00006 -0.00165 0.00022 -0.00143 1.91941 A18 1.91783 0.00028 0.00156 -0.00039 0.00117 1.91900 A19 2.01453 0.00019 -0.00005 0.00131 0.00127 2.01581 A20 2.17904 -0.00010 -0.00060 -0.00006 -0.00065 2.17839 A21 2.08924 -0.00008 0.00082 -0.00122 -0.00039 2.08885 A22 2.12701 -0.00012 -0.00041 -0.00039 -0.00080 2.12621 A23 2.12770 -0.00009 -0.00037 -0.00019 -0.00055 2.12714 A24 2.02847 0.00021 0.00076 0.00059 0.00135 2.02982 D1 3.13332 0.00034 0.00701 0.00226 0.00927 -3.14059 D2 0.02231 0.00000 -0.00414 0.00124 -0.00290 0.01942 D3 -0.00392 -0.00014 0.00004 0.00101 0.00104 -0.00289 D4 -3.11493 -0.00048 -0.01112 -0.00002 -0.01113 -3.12606 D5 -0.12044 0.00021 0.00346 -0.00050 0.00296 -0.11748 D6 -2.18657 0.00008 0.00210 0.00013 0.00223 -2.18434 D7 2.00064 0.00015 0.00169 0.00016 0.00185 2.00249 D8 3.05056 -0.00012 -0.00727 -0.00145 -0.00872 3.04184 D9 0.98443 -0.00025 -0.00863 -0.00082 -0.00946 0.97498 D10 -1.11154 -0.00018 -0.00904 -0.00079 -0.00984 -1.12137 D11 1.01391 0.00018 0.00257 -0.00048 0.00209 1.01600 D12 -1.02998 0.00013 0.00146 -0.00040 0.00107 -1.02891 D13 3.14157 0.00000 -0.00002 0.00004 0.00002 3.14159 D14 3.14156 0.00000 -0.00004 0.00007 0.00003 3.14158 D15 1.09767 -0.00005 -0.00114 0.00015 -0.00099 1.09668 D16 -1.01397 -0.00018 -0.00263 0.00059 -0.00204 -1.01601 D17 -1.09770 0.00005 0.00118 -0.00018 0.00100 -1.09669 D18 -3.14158 0.00000 0.00008 -0.00010 -0.00002 3.14158 D19 1.02997 -0.00013 -0.00141 0.00034 -0.00107 1.02890 D20 1.11145 0.00018 0.00913 0.00079 0.00992 1.12136 D21 -2.00063 -0.00015 -0.00167 -0.00021 -0.00188 -2.00251 D22 -3.05065 0.00012 0.00731 0.00150 0.00881 -3.04184 D23 0.12046 -0.00021 -0.00348 0.00050 -0.00299 0.11747 D24 -0.98453 0.00025 0.00870 0.00085 0.00955 -0.97498 D25 2.18658 -0.00008 -0.00210 -0.00015 -0.00225 2.18433 D26 -0.02240 0.00000 0.00423 -0.00126 0.00296 -0.01944 D27 3.11479 0.00048 0.01125 0.00001 0.01125 3.12604 D28 -3.13330 -0.00034 -0.00699 -0.00234 -0.00932 3.14056 D29 0.00389 0.00014 0.00003 -0.00107 -0.00103 0.00286 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.008561 0.001800 NO RMS Displacement 0.003011 0.001200 NO Predicted change in Energy=-1.699375D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.959995 0.319807 -1.056717 2 1 0 -2.498314 -0.103529 -1.929938 3 1 0 -4.033228 0.334324 -1.045895 4 6 0 -2.248398 0.790329 -0.054510 5 1 0 -2.747082 1.206333 0.804591 6 6 0 -0.740436 0.820563 -0.008077 7 1 0 -0.332696 0.292864 -0.863676 8 1 0 -0.387308 0.319259 0.887705 9 6 0 -0.204195 2.277748 0.003357 10 1 0 -0.611940 2.805455 0.858950 11 1 0 -0.557314 2.779048 -0.892431 12 6 0 1.303758 2.307998 0.049794 13 1 0 1.802457 1.891994 -0.809294 14 6 0 2.015324 2.778548 1.051997 15 1 0 1.553614 3.201908 1.925190 16 1 0 3.088557 2.764036 1.041199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074652 0.000000 3 H 1.073386 1.824612 0.000000 4 C 1.316123 2.092527 2.091986 0.000000 5 H 2.072614 3.042248 2.416375 1.076940 0.000000 6 C 2.505362 2.763625 3.486541 1.508979 2.199062 7 H 2.634519 2.446210 3.705248 2.138255 3.073565 8 H 3.224824 3.546013 4.126956 2.138535 2.522368 9 C 3.542842 3.830286 4.420331 2.528741 2.873357 10 H 3.919386 4.449549 4.630350 2.751933 2.668141 11 H 3.442054 3.626727 4.252318 2.741693 3.185655 12 C 4.832893 4.918388 5.794768 3.864195 4.265288 13 H 5.021349 4.871816 6.044629 4.265301 4.875762 14 C 5.936824 6.129538 6.852764 4.832877 5.021312 15 H 6.129514 6.496618 6.947171 4.918355 4.871760 16 H 6.852772 6.947209 7.808923 5.794755 6.044593 6 7 8 9 10 6 C 0.000000 7 H 1.084789 0.000000 8 H 1.085556 1.752431 0.000000 9 C 1.552764 2.169798 2.156683 0.000000 10 H 2.169803 3.059171 2.496488 1.084790 0.000000 11 H 2.156683 2.496476 3.041110 1.085556 1.752432 12 C 2.528743 2.751939 2.741693 1.508970 2.138245 13 H 2.873364 2.668155 3.185651 2.199059 3.073558 14 C 3.542835 3.919391 3.442054 2.505336 2.634484 15 H 3.830274 4.449547 3.626737 2.763585 2.446153 16 H 4.420323 4.630357 4.252309 3.486518 3.705213 11 12 13 14 15 11 H 0.000000 12 C 2.138519 0.000000 13 H 2.522360 1.076936 0.000000 14 C 3.224790 1.316114 2.072605 0.000000 15 H 3.545958 2.092514 3.042235 1.074651 0.000000 16 H 4.126927 2.091976 2.416367 1.073385 1.824616 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956719 -0.218540 -0.146807 2 1 0 -2.975853 -1.292989 -0.155153 3 1 0 -3.873385 0.275481 -0.407239 4 6 0 -1.870386 0.453787 0.169481 5 1 0 -1.890129 1.530544 0.167550 6 6 0 -0.544086 -0.170916 0.526819 7 1 0 -0.649559 -1.248081 0.600020 8 1 0 -0.210966 0.194410 1.493255 9 6 0 0.544091 0.170899 -0.526798 10 1 0 0.649563 1.248064 -0.600009 11 1 0 0.210976 -0.194437 -1.493233 12 6 0 1.870391 -0.453790 -0.169474 13 1 0 1.890152 -1.530544 -0.167531 14 6 0 2.956709 0.218558 0.146783 15 1 0 2.975820 1.293007 0.155087 16 1 0 3.873383 -0.275442 0.407224 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9125327 1.3635642 1.3463089 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0868949853 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692535142 A.U. after 13 cycles Convg = 0.3904D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019636 -0.000049631 -0.000024942 2 1 0.000009824 0.000030347 -0.000014375 3 1 0.000007070 0.000006818 0.000019823 4 6 0.000049240 0.000018863 0.000013036 5 1 -0.000006932 0.000019178 -0.000016761 6 6 -0.000069104 -0.000104151 0.000021672 7 1 -0.000017621 0.000045476 -0.000013685 8 1 0.000031764 0.000037541 0.000025872 9 6 0.000065051 0.000106505 -0.000024410 10 1 0.000017271 -0.000046439 0.000012884 11 1 -0.000033449 -0.000037887 -0.000025486 12 6 -0.000052721 -0.000022361 -0.000017981 13 1 0.000007555 -0.000021358 0.000015120 14 6 0.000026665 0.000053716 0.000032526 15 1 -0.000008741 -0.000031124 0.000015959 16 1 -0.000006237 -0.000005492 -0.000019252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106505 RMS 0.000036318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000039339 RMS 0.000019115 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.68D-05 DEPred=-1.70D-05 R= 9.91D-01 SS= 1.41D+00 RLast= 3.23D-02 DXNew= 4.2426D-01 9.6760D-02 Trust test= 9.91D-01 RLast= 3.23D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00239 0.01260 0.01749 Eigenvalues --- 0.02681 0.02681 0.02737 0.03828 0.04088 Eigenvalues --- 0.04355 0.05270 0.05369 0.08962 0.09139 Eigenvalues --- 0.12622 0.12713 0.14900 0.15815 0.15999 Eigenvalues --- 0.16000 0.16000 0.16080 0.20637 0.21955 Eigenvalues --- 0.22001 0.22961 0.27337 0.28519 0.29224 Eigenvalues --- 0.36642 0.37204 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37261 0.37379 Eigenvalues --- 0.53931 0.62190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.52392310D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84816 0.07562 0.07622 Iteration 1 RMS(Cart)= 0.00067200 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03080 0.00000 0.00004 -0.00004 0.00000 2.03080 R2 2.02841 -0.00001 -0.00001 -0.00001 -0.00002 2.02839 R3 2.48711 0.00002 0.00001 0.00002 0.00003 2.48714 R4 2.03512 0.00000 0.00004 -0.00006 -0.00002 2.03510 R5 2.85156 -0.00004 0.00000 -0.00009 -0.00009 2.85147 R6 2.04995 -0.00002 0.00009 -0.00015 -0.00006 2.04990 R7 2.05140 0.00001 0.00007 -0.00005 0.00003 2.05143 R8 2.93430 0.00000 -0.00024 0.00026 0.00002 2.93432 R9 2.04996 -0.00002 0.00009 -0.00015 -0.00006 2.04990 R10 2.05140 0.00001 0.00008 -0.00005 0.00003 2.05143 R11 2.85154 -0.00003 0.00000 -0.00008 -0.00008 2.85146 R12 2.03511 0.00000 0.00004 -0.00005 -0.00001 2.03510 R13 2.48710 0.00003 0.00002 0.00003 0.00005 2.48714 R14 2.03080 0.00000 0.00004 -0.00003 0.00000 2.03080 R15 2.02840 -0.00001 0.00000 -0.00001 -0.00001 2.02839 A1 2.02981 0.00002 -0.00008 0.00023 0.00015 2.02997 A2 2.12622 0.00000 0.00006 -0.00007 -0.00001 2.12621 A3 2.12714 -0.00002 0.00002 -0.00016 -0.00014 2.12701 A4 2.08885 -0.00001 0.00018 -0.00024 -0.00006 2.08879 A5 2.17841 -0.00001 0.00001 -0.00006 -0.00005 2.17835 A6 2.01580 0.00001 -0.00020 0.00030 0.00011 2.01590 A7 1.91942 0.00000 -0.00005 -0.00009 -0.00015 1.91927 A8 1.91901 0.00004 0.00005 0.00034 0.00039 1.91940 A9 1.94351 0.00000 0.00002 -0.00012 -0.00009 1.94342 A10 1.87961 0.00002 0.00009 0.00024 0.00033 1.87995 A11 1.90976 -0.00002 -0.00007 -0.00019 -0.00026 1.90950 A12 1.89120 -0.00003 -0.00003 -0.00018 -0.00021 1.89099 A13 1.90977 -0.00002 -0.00009 -0.00019 -0.00027 1.90950 A14 1.89120 -0.00003 -0.00004 -0.00017 -0.00021 1.89099 A15 1.94352 -0.00001 0.00003 -0.00013 -0.00010 1.94342 A16 1.87961 0.00002 0.00008 0.00026 0.00033 1.87994 A17 1.91941 0.00000 -0.00005 -0.00010 -0.00015 1.91927 A18 1.91900 0.00004 0.00007 0.00034 0.00041 1.91940 A19 2.01581 0.00001 -0.00020 0.00030 0.00010 2.01591 A20 2.17839 0.00000 0.00000 -0.00004 -0.00004 2.17835 A21 2.08885 -0.00001 0.00019 -0.00026 -0.00006 2.08879 A22 2.12621 0.00000 0.00006 -0.00006 -0.00001 2.12621 A23 2.12714 -0.00002 0.00002 -0.00016 -0.00013 2.12701 A24 2.02982 0.00002 -0.00008 0.00022 0.00014 2.02997 D1 -3.14059 -0.00003 -0.00029 -0.00072 -0.00101 3.14158 D2 0.01942 -0.00003 -0.00022 -0.00048 -0.00070 0.01872 D3 -0.00289 -0.00001 -0.00015 -0.00014 -0.00030 -0.00318 D4 -3.12606 0.00000 -0.00008 0.00009 0.00001 -3.12605 D5 -0.11748 0.00002 0.00010 -0.00069 -0.00059 -0.11807 D6 -2.18434 -0.00003 0.00000 -0.00115 -0.00115 -2.18549 D7 2.00249 -0.00001 -0.00001 -0.00108 -0.00109 2.00141 D8 3.04184 0.00003 0.00017 -0.00046 -0.00029 3.04155 D9 0.97498 -0.00002 0.00006 -0.00091 -0.00085 0.97412 D10 -1.12137 0.00000 0.00005 -0.00084 -0.00079 -1.12216 D11 1.01600 0.00002 0.00009 0.00034 0.00043 1.01643 D12 -1.02891 0.00002 0.00007 0.00023 0.00030 -1.02861 D13 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D14 3.14158 0.00000 -0.00001 0.00001 0.00000 3.14159 D15 1.09668 0.00000 -0.00003 -0.00009 -0.00012 1.09655 D16 -1.01601 -0.00002 -0.00011 -0.00032 -0.00043 -1.01644 D17 -1.09669 0.00000 0.00004 0.00010 0.00014 -1.09656 D18 3.14158 0.00000 0.00002 -0.00001 0.00001 3.14159 D19 1.02890 -0.00002 -0.00006 -0.00023 -0.00029 1.02860 D20 1.12136 0.00000 -0.00005 0.00086 0.00081 1.12217 D21 -2.00251 0.00001 0.00002 0.00109 0.00111 -2.00140 D22 -3.04184 -0.00003 -0.00017 0.00047 0.00030 -3.04154 D23 0.11747 -0.00002 -0.00010 0.00071 0.00061 0.11808 D24 -0.97498 0.00002 -0.00007 0.00093 0.00087 -0.97412 D25 2.18433 0.00003 0.00001 0.00116 0.00117 2.18550 D26 -0.01944 0.00003 0.00022 0.00051 0.00073 -0.01871 D27 3.12604 0.00000 0.00008 -0.00007 0.00001 3.12606 D28 3.14056 0.00003 0.00030 0.00074 0.00105 -3.14157 D29 0.00286 0.00001 0.00016 0.00016 0.00033 0.00319 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002301 0.001800 NO RMS Displacement 0.000672 0.001200 YES Predicted change in Energy=-1.783711D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.959683 0.319982 -1.056640 2 1 0 -2.497835 -0.102373 -1.930248 3 1 0 -4.032909 0.334451 -1.045811 4 6 0 -2.248246 0.790183 -0.054150 5 1 0 -2.747124 1.206031 0.804903 6 6 0 -0.740339 0.820527 -0.007605 7 1 0 -0.332655 0.292678 -0.863099 8 1 0 -0.386859 0.319984 0.888481 9 6 0 -0.204308 2.277807 0.002878 10 1 0 -0.611996 2.805656 0.858371 11 1 0 -0.557788 2.778349 -0.893209 12 6 0 1.303599 2.308155 0.049430 13 1 0 1.802482 1.892317 -0.809624 14 6 0 2.015032 2.778353 1.051928 15 1 0 1.553178 3.200691 1.925541 16 1 0 3.088257 2.763895 1.041100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074652 0.000000 3 H 1.073378 1.824690 0.000000 4 C 1.316138 2.092533 2.091914 0.000000 5 H 2.072584 3.042222 2.416203 1.076930 0.000000 6 C 2.505296 2.763529 3.486425 1.508930 2.199083 7 H 2.634290 2.445992 3.704998 2.138084 3.073451 8 H 3.225356 3.546807 4.127393 2.138785 2.522481 9 C 3.542281 3.829165 4.419793 2.528629 2.873650 10 H 3.918862 4.448530 4.629839 2.751752 2.668413 11 H 3.440839 3.624609 4.251163 2.741254 3.185743 12 C 4.832370 4.917385 5.794254 3.864010 4.265416 13 H 5.021103 4.871069 6.044379 4.265424 4.876125 14 C 5.936113 6.128452 6.852062 4.832367 5.021090 15 H 6.128442 6.495232 6.946123 4.917372 4.871046 16 H 6.852066 6.946138 7.808227 5.794254 6.044369 6 7 8 9 10 6 C 0.000000 7 H 1.084759 0.000000 8 H 1.085569 1.752631 0.000000 9 C 1.552774 2.169592 2.156546 0.000000 10 H 2.169591 3.058848 2.496029 1.084759 0.000000 11 H 2.156545 2.496027 3.040920 1.085570 1.752631 12 C 2.528631 2.751760 2.741255 1.508930 2.138083 13 H 2.873658 2.668429 3.185750 2.199083 3.073451 14 C 3.542282 3.918869 3.440839 2.505298 2.634290 15 H 3.829158 4.448530 3.624598 2.763531 2.445993 16 H 4.419798 4.629852 4.251168 3.486426 3.704998 11 12 13 14 15 11 H 0.000000 12 C 2.138787 0.000000 13 H 2.522482 1.076930 0.000000 14 C 3.225362 1.316140 2.072586 0.000000 15 H 3.546816 2.092535 3.042223 1.074652 0.000000 16 H 4.127397 2.091916 2.416205 1.073378 1.824690 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956343 -0.218947 0.146475 2 1 0 2.974967 -1.293412 0.153918 3 1 0 3.873044 0.274559 0.407726 4 6 0 1.870244 0.454154 -0.169027 5 1 0 1.890286 1.530891 -0.165281 6 6 0 0.543885 -0.169705 -0.527415 7 1 0 0.649391 -1.246696 -0.602650 8 1 0 0.210079 0.197700 -1.492842 9 6 0 -0.543884 0.169698 0.527417 10 1 0 -0.649386 1.246689 0.602654 11 1 0 -0.210077 -0.197709 1.492843 12 6 0 -1.870246 -0.454154 0.169029 13 1 0 -1.890297 -1.530891 0.165289 14 6 0 -2.956343 0.218954 -0.146478 15 1 0 -2.974955 1.293419 -0.153937 16 1 0 -3.873048 -0.274547 -0.407722 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9059115 1.3638407 1.3466136 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0946320636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692535280 A.U. after 13 cycles Convg = 0.3832D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005074 0.000014005 -0.000019023 2 1 -0.000000065 -0.000014814 0.000004729 3 1 0.000001287 0.000002955 0.000000766 4 6 0.000026245 -0.000001154 0.000018873 5 1 -0.000004893 -0.000005165 0.000004841 6 6 -0.000038176 -0.000052951 -0.000009994 7 1 0.000004247 -0.000000314 -0.000002098 8 1 -0.000003324 0.000008016 -0.000004642 9 6 0.000037759 0.000052801 0.000010522 10 1 -0.000004210 0.000000221 0.000001982 11 1 0.000003831 -0.000007997 0.000004839 12 6 -0.000024425 0.000002358 -0.000017073 13 1 0.000004878 0.000005383 -0.000005023 14 6 0.000002922 -0.000015218 0.000017195 15 1 0.000000138 0.000015199 -0.000005139 16 1 -0.000001141 -0.000003326 -0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052951 RMS 0.000016243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000053245 RMS 0.000008474 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.38D-07 DEPred=-1.78D-07 R= 7.74D-01 Trust test= 7.74D-01 RLast= 3.69D-03 DXMaxT set to 2.52D-01 ITU= 0 1 -1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00239 0.01260 0.01738 Eigenvalues --- 0.02681 0.02681 0.03185 0.04090 0.04333 Eigenvalues --- 0.04491 0.05237 0.05370 0.08663 0.08962 Eigenvalues --- 0.12621 0.12701 0.14848 0.15733 0.15998 Eigenvalues --- 0.16000 0.16000 0.16073 0.20518 0.21955 Eigenvalues --- 0.22001 0.23002 0.26632 0.28518 0.30044 Eigenvalues --- 0.36735 0.37207 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37312 0.37709 Eigenvalues --- 0.53949 0.61877 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.16186325D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93511 0.09882 -0.01568 -0.01825 Iteration 1 RMS(Cart)= 0.00009427 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03080 0.00000 -0.00001 0.00001 0.00001 2.03080 R2 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02839 R3 2.48714 0.00001 0.00000 0.00003 0.00003 2.48717 R4 2.03510 0.00000 -0.00001 0.00002 0.00001 2.03511 R5 2.85147 -0.00002 0.00000 -0.00009 -0.00008 2.85138 R6 2.04990 0.00000 -0.00002 0.00002 0.00000 2.04990 R7 2.05143 -0.00001 -0.00002 0.00000 -0.00002 2.05141 R8 2.93432 0.00005 0.00006 0.00012 0.00018 2.93450 R9 2.04990 0.00000 -0.00002 0.00002 0.00000 2.04990 R10 2.05143 -0.00001 -0.00002 0.00000 -0.00002 2.05141 R11 2.85146 -0.00002 0.00000 -0.00008 -0.00008 2.85139 R12 2.03510 0.00000 -0.00001 0.00002 0.00001 2.03511 R13 2.48714 0.00001 -0.00001 0.00003 0.00002 2.48717 R14 2.03080 0.00000 -0.00001 0.00001 0.00001 2.03080 R15 2.02839 0.00000 0.00000 -0.00001 0.00000 2.02839 A1 2.02997 0.00000 0.00001 0.00001 0.00001 2.02998 A2 2.12621 0.00000 -0.00001 0.00003 0.00002 2.12623 A3 2.12701 0.00000 0.00000 -0.00004 -0.00003 2.12697 A4 2.08879 0.00000 -0.00004 0.00002 -0.00002 2.08877 A5 2.17835 0.00000 0.00000 -0.00002 -0.00001 2.17834 A6 2.01590 0.00000 0.00004 0.00000 0.00003 2.01594 A7 1.91927 0.00000 0.00003 0.00002 0.00004 1.91931 A8 1.91940 0.00000 -0.00004 0.00007 0.00003 1.91943 A9 1.94342 0.00000 0.00000 -0.00002 -0.00002 1.94339 A10 1.87995 0.00000 -0.00004 0.00010 0.00006 1.88000 A11 1.90950 0.00000 0.00003 -0.00007 -0.00003 1.90947 A12 1.89099 0.00000 0.00002 -0.00010 -0.00008 1.89091 A13 1.90950 0.00000 0.00004 -0.00007 -0.00003 1.90947 A14 1.89099 0.00000 0.00002 -0.00010 -0.00008 1.89091 A15 1.94342 0.00000 0.00000 -0.00002 -0.00002 1.94340 A16 1.87994 0.00000 -0.00004 0.00010 0.00006 1.88000 A17 1.91927 0.00000 0.00002 0.00002 0.00005 1.91931 A18 1.91940 0.00000 -0.00005 0.00008 0.00003 1.91944 A19 2.01591 0.00000 0.00004 0.00000 0.00003 2.01594 A20 2.17835 0.00000 0.00000 -0.00001 -0.00001 2.17834 A21 2.08879 0.00000 -0.00004 0.00002 -0.00002 2.08877 A22 2.12621 0.00000 -0.00001 0.00003 0.00002 2.12623 A23 2.12701 0.00000 0.00000 -0.00004 -0.00004 2.12697 A24 2.02997 0.00000 0.00001 0.00001 0.00001 2.02998 D1 3.14158 0.00001 0.00011 0.00018 0.00029 -3.14131 D2 0.01872 0.00001 0.00010 0.00031 0.00041 0.01913 D3 -0.00318 0.00000 0.00005 -0.00007 -0.00001 -0.00320 D4 -3.12605 0.00000 0.00005 0.00006 0.00011 -3.12594 D5 -0.11807 0.00000 0.00001 -0.00008 -0.00007 -0.11814 D6 -2.18549 0.00000 0.00007 -0.00026 -0.00019 -2.18568 D7 2.00141 0.00000 0.00007 -0.00017 -0.00010 2.00131 D8 3.04155 0.00000 0.00000 0.00005 0.00005 3.04159 D9 0.97412 0.00000 0.00006 -0.00013 -0.00007 0.97406 D10 -1.12216 0.00000 0.00006 -0.00004 0.00002 -1.12214 D11 1.01643 0.00000 -0.00005 0.00004 -0.00001 1.01641 D12 -1.02861 0.00000 -0.00004 0.00002 -0.00002 -1.02863 D13 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D15 1.09655 0.00000 0.00002 -0.00002 0.00000 1.09655 D16 -1.01644 0.00000 0.00006 -0.00003 0.00003 -1.01641 D17 -1.09656 0.00000 -0.00002 0.00003 0.00001 -1.09655 D18 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D19 1.02860 0.00000 0.00004 -0.00001 0.00003 1.02863 D20 1.12217 0.00000 -0.00006 0.00003 -0.00004 1.12213 D21 -2.00140 0.00000 -0.00007 0.00016 0.00009 -2.00131 D22 -3.04154 0.00000 0.00000 -0.00006 -0.00006 -3.04160 D23 0.11808 0.00000 -0.00001 0.00007 0.00006 0.11814 D24 -0.97412 0.00000 -0.00006 0.00012 0.00006 -0.97406 D25 2.18550 0.00000 -0.00007 0.00025 0.00018 2.18568 D26 -0.01871 -0.00001 -0.00011 -0.00032 -0.00043 -0.01913 D27 3.12606 0.00000 -0.00005 -0.00007 -0.00012 3.12594 D28 -3.14157 -0.00001 -0.00012 -0.00018 -0.00030 3.14131 D29 0.00319 0.00000 -0.00006 0.00007 0.00001 0.00320 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000345 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-1.753632D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0848 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5528 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3084 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8228 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8685 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6789 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8104 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5028 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.966 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9736 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3495 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7129 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4062 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3459 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4061 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3458 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3497 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7129 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9659 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9737 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5029 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8104 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6788 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8228 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8686 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3084 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -180.0005 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.0725 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1822 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1093 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -6.7651 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -125.2196 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.6721 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 174.2678 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 55.8133 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.2951 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.2371 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.9349 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -180.0003 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -180.0002 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 62.8278 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.2376 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -62.8281 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.9346 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.2956 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6716 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.2672 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.7655 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -55.8127 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 125.22 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0718 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1098 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 180.001 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1826 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.959683 0.319982 -1.056640 2 1 0 -2.497835 -0.102373 -1.930248 3 1 0 -4.032909 0.334451 -1.045811 4 6 0 -2.248246 0.790183 -0.054150 5 1 0 -2.747124 1.206031 0.804903 6 6 0 -0.740339 0.820527 -0.007605 7 1 0 -0.332655 0.292678 -0.863099 8 1 0 -0.386859 0.319984 0.888481 9 6 0 -0.204308 2.277807 0.002878 10 1 0 -0.611996 2.805656 0.858371 11 1 0 -0.557788 2.778349 -0.893209 12 6 0 1.303599 2.308155 0.049430 13 1 0 1.802482 1.892317 -0.809624 14 6 0 2.015032 2.778353 1.051928 15 1 0 1.553178 3.200691 1.925541 16 1 0 3.088257 2.763895 1.041100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074652 0.000000 3 H 1.073378 1.824690 0.000000 4 C 1.316138 2.092533 2.091914 0.000000 5 H 2.072584 3.042222 2.416203 1.076930 0.000000 6 C 2.505296 2.763529 3.486425 1.508930 2.199083 7 H 2.634290 2.445992 3.704998 2.138084 3.073451 8 H 3.225356 3.546807 4.127393 2.138785 2.522481 9 C 3.542281 3.829165 4.419793 2.528629 2.873650 10 H 3.918862 4.448530 4.629839 2.751752 2.668413 11 H 3.440839 3.624609 4.251163 2.741254 3.185743 12 C 4.832370 4.917385 5.794254 3.864010 4.265416 13 H 5.021103 4.871069 6.044379 4.265424 4.876125 14 C 5.936113 6.128452 6.852062 4.832367 5.021090 15 H 6.128442 6.495232 6.946123 4.917372 4.871046 16 H 6.852066 6.946138 7.808227 5.794254 6.044369 6 7 8 9 10 6 C 0.000000 7 H 1.084759 0.000000 8 H 1.085569 1.752631 0.000000 9 C 1.552774 2.169592 2.156546 0.000000 10 H 2.169591 3.058848 2.496029 1.084759 0.000000 11 H 2.156545 2.496027 3.040920 1.085570 1.752631 12 C 2.528631 2.751760 2.741255 1.508930 2.138083 13 H 2.873658 2.668429 3.185750 2.199083 3.073451 14 C 3.542282 3.918869 3.440839 2.505298 2.634290 15 H 3.829158 4.448530 3.624598 2.763531 2.445993 16 H 4.419798 4.629852 4.251168 3.486426 3.704998 11 12 13 14 15 11 H 0.000000 12 C 2.138787 0.000000 13 H 2.522482 1.076930 0.000000 14 C 3.225362 1.316140 2.072586 0.000000 15 H 3.546816 2.092535 3.042223 1.074652 0.000000 16 H 4.127397 2.091916 2.416205 1.073378 1.824690 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956343 -0.218947 0.146475 2 1 0 2.974967 -1.293412 0.153918 3 1 0 3.873044 0.274559 0.407726 4 6 0 1.870244 0.454154 -0.169027 5 1 0 1.890286 1.530891 -0.165281 6 6 0 0.543885 -0.169705 -0.527415 7 1 0 0.649391 -1.246696 -0.602650 8 1 0 0.210079 0.197700 -1.492842 9 6 0 -0.543884 0.169698 0.527417 10 1 0 -0.649386 1.246689 0.602654 11 1 0 -0.210077 -0.197709 1.492843 12 6 0 -1.870246 -0.454154 0.169029 13 1 0 -1.890297 -1.530891 0.165289 14 6 0 -2.956343 0.218954 -0.146478 15 1 0 -2.974955 1.293419 -0.153937 16 1 0 -3.873048 -0.274547 -0.407722 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9059115 1.3638407 1.3466136 ********************************************************************** 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 -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09910 -1.05402 -0.97644 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61329 Alpha occ. eigenvalues -- -0.56625 -0.56538 -0.52798 -0.49668 -0.48256 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19658 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33427 0.34210 0.37388 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43788 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60384 0.60433 0.85537 0.90358 0.92874 Alpha virt. eigenvalues -- 0.94065 0.98691 0.99996 1.01562 1.01844 Alpha virt. eigenvalues -- 1.09458 1.10511 1.11893 1.12370 1.12459 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30307 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36847 1.39496 1.39599 1.42241 Alpha virt. eigenvalues -- 1.43029 1.46179 1.62115 1.66275 1.72138 Alpha virt. eigenvalues -- 1.76262 1.81098 1.98569 2.16364 2.22785 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195540 0.399802 0.396010 0.544578 -0.040982 -0.080080 2 H 0.399802 0.469534 -0.021669 -0.054806 0.002310 -0.001950 3 H 0.396010 -0.021669 0.466147 -0.051139 -0.002115 0.002627 4 C 0.544578 -0.054806 -0.051139 5.268813 0.398236 0.273850 5 H -0.040982 0.002310 -0.002115 0.398236 0.459316 -0.040153 6 C -0.080080 -0.001950 0.002627 0.273850 -0.040153 5.462962 7 H 0.001785 0.002262 0.000055 -0.049633 0.002211 0.391652 8 H 0.000949 0.000058 -0.000059 -0.045506 -0.000553 0.382660 9 C 0.000763 0.000056 -0.000070 -0.082171 -0.000137 0.234553 10 H 0.000182 0.000003 0.000000 -0.000107 0.001404 -0.043508 11 H 0.000917 0.000062 -0.000010 0.000959 0.000209 -0.049128 12 C -0.000055 -0.000001 0.000001 0.004459 -0.000033 -0.082170 13 H 0.000002 0.000000 0.000000 -0.000033 0.000000 -0.000137 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000763 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001785 0.000949 0.000763 0.000182 0.000917 -0.000055 2 H 0.002262 0.000058 0.000056 0.000003 0.000062 -0.000001 3 H 0.000055 -0.000059 -0.000070 0.000000 -0.000010 0.000001 4 C -0.049633 -0.045506 -0.082171 -0.000107 0.000959 0.004459 5 H 0.002211 -0.000553 -0.000137 0.001404 0.000209 -0.000033 6 C 0.391652 0.382660 0.234553 -0.043508 -0.049128 -0.082170 7 H 0.499285 -0.022578 -0.043508 0.002814 -0.001046 -0.000107 8 H -0.022578 0.500978 -0.049127 -0.001046 0.003367 0.000959 9 C -0.043508 -0.049127 5.462962 0.391652 0.382660 0.273850 10 H 0.002814 -0.001046 0.391652 0.499285 -0.022578 -0.049633 11 H -0.001046 0.003367 0.382660 -0.022578 0.500978 -0.045505 12 C -0.000107 0.000959 0.273850 -0.049633 -0.045505 5.268812 13 H 0.001404 0.000209 -0.040153 0.002211 -0.000553 0.398235 14 C 0.000182 0.000917 -0.080080 0.001785 0.000949 0.544578 15 H 0.000003 0.000062 -0.001950 0.002262 0.000057 -0.054806 16 H 0.000000 -0.000010 0.002627 0.000055 -0.000059 -0.051138 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000033 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000137 0.000763 0.000056 -0.000070 7 H 0.001404 0.000182 0.000003 0.000000 8 H 0.000209 0.000917 0.000062 -0.000010 9 C -0.040153 -0.080080 -0.001950 0.002627 10 H 0.002211 0.001785 0.002262 0.000055 11 H -0.000553 0.000949 0.000057 -0.000059 12 C 0.398235 0.544578 -0.054806 -0.051138 13 H 0.459316 -0.040982 0.002310 -0.002115 14 C -0.040982 5.195540 0.399801 0.396009 15 H 0.002310 0.399801 0.469534 -0.021669 16 H -0.002115 0.396009 -0.021669 0.466147 Mulliken atomic charges: 1 1 C -0.419410 2 H 0.204340 3 H 0.210222 4 C -0.207447 5 H 0.220286 6 C -0.451928 7 H 0.215217 8 H 0.228719 9 C -0.451928 10 H 0.215217 11 H 0.228720 12 C -0.207447 13 H 0.220286 14 C -0.419410 15 H 0.204340 16 H 0.210222 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004848 4 C 0.012840 6 C -0.007992 9 C -0.007992 12 C 0.012839 14 C -0.004848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2767 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8995 YY= -36.1949 ZZ= -42.0926 XY= -0.0378 XZ= 1.6282 YZ= -0.2385 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1628 YY= 2.8674 ZZ= -3.0303 XY= -0.0378 XZ= 1.6282 YZ= -0.2385 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1436 YYYY= -93.2273 ZZZZ= -87.8178 XXXY= 3.9010 XXXZ= 36.2305 YYYX= -1.7142 YYYZ= -0.1256 ZZZX= 1.0243 ZZZY= -1.3293 XXYY= -183.2106 XXZZ= -217.8962 YYZZ= -33.4069 XXYZ= 1.2336 YYXZ= 0.6212 ZZXY= -0.2040 N-N= 2.130946320636D+02 E-N=-9.643642479618D+02 KE= 2.312829295316D+02 1|1|UNPC-CHWS-LAP44|FOpt|RHF|3-21G|C6H10|JA2209|08-Feb-2012|0||# opt h f/3-21g geom=connectivity||Title Card Required||0,1|C,-2.9596832765,0. 3199822145,-1.0566402678|H,-2.4978354269,-0.1023726593,-1.9302477509|H ,-4.0329089762,0.3344507412,-1.0458108893|C,-2.2482463848,0.7901830799 ,-0.0541496559|H,-2.7471235225,1.2060306863,0.8049027909|C,-0.74033925 77,0.820526885,-0.0076046742|H,-0.3326545938,0.2926781931,-0.863099311 5|H,-0.3868590308,0.3199837751,0.888480805|C,-0.2043075347,2.277807418 5,0.0028779711|H,-0.6119961255,2.8056563105,0.8583709663|H,-0.55778815 55,2.778348716,-0.8932088514|C,1.3035991177,2.308155255,0.0494296344|H ,1.8024822519,1.8923166633,-0.8096235771|C,2.0150317098,2.7783527231,1 .0519278962|H,1.5531780631,3.200690919,1.9255407377|H,3.0882572924,2.7 638947787,1.0411002464||Version=IA32W-G09RevB.01|State=1-A|HF=-231.692 5353|RMSD=3.832e-009|RMSF=1.624e-005|Dipole=0.,-0.0000005,-0.0000004|Q uadrupole=0.8249119,-2.0949372,1.2700253,-0.5342707,-0.3827351,1.59440 24|PG=C01 [X(C6H10)]||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 08 12:13:34 2012.