Entering Link 1 = C:\G09W\l1.exe PID= 4492. 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 24-Nov-2013 ****************************************** %chk=C:\Users\Keir\Dropbox\Physical Computational\anti2HF.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; ------------ anti2 HF opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.55385 1.88388 0.00057 C -0.98203 2.71361 -0.92751 H -1.47951 2.38441 -1.81882 H -0.84838 3.77404 -0.82837 C 0.55385 -1.88388 -0.00009 C 0.99795 -2.71483 0.91937 H 1.51102 -2.38683 1.80225 H 0.86212 -3.77509 0.82142 H -0.06283 2.28739 0.86982 H 0.0469 -2.28617 -0.86072 C -0.66994 0.37427 0.00024 H -1.24625 0.07674 -0.87171 H -1.24666 0.0763 0.87182 C 0.66994 -0.37427 0.00024 H 1.24646 -0.07637 -0.87144 H 1.24645 -0.07667 0.87208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 estimate D2E/DX2 ! ! R2 R(1,9) 1.0768 estimate D2E/DX2 ! ! R3 R(1,11) 1.5141 estimate D2E/DX2 ! ! R4 R(2,3) 1.0725 estimate D2E/DX2 ! ! R5 R(2,4) 1.0734 estimate D2E/DX2 ! ! R6 R(5,6) 1.3165 estimate D2E/DX2 ! ! R7 R(5,10) 1.0768 estimate D2E/DX2 ! ! R8 R(5,14) 1.5141 estimate D2E/DX2 ! ! R9 R(6,7) 1.0725 estimate D2E/DX2 ! ! R10 R(6,8) 1.0734 estimate D2E/DX2 ! ! R11 R(11,12) 1.0867 estimate D2E/DX2 ! ! R12 R(11,13) 1.0868 estimate D2E/DX2 ! ! R13 R(11,14) 1.5348 estimate D2E/DX2 ! ! R14 R(14,15) 1.0867 estimate D2E/DX2 ! ! R15 R(14,16) 1.0868 estimate D2E/DX2 ! ! A1 A(2,1,9) 118.7653 estimate D2E/DX2 ! ! A2 A(2,1,11) 127.1076 estimate D2E/DX2 ! ! A3 A(9,1,11) 114.1271 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.9069 estimate D2E/DX2 ! ! A5 A(1,2,4) 121.1338 estimate D2E/DX2 ! ! A6 A(3,2,4) 115.9593 estimate D2E/DX2 ! ! A7 A(6,5,10) 118.7653 estimate D2E/DX2 ! ! A8 A(6,5,14) 127.1076 estimate D2E/DX2 ! ! A9 A(10,5,14) 114.1271 estimate D2E/DX2 ! ! A10 A(5,6,7) 122.9069 estimate D2E/DX2 ! ! A11 A(5,6,8) 121.1338 estimate D2E/DX2 ! ! A12 A(7,6,8) 115.9593 estimate D2E/DX2 ! ! A13 A(1,11,12) 108.2895 estimate D2E/DX2 ! ! A14 A(1,11,13) 108.2937 estimate D2E/DX2 ! ! A15 A(1,11,14) 114.7933 estimate D2E/DX2 ! ! A16 A(12,11,13) 106.6781 estimate D2E/DX2 ! ! A17 A(12,11,14) 109.2352 estimate D2E/DX2 ! ! A18 A(13,11,14) 109.2423 estimate D2E/DX2 ! ! A19 A(5,14,11) 114.7933 estimate D2E/DX2 ! ! A20 A(5,14,15) 108.2895 estimate D2E/DX2 ! ! A21 A(5,14,16) 108.2937 estimate D2E/DX2 ! ! A22 A(11,14,15) 109.2352 estimate D2E/DX2 ! ! A23 A(11,14,16) 109.2423 estimate D2E/DX2 ! ! A24 A(15,14,16) 106.6781 estimate D2E/DX2 ! ! D1 D(9,1,2,3) -179.9755 estimate D2E/DX2 ! ! D2 D(9,1,2,4) 0.0183 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -0.011 estimate D2E/DX2 ! ! D4 D(11,1,2,4) 179.9828 estimate D2E/DX2 ! ! D5 D(2,1,11,12) -4.4755 estimate D2E/DX2 ! ! D6 D(2,1,11,13) -119.7921 estimate D2E/DX2 ! ! D7 D(2,1,11,14) 117.86 estimate D2E/DX2 ! ! D8 D(9,1,11,12) 175.4904 estimate D2E/DX2 ! ! D9 D(9,1,11,13) 60.1737 estimate D2E/DX2 ! ! D10 D(9,1,11,14) -62.1741 estimate D2E/DX2 ! ! D11 D(10,5,6,7) -179.9755 estimate D2E/DX2 ! ! D12 D(10,5,6,8) 0.0183 estimate D2E/DX2 ! ! D13 D(14,5,6,7) -0.011 estimate D2E/DX2 ! ! D14 D(14,5,6,8) 179.9828 estimate D2E/DX2 ! ! D15 D(6,5,14,11) -118.85 estimate D2E/DX2 ! ! D16 D(6,5,14,15) 118.8145 estimate D2E/DX2 ! ! D17 D(6,5,14,16) 3.4979 estimate D2E/DX2 ! ! D18 D(10,5,14,11) 61.1159 estimate D2E/DX2 ! ! D19 D(10,5,14,15) -61.2196 estimate D2E/DX2 ! ! D20 D(10,5,14,16) -176.5363 estimate D2E/DX2 ! ! D21 D(1,11,14,5) 180.0 estimate D2E/DX2 ! ! D22 D(1,11,14,15) -58.1771 estimate D2E/DX2 ! ! D23 D(1,11,14,16) 58.1662 estimate D2E/DX2 ! ! D24 D(12,11,14,5) -58.1771 estimate D2E/DX2 ! ! D25 D(12,11,14,15) 63.6459 estimate D2E/DX2 ! ! D26 D(12,11,14,16) 179.9891 estimate D2E/DX2 ! ! D27 D(13,11,14,5) 58.1662 estimate D2E/DX2 ! ! D28 D(13,11,14,15) 179.9891 estimate D2E/DX2 ! ! D29 D(13,11,14,16) -63.6677 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 -0.553851 1.883883 0.000575 2 6 0 -0.982032 2.713610 -0.927506 3 1 0 -1.479512 2.384411 -1.818821 4 1 0 -0.848383 3.774038 -0.828371 5 6 0 0.553851 -1.883883 -0.000094 6 6 0 0.997950 -2.714832 0.919373 7 1 0 1.511016 -2.386830 1.802254 8 1 0 0.862124 -3.775093 0.821415 9 1 0 -0.062829 2.287389 0.869822 10 1 0 0.046903 -2.286167 -0.860723 11 6 0 -0.669936 0.374268 0.000240 12 1 0 -1.246249 0.076740 -0.871706 13 1 0 -1.246660 0.076295 0.871818 14 6 0 0.669936 -0.374268 0.000240 15 1 0 1.246456 -0.076370 -0.871443 16 1 0 1.246453 -0.076665 0.872082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316480 0.000000 3 H 2.101803 1.072521 0.000000 4 H 2.084847 1.073405 1.819445 0.000000 5 C 3.927221 4.935177 5.065636 5.887646 0.000000 6 C 4.939682 6.066240 6.295856 6.969145 1.316480 7 H 5.074319 6.299314 6.694788 7.102341 2.101803 8 H 5.890906 6.968709 7.098845 7.914355 2.084847 9 H 1.076806 2.063246 3.040593 2.389786 4.305411 10 H 4.300239 5.104991 5.006215 6.126064 1.076806 11 C 1.514071 2.535870 2.829324 3.503837 2.568444 12 H 2.122747 2.650661 2.505351 3.718896 2.800735 13 H 2.122834 3.203596 3.552627 4.089324 2.800780 14 C 2.568444 3.622803 3.942007 4.494478 1.514071 15 H 2.800735 3.571175 3.792607 4.383589 2.122747 16 H 2.800780 3.998787 4.552883 4.701892 2.122834 6 7 8 9 10 6 C 0.000000 7 H 1.072521 0.000000 8 H 1.073405 1.819445 0.000000 9 H 5.113700 5.019437 6.132828 0.000000 10 H 2.063246 3.040593 2.389786 4.891241 0.000000 11 C 3.628938 3.953159 4.498748 2.187414 2.886699 12 H 4.004656 4.563086 4.706222 3.052928 2.693639 13 H 3.582028 3.812804 4.391207 2.508066 3.202535 14 C 2.535870 2.829324 3.503837 2.894398 2.187414 15 H 3.198477 3.543568 4.085833 3.214590 2.514407 16 H 2.650267 2.504411 3.718688 2.702403 3.053429 11 12 13 14 15 11 C 0.000000 12 H 1.086716 0.000000 13 H 1.086760 1.743525 0.000000 14 C 1.534784 2.153013 2.153136 0.000000 15 H 2.153013 2.497404 3.045964 1.086716 0.000000 16 H 2.153136 3.045964 2.497801 1.086760 1.743525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.910199 -0.428350 0.164994 2 6 0 3.021352 0.203339 -0.150324 3 1 0 3.085944 1.271984 -0.214564 4 1 0 3.925722 -0.335497 -0.360013 5 6 0 -1.908675 0.428560 -0.158999 6 6 0 -3.024305 -0.203764 0.138751 7 1 0 -3.093279 -1.273031 0.185790 8 1 0 -3.928062 0.335159 0.350843 9 1 0 1.920773 -1.504140 0.210540 10 1 0 -1.914770 1.504985 -0.186967 11 6 0 0.566389 0.191469 0.485010 12 1 0 0.681852 1.272020 0.490508 13 1 0 0.289239 -0.097729 1.495258 14 6 0 -0.564865 -0.191260 -0.479015 15 1 0 -0.287692 0.098149 -1.489148 16 1 0 -0.680303 -1.271856 -0.484748 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0202970 1.3112606 1.2927205 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 211.7318785928 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) = -231.690562358 A.U. after 11 cycles Convg = 0.3471D-08 -V/T = 2.0018 ********************************************************************** 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 -- -11.17422 -11.17404 -11.16919 -11.16895 -11.15924 Alpha occ. eigenvalues -- -11.15919 -1.09770 -1.05378 -0.98059 -0.86947 Alpha occ. eigenvalues -- -0.76049 -0.75429 -0.65649 -0.63841 -0.61398 Alpha occ. eigenvalues -- -0.56934 -0.56900 -0.53246 -0.49356 -0.48038 Alpha occ. eigenvalues -- -0.45940 -0.37295 -0.35622 Alpha virt. eigenvalues -- 0.18436 0.19329 0.28292 0.28839 0.30324 Alpha virt. eigenvalues -- 0.32506 0.33247 0.33753 0.37145 0.37251 Alpha virt. eigenvalues -- 0.37546 0.39582 0.45206 0.51598 0.51685 Alpha virt. eigenvalues -- 0.60585 0.60794 0.86100 0.88678 0.92633 Alpha virt. eigenvalues -- 0.95257 0.98529 1.00259 1.01651 1.01868 Alpha virt. eigenvalues -- 1.09242 1.10890 1.11991 1.12313 1.12918 Alpha virt. eigenvalues -- 1.19634 1.19770 1.27447 1.30559 1.33345 Alpha virt. eigenvalues -- 1.36251 1.36863 1.39504 1.39638 1.42037 Alpha virt. eigenvalues -- 1.42417 1.46311 1.61982 1.65124 1.70774 Alpha virt. eigenvalues -- 1.76181 1.81244 1.98297 2.13173 2.21728 Alpha virt. eigenvalues -- 2.54244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250137 0.550337 -0.052362 -0.052466 0.003568 -0.000039 2 C 0.550337 5.190165 0.397637 0.396759 -0.000039 0.000000 3 H -0.052362 0.397637 0.467640 -0.022057 0.000000 0.000000 4 H -0.052466 0.396759 -0.022057 0.466420 0.000000 0.000000 5 C 0.003568 -0.000039 0.000000 0.000000 5.250295 0.550548 6 C -0.000039 0.000000 0.000000 0.000000 0.550548 5.189998 7 H 0.000000 0.000000 0.000000 0.000000 -0.052368 0.397643 8 H 0.000000 0.000000 0.000000 0.000000 -0.052486 0.396768 9 H 0.398147 -0.043975 0.002381 -0.002458 -0.000039 0.000002 10 H -0.000039 0.000002 0.000000 0.000000 0.398078 -0.043943 11 C 0.274438 -0.071332 -0.001559 0.002519 -0.071192 0.000903 12 H -0.052491 0.001569 0.002245 0.000044 -0.000357 0.000128 13 H -0.048267 0.000599 0.000049 -0.000064 0.000724 0.000593 14 C -0.071325 0.000874 0.000018 -0.000058 0.274087 -0.071209 15 H 0.000702 0.000622 0.000038 -0.000008 -0.048390 0.000528 16 H -0.000339 0.000131 0.000003 0.000000 -0.052509 0.001590 7 8 9 10 11 12 1 C 0.000000 0.000000 0.398147 -0.000039 0.274438 -0.052491 2 C 0.000000 0.000000 -0.043975 0.000002 -0.071332 0.001569 3 H 0.000000 0.000000 0.002381 0.000000 -0.001559 0.002245 4 H 0.000000 0.000000 -0.002458 0.000000 0.002519 0.000044 5 C -0.052368 -0.052486 -0.000039 0.398078 -0.071192 -0.000357 6 C 0.397643 0.396768 0.000002 -0.043943 0.000903 0.000128 7 H 0.467643 -0.022059 0.000000 0.002381 0.000017 0.000003 8 H -0.022059 0.466465 0.000000 -0.002459 -0.000058 0.000000 9 H 0.000000 0.000000 0.468037 0.000000 -0.043584 0.002556 10 H 0.002381 -0.002459 0.000000 0.468122 0.000004 0.001600 11 C 0.000017 -0.000058 -0.043584 0.000004 5.452715 0.389578 12 H 0.000003 0.000000 0.002556 0.001600 0.389578 0.508731 13 H 0.000036 -0.000008 -0.000587 0.000176 0.383576 -0.023685 14 C -0.001556 0.002520 0.000050 -0.043616 0.233698 -0.045532 15 H 0.000052 -0.000064 0.000168 -0.000521 -0.048734 -0.001331 16 H 0.002248 0.000044 0.001557 0.002558 -0.045484 0.003142 13 14 15 16 1 C -0.048267 -0.071325 0.000702 -0.000339 2 C 0.000599 0.000874 0.000622 0.000131 3 H 0.000049 0.000018 0.000038 0.000003 4 H -0.000064 -0.000058 -0.000008 0.000000 5 C 0.000724 0.274087 -0.048390 -0.052509 6 C 0.000593 -0.071209 0.000528 0.001590 7 H 0.000036 -0.001556 0.000052 0.002248 8 H -0.000008 0.002520 -0.000064 0.000044 9 H -0.000587 0.000050 0.000168 0.001557 10 H 0.000176 -0.043616 -0.000521 0.002558 11 C 0.383576 0.233698 -0.048734 -0.045484 12 H -0.023685 -0.045532 -0.001331 0.003142 13 H 0.503733 -0.048713 0.003368 -0.001326 14 C -0.048713 5.452907 0.383499 0.389561 15 H 0.003368 0.383499 0.503676 -0.023640 16 H -0.001326 0.389561 -0.023640 0.508646 Mulliken atomic charges: 1 1 C -0.200001 2 C -0.423348 3 H 0.205968 4 H 0.211369 5 C -0.199921 6 C -0.423510 7 H 0.205962 8 H 0.211337 9 H 0.217745 10 H 0.217656 11 C -0.455503 12 H 0.213801 13 H 0.229795 14 C -0.455205 15 H 0.230037 16 H 0.213817 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017744 2 C -0.006011 5 C 0.017735 6 C -0.006211 11 C -0.011907 14 C -0.011351 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 939.3689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0022 Y= -0.0005 Z= 0.0018 Tot= 0.0029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3956 YY= -36.4512 ZZ= -42.0935 XY= 0.0738 XZ= -1.3814 YZ= -0.4689 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5845 YY= 2.5288 ZZ= -3.1134 XY= 0.0738 XZ= -1.3814 YZ= -0.4689 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0583 YYY= -0.0019 ZZZ= 0.0240 XYY= -0.0053 XXY= -0.0681 XXZ= -0.0921 XZZ= 0.0472 YZZ= 0.0000 YYZ= 0.0090 XYZ= -0.1269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1054.0343 YYYY= -92.6031 ZZZZ= -82.8941 XXXY= -4.1077 XXXZ= -34.1082 YYYX= 2.3636 YYYZ= -1.0041 ZZZX= -0.3344 ZZZY= -1.2574 XXYY= -189.4089 XXZZ= -226.6015 YYZZ= -32.6652 XXYZ= -0.3446 YYXZ= -0.8994 ZZXY= 0.2404 N-N= 2.117318785928D+02 E-N=-9.615869606568D+02 KE= 2.312687598645D+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 0.009225559 -0.001680054 0.004940732 2 6 0.000458229 -0.002154593 0.000376872 3 1 -0.000485353 -0.002017367 -0.000860537 4 1 -0.000405117 0.000092899 0.000160589 5 6 -0.009436247 0.001706535 -0.004744463 6 6 -0.000474660 0.002150526 -0.000364456 7 1 0.000481683 0.002014821 0.000861417 8 1 0.000434269 -0.000094243 -0.000188578 9 1 0.000511416 0.001187330 0.000440593 10 1 -0.000428560 -0.001200002 -0.000504615 11 6 -0.018868708 -0.000882171 -0.008149332 12 1 0.000027113 -0.001627612 0.000191563 13 1 0.001544288 -0.001330794 0.000543355 14 6 0.018964592 0.000854731 0.008146811 15 1 -0.001545424 0.001372001 -0.000600244 16 1 -0.000003081 0.001607993 -0.000249707 ------------------------------------------------------------------- Cartesian Forces: Max 0.018964592 RMS 0.004820600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012882141 RMS 0.003418385 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 --- 0.00306 0.00580 0.00580 0.01676 0.01676 Eigenvalues --- 0.03194 0.03194 0.03194 0.03194 0.03840 Eigenvalues --- 0.03840 0.05319 0.05319 0.09707 0.09707 Eigenvalues --- 0.13057 0.13057 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21989 0.21989 Eigenvalues --- 0.22000 0.22000 0.28986 0.30945 0.30945 Eigenvalues --- 0.35190 0.35190 0.35195 0.35195 0.36383 Eigenvalues --- 0.36383 0.36803 0.36803 0.36913 0.36913 Eigenvalues --- 0.62817 0.62817 RFO step: Lambda=-3.87253623D-03 EMin= 3.05816968D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04564023 RMS(Int)= 0.00063511 Iteration 2 RMS(Cart)= 0.00092651 RMS(Int)= 0.00029714 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00029714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48779 -0.00220 0.00000 -0.00348 -0.00348 2.48430 R2 2.03487 0.00103 0.00000 0.00281 0.00281 2.03768 R3 2.86118 -0.00384 0.00000 -0.01227 -0.01227 2.84891 R4 2.02677 0.00156 0.00000 0.00418 0.00418 2.03095 R5 2.02844 0.00006 0.00000 0.00015 0.00015 2.02859 R6 2.48779 -0.00221 0.00000 -0.00349 -0.00349 2.48430 R7 2.03487 0.00105 0.00000 0.00286 0.00286 2.03773 R8 2.86118 -0.00384 0.00000 -0.01226 -0.01226 2.84892 R9 2.02677 0.00156 0.00000 0.00417 0.00417 2.03094 R10 2.02844 0.00006 0.00000 0.00015 0.00015 2.02859 R11 2.05360 0.00028 0.00000 0.00078 0.00078 2.05438 R12 2.05368 -0.00002 0.00000 -0.00005 -0.00005 2.05363 R13 2.90032 0.00287 0.00000 0.00979 0.00979 2.91011 R14 2.05360 0.00004 0.00000 0.00011 0.00011 2.05370 R15 2.05368 0.00024 0.00000 0.00067 0.00067 2.05435 A1 2.07284 0.00341 0.00000 0.01379 0.01379 2.08664 A2 2.21845 -0.00861 0.00000 -0.03848 -0.03848 2.17997 A3 1.99189 0.00520 0.00000 0.02468 0.02468 2.01658 A4 2.14513 -0.00222 0.00000 -0.01353 -0.01354 2.13159 A5 2.11418 0.00117 0.00000 0.00711 0.00710 2.12129 A6 2.02387 0.00105 0.00000 0.00642 0.00641 2.03028 A7 2.07284 0.00340 0.00000 0.01375 0.01374 2.08659 A8 2.21845 -0.00859 0.00000 -0.03836 -0.03836 2.18008 A9 1.99189 0.00518 0.00000 0.02462 0.02461 2.01651 A10 2.14513 -0.00221 0.00000 -0.01351 -0.01352 2.13161 A11 2.11418 0.00116 0.00000 0.00708 0.00707 2.12126 A12 2.02387 0.00105 0.00000 0.00642 0.00641 2.03029 A13 1.89001 0.00524 0.00000 0.03325 0.03322 1.92323 A14 1.89008 0.00496 0.00000 0.01763 0.01646 1.90654 A15 2.00352 -0.01288 0.00000 -0.06206 -0.06220 1.94132 A16 1.86188 -0.00136 0.00000 0.01092 0.01050 1.87238 A17 1.90651 0.00305 0.00000 0.01361 0.01417 1.92068 A18 1.90664 0.00170 0.00000 -0.00821 -0.00848 1.89816 A19 2.00352 -0.01287 0.00000 -0.06195 -0.06209 1.94143 A20 1.89001 0.00498 0.00000 0.01786 0.01670 1.90670 A21 1.89008 0.00523 0.00000 0.03308 0.03305 1.92313 A22 1.90651 0.00169 0.00000 -0.00826 -0.00852 1.89799 A23 1.90664 0.00306 0.00000 0.01360 0.01416 1.92079 A24 1.86188 -0.00136 0.00000 0.01078 0.01036 1.87224 D1 -3.14117 -0.00006 0.00000 -0.00121 -0.00121 3.14081 D2 0.00032 -0.00035 0.00000 -0.00922 -0.00922 -0.00890 D3 -0.00019 -0.00012 0.00000 -0.00403 -0.00403 -0.00422 D4 3.14129 -0.00041 0.00000 -0.01204 -0.01204 3.12925 D5 -0.07811 0.00155 0.00000 0.01285 0.01329 -0.06482 D6 -2.09077 -0.00218 0.00000 -0.02655 -0.02685 -2.11761 D7 2.05705 0.00067 0.00000 0.01321 0.01308 2.07013 D8 3.06289 0.00150 0.00000 0.01014 0.01057 3.07345 D9 1.05023 -0.00224 0.00000 -0.02926 -0.02957 1.02066 D10 -1.08514 0.00061 0.00000 0.01049 0.01036 -1.07478 D11 -3.14117 0.00005 0.00000 0.00028 0.00029 -3.14088 D12 0.00032 0.00036 0.00000 0.00874 0.00874 0.00906 D13 -0.00019 0.00017 0.00000 0.00592 0.00591 0.00572 D14 3.14129 0.00047 0.00000 0.01437 0.01436 -3.12753 D15 -2.07432 -0.00066 0.00000 -0.01034 -0.01022 -2.08454 D16 2.07370 0.00219 0.00000 0.02922 0.02952 2.10323 D17 0.06105 -0.00154 0.00000 -0.01005 -0.01049 0.05056 D18 1.06667 -0.00054 0.00000 -0.00493 -0.00480 1.06187 D19 -1.06848 0.00230 0.00000 0.03463 0.03494 -1.03355 D20 -3.08114 -0.00142 0.00000 -0.00464 -0.00507 -3.08621 D21 3.14159 -0.00001 0.00000 -0.00033 -0.00033 3.14126 D22 -1.01538 -0.00121 0.00000 -0.02653 -0.02597 -1.04135 D23 1.01519 -0.00018 0.00000 -0.01059 -0.01038 1.00481 D24 -1.01538 0.00016 0.00000 0.01009 0.00988 -1.00550 D25 1.11083 -0.00104 0.00000 -0.01611 -0.01576 1.09507 D26 3.14140 0.00000 0.00000 -0.00017 -0.00017 3.14123 D27 1.01519 0.00121 0.00000 0.02622 0.02567 1.04086 D28 3.14140 0.00001 0.00000 0.00003 0.00003 3.14143 D29 -1.11121 0.00104 0.00000 0.01596 0.01561 -1.09560 Item Value Threshold Converged? Maximum Force 0.012882 0.000450 NO RMS Force 0.003418 0.000300 NO Maximum Displacement 0.135835 0.001800 NO RMS Displacement 0.046103 0.001200 NO Predicted change in Energy=-1.981273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530443 1.850453 0.024456 2 6 0 -0.955954 2.667272 -0.913635 3 1 0 -1.456990 2.312939 -1.795941 4 1 0 -0.826576 3.729949 -0.833968 5 6 0 0.530880 -1.850503 -0.024043 6 6 0 0.970168 -2.668387 0.906736 7 1 0 1.482629 -2.314949 1.782811 8 1 0 0.841335 -3.731110 0.826803 9 1 0 -0.031942 2.251128 0.892599 10 1 0 0.021256 -2.250397 -0.886102 11 6 0 -0.685146 0.351066 -0.002055 12 1 0 -1.256456 0.048153 -0.875953 13 1 0 -1.243238 0.033144 0.874555 14 6 0 0.685420 -0.351086 0.002004 15 1 0 1.243332 -0.033176 -0.874775 16 1 0 1.256961 -0.047970 0.875663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314636 0.000000 3 H 2.094332 1.074733 0.000000 4 H 2.087365 1.073485 1.825029 0.000000 5 C 3.850432 4.838629 4.942215 5.800009 0.000000 6 C 4.842538 5.957596 6.165158 6.870011 1.314633 7 H 4.949226 6.167660 6.547226 6.980025 2.094339 8 H 5.803394 6.870128 6.977938 7.823522 2.087344 9 H 1.078293 2.071100 3.043489 2.408192 4.240327 10 H 4.236798 5.013897 4.882320 6.040370 1.078322 11 C 1.507579 2.503821 2.768160 3.482662 2.515176 12 H 2.141521 2.636570 2.452722 3.707045 2.743213 13 H 2.129168 3.196683 3.517769 4.093779 2.739178 14 C 2.515074 3.555697 3.862584 4.431685 1.507585 15 H 2.739151 3.482927 3.693851 4.295031 2.129321 16 H 2.742878 3.933334 4.480724 4.640758 2.141445 6 7 8 9 10 6 C 0.000000 7 H 1.074728 0.000000 8 H 1.073484 1.825026 0.000000 9 H 5.020563 4.892388 6.046000 0.000000 10 H 2.071092 3.043497 2.408129 4.840489 0.000000 11 C 3.561330 3.872032 4.436363 2.199390 2.836926 12 H 3.938963 4.489528 4.645744 3.079011 2.629826 13 H 3.492632 3.710636 4.303177 2.527255 3.148557 14 C 2.503899 2.768316 3.482695 2.842408 2.199370 15 H 3.192607 3.510913 4.090438 3.157210 2.531732 16 H 2.636248 2.452149 3.706839 2.635794 3.079199 11 12 13 14 15 11 C 0.000000 12 H 1.087129 0.000000 13 H 1.086732 1.750622 0.000000 14 C 1.539963 2.168199 2.151441 0.000000 15 H 2.151350 2.501110 3.040983 1.086772 0.000000 16 H 2.168271 3.065072 2.501515 1.087114 1.750554 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.867213 -0.435615 0.182984 2 6 0 2.966890 0.199652 -0.156741 3 1 0 3.004910 1.270179 -0.243792 4 1 0 3.880948 -0.326934 -0.355675 5 6 0 -1.865924 0.435862 -0.177625 6 6 0 -2.969482 -0.200565 0.146999 7 1 0 -3.010692 -1.271920 0.221429 8 1 0 -3.883702 0.325959 0.345350 9 1 0 1.875705 -1.511317 0.257205 10 1 0 -1.871396 1.512391 -0.239536 11 6 0 0.549087 0.226971 0.493338 12 1 0 0.655547 1.308350 0.459684 13 1 0 0.245003 -0.036187 1.502926 14 6 0 -0.547613 -0.226294 -0.488134 15 1 0 -0.243443 0.037092 -1.497679 16 1 0 -0.653909 -1.307686 -0.454833 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3971581 1.3603327 1.3396622 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 213.2700460800 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) = -231.692286904 A.U. after 11 cycles Convg = 0.2302D-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 -0.001362132 0.000377871 0.001255551 2 6 -0.000242668 0.002135030 -0.000961687 3 1 -0.000120712 -0.000221382 0.000387337 4 1 0.000420839 0.000084987 -0.000812868 5 6 0.001405089 -0.000381946 -0.001305806 6 6 0.000239004 -0.002138182 0.000965904 7 1 0.000106427 0.000222178 -0.000383739 8 1 -0.000425622 -0.000086901 0.000826802 9 1 -0.000387544 -0.000664637 -0.000657234 10 1 0.000426162 0.000665387 0.000647173 11 6 -0.004416938 0.003270644 0.001148582 12 1 0.001686323 0.000696940 0.000717912 13 1 0.000723598 -0.000700058 -0.000132496 14 6 0.004362819 -0.003236900 -0.001091632 15 1 -0.000755564 0.000665493 0.000120104 16 1 -0.001659082 -0.000688525 -0.000723903 ------------------------------------------------------------------- Cartesian Forces: Max 0.004416938 RMS 0.001403818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005560198 RMS 0.001105679 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.72D-03 DEPred=-1.98D-03 R= 8.70D-01 SS= 1.41D+00 RLast= 1.55D-01 DXNew= 5.0454D-01 4.6394D-01 Trust test= 8.70D-01 RLast= 1.55D-01 DXMaxT set to 4.64D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00306 0.00579 0.00580 0.01671 0.01677 Eigenvalues --- 0.03194 0.03194 0.03194 0.03227 0.04203 Eigenvalues --- 0.04311 0.05437 0.05437 0.08773 0.09111 Eigenvalues --- 0.12637 0.12677 0.15608 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16044 0.21489 0.21936 Eigenvalues --- 0.22000 0.23473 0.29840 0.30945 0.32548 Eigenvalues --- 0.35190 0.35192 0.35195 0.35653 0.36383 Eigenvalues --- 0.36703 0.36803 0.36803 0.36913 0.37163 Eigenvalues --- 0.62817 0.63652 RFO step: Lambda=-3.42973450D-04 EMin= 3.05816876D-03 Quartic linear search produced a step of -0.10738. Iteration 1 RMS(Cart)= 0.01329571 RMS(Int)= 0.00012741 Iteration 2 RMS(Cart)= 0.00017999 RMS(Int)= 0.00004275 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48430 0.00221 0.00037 0.00247 0.00284 2.48714 R2 2.03768 -0.00096 -0.00030 -0.00179 -0.00209 2.03559 R3 2.84891 0.00152 0.00132 0.00195 0.00327 2.85218 R4 2.03095 -0.00019 -0.00045 0.00036 -0.00008 2.03087 R5 2.02859 0.00007 -0.00002 0.00021 0.00019 2.02879 R6 2.48430 0.00222 0.00037 0.00247 0.00285 2.48714 R7 2.03773 -0.00097 -0.00031 -0.00181 -0.00211 2.03562 R8 2.84892 0.00152 0.00132 0.00196 0.00328 2.85220 R9 2.03094 -0.00019 -0.00045 0.00036 -0.00009 2.03086 R10 2.02859 0.00008 -0.00002 0.00021 0.00020 2.02879 R11 2.05438 -0.00166 -0.00008 -0.00405 -0.00414 2.05024 R12 2.05363 -0.00027 0.00001 -0.00070 -0.00070 2.05293 R13 2.91011 0.00556 -0.00105 0.01905 0.01800 2.92811 R14 2.05370 -0.00029 -0.00001 -0.00072 -0.00073 2.05297 R15 2.05435 -0.00165 -0.00007 -0.00404 -0.00412 2.05023 A1 2.08664 0.00010 -0.00148 0.00366 0.00210 2.08873 A2 2.17997 0.00049 0.00413 -0.00565 -0.00160 2.17837 A3 2.01658 -0.00058 -0.00265 0.00206 -0.00067 2.01591 A4 2.13159 -0.00080 0.00145 -0.00716 -0.00572 2.12587 A5 2.12129 0.00095 -0.00076 0.00672 0.00594 2.12723 A6 2.03028 -0.00014 -0.00069 0.00051 -0.00020 2.03009 A7 2.08659 0.00009 -0.00148 0.00364 0.00208 2.08867 A8 2.18008 0.00050 0.00412 -0.00558 -0.00154 2.17854 A9 2.01651 -0.00059 -0.00264 0.00204 -0.00069 2.01582 A10 2.13161 -0.00080 0.00145 -0.00715 -0.00571 2.12590 A11 2.12126 0.00095 -0.00076 0.00671 0.00594 2.12719 A12 2.03029 -0.00014 -0.00069 0.00051 -0.00020 2.03009 A13 1.92323 -0.00097 -0.00357 -0.00066 -0.00423 1.91900 A14 1.90654 0.00012 -0.00177 0.01140 0.00976 1.91630 A15 1.94132 0.00238 0.00668 -0.00302 0.00367 1.94499 A16 1.87238 0.00073 -0.00113 0.00599 0.00489 1.87727 A17 1.92068 -0.00114 -0.00152 -0.00753 -0.00913 1.91155 A18 1.89816 -0.00117 0.00091 -0.00575 -0.00485 1.89331 A19 1.94143 0.00244 0.00667 -0.00273 0.00394 1.94537 A20 1.90670 0.00007 -0.00179 0.01112 0.00946 1.91617 A21 1.92313 -0.00098 -0.00355 -0.00066 -0.00421 1.91893 A22 1.89799 -0.00117 0.00092 -0.00572 -0.00481 1.89318 A23 1.92079 -0.00117 -0.00152 -0.00759 -0.00919 1.91161 A24 1.87224 0.00075 -0.00111 0.00599 0.00490 1.87714 D1 3.14081 -0.00001 0.00013 -0.00630 -0.00618 3.13463 D2 -0.00890 0.00040 0.00099 0.00323 0.00421 -0.00469 D3 -0.00422 0.00047 0.00043 0.01794 0.01838 0.01416 D4 3.12925 0.00088 0.00129 0.02748 0.02878 -3.12515 D5 -0.06482 -0.00001 -0.00143 -0.01526 -0.01673 -0.08155 D6 -2.11761 -0.00040 0.00288 -0.02897 -0.02604 -2.14365 D7 2.07013 -0.00052 -0.00140 -0.02735 -0.02874 2.04138 D8 3.07345 0.00045 -0.00113 0.00811 0.00693 3.08038 D9 1.02066 0.00006 0.00317 -0.00560 -0.00238 1.01828 D10 -1.07478 -0.00006 -0.00111 -0.00397 -0.00509 -1.07987 D11 -3.14088 0.00002 -0.00003 0.00671 0.00668 -3.13419 D12 0.00906 -0.00041 -0.00094 -0.00340 -0.00432 0.00474 D13 0.00572 -0.00047 -0.00063 -0.01765 -0.01829 -0.01258 D14 -3.12753 -0.00090 -0.00154 -0.02775 -0.02930 3.12635 D15 -2.08454 0.00056 0.00110 0.03310 0.03419 -2.05035 D16 2.10323 0.00043 -0.00317 0.03469 0.03146 2.13469 D17 0.05056 0.00005 0.00113 0.02114 0.02231 0.07287 D18 1.06187 0.00008 0.00052 0.00962 0.01014 1.07201 D19 -1.03355 -0.00005 -0.00375 0.01120 0.00741 -1.02614 D20 -3.08621 -0.00042 0.00054 -0.00235 -0.00175 -3.08796 D21 3.14126 0.00001 0.00004 -0.00025 -0.00021 3.14105 D22 -1.04135 0.00086 0.00279 0.00813 0.01084 -1.03051 D23 1.00481 0.00041 0.00112 0.00769 0.00879 1.01359 D24 -1.00550 -0.00040 -0.00106 -0.00834 -0.00938 -1.01488 D25 1.09507 0.00045 0.00169 0.00004 0.00167 1.09675 D26 3.14123 -0.00001 0.00002 -0.00040 -0.00038 3.14085 D27 1.04086 -0.00085 -0.00276 -0.00877 -0.01145 1.02941 D28 3.14143 -0.00001 0.00000 -0.00039 -0.00039 3.14104 D29 -1.09560 -0.00046 -0.00168 -0.00083 -0.00245 -1.09805 Item Value Threshold Converged? Maximum Force 0.005560 0.000450 NO RMS Force 0.001106 0.000300 NO Maximum Displacement 0.031696 0.001800 NO RMS Displacement 0.013298 0.001200 NO Predicted change in Energy=-1.983101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541838 1.853826 0.035907 2 6 0 -0.956325 2.668216 -0.911294 3 1 0 -1.454699 2.305808 -1.791771 4 1 0 -0.813655 3.730418 -0.848343 5 6 0 0.544228 -1.854171 -0.036575 6 6 0 0.967754 -2.668874 0.906349 7 1 0 1.472716 -2.306610 1.783117 8 1 0 0.825964 -3.731205 0.843576 9 1 0 -0.040227 2.253707 0.901245 10 1 0 0.035856 -2.253999 -0.898005 11 6 0 -0.689147 0.352012 0.006368 12 1 0 -1.257821 0.052944 -0.867854 13 1 0 -1.236813 0.018724 0.883387 14 6 0 0.690961 -0.352276 -0.007794 15 1 0 1.238309 -0.019329 -0.885173 16 1 0 1.259975 -0.052664 0.866015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316139 0.000000 3 H 2.092370 1.074689 0.000000 4 H 2.092219 1.073587 1.824968 0.000000 5 C 3.864458 4.844459 4.937798 5.804347 0.000000 6 C 4.846788 5.957386 6.155940 6.870466 1.316139 7 H 4.941700 6.157028 6.528704 6.971211 2.092384 8 H 5.806529 6.870860 6.970796 7.824753 2.092199 9 H 1.077185 2.072764 3.042331 2.416593 4.253911 10 H 4.252076 5.021235 4.879796 6.044616 1.077203 11 C 1.509310 2.505652 2.763456 3.487070 2.527905 12 H 2.138361 2.632952 2.442903 3.704251 2.752362 13 H 2.137478 3.212377 3.526287 4.117600 2.743388 14 C 2.527566 3.557139 3.853808 4.431566 1.509320 15 H 2.743360 3.469871 3.671576 4.274637 2.137407 16 H 2.751420 3.933701 4.471652 4.642270 2.138314 6 7 8 9 10 6 C 0.000000 7 H 1.074683 0.000000 8 H 1.073588 1.824964 0.000000 9 H 5.024725 4.884996 6.047544 0.000000 10 H 2.072740 3.042326 2.416508 4.854122 0.000000 11 C 3.561045 3.859891 4.434990 2.199624 2.852159 12 H 3.938182 4.477831 4.646605 3.074997 2.645089 13 H 3.476180 3.682151 4.280023 2.535210 3.155680 14 C 2.505774 2.763680 3.487150 2.855195 2.199588 15 H 3.209804 3.522268 4.115413 3.161114 2.537677 16 H 2.632789 2.442664 3.704123 2.647851 3.075078 11 12 13 14 15 11 C 0.000000 12 H 1.084940 0.000000 13 H 1.086362 1.751702 0.000000 14 C 1.549490 2.168330 2.155959 0.000000 15 H 2.155882 2.497236 3.042283 1.086387 0.000000 16 H 2.168371 3.058880 2.497868 1.084936 1.751640 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.872350 -0.442339 0.184345 2 6 0 2.966899 0.205440 -0.154134 3 1 0 2.994766 1.278134 -0.213356 4 1 0 3.880210 -0.308030 -0.388228 5 6 0 -1.871687 0.442412 -0.180948 6 6 0 -2.968555 -0.206424 0.147858 7 1 0 -2.997906 -1.279455 0.199671 8 1 0 -3.882316 0.306514 0.381369 9 1 0 1.881156 -1.518657 0.226659 10 1 0 -1.879079 1.519032 -0.215587 11 6 0 0.549861 0.209866 0.506318 12 1 0 0.657656 1.289404 0.497674 13 1 0 0.229947 -0.079598 1.503338 14 6 0 -0.548763 -0.208941 -0.502912 15 1 0 -0.228978 0.081091 -1.499836 16 1 0 -0.656080 -1.288526 -0.494861 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1810460 1.3575408 1.3385182 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 212.9967142625 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) = -231.692499133 A.U. after 10 cycles Convg = 0.7505D-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 0.000420311 -0.000035794 -0.000319393 2 6 0.000388945 0.000060960 -0.000227856 3 1 -0.000169885 0.000076901 0.000115886 4 1 -0.000138277 -0.000152359 0.000072369 5 6 -0.000391088 0.000031603 0.000286718 6 6 -0.000440345 -0.000049928 0.000258558 7 1 0.000189170 -0.000077128 -0.000126354 8 1 0.000131101 0.000153253 -0.000069755 9 1 -0.000411554 -0.000075028 0.000069525 10 1 0.000434755 0.000073405 -0.000081489 11 6 -0.001575101 0.000683445 0.000693255 12 1 0.000158067 0.000102178 -0.000036780 13 1 0.000424018 -0.000059017 -0.000159999 14 6 0.001569148 -0.000689194 -0.000665320 15 1 -0.000442485 0.000058069 0.000156439 16 1 -0.000146779 -0.000101366 0.000034197 ------------------------------------------------------------------- Cartesian Forces: Max 0.001575101 RMS 0.000430043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001079908 RMS 0.000185602 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= -2.12D-04 DEPred=-1.98D-04 R= 1.07D+00 SS= 1.41D+00 RLast= 9.30D-02 DXNew= 7.8025D-01 2.7903D-01 Trust test= 1.07D+00 RLast= 9.30D-02 DXMaxT set to 4.64D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00306 0.00519 0.00580 0.01674 0.01873 Eigenvalues --- 0.03086 0.03194 0.03194 0.03466 0.04202 Eigenvalues --- 0.04227 0.05417 0.05459 0.08357 0.09109 Eigenvalues --- 0.12551 0.12688 0.15844 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.16033 0.21460 0.21953 Eigenvalues --- 0.22001 0.23373 0.28468 0.30945 0.32387 Eigenvalues --- 0.35098 0.35192 0.35192 0.35751 0.36383 Eigenvalues --- 0.36514 0.36803 0.36878 0.36913 0.37061 Eigenvalues --- 0.62817 0.63868 RFO step: Lambda=-4.74593137D-05 EMin= 3.05820771D-03 Quartic linear search produced a step of 0.08859. Iteration 1 RMS(Cart)= 0.00985027 RMS(Int)= 0.00004725 Iteration 2 RMS(Cart)= 0.00005698 RMS(Int)= 0.00000581 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48714 -0.00001 0.00025 0.00007 0.00032 2.48746 R2 2.03559 -0.00016 -0.00019 -0.00055 -0.00073 2.03485 R3 2.85218 -0.00012 0.00029 -0.00050 -0.00021 2.85197 R4 2.03087 -0.00004 -0.00001 -0.00005 -0.00006 2.03081 R5 2.02879 -0.00016 0.00002 -0.00048 -0.00046 2.02832 R6 2.48714 -0.00001 0.00025 0.00006 0.00031 2.48745 R7 2.03562 -0.00017 -0.00019 -0.00056 -0.00075 2.03487 R8 2.85220 -0.00013 0.00029 -0.00052 -0.00023 2.85197 R9 2.03086 -0.00004 -0.00001 -0.00005 -0.00005 2.03080 R10 2.02879 -0.00016 0.00002 -0.00048 -0.00046 2.02832 R11 2.05024 -0.00008 -0.00037 -0.00045 -0.00081 2.04943 R12 2.05293 -0.00032 -0.00006 -0.00105 -0.00112 2.05181 R13 2.92811 0.00108 0.00159 0.00519 0.00678 2.93490 R14 2.05297 -0.00033 -0.00006 -0.00107 -0.00114 2.05184 R15 2.05023 -0.00008 -0.00036 -0.00044 -0.00080 2.04943 A1 2.08873 -0.00001 0.00019 0.00050 0.00067 2.08940 A2 2.17837 0.00012 -0.00014 -0.00018 -0.00034 2.17803 A3 2.01591 -0.00011 -0.00006 -0.00016 -0.00023 2.01567 A4 2.12587 0.00008 -0.00051 -0.00001 -0.00053 2.12534 A5 2.12723 -0.00006 0.00053 0.00004 0.00056 2.12779 A6 2.03009 -0.00002 -0.00002 -0.00001 -0.00004 2.03004 A7 2.08867 0.00000 0.00018 0.00051 0.00069 2.08935 A8 2.17854 0.00010 -0.00014 -0.00026 -0.00040 2.17814 A9 2.01582 -0.00010 -0.00006 -0.00013 -0.00020 2.01562 A10 2.12590 0.00008 -0.00051 -0.00002 -0.00054 2.12537 A11 2.12719 -0.00006 0.00053 0.00005 0.00056 2.12776 A12 2.03009 -0.00002 -0.00002 -0.00001 -0.00004 2.03005 A13 1.91900 -0.00008 -0.00037 -0.00080 -0.00118 1.91782 A14 1.91630 0.00016 0.00086 0.00308 0.00394 1.92024 A15 1.94499 0.00006 0.00033 -0.00109 -0.00076 1.94422 A16 1.87727 0.00013 0.00043 0.00244 0.00287 1.88014 A17 1.91155 -0.00009 -0.00081 -0.00188 -0.00269 1.90886 A18 1.89331 -0.00018 -0.00043 -0.00163 -0.00207 1.89124 A19 1.94537 0.00005 0.00035 -0.00116 -0.00081 1.94456 A20 1.91617 0.00016 0.00084 0.00307 0.00391 1.92007 A21 1.91893 -0.00007 -0.00037 -0.00076 -0.00114 1.91779 A22 1.89318 -0.00018 -0.00043 -0.00161 -0.00204 1.89114 A23 1.91161 -0.00009 -0.00081 -0.00191 -0.00273 1.90888 A24 1.87714 0.00013 0.00043 0.00249 0.00292 1.88006 D1 3.13463 0.00026 -0.00055 0.01109 0.01054 -3.13802 D2 -0.00469 -0.00004 0.00037 0.00097 0.00135 -0.00334 D3 0.01416 0.00010 0.00163 0.00193 0.00356 0.01772 D4 -3.12515 -0.00020 0.00255 -0.00818 -0.00563 -3.13078 D5 -0.08155 0.00010 -0.00148 -0.01000 -0.01148 -0.09304 D6 -2.14365 -0.00011 -0.00231 -0.01436 -0.01667 -2.16032 D7 2.04138 -0.00002 -0.00255 -0.01366 -0.01620 2.02518 D8 3.08038 -0.00005 0.00061 -0.01882 -0.01821 3.06217 D9 1.01828 -0.00026 -0.00021 -0.02318 -0.02339 0.99489 D10 -1.07987 -0.00018 -0.00045 -0.02248 -0.02293 -1.10280 D11 -3.13419 -0.00027 0.00059 -0.01135 -0.01075 3.13824 D12 0.00474 0.00004 -0.00038 -0.00082 -0.00120 0.00354 D13 -0.01258 -0.00013 -0.00162 -0.00293 -0.00455 -0.01713 D14 3.12635 0.00019 -0.00260 0.00760 0.00500 3.13135 D15 -2.05035 0.00005 0.00303 0.01750 0.02053 -2.02982 D16 2.13469 0.00013 0.00279 0.01823 0.02101 2.15570 D17 0.07287 -0.00008 0.00198 0.01379 0.01576 0.08863 D18 1.07201 0.00019 0.00090 0.02561 0.02651 1.09852 D19 -1.02614 0.00027 0.00066 0.02633 0.02699 -0.99914 D20 -3.08796 0.00006 -0.00015 0.02190 0.02174 -3.06622 D21 3.14105 0.00000 -0.00002 0.00024 0.00022 3.14127 D22 -1.03051 0.00011 0.00096 0.00227 0.00323 -1.02728 D23 1.01359 0.00012 0.00078 0.00328 0.00405 1.01765 D24 -1.01488 -0.00011 -0.00083 -0.00278 -0.00361 -1.01848 D25 1.09675 0.00000 0.00015 -0.00074 -0.00060 1.09615 D26 3.14085 0.00000 -0.00003 0.00026 0.00022 3.14107 D27 1.02941 -0.00011 -0.00101 -0.00183 -0.00284 1.02657 D28 3.14104 0.00000 -0.00003 0.00020 0.00017 3.14121 D29 -1.09805 0.00000 -0.00022 0.00121 0.00099 -1.09706 Item Value Threshold Converged? Maximum Force 0.001080 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.030468 0.001800 NO RMS Displacement 0.009854 0.001200 NO Predicted change in Energy=-2.516278D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542364 1.854026 0.039426 2 6 0 -0.951118 2.665932 -0.912621 3 1 0 -1.447181 2.300921 -1.793290 4 1 0 -0.813423 3.728563 -0.850026 5 6 0 0.546349 -1.854446 -0.041007 6 6 0 0.959920 -2.666452 0.908867 7 1 0 1.459543 -2.301471 1.787529 8 1 0 0.822767 -3.729159 0.846371 9 1 0 -0.051657 2.256039 0.909533 10 1 0 0.051979 -2.256495 -0.909033 11 6 0 -0.690053 0.352307 0.012797 12 1 0 -1.263452 0.053461 -0.857874 13 1 0 -1.227748 0.015963 0.894078 14 6 0 0.693530 -0.352671 -0.014819 15 1 0 1.230991 -0.016559 -0.896349 16 1 0 1.267154 -0.053432 0.855572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316307 0.000000 3 H 2.092189 1.074658 0.000000 4 H 2.092483 1.073342 1.824707 0.000000 5 C 3.865815 4.841067 4.930692 5.802885 0.000000 6 C 4.842262 5.950143 6.145777 6.865468 1.316304 7 H 4.932712 6.146314 6.515620 6.963072 2.092199 8 H 5.804024 6.865705 6.962926 7.821284 2.092462 9 H 1.076797 2.072989 3.042162 2.417573 4.261129 10 H 4.260188 5.023595 4.878466 6.047588 1.076808 11 C 1.509199 2.505476 2.762659 3.486945 2.530087 12 H 2.137089 2.631644 2.441277 3.702561 2.753681 13 H 2.139779 3.219164 3.534279 4.122737 2.742304 14 C 2.529800 3.552869 3.845406 4.430005 1.509197 15 H 2.742180 3.457979 3.653467 4.267049 2.139666 16 H 2.752970 3.929653 4.463973 4.641265 2.137069 6 7 8 9 10 6 C 0.000000 7 H 1.074654 0.000000 8 H 1.073342 1.824707 0.000000 9 H 5.025356 4.881137 6.049066 0.000000 10 H 2.072965 3.042155 2.417498 4.866301 0.000000 11 C 3.555032 3.848762 4.431911 2.199063 2.864652 12 H 3.932261 4.467500 4.643810 3.073031 2.658736 13 H 3.461424 3.659274 4.269991 2.530093 3.170643 14 C 2.505542 2.762798 3.486979 2.866199 2.199035 15 H 3.217797 3.532175 4.121544 3.173499 2.531314 16 H 2.631560 2.441155 3.702504 2.660043 3.073104 11 12 13 14 15 11 C 0.000000 12 H 1.084510 0.000000 13 H 1.085771 1.752716 0.000000 14 C 1.553080 2.169208 2.157150 0.000000 15 H 2.157086 2.495722 3.041724 1.085786 0.000000 16 H 2.169228 3.057987 2.496164 1.084513 1.752681 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.872224 0.447843 0.176738 2 6 0 -2.963308 -0.211203 -0.151680 3 1 0 -2.987163 -1.285065 -0.185475 4 1 0 -3.879317 0.292915 -0.394281 5 6 0 1.871916 -0.447829 -0.174987 6 6 0 2.964196 0.211761 0.148311 7 1 0 2.988805 1.285721 0.178090 8 1 0 3.880475 -0.292045 0.390539 9 1 0 -1.886437 1.524222 0.203189 10 1 0 1.885418 -1.524321 -0.197288 11 6 0 -0.548543 -0.192747 0.516137 12 1 0 -0.656367 -1.271608 0.540504 13 1 0 -0.221270 0.129041 1.500132 14 6 0 0.547918 0.192185 -0.514231 15 1 0 0.220727 -0.129998 -1.498138 16 1 0 0.655394 1.271076 -0.538998 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0617990 1.3591348 1.3409614 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 212.9877056592 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) = -231.692524217 A.U. after 12 cycles Convg = 0.4938D-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 -0.000281674 -0.000073423 0.000045096 2 6 -0.000132775 -0.000238589 0.000194086 3 1 0.000119846 0.000050299 -0.000088844 4 1 0.000129750 -0.000013351 0.000011069 5 6 0.000259049 0.000076008 -0.000051364 6 6 0.000122223 0.000240008 -0.000185886 7 1 -0.000114791 -0.000049762 0.000087423 8 1 -0.000134229 0.000013416 -0.000006692 9 1 0.000094118 0.000094812 0.000037041 10 1 -0.000076438 -0.000095276 -0.000044161 11 6 0.000306842 -0.000046652 -0.000117122 12 1 -0.000197239 -0.000131741 -0.000082097 13 1 0.000095096 0.000156810 -0.000023018 14 6 -0.000287044 0.000036534 0.000122459 15 1 -0.000103218 -0.000148371 0.000022979 16 1 0.000200486 0.000129280 0.000079030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306842 RMS 0.000137192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000244774 RMS 0.000106334 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= -2.51D-05 DEPred=-2.52D-05 R= 9.97D-01 SS= 1.41D+00 RLast= 7.48D-02 DXNew= 7.8025D-01 2.2430D-01 Trust test= 9.97D-01 RLast= 7.48D-02 DXMaxT set to 4.64D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00306 0.00318 0.00580 0.01674 0.01964 Eigenvalues --- 0.03191 0.03194 0.03210 0.03896 0.04217 Eigenvalues --- 0.04770 0.05442 0.05472 0.08702 0.09088 Eigenvalues --- 0.12678 0.12867 0.15991 0.15999 0.16000 Eigenvalues --- 0.16000 0.16009 0.16277 0.21736 0.21960 Eigenvalues --- 0.22000 0.23398 0.28565 0.30945 0.32709 Eigenvalues --- 0.35001 0.35192 0.35192 0.35995 0.36383 Eigenvalues --- 0.36803 0.36838 0.36879 0.36913 0.37903 Eigenvalues --- 0.62817 0.64681 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.30007668D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00045 -0.00045 Iteration 1 RMS(Cart)= 0.00909772 RMS(Int)= 0.00003034 Iteration 2 RMS(Cart)= 0.00004429 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48746 -0.00024 0.00000 -0.00021 -0.00021 2.48725 R2 2.03485 0.00011 0.00000 0.00003 0.00003 2.03488 R3 2.85197 -0.00018 0.00000 -0.00058 -0.00058 2.85139 R4 2.03081 0.00000 0.00000 0.00000 0.00000 2.03081 R5 2.02832 0.00000 0.00000 -0.00011 -0.00011 2.02821 R6 2.48745 -0.00024 0.00000 -0.00021 -0.00021 2.48724 R7 2.03487 0.00011 0.00000 0.00002 0.00002 2.03489 R8 2.85197 -0.00019 0.00000 -0.00059 -0.00059 2.85137 R9 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R10 2.02832 0.00000 0.00000 -0.00011 -0.00011 2.02821 R11 2.04943 0.00021 0.00000 0.00022 0.00022 2.04964 R12 2.05181 -0.00011 0.00000 -0.00066 -0.00066 2.05115 R13 2.93490 -0.00021 0.00000 0.00184 0.00185 2.93674 R14 2.05184 -0.00012 0.00000 -0.00067 -0.00067 2.05116 R15 2.04943 0.00021 0.00000 0.00022 0.00022 2.04965 A1 2.08940 -0.00009 0.00000 -0.00023 -0.00023 2.08917 A2 2.17803 0.00004 0.00000 -0.00011 -0.00012 2.17792 A3 2.01567 0.00004 0.00000 0.00029 0.00029 2.01596 A4 2.12534 0.00014 0.00000 0.00048 0.00047 2.12581 A5 2.12779 -0.00014 0.00000 -0.00047 -0.00047 2.12732 A6 2.03004 0.00000 0.00000 0.00002 0.00002 2.03006 A7 2.08935 -0.00008 0.00000 -0.00020 -0.00020 2.08915 A8 2.17814 0.00003 0.00000 -0.00017 -0.00017 2.17797 A9 2.01562 0.00005 0.00000 0.00032 0.00032 2.01594 A10 2.12537 0.00014 0.00000 0.00046 0.00046 2.12582 A11 2.12776 -0.00014 0.00000 -0.00045 -0.00046 2.12730 A12 2.03005 0.00000 0.00000 0.00002 0.00001 2.03006 A13 1.91782 0.00011 0.00000 0.00111 0.00111 1.91893 A14 1.92024 -0.00010 0.00000 -0.00025 -0.00025 1.91999 A15 1.94422 -0.00008 0.00000 -0.00068 -0.00068 1.94354 A16 1.88014 -0.00002 0.00000 0.00094 0.00094 1.88108 A17 1.90886 0.00002 0.00000 -0.00022 -0.00022 1.90864 A18 1.89124 0.00007 0.00000 -0.00087 -0.00087 1.89037 A19 1.94456 -0.00011 0.00000 -0.00085 -0.00086 1.94370 A20 1.92007 -0.00009 0.00000 -0.00015 -0.00015 1.91993 A21 1.91779 0.00012 0.00000 0.00113 0.00113 1.91892 A22 1.89114 0.00008 0.00000 -0.00083 -0.00083 1.89032 A23 1.90888 0.00003 0.00000 -0.00024 -0.00024 1.90864 A24 1.88006 -0.00003 0.00000 0.00098 0.00098 1.88104 D1 -3.13802 -0.00017 0.00000 -0.00387 -0.00386 3.14130 D2 -0.00334 0.00005 0.00000 0.00082 0.00082 -0.00252 D3 0.01772 -0.00008 0.00000 0.00047 0.00048 0.01820 D4 -3.13078 0.00014 0.00000 0.00516 0.00516 -3.12563 D5 -0.09304 -0.00011 -0.00001 -0.01532 -0.01532 -0.10836 D6 -2.16032 -0.00009 -0.00001 -0.01699 -0.01700 -2.17732 D7 2.02518 -0.00006 -0.00001 -0.01529 -0.01529 2.00989 D8 3.06217 -0.00003 -0.00001 -0.01114 -0.01114 3.05103 D9 0.99489 -0.00001 -0.00001 -0.01281 -0.01282 0.98207 D10 -1.10280 0.00002 -0.00001 -0.01111 -0.01112 -1.11391 D11 3.13824 0.00016 0.00000 0.00369 0.00369 -3.14126 D12 0.00354 -0.00006 0.00000 -0.00093 -0.00093 0.00260 D13 -0.01713 0.00007 0.00000 -0.00088 -0.00088 -0.01801 D14 3.13135 -0.00015 0.00000 -0.00551 -0.00550 3.12585 D15 -2.02982 0.00008 0.00001 0.01825 0.01826 -2.01156 D16 2.15570 0.00011 0.00001 0.01995 0.01996 2.17566 D17 0.08863 0.00012 0.00001 0.01815 0.01816 0.10679 D18 1.09852 -0.00001 0.00001 0.01385 0.01386 1.11238 D19 -0.99914 0.00002 0.00001 0.01554 0.01556 -0.98359 D20 -3.06622 0.00003 0.00001 0.01375 0.01375 -3.05246 D21 3.14127 0.00000 0.00000 0.00019 0.00019 3.14146 D22 -1.02728 -0.00013 0.00000 -0.00108 -0.00107 -1.02835 D23 1.01765 -0.00010 0.00000 -0.00051 -0.00051 1.01714 D24 -1.01848 0.00010 0.00000 0.00099 0.00099 -1.01749 D25 1.09615 -0.00003 0.00000 -0.00027 -0.00027 1.09588 D26 3.14107 0.00000 0.00000 0.00030 0.00030 3.14137 D27 1.02657 0.00013 0.00000 0.00150 0.00150 1.02807 D28 3.14121 0.00000 0.00000 0.00024 0.00024 3.14144 D29 -1.09706 0.00003 0.00000 0.00081 0.00081 -1.09625 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.025978 0.001800 NO RMS Displacement 0.009104 0.001200 NO Predicted change in Energy=-7.377172D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.546088 1.852240 0.044183 2 6 0 -0.948852 2.662268 -0.911852 3 1 0 -1.437667 2.295875 -1.795991 4 1 0 -0.809318 3.724701 -0.850984 5 6 0 0.551141 -1.852678 -0.046413 6 6 0 0.955683 -2.662723 0.908855 7 1 0 1.445796 -2.296322 1.792270 8 1 0 0.816402 -3.725191 0.848022 9 1 0 -0.059456 2.255997 0.915788 10 1 0 0.063206 -2.256479 -0.917277 11 6 0 -0.690703 0.350525 0.017857 12 1 0 -1.269791 0.049698 -0.848498 13 1 0 -1.219544 0.012783 0.903519 14 6 0 0.695507 -0.350945 -0.020267 15 1 0 1.224243 -0.013280 -0.906031 16 1 0 1.274679 -0.049942 0.845974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316194 0.000000 3 H 2.092359 1.074656 0.000000 4 H 2.092062 1.073284 1.824666 0.000000 5 C 3.865040 4.835670 4.922080 5.797011 0.000000 6 C 4.836100 5.941191 6.134493 6.856489 1.316193 7 H 4.922802 6.134675 6.502173 6.951622 2.092364 8 H 5.797436 6.856596 6.951609 7.812200 2.092052 9 H 1.076813 2.072764 3.042171 2.416788 4.263786 10 H 4.263474 5.021788 4.873262 6.044849 1.076819 11 C 1.508892 2.505026 2.762677 3.486261 2.529903 12 H 2.137705 2.632971 2.443611 3.703739 2.752847 13 H 2.139066 3.223138 3.542236 4.126124 2.741832 14 C 2.529770 3.546589 3.835268 4.423288 1.508882 15 H 2.741741 3.446873 3.634555 4.255690 2.139017 16 H 2.752518 3.923025 4.454173 4.633641 2.137690 6 7 8 9 10 6 C 0.000000 7 H 1.074655 0.000000 8 H 1.073284 1.824666 0.000000 9 H 5.022386 4.874179 6.045356 0.000000 10 H 2.072753 3.042169 2.416754 4.872126 0.000000 11 C 3.547411 3.836531 4.424025 2.198995 2.870422 12 H 3.924060 4.455545 4.634670 3.073333 2.664594 13 H 3.448184 3.636741 4.256830 2.525464 3.179669 14 C 2.505049 2.762737 3.486269 2.870944 2.198974 15 H 3.222651 3.541496 4.125690 3.180649 2.525881 16 H 2.632933 2.443560 3.703712 2.664985 3.073357 11 12 13 14 15 11 C 0.000000 12 H 1.084625 0.000000 13 H 1.085421 1.753126 0.000000 14 C 1.554057 2.169995 2.157104 0.000000 15 H 2.157068 2.495492 3.040928 1.085430 0.000000 16 H 2.169995 3.058675 2.495675 1.084627 1.753114 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.871093 0.451886 0.172493 2 6 0 -2.958868 -0.216035 -0.148433 3 1 0 -2.979142 -1.290350 -0.166334 4 1 0 -3.874740 0.281440 -0.404627 5 6 0 1.870990 -0.451865 -0.171864 6 6 0 2.959197 0.216251 0.147183 7 1 0 2.979731 1.290584 0.163623 8 1 0 3.875192 -0.281090 0.403195 9 1 0 -1.888611 1.528536 0.179248 10 1 0 1.888284 -1.528532 -0.177136 11 6 0 -0.546002 -0.178595 0.523752 12 1 0 -0.652240 -1.256586 0.579068 13 1 0 -0.213989 0.172012 1.495853 14 6 0 0.545762 0.178362 -0.523017 15 1 0 0.213762 -0.172404 -1.495076 16 1 0 0.651840 1.256363 -0.578495 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9536974 1.3620366 1.3445188 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 213.0469162502 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) = -231.692532814 A.U. after 10 cycles Convg = 0.2733D-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 -0.000036292 -0.000073892 -0.000084931 2 6 0.000105458 -0.000120135 -0.000015753 3 1 -0.000019381 0.000032823 -0.000000690 4 1 -0.000023715 0.000062623 0.000043514 5 6 0.000023102 0.000071709 0.000080810 6 6 -0.000105914 0.000120131 0.000017650 7 1 0.000019614 -0.000032233 0.000000814 8 1 0.000021595 -0.000062147 -0.000041604 9 1 0.000004196 0.000063640 0.000074091 10 1 0.000001800 -0.000063724 -0.000075537 11 6 0.000617109 -0.000261104 -0.000084526 12 1 -0.000147219 -0.000058909 0.000016172 13 1 -0.000101813 0.000002980 0.000047554 14 6 -0.000605194 0.000261812 0.000085913 15 1 0.000098681 -0.000001013 -0.000045589 16 1 0.000147972 0.000057436 -0.000017889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617109 RMS 0.000150437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000514306 RMS 0.000081679 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= -8.60D-06 DEPred=-7.38D-06 R= 1.17D+00 SS= 1.41D+00 RLast= 5.44D-02 DXNew= 7.8025D-01 1.6326D-01 Trust test= 1.17D+00 RLast= 5.44D-02 DXMaxT set to 4.64D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00223 0.00306 0.00580 0.01674 0.01978 Eigenvalues --- 0.03190 0.03194 0.03198 0.04223 0.04228 Eigenvalues --- 0.04886 0.05476 0.05599 0.08737 0.09077 Eigenvalues --- 0.12672 0.12772 0.15756 0.15999 0.16000 Eigenvalues --- 0.16000 0.16009 0.16076 0.21828 0.21959 Eigenvalues --- 0.22000 0.23451 0.30787 0.30945 0.33045 Eigenvalues --- 0.35192 0.35192 0.35619 0.35809 0.36383 Eigenvalues --- 0.36803 0.36803 0.36913 0.37027 0.37675 Eigenvalues --- 0.62817 0.64084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-9.63051831D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19741 -0.16456 -0.03285 Iteration 1 RMS(Cart)= 0.00445886 RMS(Int)= 0.00000737 Iteration 2 RMS(Cart)= 0.00000990 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48725 -0.00005 -0.00003 -0.00002 -0.00005 2.48720 R2 2.03488 0.00009 -0.00002 0.00021 0.00019 2.03507 R3 2.85139 -0.00003 -0.00012 0.00001 -0.00011 2.85128 R4 2.03081 0.00000 0.00000 -0.00002 -0.00003 2.03078 R5 2.02821 0.00006 -0.00004 0.00019 0.00015 2.02837 R6 2.48724 -0.00005 -0.00003 -0.00002 -0.00005 2.48720 R7 2.03489 0.00008 -0.00002 0.00020 0.00018 2.03507 R8 2.85137 -0.00003 -0.00012 0.00002 -0.00011 2.85127 R9 2.03080 0.00000 0.00000 -0.00002 -0.00002 2.03078 R10 2.02821 0.00006 -0.00004 0.00019 0.00015 2.02837 R11 2.04964 0.00008 0.00002 0.00016 0.00018 2.04982 R12 2.05115 0.00009 -0.00017 0.00027 0.00010 2.05125 R13 2.93674 -0.00051 0.00059 -0.00165 -0.00106 2.93568 R14 2.05116 0.00008 -0.00017 0.00026 0.00009 2.05126 R15 2.04965 0.00008 0.00002 0.00016 0.00018 2.04983 A1 2.08917 -0.00007 -0.00002 -0.00042 -0.00045 2.08873 A2 2.17792 0.00008 -0.00003 0.00051 0.00048 2.17839 A3 2.01596 -0.00001 0.00005 -0.00009 -0.00004 2.01593 A4 2.12581 0.00006 0.00008 0.00033 0.00040 2.12621 A5 2.12732 -0.00005 -0.00007 -0.00025 -0.00032 2.12699 A6 2.03006 -0.00001 0.00000 -0.00008 -0.00008 2.02998 A7 2.08915 -0.00007 -0.00002 -0.00041 -0.00043 2.08872 A8 2.17797 0.00007 -0.00005 0.00048 0.00044 2.17840 A9 2.01594 0.00000 0.00006 -0.00007 -0.00002 2.01592 A10 2.12582 0.00006 0.00007 0.00032 0.00039 2.12622 A11 2.12730 -0.00005 -0.00007 -0.00024 -0.00031 2.12699 A12 2.03006 -0.00001 0.00000 -0.00008 -0.00008 2.02998 A13 1.91893 0.00006 0.00018 0.00036 0.00054 1.91946 A14 1.91999 -0.00002 0.00008 -0.00038 -0.00030 1.91969 A15 1.94354 -0.00011 -0.00016 -0.00008 -0.00024 1.94330 A16 1.88108 -0.00007 0.00028 -0.00088 -0.00060 1.88047 A17 1.90864 0.00006 -0.00013 0.00051 0.00038 1.90902 A18 1.89037 0.00008 -0.00024 0.00046 0.00022 1.89059 A19 1.94370 -0.00013 -0.00020 -0.00018 -0.00038 1.94332 A20 1.91993 -0.00001 0.00010 -0.00034 -0.00024 1.91969 A21 1.91892 0.00006 0.00019 0.00036 0.00055 1.91947 A22 1.89032 0.00009 -0.00023 0.00049 0.00026 1.89058 A23 1.90864 0.00007 -0.00014 0.00051 0.00037 1.90901 A24 1.88104 -0.00008 0.00029 -0.00087 -0.00058 1.88046 D1 3.14130 0.00002 -0.00042 0.00091 0.00050 -3.14139 D2 -0.00252 -0.00003 0.00021 -0.00094 -0.00073 -0.00325 D3 0.01820 0.00001 0.00021 0.00070 0.00091 0.01911 D4 -3.12563 -0.00005 0.00083 -0.00115 -0.00032 -3.12594 D5 -0.10836 -0.00005 -0.00340 -0.00476 -0.00816 -0.11652 D6 -2.17732 0.00001 -0.00390 -0.00366 -0.00756 -2.18488 D7 2.00989 -0.00001 -0.00355 -0.00393 -0.00748 2.00240 D8 3.05103 -0.00006 -0.00280 -0.00496 -0.00776 3.04327 D9 0.98207 0.00000 -0.00330 -0.00386 -0.00716 0.97490 D10 -1.11391 -0.00002 -0.00295 -0.00413 -0.00708 -1.12099 D11 -3.14126 -0.00002 0.00037 -0.00089 -0.00051 3.14142 D12 0.00260 0.00003 -0.00022 0.00086 0.00064 0.00324 D13 -0.01801 -0.00001 -0.00032 -0.00072 -0.00104 -0.01905 D14 3.12585 0.00004 -0.00092 0.00104 0.00011 3.12596 D15 -2.01156 0.00001 0.00428 0.00462 0.00890 -2.00266 D16 2.17566 -0.00001 0.00463 0.00434 0.00898 2.18463 D17 0.10679 0.00005 0.00410 0.00539 0.00950 0.11628 D18 1.11238 0.00002 0.00361 0.00478 0.00839 1.12077 D19 -0.98359 0.00000 0.00396 0.00451 0.00846 -0.97513 D20 -3.05246 0.00006 0.00343 0.00555 0.00898 -3.04348 D21 3.14146 0.00000 0.00004 0.00006 0.00011 3.14157 D22 -1.02835 -0.00003 -0.00011 -0.00014 -0.00025 -1.02860 D23 1.01714 -0.00004 0.00003 -0.00062 -0.00059 1.01655 D24 -1.01749 0.00004 0.00008 0.00080 0.00088 -1.01661 D25 1.09588 0.00000 -0.00007 0.00059 0.00052 1.09640 D26 3.14137 0.00000 0.00007 0.00012 0.00018 3.14156 D27 1.02807 0.00003 0.00020 0.00029 0.00049 1.02856 D28 3.14144 0.00000 0.00005 0.00008 0.00013 3.14158 D29 -1.09625 0.00000 0.00019 -0.00040 -0.00020 -1.09645 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.012782 0.001800 NO RMS Displacement 0.004460 0.001200 NO Predicted change in Energy=-1.874654D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547227 1.851342 0.045833 2 6 0 -0.946962 2.660647 -0.912047 3 1 0 -1.433023 2.294011 -1.797586 4 1 0 -0.808441 3.723268 -0.850713 5 6 0 0.552797 -1.851777 -0.048384 6 6 0 0.952803 -2.661084 0.909382 7 1 0 1.439032 -2.294444 1.794827 8 1 0 0.814310 -3.723709 0.848058 9 1 0 -0.063751 2.256265 0.918777 10 1 0 0.069132 -2.256711 -0.921218 11 6 0 -0.690447 0.349539 0.020317 12 1 0 -1.273082 0.047451 -0.843336 13 1 0 -1.215584 0.011718 0.908217 14 6 0 0.695973 -0.349976 -0.022898 15 1 0 1.221091 -0.012158 -0.910813 16 1 0 1.278616 -0.047854 0.840738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316168 0.000000 3 H 2.092555 1.074643 0.000000 4 H 2.091921 1.073365 1.824677 0.000000 5 C 3.864197 4.832925 4.918409 5.794637 0.000000 6 C 4.832990 5.936963 6.129666 6.852727 1.316168 7 H 4.918510 6.129686 6.496772 6.947148 2.092556 8 H 5.794700 6.852741 6.947150 7.808752 2.091920 9 H 1.076913 2.072559 3.042196 2.416144 4.265154 10 H 4.265113 5.021249 4.871710 6.044440 1.076914 11 C 1.508832 2.505259 2.763542 3.486353 2.529065 12 H 2.138109 2.634363 2.446060 3.705074 2.751881 13 H 2.138837 3.225266 3.546479 4.127372 2.741326 14 C 2.529046 3.543116 3.830510 4.420391 1.508825 15 H 2.741305 3.441561 3.626169 4.251590 2.138831 16 H 2.751822 3.919366 4.449503 4.630137 2.138104 6 7 8 9 10 6 C 0.000000 7 H 1.074643 0.000000 8 H 1.073365 1.824678 0.000000 9 H 5.021334 4.871835 6.044509 0.000000 10 H 2.072556 3.042195 2.416136 4.875469 0.000000 11 C 3.543242 3.830693 4.420498 2.198995 2.873324 12 H 3.919534 4.449711 4.630299 3.073497 2.667727 13 H 3.441769 3.626492 4.251765 2.522860 3.184823 14 C 2.505260 2.763551 3.486351 2.873400 2.198988 15 H 3.225197 3.546380 4.127313 3.184958 2.522923 16 H 2.634357 2.446055 3.705070 2.667772 3.073499 11 12 13 14 15 11 C 0.000000 12 H 1.084720 0.000000 13 H 1.085476 1.752860 0.000000 14 C 1.553496 2.169848 2.156814 0.000000 15 H 2.156805 2.495797 3.040859 1.085478 0.000000 16 H 2.169844 3.058816 2.495824 1.084721 1.752859 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870395 0.453738 0.169692 2 6 0 -2.956762 -0.218480 -0.146893 3 1 0 -2.975889 -1.292917 -0.155679 4 1 0 -3.873229 0.275785 -0.407477 5 6 0 1.870380 -0.453732 -0.169600 6 6 0 2.956813 0.218514 0.146700 7 1 0 2.975970 1.292952 0.155295 8 1 0 3.873295 -0.275731 0.407266 9 1 0 -1.890056 1.530469 0.167455 10 1 0 1.890013 -1.530465 -0.167146 11 6 0 -0.544339 -0.171080 0.527115 12 1 0 -0.649647 -1.248268 0.599181 13 1 0 -0.210499 0.194033 1.493293 14 6 0 0.544304 0.171040 -0.527001 15 1 0 0.210457 -0.194095 -1.493172 16 1 0 0.649581 1.248231 -0.599090 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9098313 1.3634893 1.3462579 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 213.0813566318 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) = -231.692535052 A.U. after 9 cycles Convg = 0.8847D-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 0.000003173 0.000012488 -0.000022816 2 6 0.000002172 -0.000024024 0.000018591 3 1 -0.000002530 -0.000002626 -0.000007109 4 1 0.000003820 0.000006887 0.000001570 5 6 -0.000004323 -0.000016207 0.000020730 6 6 -0.000005997 0.000024911 -0.000016857 7 1 0.000004078 0.000002585 0.000006505 8 1 -0.000003095 -0.000006825 -0.000001769 9 1 -0.000002725 0.000007740 0.000019478 10 1 0.000003878 -0.000007593 -0.000019420 11 6 0.000292867 -0.000143828 -0.000058247 12 1 -0.000056028 0.000001829 0.000012408 13 1 -0.000053964 -0.000002903 0.000021402 14 6 -0.000290953 0.000148039 0.000059142 15 1 0.000053409 0.000002013 -0.000020605 16 1 0.000056218 -0.000002486 -0.000013003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292867 RMS 0.000070360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000232142 RMS 0.000032598 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= -2.24D-06 DEPred=-1.87D-06 R= 1.19D+00 SS= 1.41D+00 RLast= 2.87D-02 DXNew= 7.8025D-01 8.6120D-02 Trust test= 1.19D+00 RLast= 2.87D-02 DXMaxT set to 4.64D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00215 0.00306 0.00580 0.01674 0.02009 Eigenvalues --- 0.03191 0.03194 0.03206 0.04178 0.04223 Eigenvalues --- 0.04906 0.05475 0.05489 0.08339 0.09076 Eigenvalues --- 0.12671 0.12829 0.15916 0.15998 0.16000 Eigenvalues --- 0.16000 0.16030 0.16139 0.21501 0.21957 Eigenvalues --- 0.22000 0.23442 0.28980 0.30945 0.32234 Eigenvalues --- 0.35192 0.35192 0.35237 0.36022 0.36383 Eigenvalues --- 0.36712 0.36803 0.36913 0.36989 0.37179 Eigenvalues --- 0.62817 0.64328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.59464004D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33943 -0.39655 0.01401 0.04312 Iteration 1 RMS(Cart)= 0.00081371 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48720 -0.00002 -0.00002 -0.00002 -0.00004 2.48715 R2 2.03507 0.00002 0.00009 -0.00004 0.00006 2.03513 R3 2.85128 0.00000 0.00000 0.00001 0.00002 2.85130 R4 2.03078 0.00001 -0.00001 0.00002 0.00002 2.03080 R5 2.02837 0.00001 0.00008 -0.00006 0.00002 2.02839 R6 2.48720 -0.00002 -0.00002 -0.00003 -0.00004 2.48715 R7 2.03507 0.00002 0.00009 -0.00004 0.00005 2.03513 R8 2.85127 0.00000 0.00001 0.00002 0.00003 2.85129 R9 2.03078 0.00001 -0.00001 0.00003 0.00002 2.03080 R10 2.02837 0.00001 0.00008 -0.00006 0.00002 2.02839 R11 2.04982 0.00002 0.00008 -0.00001 0.00007 2.04990 R12 2.05125 0.00004 0.00012 0.00003 0.00015 2.05140 R13 2.93568 -0.00023 -0.00076 -0.00024 -0.00100 2.93468 R14 2.05126 0.00004 0.00012 0.00002 0.00014 2.05140 R15 2.04983 0.00002 0.00008 -0.00001 0.00007 2.04990 A1 2.08873 0.00000 -0.00017 0.00016 -0.00001 2.08872 A2 2.17839 -0.00001 0.00018 -0.00016 0.00003 2.17842 A3 2.01593 0.00000 -0.00002 0.00000 -0.00002 2.01591 A4 2.12621 0.00000 0.00013 -0.00008 0.00005 2.12627 A5 2.12699 0.00000 -0.00011 0.00006 -0.00005 2.12694 A6 2.02998 0.00000 -0.00003 0.00002 0.00000 2.02997 A7 2.08872 0.00001 -0.00016 0.00016 0.00000 2.08872 A8 2.17840 -0.00001 0.00018 -0.00016 0.00002 2.17842 A9 2.01592 0.00001 -0.00001 0.00000 -0.00001 2.01591 A10 2.12622 0.00000 0.00013 -0.00008 0.00005 2.12627 A11 2.12699 0.00000 -0.00010 0.00006 -0.00005 2.12694 A12 2.02998 0.00000 -0.00003 0.00002 0.00000 2.02997 A13 1.91946 0.00000 0.00017 -0.00026 -0.00009 1.91937 A14 1.91969 -0.00001 -0.00026 0.00003 -0.00023 1.91946 A15 1.94330 -0.00003 -0.00001 0.00005 0.00004 1.94334 A16 1.88047 -0.00003 -0.00038 -0.00008 -0.00046 1.88001 A17 1.90902 0.00004 0.00026 0.00018 0.00043 1.90945 A18 1.89059 0.00003 0.00021 0.00008 0.00029 1.89088 A19 1.94332 -0.00003 -0.00004 0.00006 0.00002 1.94334 A20 1.91969 -0.00001 -0.00024 0.00001 -0.00023 1.91946 A21 1.91947 0.00000 0.00017 -0.00026 -0.00009 1.91938 A22 1.89058 0.00003 0.00022 0.00008 0.00031 1.89088 A23 1.90901 0.00004 0.00026 0.00018 0.00044 1.90945 A24 1.88046 -0.00003 -0.00038 -0.00008 -0.00045 1.88001 D1 -3.14139 0.00000 -0.00007 0.00012 0.00006 -3.14133 D2 -0.00325 0.00000 -0.00035 0.00064 0.00028 -0.00297 D3 0.01911 0.00000 0.00013 -0.00026 -0.00013 0.01897 D4 -3.12594 0.00000 -0.00016 0.00025 0.00009 -3.12585 D5 -0.11652 -0.00002 -0.00140 -0.00028 -0.00168 -0.11820 D6 -2.18488 0.00002 -0.00088 -0.00004 -0.00092 -2.18581 D7 2.00240 0.00000 -0.00097 -0.00020 -0.00117 2.00124 D8 3.04327 -0.00003 -0.00121 -0.00065 -0.00186 3.04140 D9 0.97490 0.00001 -0.00069 -0.00041 -0.00110 0.97380 D10 -1.12099 0.00000 -0.00078 -0.00057 -0.00135 -1.12234 D11 3.14142 0.00000 0.00008 -0.00019 -0.00011 3.14131 D12 0.00324 0.00000 0.00032 -0.00058 -0.00025 0.00299 D13 -0.01905 0.00000 -0.00011 0.00015 0.00005 -0.01900 D14 3.12596 0.00000 0.00014 -0.00023 -0.00009 3.12587 D15 -2.00266 0.00000 0.00109 0.00028 0.00137 -2.00128 D16 2.18463 -0.00002 0.00100 0.00013 0.00113 2.18577 D17 0.11628 0.00002 0.00151 0.00037 0.00188 0.11816 D18 1.12077 0.00000 0.00091 0.00062 0.00153 1.12230 D19 -0.97513 -0.00001 0.00082 0.00046 0.00128 -0.97384 D20 -3.04348 0.00003 0.00133 0.00071 0.00204 -3.04144 D21 3.14157 0.00000 0.00002 0.00001 0.00003 -3.14159 D22 -1.02860 -0.00001 -0.00016 0.00012 -0.00005 -1.02865 D23 1.01655 0.00000 -0.00035 0.00017 -0.00017 1.01638 D24 -1.01661 0.00000 0.00040 -0.00016 0.00023 -1.01638 D25 1.09640 0.00000 0.00022 -0.00005 0.00016 1.09656 D26 3.14156 0.00000 0.00004 0.00000 0.00004 3.14159 D27 1.02856 0.00001 0.00020 -0.00012 0.00009 1.02865 D28 3.14158 0.00000 0.00002 -0.00001 0.00002 -3.14159 D29 -1.09645 0.00000 -0.00016 0.00005 -0.00011 -1.09656 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002317 0.001800 NO RMS Displacement 0.000814 0.001200 YES Predicted change in Energy=-2.226942D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547312 1.851139 0.046144 2 6 0 -0.946673 2.660262 -0.912016 3 1 0 -1.432075 2.293485 -1.797871 4 1 0 -0.808293 3.722914 -0.850696 5 6 0 0.552947 -1.851570 -0.048740 6 6 0 0.952348 -2.660699 0.909397 7 1 0 1.437806 -2.293930 1.795225 8 1 0 0.813981 -3.723352 0.848068 9 1 0 -0.064541 2.256275 0.919415 10 1 0 0.070142 -2.256702 -0.921994 11 6 0 -0.690207 0.349295 0.020727 12 1 0 -1.273771 0.047187 -0.842340 13 1 0 -1.214995 0.011593 0.908972 14 6 0 0.695842 -0.349727 -0.023319 15 1 0 1.220630 -0.012024 -0.911564 16 1 0 1.279407 -0.047619 0.839747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316145 0.000000 3 H 2.092573 1.074653 0.000000 4 H 2.091883 1.073377 1.824695 0.000000 5 C 3.863888 4.832260 4.917444 5.794048 0.000000 6 C 4.832274 5.936030 6.128516 6.851883 1.316145 7 H 4.917477 6.128532 6.495454 6.946098 2.092573 8 H 5.794063 6.851885 6.946085 7.807974 2.091882 9 H 1.076942 2.072558 3.042231 2.416089 4.265327 10 H 4.265314 5.021011 4.871141 6.044216 1.076942 11 C 1.508841 2.505265 2.763610 3.486349 2.528649 12 H 2.138081 2.634390 2.446212 3.705092 2.751723 13 H 2.138739 3.225437 3.546992 4.127438 2.741206 14 C 2.528650 3.542269 3.829312 4.419658 1.508840 15 H 2.741204 3.440685 3.624604 4.250882 2.138737 16 H 2.751725 3.918766 4.448587 4.629580 2.138082 6 7 8 9 10 6 C 0.000000 7 H 1.074653 0.000000 8 H 1.073377 1.824695 0.000000 9 H 5.021036 4.871187 6.044240 0.000000 10 H 2.072557 3.042231 2.416087 4.876052 0.000000 11 C 3.542286 3.829350 4.419676 2.199016 2.873686 12 H 3.918780 4.448621 4.629596 3.073448 2.668399 13 H 3.440716 3.624670 4.250915 2.522350 3.185777 14 C 2.505264 2.763610 3.486348 2.873704 2.199016 15 H 3.225423 3.546966 4.127424 3.185801 2.522363 16 H 2.634390 2.446210 3.705092 2.668421 3.073451 11 12 13 14 15 11 C 0.000000 12 H 1.084758 0.000000 13 H 1.085553 1.752659 0.000000 14 C 1.552965 2.169726 2.156622 0.000000 15 H 2.156621 2.496064 3.040918 1.085553 0.000000 16 H 2.169727 3.058942 2.496065 1.084758 1.752659 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870191 -0.454104 0.169110 2 6 0 2.956297 0.218932 -0.146540 3 1 0 2.975082 1.293396 -0.153881 4 1 0 3.872878 -0.274695 -0.407976 5 6 0 -1.870185 0.454104 -0.169094 6 6 0 -2.956305 -0.218929 0.146512 7 1 0 -2.975110 -1.293393 0.153795 8 1 0 -3.872889 0.274700 0.407933 9 1 0 1.890272 -1.530853 0.165459 10 1 0 -1.890254 1.530853 -0.165405 11 6 0 0.543920 0.169710 0.527529 12 1 0 0.649320 1.246707 0.602824 13 1 0 0.209996 -0.197824 1.492847 14 6 0 -0.543916 -0.169713 -0.527510 15 1 0 -0.209991 0.197820 -1.492828 16 1 0 -0.649316 -1.246710 -0.602806 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9043548 1.3638678 1.3466598 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 213.0948847650 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) = -231.692535293 A.U. after 13 cycles Convg = 0.4046D-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 -0.000005823 0.000022236 0.000019350 2 6 0.000013604 0.000003432 -0.000009988 3 1 -0.000003509 -0.000002831 0.000002598 4 1 -0.000006093 0.000000584 -0.000000175 5 6 0.000005015 -0.000022637 -0.000018540 6 6 -0.000010301 -0.000003752 0.000008551 7 1 0.000002111 0.000002908 -0.000001965 8 1 0.000005133 -0.000000585 0.000000711 9 1 0.000002106 -0.000001332 -0.000004843 10 1 -0.000002196 0.000001587 0.000004789 11 6 0.000024548 -0.000025517 -0.000004316 12 1 0.000000122 -0.000001573 -0.000000339 13 1 -0.000001960 -0.000000046 -0.000000264 14 6 -0.000024610 0.000025983 0.000004219 15 1 0.000002012 0.000000234 -0.000000076 16 1 -0.000000158 0.000001308 0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025983 RMS 0.000010233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000022735 RMS 0.000005903 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.41D-07 DEPred=-2.23D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 5.38D-03 DXMaxT set to 4.64D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00306 0.00580 0.01674 0.02055 Eigenvalues --- 0.03193 0.03195 0.03228 0.04175 0.04222 Eigenvalues --- 0.04978 0.05364 0.05473 0.08182 0.09078 Eigenvalues --- 0.12672 0.12897 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16061 0.16317 0.21942 0.21997 Eigenvalues --- 0.22005 0.22497 0.26709 0.30945 0.32963 Eigenvalues --- 0.35192 0.35192 0.35256 0.36035 0.36383 Eigenvalues --- 0.36803 0.36874 0.36913 0.37113 0.37358 Eigenvalues --- 0.62817 0.64684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.17868119D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95038 0.08854 -0.05511 0.01018 0.00601 Iteration 1 RMS(Cart)= 0.00004882 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48715 0.00001 0.00000 0.00000 0.00000 2.48716 R2 2.03513 0.00000 0.00001 -0.00002 -0.00001 2.03512 R3 2.85130 0.00002 0.00001 0.00006 0.00007 2.85136 R4 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R5 2.02839 0.00000 0.00001 -0.00001 0.00000 2.02839 R6 2.48715 0.00001 0.00000 0.00000 0.00000 2.48716 R7 2.03513 0.00000 0.00001 -0.00002 -0.00001 2.03512 R8 2.85129 0.00002 0.00001 0.00006 0.00007 2.85136 R9 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R10 2.02839 0.00000 0.00001 -0.00001 0.00000 2.02839 R11 2.04990 0.00000 0.00000 0.00000 0.00001 2.04990 R12 2.05140 0.00000 0.00001 -0.00001 0.00000 2.05140 R13 2.93468 -0.00002 -0.00006 -0.00005 -0.00011 2.93457 R14 2.05140 0.00000 0.00001 -0.00001 0.00001 2.05140 R15 2.04990 0.00000 0.00000 0.00000 0.00001 2.04990 A1 2.08872 0.00001 -0.00002 0.00004 0.00002 2.08874 A2 2.17842 -0.00001 0.00002 -0.00007 -0.00005 2.17837 A3 2.01591 0.00001 0.00000 0.00003 0.00003 2.01594 A4 2.12627 -0.00001 0.00001 -0.00004 -0.00003 2.12623 A5 2.12694 0.00001 -0.00001 0.00004 0.00003 2.12697 A6 2.02997 0.00000 0.00000 0.00000 0.00000 2.02997 A7 2.08872 0.00001 -0.00002 0.00004 0.00002 2.08874 A8 2.17842 -0.00001 0.00002 -0.00007 -0.00005 2.17837 A9 2.01591 0.00001 0.00000 0.00003 0.00002 2.01593 A10 2.12627 -0.00001 0.00001 -0.00004 -0.00003 2.12623 A11 2.12694 0.00001 -0.00001 0.00004 0.00003 2.12697 A12 2.02997 0.00000 0.00000 0.00000 0.00000 2.02997 A13 1.91937 0.00000 0.00001 -0.00002 0.00000 1.91937 A14 1.91946 0.00000 -0.00002 0.00000 -0.00002 1.91944 A15 1.94334 0.00001 0.00000 0.00003 0.00003 1.94337 A16 1.88001 0.00000 -0.00003 0.00001 -0.00003 1.87998 A17 1.90945 0.00000 0.00001 -0.00001 0.00000 1.90945 A18 1.89088 0.00000 0.00002 0.00000 0.00002 1.89090 A19 1.94334 0.00001 0.00000 0.00003 0.00003 1.94337 A20 1.91946 0.00000 -0.00002 0.00000 -0.00002 1.91944 A21 1.91938 0.00000 0.00001 -0.00002 0.00000 1.91937 A22 1.89088 0.00000 0.00002 0.00000 0.00002 1.89090 A23 1.90945 0.00000 0.00001 -0.00001 0.00000 1.90945 A24 1.88001 0.00000 -0.00003 0.00001 -0.00003 1.87998 D1 -3.14133 0.00000 0.00002 0.00000 0.00002 -3.14131 D2 -0.00297 -0.00001 -0.00006 -0.00013 -0.00019 -0.00316 D3 0.01897 0.00000 0.00001 0.00013 0.00014 0.01912 D4 -3.12585 0.00000 -0.00007 0.00000 -0.00007 -3.12592 D5 -0.11820 0.00000 0.00008 -0.00014 -0.00005 -0.11826 D6 -2.18581 0.00000 0.00013 -0.00013 -0.00001 -2.18581 D7 2.00124 0.00000 0.00011 -0.00015 -0.00003 2.00121 D8 3.04140 0.00000 0.00008 -0.00001 0.00007 3.04147 D9 0.97380 0.00000 0.00012 -0.00001 0.00011 0.97391 D10 -1.12234 0.00000 0.00011 -0.00002 0.00009 -1.12226 D11 3.14131 0.00000 -0.00001 0.00003 0.00002 3.14133 D12 0.00299 0.00000 0.00006 0.00011 0.00017 0.00315 D13 -0.01900 0.00000 0.00000 -0.00010 -0.00010 -0.01910 D14 3.12587 0.00000 0.00007 -0.00003 0.00004 3.12591 D15 -2.00128 0.00000 -0.00014 0.00019 0.00005 -2.00123 D16 2.18577 0.00000 -0.00016 0.00017 0.00002 2.18578 D17 0.11816 0.00000 -0.00011 0.00018 0.00006 0.11823 D18 1.12230 0.00000 -0.00013 0.00006 -0.00007 1.12223 D19 -0.97384 0.00000 -0.00015 0.00005 -0.00010 -0.97394 D20 -3.04144 0.00000 -0.00010 0.00005 -0.00006 -3.04150 D21 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D22 -1.02865 0.00000 -0.00001 0.00001 0.00000 -1.02865 D23 1.01638 0.00000 -0.00003 0.00001 -0.00002 1.01636 D24 -1.01638 0.00000 0.00003 -0.00002 0.00001 -1.01636 D25 1.09656 0.00000 0.00002 0.00000 0.00002 1.09658 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 1.02865 0.00000 0.00001 -0.00002 -0.00001 1.02864 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.09656 0.00000 -0.00002 0.00000 -0.00002 -1.09659 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000136 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-6.858098D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0769 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5088 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0747 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0734 -DE/DX = 0.0 ! ! R6 R(5,6) 1.3161 -DE/DX = 0.0 ! ! R7 R(5,10) 1.0769 -DE/DX = 0.0 ! ! R8 R(5,14) 1.5088 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0747 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0734 -DE/DX = 0.0 ! ! R11 R(11,12) 1.0848 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0856 -DE/DX = 0.0 ! ! R13 R(11,14) 1.553 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0848 -DE/DX = 0.0 ! ! A1 A(2,1,9) 119.6748 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.8141 -DE/DX = 0.0 ! ! A3 A(9,1,11) 115.5031 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.8261 -DE/DX = 0.0 ! ! A5 A(1,2,4) 121.8648 -DE/DX = 0.0 ! ! A6 A(3,2,4) 116.3089 -DE/DX = 0.0 ! ! A7 A(6,5,10) 119.6747 -DE/DX = 0.0 ! ! A8 A(6,5,14) 124.8142 -DE/DX = 0.0 ! ! A9 A(10,5,14) 115.5032 -DE/DX = 0.0 ! ! A10 A(5,6,7) 121.8261 -DE/DX = 0.0 ! ! A11 A(5,6,8) 121.8648 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.3089 -DE/DX = 0.0 ! ! A13 A(1,11,12) 109.9721 -DE/DX = 0.0 ! ! A14 A(1,11,13) 109.9771 -DE/DX = 0.0 ! ! A15 A(1,11,14) 111.3452 -DE/DX = 0.0 ! ! A16 A(12,11,13) 107.7167 -DE/DX = 0.0 ! ! A17 A(12,11,14) 109.4036 -DE/DX = 0.0 ! ! A18 A(13,11,14) 108.3397 -DE/DX = 0.0 ! ! A19 A(5,14,11) 111.3452 -DE/DX = 0.0 ! ! A20 A(5,14,15) 109.977 -DE/DX = 0.0 ! ! A21 A(5,14,16) 109.9722 -DE/DX = 0.0 ! ! A22 A(11,14,15) 108.3396 -DE/DX = 0.0 ! ! A23 A(11,14,16) 109.4036 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.7166 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) -179.9849 -DE/DX = 0.0 ! ! D2 D(9,1,2,4) -0.17 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 1.0872 -DE/DX = 0.0 ! ! D4 D(11,1,2,4) -179.0979 -DE/DX = 0.0 ! ! D5 D(2,1,11,12) -6.7725 -DE/DX = 0.0 ! ! D6 D(2,1,11,13) -125.2374 -DE/DX = 0.0 ! ! D7 D(2,1,11,14) 114.6626 -DE/DX = 0.0 ! ! D8 D(9,1,11,12) 174.2596 -DE/DX = 0.0 ! ! D9 D(9,1,11,13) 55.7946 -DE/DX = 0.0 ! ! D10 D(9,1,11,14) -64.3054 -DE/DX = 0.0 ! ! D11 D(10,5,6,7) 179.9836 -DE/DX = 0.0 ! ! D12 D(10,5,6,8) 0.1711 -DE/DX = 0.0 ! ! D13 D(14,5,6,7) -1.0886 -DE/DX = 0.0 ! ! D14 D(14,5,6,8) 179.099 -DE/DX = 0.0 ! ! D15 D(6,5,14,11) -114.665 -DE/DX = 0.0 ! ! D16 D(6,5,14,15) 125.2351 -DE/DX = 0.0 ! ! D17 D(6,5,14,16) 6.7702 -DE/DX = 0.0 ! ! D18 D(10,5,14,11) 64.3029 -DE/DX = 0.0 ! ! D19 D(10,5,14,15) -55.797 -DE/DX = 0.0 ! ! D20 D(10,5,14,16) -174.2619 -DE/DX = 0.0 ! ! D21 D(1,11,14,5) 180.0002 -DE/DX = 0.0 ! ! D22 D(1,11,14,15) -58.9372 -DE/DX = 0.0 ! ! D23 D(1,11,14,16) 58.2343 -DE/DX = 0.0 ! ! D24 D(12,11,14,5) -58.2341 -DE/DX = 0.0 ! ! D25 D(12,11,14,15) 62.8285 -DE/DX = 0.0 ! ! D26 D(12,11,14,16) 180.0 -DE/DX = 0.0 ! ! D27 D(13,11,14,5) 58.9375 -DE/DX = 0.0 ! ! D28 D(13,11,14,15) 180.0001 -DE/DX = 0.0 ! ! D29 D(13,11,14,16) -62.8284 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547312 1.851139 0.046144 2 6 0 -0.946673 2.660262 -0.912016 3 1 0 -1.432075 2.293485 -1.797871 4 1 0 -0.808293 3.722914 -0.850696 5 6 0 0.552947 -1.851570 -0.048740 6 6 0 0.952348 -2.660699 0.909397 7 1 0 1.437806 -2.293930 1.795225 8 1 0 0.813981 -3.723352 0.848068 9 1 0 -0.064541 2.256275 0.919415 10 1 0 0.070142 -2.256702 -0.921994 11 6 0 -0.690207 0.349295 0.020727 12 1 0 -1.273771 0.047187 -0.842340 13 1 0 -1.214995 0.011593 0.908972 14 6 0 0.695842 -0.349727 -0.023319 15 1 0 1.220630 -0.012024 -0.911564 16 1 0 1.279407 -0.047619 0.839747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316145 0.000000 3 H 2.092573 1.074653 0.000000 4 H 2.091883 1.073377 1.824695 0.000000 5 C 3.863888 4.832260 4.917444 5.794048 0.000000 6 C 4.832274 5.936030 6.128516 6.851883 1.316145 7 H 4.917477 6.128532 6.495454 6.946098 2.092573 8 H 5.794063 6.851885 6.946085 7.807974 2.091882 9 H 1.076942 2.072558 3.042231 2.416089 4.265327 10 H 4.265314 5.021011 4.871141 6.044216 1.076942 11 C 1.508841 2.505265 2.763610 3.486349 2.528649 12 H 2.138081 2.634390 2.446212 3.705092 2.751723 13 H 2.138739 3.225437 3.546992 4.127438 2.741206 14 C 2.528650 3.542269 3.829312 4.419658 1.508840 15 H 2.741204 3.440685 3.624604 4.250882 2.138737 16 H 2.751725 3.918766 4.448587 4.629580 2.138082 6 7 8 9 10 6 C 0.000000 7 H 1.074653 0.000000 8 H 1.073377 1.824695 0.000000 9 H 5.021036 4.871187 6.044240 0.000000 10 H 2.072557 3.042231 2.416087 4.876052 0.000000 11 C 3.542286 3.829350 4.419676 2.199016 2.873686 12 H 3.918780 4.448621 4.629596 3.073448 2.668399 13 H 3.440716 3.624670 4.250915 2.522350 3.185777 14 C 2.505264 2.763610 3.486348 2.873704 2.199016 15 H 3.225423 3.546966 4.127424 3.185801 2.522363 16 H 2.634390 2.446210 3.705092 2.668421 3.073451 11 12 13 14 15 11 C 0.000000 12 H 1.084758 0.000000 13 H 1.085553 1.752659 0.000000 14 C 1.552965 2.169726 2.156622 0.000000 15 H 2.156621 2.496064 3.040918 1.085553 0.000000 16 H 2.169727 3.058942 2.496065 1.084758 1.752659 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870191 -0.454104 0.169110 2 6 0 2.956297 0.218932 -0.146540 3 1 0 2.975082 1.293396 -0.153881 4 1 0 3.872878 -0.274695 -0.407976 5 6 0 -1.870185 0.454104 -0.169094 6 6 0 -2.956305 -0.218929 0.146512 7 1 0 -2.975110 -1.293393 0.153795 8 1 0 -3.872889 0.274700 0.407933 9 1 0 1.890272 -1.530853 0.165459 10 1 0 -1.890254 1.530853 -0.165405 11 6 0 0.543920 0.169710 0.527529 12 1 0 0.649320 1.246707 0.602824 13 1 0 0.209996 -0.197824 1.492847 14 6 0 -0.543916 -0.169713 -0.527510 15 1 0 -0.209991 0.197820 -1.492828 16 1 0 -0.649316 -1.246710 -0.602806 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9043548 1.3638678 1.3466598 ********************************************************************** 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 -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09910 -1.05403 -0.97642 -0.86632 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61329 Alpha occ. eigenvalues -- -0.56626 -0.56536 -0.52795 -0.49668 -0.48257 Alpha occ. eigenvalues -- -0.46367 -0.37256 -0.35296 Alpha virt. eigenvalues -- 0.18370 0.19660 0.28202 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34213 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37827 0.39230 0.43780 0.51321 0.53021 Alpha virt. eigenvalues -- 0.60385 0.60433 0.85536 0.90359 0.92872 Alpha virt. eigenvalues -- 0.94064 0.98694 0.99997 1.01558 1.01848 Alpha virt. eigenvalues -- 1.09460 1.10506 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27301 1.30308 1.33137 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39598 1.42241 Alpha virt. eigenvalues -- 1.43028 1.46180 1.62116 1.66278 1.72138 Alpha virt. eigenvalues -- 1.76262 1.81102 1.98567 2.16365 2.22785 Alpha virt. eigenvalues -- 2.52947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268840 0.544580 -0.054800 -0.051145 0.004459 -0.000055 2 C 0.544580 5.195546 0.399798 0.396013 -0.000055 0.000000 3 H -0.054800 0.399798 0.469528 -0.021669 -0.000001 0.000000 4 H -0.051145 0.396013 -0.021669 0.466154 0.000001 0.000000 5 C 0.004459 -0.000055 -0.000001 0.000001 5.268840 0.544580 6 C -0.000055 0.000000 0.000000 0.000000 0.544580 5.195545 7 H -0.000001 0.000000 0.000000 0.000000 -0.054800 0.399798 8 H 0.000001 0.000000 0.000000 0.000000 -0.051145 0.396013 9 H 0.398242 -0.040986 0.002310 -0.002116 -0.000032 0.000002 10 H -0.000032 0.000002 0.000000 0.000000 0.398242 -0.040986 11 C 0.273807 -0.080082 -0.001948 0.002628 -0.082168 0.000760 12 H -0.049632 0.001784 0.002262 0.000055 -0.000104 0.000182 13 H -0.045510 0.000950 0.000057 -0.000059 0.000962 0.000918 14 C -0.082169 0.000760 0.000056 -0.000070 0.273806 -0.080081 15 H 0.000962 0.000918 0.000062 -0.000010 -0.045511 0.000950 16 H -0.000104 0.000182 0.000003 0.000000 -0.049631 0.001784 7 8 9 10 11 12 1 C -0.000001 0.000001 0.398242 -0.000032 0.273807 -0.049632 2 C 0.000000 0.000000 -0.040986 0.000002 -0.080082 0.001784 3 H 0.000000 0.000000 0.002310 0.000000 -0.001948 0.002262 4 H 0.000000 0.000000 -0.002116 0.000000 0.002628 0.000055 5 C -0.054800 -0.051145 -0.000032 0.398242 -0.082168 -0.000104 6 C 0.399798 0.396013 0.000002 -0.040986 0.000760 0.000182 7 H 0.469528 -0.021669 0.000000 0.002310 0.000056 0.000003 8 H -0.021669 0.466154 0.000000 -0.002116 -0.000070 0.000000 9 H 0.000000 0.000000 0.459320 0.000000 -0.040157 0.002211 10 H 0.002310 -0.002116 0.000000 0.459320 -0.000139 0.001403 11 C 0.000056 -0.000070 -0.040157 -0.000139 5.462929 0.391652 12 H 0.000003 0.000000 0.002211 0.001403 0.391652 0.499266 13 H 0.000062 -0.000010 -0.000553 0.000209 0.382651 -0.022574 14 C -0.001948 0.002628 -0.000138 -0.040157 0.234633 -0.043495 15 H 0.000057 -0.000059 0.000209 -0.000553 -0.049123 -0.001044 16 H 0.002262 0.000055 0.001403 0.002211 -0.043495 0.002813 13 14 15 16 1 C -0.045510 -0.082169 0.000962 -0.000104 2 C 0.000950 0.000760 0.000918 0.000182 3 H 0.000057 0.000056 0.000062 0.000003 4 H -0.000059 -0.000070 -0.000010 0.000000 5 C 0.000962 0.273806 -0.045511 -0.049631 6 C 0.000918 -0.080081 0.000950 0.001784 7 H 0.000062 -0.001948 0.000057 0.002262 8 H -0.000010 0.002628 -0.000059 0.000055 9 H -0.000553 -0.000138 0.000209 0.001403 10 H 0.000209 -0.040157 -0.000553 0.002211 11 C 0.382651 0.234633 -0.049123 -0.043495 12 H -0.022574 -0.043495 -0.001044 0.002813 13 H 0.500975 -0.049123 0.003367 -0.001044 14 C -0.049123 5.462929 0.382651 0.391652 15 H 0.003367 0.382651 0.500975 -0.022574 16 H -0.001044 0.391652 -0.022574 0.499265 Mulliken atomic charges: 1 1 C -0.207443 2 C -0.419411 3 H 0.204341 4 H 0.210219 5 C -0.207442 6 C -0.419411 7 H 0.204341 8 H 0.210218 9 H 0.220287 10 H 0.220287 11 C -0.451934 12 H 0.215218 13 H 0.228723 14 C -0.451933 15 H 0.228724 16 H 0.215218 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012844 2 C -0.004851 5 C 0.012844 6 C -0.004852 11 C -0.007993 14 C -0.007992 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2605 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= -38.9002 YY= -36.1946 ZZ= -42.0924 XY= 0.0378 XZ= -1.6284 YZ= -0.2382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1622 YY= 2.8678 ZZ= -3.0299 XY= 0.0378 XZ= -1.6284 YZ= -0.2382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0002 XXZ= -0.0006 XZZ= 0.0002 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1483 YYYY= -93.2238 ZZZZ= -87.8319 XXXY= -3.8982 XXXZ= -36.2417 YYYX= 1.7150 YYYZ= -0.1251 ZZZX= -1.0256 ZZZY= -1.3295 XXYY= -183.1998 XXZZ= -217.8881 YYZZ= -33.4076 XXYZ= 1.2385 YYXZ= -0.6192 ZZXY= 0.2029 N-N= 2.130948847650D+02 E-N=-9.643647467834D+02 KE= 2.312829072206D+02 1|1|UNPC-WINLOVELACE|FOpt|RHF|3-21G|C6H10|KEIR|24-Nov-2013|0||# opt hf /3-21g geom=connectivity||anti2 HF opt||0,1|C,-0.5473116087,1.85113945 ,0.0461435254|C,-0.946672926,2.6602619615,-0.9120157166|H,-1.432074873 8,2.2934850252,-1.7978705826|H,-0.8082929062,3.7229141562,-0.850696153 5|C,0.5529474622,-1.8515704544,-0.0487401587|C,0.952348152,-2.66069925 56,0.9093972538|H,1.4378057388,-2.293930121,1.795224952|H,0.8139814859 ,-3.7233524984,0.8480678433|H,-0.0645413475,2.2562751468,0.9194145552| H,0.0701417378,-2.256702128,-0.9219935337|C,-0.6902065241,0.3492950324 ,0.0207265813|H,-1.2737712993,0.0471870756,-0.8423397873|H,-1.21499537 76,0.0115930605,0.908972135|C,0.6958418372,-0.3497269294,-0.0233190319 |H,1.2206302793,-0.012023806,-0.9115639795|H,1.27940725,-0.0476188354, 0.8397470578||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6925353|RMSD= 4.046e-009|RMSF=1.023e-005|Dipole=0.0000104,-0.0000003,-0.0000045|Quad rupole=-1.8862121,0.6468394,1.2393727,0.7738329,1.7135472,0.155891|PG= C01 [X(C6H10)]||@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 24 18:35:15 2013.