Entering Link 1 = C:\G09W\l1.exe PID= 3060. 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 15-Mar-2012 ****************************************** %mem=250MB %chk=\\icfs18.cc.ic.ac.uk\ew109\Desktop\Computational Chemistry\Module 3\ew109_r eact_anti_3.chk --------------------------------- # opt rhf/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=1,16=1,25=1,30=1,71=1,116=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=1,16=1,25=1,30=1,71=1,116=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; ------------ react_anti_3 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.04483 -0.43571 -0.15339 H -2.93981 -1.50238 -0.09078 H -4.02827 -0.02418 -0.28101 C -1.84088 0.46911 -0.06968 H -1.62815 1.53657 -0.10071 C -0.52405 -0.31118 0.11124 H -0.05578 -0.00359 1.04148 H 0.13326 -0.093 -0.72356 C -0.75218 -1.83885 0.16384 H -1.40399 -2.07823 0.99747 H -1.2566 -2.14899 -0.7479 C 0.55104 -2.58825 0.29895 H 0.30585 -3.63693 0.30041 C 1.73663 -2.02469 0.39372 H 1.85776 -0.95691 0.39706 H 2.63555 -2.60581 0.47397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0737 estimate D2E/DX2 ! ! R2 R(1,3) 1.0737 estimate D2E/DX2 ! ! R3 R(1,4) 1.5084 estimate D2E/DX2 ! ! R4 R(4,5) 1.0889 estimate D2E/DX2 ! ! R5 R(4,6) 1.5413 estimate D2E/DX2 ! ! R6 R(6,7) 1.0859 estimate D2E/DX2 ! ! R7 R(6,8) 1.0847 estimate D2E/DX2 ! ! R8 R(6,9) 1.5455 estimate D2E/DX2 ! ! R9 R(9,10) 1.0849 estimate D2E/DX2 ! ! R10 R(9,11) 1.0872 estimate D2E/DX2 ! ! R11 R(9,12) 1.5094 estimate D2E/DX2 ! ! R12 R(12,13) 1.077 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.5098 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.9743 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.5155 estimate D2E/DX2 ! ! A4 A(1,4,5) 137.9367 estimate D2E/DX2 ! ! A5 A(1,4,6) 112.6292 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4341 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.0 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.0 estimate D2E/DX2 ! ! A9 A(4,6,9) 112.2278 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.9383 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3287 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3287 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4466 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.7793 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.4916 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.6197 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9011 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.514 estimate D2E/DX2 ! ! A19 A(9,12,13) 106.679 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8636 estimate D2E/DX2 ! ! A21 A(13,12,14) 128.4574 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8181 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8676 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3142 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.8438 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.1562 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0707 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9293 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -120.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 120.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 60.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -60.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 180.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -59.9318 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 57.398 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 178.2662 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.4579 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 177.7877 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -61.3441 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 179.6785 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -62.9917 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 57.8765 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -178.4615 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 1.5385 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 60.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -120.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -58.0237 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 121.9763 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 1.0299 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.0994 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -178.9701 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.9006 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 -3.044829 -0.435705 -0.153394 2 1 0 -2.939814 -1.502376 -0.090783 3 1 0 -4.028273 -0.024183 -0.281014 4 6 0 -1.840881 0.469111 -0.069683 5 1 0 -1.628155 1.536569 -0.100713 6 6 0 -0.524046 -0.311175 0.111236 7 1 0 -0.055784 -0.003591 1.041482 8 1 0 0.133261 -0.093001 -0.723563 9 6 0 -0.752180 -1.838849 0.163845 10 1 0 -1.403988 -2.078226 0.997470 11 1 0 -1.256598 -2.148986 -0.747898 12 6 0 0.551037 -2.588250 0.298950 13 1 0 0.305850 -3.636929 0.300412 14 6 0 1.736627 -2.024695 0.393723 15 1 0 1.857762 -0.956909 0.397065 16 1 0 2.635547 -2.605809 0.473975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073655 0.000000 3 H 1.073685 1.845531 0.000000 4 C 1.508374 2.257180 2.252262 0.000000 5 H 2.428911 3.309945 2.868627 1.088891 0.000000 6 C 2.537693 2.701057 3.537771 1.541308 2.162900 7 H 3.247898 3.441803 4.186894 2.155158 2.479729 8 H 3.246967 3.439556 4.185564 2.154243 2.479118 9 C 2.706602 2.227958 3.771432 2.562515 3.497252 10 H 2.591278 1.968416 3.569382 2.796179 3.784575 11 H 2.546868 1.919146 3.523486 2.766910 3.760348 12 C 4.215249 3.676556 5.280235 3.899310 4.682173 13 H 4.656267 3.904317 5.672267 4.648116 5.537721 14 C 5.068190 4.730399 6.139331 4.385473 4.924310 15 H 4.960853 4.853068 5.997931 3.991409 4.314723 16 H 6.113070 5.711495 7.186188 5.457940 5.972330 6 7 8 9 10 6 C 0.000000 7 H 1.085926 0.000000 8 H 1.084685 1.777390 0.000000 9 C 1.545509 2.150205 2.149298 0.000000 10 H 2.163834 2.474611 3.044045 1.084937 0.000000 11 H 2.156916 3.040814 2.481809 1.087151 1.753009 12 C 2.525097 2.756819 2.728798 1.509381 2.137798 13 H 3.432951 3.725736 3.692931 2.090734 2.416400 14 C 2.850718 2.777984 2.747827 2.506301 3.198569 15 H 2.484287 2.232879 2.230705 2.764780 3.500979 16 H 3.921729 3.786406 3.742959 3.487277 4.107340 11 12 13 14 15 11 H 0.000000 12 C 2.134570 0.000000 13 H 2.398785 1.076961 0.000000 14 C 3.205954 1.316131 2.157575 0.000000 15 H 3.525794 2.092470 3.098432 1.074641 0.000000 16 H 4.104930 2.091919 2.553590 1.073402 1.824757 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.436985 -0.617657 -0.008217 2 1 0 -1.803642 -1.484582 -0.000948 3 1 0 -3.501068 -0.760448 -0.019883 4 6 0 -1.850667 0.772099 -0.007258 5 1 0 -2.208529 1.800477 -0.014773 6 6 0 -0.309456 0.765533 0.008775 7 1 0 0.037035 1.280684 0.899729 8 1 0 0.055089 1.273537 -0.877555 9 6 0 0.269008 -0.667592 0.020075 10 1 0 -0.080281 -1.191141 0.903806 11 1 0 -0.105224 -1.202924 -0.848986 12 6 0 1.778098 -0.655026 -0.006791 13 1 0 2.095506 -1.683995 -0.024653 14 6 0 2.521523 0.431031 -0.007245 15 1 0 2.088630 1.413972 0.028555 16 1 0 3.593357 0.384093 -0.041319 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7404246 1.8430576 1.5803762 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7731637240 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) = -231.629609318 A.U. after 13 cycles Convg = 0.7822D-08 -V/T = 2.0036 ********************************************************************** 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 -- -11.20777 -11.18408 -11.17319 -11.16615 -11.16363 Alpha occ. eigenvalues -- -11.15718 -1.09909 -1.02857 -0.93669 -0.89101 Alpha occ. eigenvalues -- -0.78041 -0.72296 -0.65199 -0.62980 -0.62216 Alpha occ. eigenvalues -- -0.57934 -0.57105 -0.51333 -0.49202 -0.47328 Alpha occ. eigenvalues -- -0.45056 -0.36502 -0.32374 Alpha virt. eigenvalues -- 0.14791 0.19463 0.27274 0.28836 0.30938 Alpha virt. eigenvalues -- 0.32474 0.33794 0.33912 0.37070 0.37226 Alpha virt. eigenvalues -- 0.38549 0.39460 0.40788 0.49414 0.51804 Alpha virt. eigenvalues -- 0.55193 0.60681 0.90137 0.92308 0.93737 Alpha virt. eigenvalues -- 0.96034 1.00371 1.00481 1.04022 1.06602 Alpha virt. eigenvalues -- 1.08052 1.08390 1.10776 1.12370 1.14106 Alpha virt. eigenvalues -- 1.19880 1.26955 1.27559 1.31461 1.33440 Alpha virt. eigenvalues -- 1.36391 1.37313 1.41127 1.43400 1.46256 Alpha virt. eigenvalues -- 1.47892 1.50521 1.59414 1.61003 1.63603 Alpha virt. eigenvalues -- 1.71427 1.79840 1.97792 2.02735 2.19556 Alpha virt. eigenvalues -- 2.70914 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.224148 0.395380 0.381454 0.552981 -0.009428 -0.082060 2 H 0.395380 0.457423 -0.025286 -0.038577 0.000620 -0.003461 3 H 0.381454 -0.025286 0.469966 -0.038896 -0.000496 0.002443 4 C 0.552981 -0.038577 -0.038896 5.262552 0.389661 0.261681 5 H -0.009428 0.000620 -0.000496 0.389661 0.434397 -0.055767 6 C -0.082060 -0.003461 0.002443 0.261681 -0.055767 5.486448 7 H 0.000903 0.000098 -0.000045 -0.045960 0.000081 0.379547 8 H 0.000917 0.000113 -0.000046 -0.045796 0.000091 0.380040 9 C -0.029087 -0.005748 0.000392 -0.065982 0.002520 0.254751 10 H -0.002049 -0.001966 0.000033 0.001048 -0.000012 -0.042021 11 H -0.002610 -0.002360 0.000054 0.000818 -0.000006 -0.043727 12 C 0.000619 0.000523 -0.000003 0.003395 -0.000058 -0.078146 13 H 0.000006 0.000001 0.000000 -0.000060 0.000000 0.003335 14 C -0.000034 -0.000017 0.000000 0.000165 0.000003 -0.011467 15 H -0.000004 0.000000 0.000000 0.000094 0.000003 -0.000416 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000113 7 8 9 10 11 12 1 C 0.000903 0.000917 -0.029087 -0.002049 -0.002610 0.000619 2 H 0.000098 0.000113 -0.005748 -0.001966 -0.002360 0.000523 3 H -0.000045 -0.000046 0.000392 0.000033 0.000054 -0.000003 4 C -0.045960 -0.045796 -0.065982 0.001048 0.000818 0.003395 5 H 0.000081 0.000091 0.002520 -0.000012 -0.000006 -0.000058 6 C 0.379547 0.380040 0.254751 -0.042021 -0.043727 -0.078146 7 H 0.512979 -0.027001 -0.044207 -0.003369 0.003518 -0.000056 8 H -0.027001 0.510999 -0.044569 0.003422 -0.003303 0.000045 9 C -0.044207 -0.044569 5.502906 0.383702 0.384540 0.270370 10 H -0.003369 0.003422 0.383702 0.508627 -0.031524 -0.045014 11 H 0.003518 -0.003303 0.384540 -0.031524 0.512779 -0.046172 12 C -0.000056 0.000045 0.270370 -0.045014 -0.046172 5.232690 13 H -0.000017 0.000000 -0.058758 -0.000406 -0.000807 0.400071 14 C -0.000350 -0.000163 -0.077702 0.000783 0.000965 0.559982 15 H 0.000011 -0.000121 -0.004180 0.000083 0.000078 -0.053704 16 H -0.000006 -0.000009 0.002895 -0.000052 -0.000052 -0.049627 13 14 15 16 1 C 0.000006 -0.000034 -0.000004 0.000000 2 H 0.000001 -0.000017 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000060 0.000165 0.000094 0.000000 5 H 0.000000 0.000003 0.000003 0.000000 6 C 0.003335 -0.011467 -0.000416 0.000113 7 H -0.000017 -0.000350 0.000011 -0.000006 8 H 0.000000 -0.000163 -0.000121 -0.000009 9 C -0.058758 -0.077702 -0.004180 0.002895 10 H -0.000406 0.000783 0.000083 -0.000052 11 H -0.000807 0.000965 0.000078 -0.000052 12 C 0.400071 0.559982 -0.053704 -0.049627 13 H 0.459616 -0.027120 0.001765 -0.002245 14 C -0.027120 5.198447 0.404161 0.394429 15 H 0.001765 0.404161 0.460549 -0.022005 16 H -0.002245 0.394429 -0.022005 0.464328 Mulliken atomic charges: 1 1 C -0.431137 2 H 0.223257 3 H 0.210430 4 C -0.237122 5 H 0.238390 6 C -0.451293 7 H 0.223875 8 H 0.225381 9 C -0.471843 10 H 0.228716 11 H 0.227808 12 C -0.194915 13 H 0.224617 14 C -0.442083 15 H 0.213687 16 H 0.212231 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002550 4 C 0.001268 6 C -0.002037 9 C -0.015319 12 C 0.029702 14 C -0.016164 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 774.6305 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0581 Y= 0.0752 Z= 0.0021 Tot= 0.0950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0247 YY= -34.8908 ZZ= -42.8954 XY= -0.1737 XZ= -0.0294 YZ= 0.0309 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7545 YY= 4.3795 ZZ= -3.6251 XY= -0.1737 XZ= -0.0294 YZ= 0.0309 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6051 YYY= 0.8549 ZZZ= 0.1706 XYY= -1.6407 XXY= 0.4120 XXZ= -0.5246 XZZ= 1.1987 YZZ= 0.1618 YYZ= 0.0050 XYZ= 0.1080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.8821 YYYY= -179.4688 ZZZZ= -57.8802 XXXY= 8.9437 XXXZ= -0.9296 YYYX= -7.6814 YYYZ= 0.1077 ZZZX= -0.0641 ZZZY= -0.0354 XXYY= -157.2183 XXZZ= -171.9273 YYZZ= -41.8430 XXYZ= 0.1934 YYXZ= 0.1155 ZZXY= 0.2546 N-N= 2.177731637240D+02 E-N=-9.732442542929D+02 KE= 2.308047705184D+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 0.091184717 0.116530221 0.003858138 2 1 -0.003176974 0.012843935 -0.000587584 3 1 0.001309968 0.000284996 0.000199999 4 6 -0.074398958 -0.118090121 -0.001868862 5 1 -0.031027903 -0.007399353 -0.002918899 6 6 -0.020829078 -0.003388132 -0.000665145 7 1 0.002206615 0.002805026 -0.002696270 8 1 0.001906237 0.002972081 0.002230573 9 6 0.017010086 0.017004101 -0.001085746 10 1 0.003607815 -0.001658844 0.000608940 11 1 0.005249710 -0.002250406 0.001697872 12 6 -0.020234387 0.001253852 -0.001215811 13 1 0.022651477 -0.005024080 0.001568282 14 6 0.003136229 -0.011528905 0.000745975 15 1 0.001417098 -0.004158395 -0.000534112 16 1 -0.000012651 -0.000195976 0.000662652 ------------------------------------------------------------------- Cartesian Forces: Max 0.118090121 RMS 0.030559784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.149261492 RMS 0.024335287 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 --- 0.00230 0.00230 0.00472 0.00642 0.00655 Eigenvalues --- 0.00655 0.01919 0.03198 0.03198 0.04096 Eigenvalues --- 0.04183 0.05401 0.05423 0.09031 0.09136 Eigenvalues --- 0.12659 0.12695 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21956 0.22000 Eigenvalues --- 0.22000 0.22070 0.28036 0.28403 0.31413 Eigenvalues --- 0.31514 0.34941 0.35144 0.35288 0.35404 Eigenvalues --- 0.35434 0.36364 0.36650 0.36768 0.36772 Eigenvalues --- 0.36803 0.62905 RFO step: Lambda=-1.09280536D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.550 Iteration 1 RMS(Cart)= 0.14844227 RMS(Int)= 0.00563246 Iteration 2 RMS(Cart)= 0.00931590 RMS(Int)= 0.00015261 Iteration 3 RMS(Cart)= 0.00003870 RMS(Int)= 0.00015046 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02891 -0.01311 0.00000 -0.01511 -0.01511 2.01381 R2 2.02897 -0.00111 0.00000 -0.00128 -0.00128 2.02769 R3 2.85041 -0.14926 0.00000 -0.19336 -0.19336 2.65705 R4 2.05771 -0.01323 0.00000 -0.01586 -0.01586 2.04184 R5 2.91265 0.01603 0.00000 0.02241 0.02241 2.93506 R6 2.05210 -0.00056 0.00000 -0.00067 -0.00067 2.05143 R7 2.04976 0.00004 0.00000 0.00004 0.00004 2.04980 R8 2.92059 0.00172 0.00000 0.00243 0.00243 2.92302 R9 2.05023 -0.00133 0.00000 -0.00158 -0.00158 2.04865 R10 2.05442 -0.00322 0.00000 -0.00384 -0.00384 2.05058 R11 2.85232 0.01588 0.00000 0.02061 0.02061 2.87293 R12 2.03516 -0.00026 0.00000 -0.00031 -0.00031 2.03486 R13 2.48713 -0.00265 0.00000 -0.00197 -0.00197 2.48516 R14 2.03078 -0.00397 0.00000 -0.00459 -0.00459 2.02618 R15 2.02844 0.00015 0.00000 0.00017 0.00017 2.02860 A1 2.06839 -0.00075 0.00000 -0.00153 -0.00153 2.06686 A2 2.11140 0.00306 0.00000 0.00624 0.00624 2.11764 A3 2.10339 -0.00231 0.00000 -0.00471 -0.00471 2.09868 A4 2.40745 -0.06951 0.00000 -0.12723 -0.12723 2.28022 A5 1.96575 0.07900 0.00000 0.13191 0.13191 2.09766 A6 1.90998 -0.00949 0.00000 -0.00468 -0.00468 1.90531 A7 1.90241 -0.01601 0.00000 -0.02611 -0.02651 1.87590 A8 1.90241 -0.01519 0.00000 -0.02411 -0.02448 1.87793 A9 1.95874 0.05113 0.00000 0.08896 0.08892 2.04767 A10 1.91879 0.00386 0.00000 -0.00668 -0.00743 1.91136 A11 1.89069 -0.01155 0.00000 -0.01548 -0.01547 1.87522 A12 1.89069 -0.01234 0.00000 -0.01724 -0.01727 1.87342 A13 1.91020 -0.00492 0.00000 -0.00587 -0.00574 1.90446 A14 1.89856 -0.00358 0.00000 -0.00252 -0.00240 1.89616 A15 1.94590 0.02259 0.00000 0.03834 0.03840 1.98429 A16 1.87832 0.00401 0.00000 0.00471 0.00452 1.88284 A17 1.91814 -0.00919 0.00000 -0.01759 -0.01769 1.90044 A18 1.91138 -0.00950 0.00000 -0.01809 -0.01825 1.89313 A19 1.86190 0.01667 0.00000 0.03663 0.03663 1.89853 A20 2.17928 0.01398 0.00000 0.02334 0.02334 2.20262 A21 2.24201 -0.03064 0.00000 -0.05997 -0.05997 2.18204 A22 2.12613 0.00257 0.00000 0.00525 0.00525 2.13138 A23 2.12699 -0.00143 0.00000 -0.00293 -0.00293 2.12406 A24 2.03006 -0.00114 0.00000 -0.00232 -0.00232 2.02774 D1 3.13887 0.00043 0.00000 0.00204 0.00201 3.14088 D2 -0.00273 0.00021 0.00000 0.00099 0.00102 -0.00170 D3 0.00123 0.00004 0.00000 0.00022 0.00019 0.00142 D4 -3.14036 -0.00017 0.00000 -0.00083 -0.00080 -3.14116 D5 -2.09440 -0.00669 0.00000 -0.01746 -0.01709 -2.11148 D6 2.09440 0.00724 0.00000 0.02060 0.02032 2.11471 D7 0.00000 0.00050 0.00000 0.00200 0.00199 0.00199 D8 1.04720 -0.00684 0.00000 -0.01821 -0.01788 1.02931 D9 -1.04720 0.00708 0.00000 0.01986 0.01952 -1.02768 D10 3.14159 0.00034 0.00000 0.00126 0.00120 -3.14040 D11 -1.04601 0.00045 0.00000 0.00130 0.00131 -1.04470 D12 1.00178 0.00044 0.00000 0.00221 0.00213 1.00392 D13 3.11133 0.00050 0.00000 0.00220 0.00220 3.11353 D14 1.05519 0.00465 0.00000 0.01388 0.01394 1.06913 D15 3.10298 0.00464 0.00000 0.01478 0.01476 3.11774 D16 -1.07066 0.00469 0.00000 0.01478 0.01483 -1.05583 D17 3.13598 -0.00424 0.00000 -0.01259 -0.01256 3.12342 D18 -1.09941 -0.00425 0.00000 -0.01168 -0.01174 -1.11115 D19 1.01014 -0.00420 0.00000 -0.01169 -0.01167 0.99846 D20 -3.11474 -0.00043 0.00000 -0.00130 -0.00130 -3.11604 D21 0.02685 -0.00035 0.00000 -0.00096 -0.00095 0.02591 D22 1.04720 -0.00298 0.00000 -0.00739 -0.00724 1.03996 D23 -2.09440 -0.00290 0.00000 -0.00705 -0.00689 -2.10128 D24 -1.01270 0.00328 0.00000 0.00815 0.00797 -1.00473 D25 2.12889 0.00336 0.00000 0.00849 0.00832 2.13721 D26 0.01797 -0.00063 0.00000 -0.00248 -0.00247 0.01550 D27 -3.12587 -0.00062 0.00000 -0.00242 -0.00241 -3.12828 D28 -3.12362 -0.00054 0.00000 -0.00206 -0.00207 -3.12569 D29 0.01572 -0.00052 0.00000 -0.00200 -0.00201 0.01371 Item Value Threshold Converged? Maximum Force 0.149261 0.000450 NO RMS Force 0.024335 0.000300 NO Maximum Displacement 0.571425 0.001800 NO RMS Displacement 0.143799 0.001200 NO Predicted change in Energy=-4.863057D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.144219 -0.268313 -0.169923 2 1 0 -3.191229 -1.331857 -0.121994 3 1 0 -4.059059 0.278202 -0.295333 4 6 0 -1.918712 0.414396 -0.074935 5 1 0 -1.697857 1.471658 -0.104851 6 6 0 -0.595240 -0.378071 0.106003 7 1 0 -0.137641 -0.041726 1.031174 8 1 0 0.051676 -0.131035 -0.728900 9 6 0 -0.694469 -1.920279 0.171719 10 1 0 -1.321829 -2.200284 1.010342 11 1 0 -1.172351 -2.276067 -0.735213 12 6 0 0.651339 -2.613632 0.310811 13 1 0 0.492952 -3.678650 0.322952 14 6 0 1.823140 -2.023793 0.402615 15 1 0 1.925916 -0.956524 0.399870 16 1 0 2.733119 -2.587031 0.486773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065661 0.000000 3 H 1.073005 1.837244 0.000000 4 C 1.406052 2.161230 2.155971 0.000000 5 H 2.263558 3.176500 2.652526 1.080497 0.000000 6 C 2.566218 2.775040 3.548212 1.553165 2.163729 7 H 3.245533 3.509791 4.152047 2.145632 2.452582 8 H 3.247313 3.510946 4.153745 2.146531 2.453351 9 C 2.974389 2.581922 4.046224 2.647701 3.548031 10 H 2.906310 2.351809 3.916645 2.893207 3.855932 11 H 2.870347 2.311588 3.879545 2.869079 3.836530 12 C 4.487525 4.073769 5.560392 3.990353 4.730866 13 H 5.010223 4.390741 6.062983 4.767333 5.613228 14 C 5.299450 5.088997 6.355044 4.491579 4.987297 15 H 5.148258 5.157362 6.150429 4.109260 4.391189 16 H 6.352228 6.086375 7.413160 5.564496 6.037924 6 7 8 9 10 6 C 0.000000 7 H 1.085571 0.000000 8 H 1.084708 1.772478 0.000000 9 C 1.546794 2.139552 2.137579 0.000000 10 H 2.160143 2.462135 3.032040 1.084099 0.000000 11 H 2.154783 3.030351 2.469705 1.085119 1.753582 12 C 2.567808 2.784980 2.757514 1.520290 2.133915 13 H 3.482104 3.758516 3.726484 2.127135 2.439570 14 C 2.940228 2.858031 2.828594 2.530293 3.208007 15 H 2.603303 2.343857 2.338445 2.801302 3.530929 16 H 4.012787 3.875076 3.834047 3.506020 4.106860 11 12 13 14 15 11 H 0.000000 12 C 2.129310 0.000000 13 H 2.420782 1.076799 0.000000 14 C 3.214228 1.315087 2.124687 0.000000 15 H 3.553711 2.092483 3.077218 1.072210 0.000000 16 H 4.103979 2.089373 2.497362 1.073490 1.821451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.611052 -0.518129 -0.008113 2 1 0 -2.111068 -1.459194 -0.001385 3 1 0 -3.683973 -0.509912 -0.018680 4 6 0 -1.893519 0.691053 -0.005904 5 1 0 -2.239338 1.714696 -0.012226 6 6 0 -0.340482 0.677572 0.008819 7 1 0 -0.018157 1.211036 0.897632 8 1 0 0.000450 1.206417 -0.874742 9 6 0 0.357487 -0.702765 0.017891 10 1 0 0.050312 -1.250144 0.901798 11 1 0 0.029508 -1.263010 -0.851613 12 6 0 1.875318 -0.619972 -0.006954 13 1 0 2.276701 -1.619006 -0.024828 14 6 0 2.593188 0.481898 -0.006567 15 1 0 2.143992 1.454924 0.026257 16 1 0 3.665933 0.456252 -0.037245 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6625716 1.6820911 1.4796358 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 215.4575339122 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) = -231.671977175 A.U. after 13 cycles Convg = 0.6089D-08 -V/T = 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.075173193 0.069384709 0.004305857 2 1 0.000298324 -0.001909474 0.000234040 3 1 -0.000776591 -0.001646643 0.000046294 4 6 -0.046039774 -0.075826755 -0.000903892 5 1 -0.021118324 -0.002040309 -0.002141388 6 6 -0.011462636 -0.000006912 -0.000273346 7 1 0.003292372 0.003611158 -0.002484028 8 1 0.002761383 0.004005674 0.002280493 9 6 0.000168945 0.014965947 -0.001880386 10 1 -0.000931318 -0.001898648 0.000408126 11 1 -0.000550137 -0.002174441 0.000294513 12 6 -0.017674411 0.003087651 -0.001177492 13 1 0.014654934 -0.001777824 0.000841059 14 6 0.001721012 -0.006742485 0.000482188 15 1 0.000723979 -0.000779939 -0.000580135 16 1 -0.000240951 -0.000251709 0.000548097 ------------------------------------------------------------------- Cartesian Forces: Max 0.075826755 RMS 0.020328539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.097376612 RMS 0.013245608 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= -4.24D-02 DEPred=-4.86D-02 R= 8.71D-01 SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1376D-01 Trust test= 8.71D-01 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00446 0.00642 0.00655 Eigenvalues --- 0.00655 0.01846 0.03198 0.03198 0.03577 Eigenvalues --- 0.03978 0.05363 0.05366 0.09493 0.09832 Eigenvalues --- 0.12918 0.13189 0.14412 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16045 0.20350 0.22000 Eigenvalues --- 0.22016 0.24261 0.27518 0.28065 0.31282 Eigenvalues --- 0.34895 0.35110 0.35285 0.35383 0.35433 Eigenvalues --- 0.36322 0.36365 0.36655 0.36768 0.36803 Eigenvalues --- 0.52449 0.62905 RFO step: Lambda=-4.88855847D-02 EMin= 2.29999628D-03 Quartic linear search produced a step of 1.12986. Iteration 1 RMS(Cart)= 0.08668056 RMS(Int)= 0.03860213 Iteration 2 RMS(Cart)= 0.03762157 RMS(Int)= 0.01372725 Iteration 3 RMS(Cart)= 0.01974927 RMS(Int)= 0.00040858 Iteration 4 RMS(Cart)= 0.00008215 RMS(Int)= 0.00040431 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01381 0.00190 -0.01707 0.02942 0.01235 2.02616 R2 2.02769 -0.00018 -0.00145 0.00080 -0.00065 2.02704 R3 2.65705 -0.09738 -0.21847 -0.29209 -0.51056 2.14649 R4 2.04184 -0.00625 -0.01792 -0.01121 -0.02913 2.01271 R5 2.93506 -0.01274 0.02532 -0.10870 -0.08339 2.85167 R6 2.05143 0.00039 -0.00076 0.00288 0.00213 2.05356 R7 2.04980 0.00080 0.00005 0.00404 0.00409 2.05389 R8 2.92302 -0.00432 0.00274 -0.03025 -0.02751 2.89551 R9 2.04865 0.00135 -0.00179 0.00896 0.00718 2.05583 R10 2.05058 0.00071 -0.00434 0.00874 0.00440 2.05498 R11 2.87293 0.00224 0.02329 -0.01483 0.00847 2.88140 R12 2.03486 -0.00039 -0.00035 -0.00153 -0.00187 2.03298 R13 2.48516 -0.00149 -0.00223 -0.00195 -0.00418 2.48098 R14 2.02618 -0.00071 -0.00519 0.00260 -0.00259 2.02359 R15 2.02860 -0.00003 0.00019 -0.00037 -0.00018 2.02843 A1 2.06686 -0.00096 -0.00173 -0.00732 -0.00905 2.05780 A2 2.11764 -0.00176 0.00705 -0.02589 -0.01884 2.09881 A3 2.09868 0.00271 -0.00532 0.03322 0.02789 2.12657 A4 2.28022 -0.03121 -0.14376 -0.11042 -0.25418 2.02604 A5 2.09766 0.02079 0.14904 -0.01984 0.12920 2.22686 A6 1.90531 0.01042 -0.00528 0.13026 0.12498 2.03028 A7 1.87590 0.00166 -0.02996 0.04272 0.01342 1.88931 A8 1.87793 0.00170 -0.02766 0.04028 0.01331 1.89124 A9 2.04767 -0.00859 0.10047 -0.17951 -0.07812 1.96955 A10 1.91136 -0.00424 -0.00839 -0.04211 -0.05256 1.85880 A11 1.87522 0.00467 -0.01748 0.06915 0.05138 1.92661 A12 1.87342 0.00463 -0.01951 0.07092 0.05106 1.92448 A13 1.90446 -0.00057 -0.00649 0.00900 0.00283 1.90729 A14 1.89616 0.00009 -0.00271 0.01494 0.01236 1.90852 A15 1.98429 0.00528 0.04338 -0.00744 0.03586 2.02015 A16 1.88284 -0.00026 0.00510 -0.02276 -0.01816 1.86468 A17 1.90044 -0.00241 -0.01999 0.00028 -0.02008 1.88037 A18 1.89313 -0.00237 -0.02062 0.00479 -0.01654 1.87659 A19 1.89853 0.01273 0.04139 0.07955 0.12094 2.01947 A20 2.20262 0.00460 0.02637 0.00352 0.02989 2.23250 A21 2.18204 -0.01733 -0.06775 -0.08307 -0.15083 2.03121 A22 2.13138 0.00122 0.00593 0.00479 0.01072 2.14210 A23 2.12406 -0.00094 -0.00331 -0.00519 -0.00850 2.11556 A24 2.02774 -0.00028 -0.00263 0.00040 -0.00222 2.02552 D1 3.14088 0.00010 0.00228 0.00038 0.00263 -3.13968 D2 -0.00170 0.00009 0.00115 0.00142 0.00261 0.00090 D3 0.00142 -0.00004 0.00021 -0.00145 -0.00127 0.00016 D4 -3.14116 -0.00004 -0.00091 -0.00041 -0.00129 3.14073 D5 -2.11148 -0.00156 -0.01930 -0.00376 -0.02283 -2.13431 D6 2.11471 0.00166 0.02296 0.00208 0.02489 2.13960 D7 0.00199 0.00007 0.00225 -0.00092 0.00131 0.00331 D8 1.02931 -0.00158 -0.02021 -0.00304 -0.02305 1.00626 D9 -1.02768 0.00163 0.02206 0.00280 0.02467 -1.00301 D10 -3.14040 0.00005 0.00135 -0.00020 0.00109 -3.13930 D11 -1.04470 0.00033 0.00148 0.00660 0.00819 -1.03651 D12 1.00392 -0.00025 0.00241 -0.00716 -0.00500 0.99892 D13 3.11353 0.00026 0.00248 0.00471 0.00727 3.12080 D14 1.06913 0.00040 0.01575 -0.00427 0.01096 1.08009 D15 3.11774 -0.00018 0.01668 -0.01803 -0.00222 3.11552 D16 -1.05583 0.00033 0.01675 -0.00615 0.01004 -1.04579 D17 3.12342 0.00025 -0.01419 0.01910 0.00571 3.12913 D18 -1.11115 -0.00033 -0.01326 0.00533 -0.00748 -1.11863 D19 0.99846 0.00018 -0.01319 0.01721 0.00478 1.00325 D20 -3.11604 -0.00032 -0.00146 -0.00498 -0.00646 -3.12250 D21 0.02591 -0.00029 -0.00107 -0.00465 -0.00568 0.02022 D22 1.03996 -0.00139 -0.00818 -0.01172 -0.01947 1.02050 D23 -2.10128 -0.00136 -0.00778 -0.01139 -0.01869 -2.11997 D24 -1.00473 0.00156 0.00901 0.01258 0.02110 -0.98363 D25 2.13721 0.00160 0.00941 0.01292 0.02188 2.15909 D26 0.01550 -0.00057 -0.00280 -0.01077 -0.01353 0.00197 D27 -3.12828 -0.00050 -0.00272 -0.00911 -0.01179 -3.14008 D28 -3.12569 -0.00054 -0.00234 -0.01042 -0.01280 -3.13849 D29 0.01371 -0.00047 -0.00227 -0.00876 -0.01106 0.00265 Item Value Threshold Converged? Maximum Force 0.097377 0.000450 NO RMS Force 0.013246 0.000300 NO Maximum Displacement 0.559952 0.001800 NO RMS Displacement 0.114537 0.001200 NO Predicted change in Energy=-3.118791D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992713 -0.217959 -0.154406 2 1 0 -3.059423 -1.287087 -0.108366 3 1 0 -3.902561 0.337004 -0.276055 4 6 0 -1.983211 0.296437 -0.073727 5 1 0 -1.994171 1.360186 -0.125826 6 6 0 -0.631286 -0.351226 0.099562 7 1 0 -0.179126 0.042229 1.006014 8 1 0 0.005879 -0.039190 -0.723812 9 6 0 -0.707695 -1.880302 0.161500 10 1 0 -1.338217 -2.174870 0.997676 11 1 0 -1.186113 -2.254000 -0.740725 12 6 0 0.626008 -2.604739 0.307621 13 1 0 0.573280 -3.678964 0.332622 14 6 0 1.824031 -2.077028 0.407164 15 1 0 1.993752 -1.019777 0.396611 16 1 0 2.697103 -2.693715 0.505254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072196 0.000000 3 H 1.072663 1.837572 0.000000 4 C 1.135873 1.914936 1.930411 0.000000 5 H 1.867738 2.853615 2.170581 1.065080 0.000000 6 C 2.378781 2.610540 3.363924 1.509039 2.199360 7 H 3.054594 3.362296 3.948994 2.117825 2.512461 8 H 3.057407 3.366318 3.951950 2.119371 2.513174 9 C 2.843323 2.440360 3.913447 2.533864 3.498334 10 H 2.809653 2.230255 3.808905 2.769707 3.766849 11 H 2.784427 2.200929 3.782632 2.754084 3.754118 12 C 4.359510 3.935944 5.431617 3.920494 4.772195 13 H 4.993201 4.371737 6.044141 4.743899 5.674065 14 C 5.193507 4.973721 6.252055 4.512170 5.164996 15 H 5.080489 5.085375 6.087680 4.215433 4.673403 16 H 6.240074 5.957578 7.304195 5.584046 6.232209 6 7 8 9 10 6 C 0.000000 7 H 1.086697 0.000000 8 H 1.086872 1.741595 0.000000 9 C 1.532236 2.165344 2.163945 0.000000 10 H 2.152217 2.501817 3.054708 1.087896 0.000000 11 H 2.152781 3.055780 2.515256 1.087448 1.746835 12 C 2.588899 2.853495 2.833806 1.524770 2.125828 13 H 3.546708 3.855755 3.832225 2.214806 2.521590 14 C 3.016884 2.976997 2.955937 2.551213 3.218398 15 H 2.725073 2.494119 2.483654 2.844925 3.577365 16 H 4.090234 4.001106 3.974895 3.517451 4.098230 11 12 13 14 15 11 H 0.000000 12 C 2.122694 0.000000 13 H 2.505606 1.075809 0.000000 14 C 3.226443 1.312877 2.033748 0.000000 15 H 3.595606 2.095411 3.015478 1.070839 0.000000 16 H 4.101851 2.082405 2.347582 1.073397 1.818949 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.501916 -0.434467 -0.005623 2 1 0 -2.001028 -1.382439 0.002408 3 1 0 -3.574553 -0.433517 -0.012958 4 6 0 -1.901763 0.529910 -0.004549 5 1 0 -2.466488 1.432926 -0.011096 6 6 0 -0.400214 0.679671 0.006272 7 1 0 -0.122889 1.265132 0.878761 8 1 0 -0.108110 1.263392 -0.862771 9 6 0 0.331883 -0.666342 0.011981 10 1 0 0.037757 -1.231477 0.893815 11 1 0 0.022492 -1.248452 -0.852871 12 6 0 1.854744 -0.592109 -0.005581 13 1 0 2.367899 -1.537533 -0.020069 14 6 0 2.610149 0.481672 -0.003966 15 1 0 2.206679 1.473456 0.012536 16 1 0 3.680944 0.408503 -0.018954 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0891473 1.7122105 1.5276395 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 221.3525127308 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) = -231.625019350 A.U. after 12 cycles Convg = 0.8853D-08 -V/T = 1.9978 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 -0.356182657 -0.192789362 -0.027718445 2 1 -0.015536463 -0.002309049 -0.001574225 3 1 -0.006562932 -0.007132008 -0.000367230 4 6 0.350157789 0.189519976 0.027458190 5 1 0.016274959 0.013373184 0.001005954 6 6 0.007264506 0.005149326 0.000232634 7 1 0.000655841 -0.002233226 0.000392965 8 1 0.000368923 -0.002074567 -0.000018374 9 6 0.008506917 -0.007697043 0.001274464 10 1 0.000454845 -0.000068512 -0.000911606 11 1 0.000228906 0.000230057 0.000731829 12 6 -0.002715777 -0.000770842 0.000056343 13 1 -0.006104143 -0.000865485 -0.000625789 14 6 0.002519256 0.005759449 0.000082498 15 1 0.000766908 0.001872871 -0.000096937 16 1 -0.000096878 0.000035231 0.000077728 ------------------------------------------------------------------- Cartesian Forces: Max 0.356182657 RMS 0.082308702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.429886170 RMS 0.052399784 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 4.70D-02 DEPred=-3.12D-02 R=-1.51D+00 Trust test=-1.51D+00 RLast= 6.54D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00400 0.00642 0.00655 Eigenvalues --- 0.00655 0.01671 0.03198 0.03198 0.03737 Eigenvalues --- 0.03875 0.05236 0.05274 0.09328 0.09864 Eigenvalues --- 0.12818 0.13149 0.14123 0.16000 0.16000 Eigenvalues --- 0.16000 0.16032 0.16057 0.20916 0.22002 Eigenvalues --- 0.22018 0.27026 0.28063 0.31257 0.34882 Eigenvalues --- 0.35094 0.35284 0.35372 0.35432 0.36207 Eigenvalues --- 0.36365 0.36653 0.36768 0.36803 0.49466 Eigenvalues --- 0.62895 1.01776 RFO step: Lambda=-2.83408697D-02 EMin= 2.29997336D-03 Quartic linear search produced a step of -0.61453. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.658 Iteration 1 RMS(Cart)= 0.04295041 RMS(Int)= 0.01826456 Iteration 2 RMS(Cart)= 0.02630055 RMS(Int)= 0.00024962 Iteration 3 RMS(Cart)= 0.00016193 RMS(Int)= 0.00022845 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00022845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02616 0.00320 -0.00759 0.00893 0.00134 2.02749 R2 2.02704 0.00192 0.00040 0.00090 0.00130 2.02834 R3 2.14649 0.42989 0.31376 0.03666 0.35041 2.49690 R4 2.01271 0.01314 0.01790 -0.00616 0.01174 2.02445 R5 2.85167 0.01104 0.05124 -0.03914 0.01210 2.86377 R6 2.05356 -0.00021 -0.00131 0.00100 -0.00030 2.05326 R7 2.05389 -0.00037 -0.00251 0.00190 -0.00061 2.05328 R8 2.89551 0.00135 0.01691 -0.01461 0.00230 2.89781 R9 2.05583 -0.00095 -0.00441 0.00320 -0.00121 2.05462 R10 2.05498 -0.00079 -0.00271 0.00194 -0.00077 2.05421 R11 2.88140 -0.00784 -0.00520 -0.00175 -0.00695 2.87445 R12 2.03298 0.00115 0.00115 -0.00024 0.00091 2.03390 R13 2.48098 0.00600 0.00257 0.00046 0.00303 2.48401 R14 2.02359 0.00197 0.00159 0.00006 0.00165 2.02524 R15 2.02843 -0.00009 0.00011 -0.00015 -0.00005 2.02838 A1 2.05780 -0.01686 0.00556 -0.02842 -0.02286 2.03495 A2 2.09881 0.01446 0.01158 0.00524 0.01682 2.11562 A3 2.12657 0.00241 -0.01714 0.02316 0.00601 2.13259 A4 2.02604 0.01312 0.15620 -0.15386 0.00234 2.02837 A5 2.22686 0.00695 -0.07940 0.08333 0.00394 2.23080 A6 2.03028 -0.02008 -0.07680 0.07053 -0.00627 2.02401 A7 1.88931 -0.00236 -0.00825 0.00700 -0.00198 1.88734 A8 1.89124 -0.00247 -0.00818 0.00666 -0.00225 1.88899 A9 1.96955 0.01157 0.04800 -0.03457 0.01278 1.98233 A10 1.85880 0.00218 0.03230 -0.04977 -0.01676 1.84204 A11 1.92661 -0.00478 -0.03158 0.03432 0.00290 1.92950 A12 1.92448 -0.00458 -0.03138 0.03441 0.00319 1.92767 A13 1.90729 0.00188 -0.00174 0.00579 0.00394 1.91123 A14 1.90852 0.00163 -0.00760 0.01645 0.00884 1.91736 A15 2.02015 -0.00602 -0.02204 0.01816 -0.00380 2.01636 A16 1.86468 -0.00090 0.01116 -0.02445 -0.01312 1.85156 A17 1.88037 0.00168 0.01234 -0.01380 -0.00130 1.87907 A18 1.87659 0.00203 0.01016 -0.00623 0.00425 1.88085 A19 2.01947 -0.00382 -0.07432 0.08114 0.00682 2.02629 A20 2.23250 -0.00473 -0.01837 0.01322 -0.00514 2.22736 A21 2.03121 0.00856 0.09269 -0.09437 -0.00168 2.02953 A22 2.14210 0.00062 -0.00659 0.00834 0.00175 2.14385 A23 2.11556 -0.00034 0.00522 -0.00643 -0.00121 2.11435 A24 2.02552 -0.00029 0.00136 -0.00190 -0.00054 2.02498 D1 -3.13968 -0.00005 -0.00162 0.00614 0.00452 -3.13515 D2 0.00090 -0.00007 -0.00160 0.00570 0.00410 0.00500 D3 0.00016 0.00004 0.00078 -0.00260 -0.00183 -0.00167 D4 3.14073 0.00003 0.00079 -0.00304 -0.00225 3.13848 D5 -2.13431 0.00008 0.01403 -0.02237 -0.00822 -2.14253 D6 2.13960 0.00003 -0.01529 0.02899 0.01357 2.15317 D7 0.00331 -0.00004 -0.00081 0.00339 0.00258 0.00589 D8 1.00626 0.00009 0.01417 -0.02292 -0.00863 0.99763 D9 -1.00301 0.00004 -0.01516 0.02844 0.01315 -0.98986 D10 -3.13930 -0.00003 -0.00067 0.00283 0.00216 -3.13714 D11 -1.03651 -0.00042 -0.00503 0.01560 0.01051 -1.02600 D12 0.99892 0.00050 0.00307 -0.00118 0.00199 1.00091 D13 3.12080 0.00017 -0.00446 0.01634 0.01183 3.13263 D14 1.08009 0.00110 -0.00674 0.02539 0.01902 1.09911 D15 3.11552 0.00201 0.00137 0.00861 0.01051 3.12602 D16 -1.04579 0.00169 -0.00617 0.02613 0.02035 -1.02544 D17 3.12913 -0.00192 -0.00351 0.00615 0.00215 3.13128 D18 -1.11863 -0.00101 0.00460 -0.01063 -0.00637 -1.12500 D19 1.00325 -0.00133 -0.00294 0.00689 0.00348 1.00672 D20 -3.12250 -0.00001 0.00397 -0.01040 -0.00642 -3.12891 D21 0.02022 -0.00003 0.00349 -0.00895 -0.00547 0.01475 D22 1.02050 0.00037 0.01196 -0.01974 -0.00794 1.01256 D23 -2.11997 0.00035 0.01148 -0.01829 -0.00699 -2.12696 D24 -0.98363 -0.00043 -0.01296 0.01860 0.00582 -0.97781 D25 2.15909 -0.00045 -0.01344 0.02005 0.00677 2.16585 D26 0.00197 -0.00010 0.00831 -0.02109 -0.01279 -0.01082 D27 -3.14008 -0.00007 0.00725 -0.01835 -0.01112 3.13199 D28 -3.13849 -0.00011 0.00786 -0.01973 -0.01185 3.13285 D29 0.00265 -0.00008 0.00680 -0.01699 -0.01017 -0.00752 Item Value Threshold Converged? Maximum Force 0.429886 0.000450 NO RMS Force 0.052400 0.000300 NO Maximum Displacement 0.335851 0.001800 NO RMS Displacement 0.067659 0.001200 NO Predicted change in Energy=-4.198432D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.124767 -0.238224 -0.161213 2 1 0 -3.237148 -1.304291 -0.116549 3 1 0 -4.024673 0.335412 -0.276074 4 6 0 -1.935135 0.329397 -0.069422 5 1 0 -1.916319 1.399438 -0.117637 6 6 0 -0.591399 -0.351017 0.097855 7 1 0 -0.125644 0.037167 0.999490 8 1 0 0.052070 -0.038408 -0.719953 9 6 0 -0.681245 -1.880801 0.154149 10 1 0 -1.319493 -2.176709 0.983128 11 1 0 -1.162722 -2.255746 -0.745438 12 6 0 0.644582 -2.610069 0.309301 13 1 0 0.593328 -3.684765 0.337643 14 6 0 1.843489 -2.081528 0.414784 15 1 0 2.016487 -1.024127 0.391454 16 1 0 2.714126 -2.698731 0.529592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072904 0.000000 3 H 1.073351 1.825998 0.000000 4 C 1.321304 2.089592 2.099740 0.000000 5 H 2.035727 3.009110 2.366941 1.071292 0.000000 6 C 2.549076 2.820405 3.521133 1.515444 2.205889 7 H 3.227663 3.567424 4.113203 2.121846 2.512026 8 H 3.231781 3.575683 4.117839 2.123076 2.510924 9 C 2.961133 2.634062 4.034254 2.550921 3.515572 10 H 2.885525 2.376511 3.900557 2.787014 3.789026 11 H 2.874254 2.367279 3.889109 2.781472 3.784497 12 C 4.478283 4.117552 5.551618 3.929228 4.776677 13 H 5.094284 4.532714 6.153406 4.761546 5.688122 14 C 5.330395 5.167135 6.383902 4.508327 5.151384 15 H 5.230255 5.285569 6.228125 4.202350 4.647559 16 H 6.373693 6.146513 7.434146 5.580681 6.217308 6 7 8 9 10 6 C 0.000000 7 H 1.086536 0.000000 8 H 1.086548 1.730254 0.000000 9 C 1.533453 2.168385 2.167075 0.000000 10 H 2.155686 2.515311 3.058431 1.087257 0.000000 11 H 2.159987 3.062312 2.528430 1.087043 1.737459 12 C 2.583733 2.842088 2.832645 1.521092 2.121187 13 H 3.546118 3.848082 3.835022 2.216414 2.519874 14 C 3.003963 2.950971 2.944682 2.546076 3.215047 15 H 2.709307 2.466733 2.462884 2.840415 3.578727 16 H 4.077334 3.971175 3.965504 3.512621 4.092466 11 12 13 14 15 11 H 0.000000 12 C 2.122350 0.000000 13 H 2.509755 1.076291 0.000000 14 C 3.227038 1.314481 2.034509 0.000000 15 H 3.593992 2.098591 3.017826 1.071713 0.000000 16 H 4.105105 2.083122 2.346677 1.073372 1.819363 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.612891 -0.486267 0.000360 2 1 0 -2.165738 -1.461480 0.012045 3 1 0 -3.685613 -0.449504 -0.000521 4 6 0 -1.871139 0.607182 -0.003551 5 1 0 -2.400804 1.538359 -0.009279 6 6 0 -0.358801 0.704054 0.000812 7 1 0 -0.059808 1.288250 0.866767 8 1 0 -0.053032 1.287238 -0.863473 9 6 0 0.343182 -0.659286 0.002711 10 1 0 0.034640 -1.225261 0.878269 11 1 0 0.024256 -1.240006 -0.859097 12 6 0 1.863573 -0.613783 -0.005208 13 1 0 2.365689 -1.565708 -0.016197 14 6 0 2.634475 0.450886 0.001958 15 1 0 2.245886 1.449664 0.005085 16 1 0 3.704137 0.361737 0.003909 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4154077 1.6641378 1.4781575 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.8317521242 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) = -231.688059842 A.U. after 12 cycles Convg = 0.7483D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009287615 -0.005629976 0.001856950 2 1 -0.003388233 0.000131427 -0.000670389 3 1 0.001346759 0.000525415 -0.000048948 4 6 -0.011490977 0.000853238 -0.001263434 5 1 0.005933373 0.004612092 0.000252963 6 6 -0.002453573 0.002955388 -0.000857012 7 1 -0.000674222 -0.002498747 0.001716748 8 1 -0.000538255 -0.002348485 -0.001644703 9 6 0.004959660 -0.007453170 0.001179207 10 1 0.000179255 0.001376632 0.000215166 11 1 0.000345594 0.001951942 -0.000501857 12 6 0.001082524 -0.000218129 0.000157980 13 1 -0.006477925 -0.000372952 -0.000264923 14 6 0.001341332 0.004849782 -0.000188102 15 1 0.000531885 0.001160368 0.000409628 16 1 0.000015188 0.000105175 -0.000349274 ------------------------------------------------------------------- Cartesian Forces: Max 0.011490977 RMS 0.003286308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008189245 RMS 0.002498494 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 DE= -1.61D-02 DEPred=-4.20D-02 R= 3.83D-01 Trust test= 3.83D-01 RLast= 4.49D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00401 0.00642 0.00655 Eigenvalues --- 0.00656 0.01666 0.03198 0.03201 0.03725 Eigenvalues --- 0.03762 0.05219 0.05242 0.09563 0.09930 Eigenvalues --- 0.12917 0.13146 0.14715 0.16000 0.16000 Eigenvalues --- 0.16019 0.16029 0.17010 0.21161 0.21991 Eigenvalues --- 0.22584 0.26749 0.28068 0.31460 0.35009 Eigenvalues --- 0.35162 0.35283 0.35385 0.35431 0.36210 Eigenvalues --- 0.36367 0.36668 0.36774 0.36803 0.49487 Eigenvalues --- 0.62910 0.73535 RFO step: Lambda=-1.19657978D-03 EMin= 2.30002855D-03 Quartic linear search produced a step of -0.11535. Iteration 1 RMS(Cart)= 0.03744090 RMS(Int)= 0.00048363 Iteration 2 RMS(Cart)= 0.00070144 RMS(Int)= 0.00005401 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00005401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02749 0.00020 -0.00158 0.00241 0.00083 2.02833 R2 2.02834 -0.00084 -0.00008 -0.00182 -0.00189 2.02645 R3 2.49690 -0.00447 0.01847 -0.02339 -0.00491 2.49199 R4 2.02445 0.00470 0.00201 0.00946 0.01147 2.03592 R5 2.86377 -0.00129 0.00822 -0.01319 -0.00497 2.85881 R6 2.05326 0.00024 -0.00021 0.00082 0.00061 2.05387 R7 2.05328 0.00024 -0.00040 0.00103 0.00063 2.05391 R8 2.89781 -0.00149 0.00291 -0.00780 -0.00489 2.89292 R9 2.05462 -0.00032 -0.00069 0.00002 -0.00067 2.05395 R10 2.05421 -0.00041 -0.00042 -0.00049 -0.00091 2.05330 R11 2.87445 -0.00573 -0.00017 -0.01558 -0.01575 2.85869 R12 2.03390 0.00067 0.00011 0.00146 0.00157 2.03547 R13 2.48401 0.00417 0.00013 0.00552 0.00566 2.48967 R14 2.02524 0.00122 0.00011 0.00277 0.00288 2.02812 R15 2.02838 -0.00009 0.00003 -0.00023 -0.00020 2.02818 A1 2.03495 -0.00153 0.00368 -0.01319 -0.00973 2.02521 A2 2.11562 0.00543 0.00023 0.02910 0.02911 2.14474 A3 2.13259 -0.00390 -0.00391 -0.01565 -0.01978 2.11281 A4 2.02837 0.00722 0.02905 0.00457 0.03362 2.06199 A5 2.23080 -0.00256 -0.01536 0.00651 -0.00885 2.22195 A6 2.02401 -0.00466 -0.01369 -0.01108 -0.02478 1.99923 A7 1.88734 -0.00078 -0.00132 0.00405 0.00272 1.89006 A8 1.88899 -0.00102 -0.00128 0.00293 0.00163 1.89062 A9 1.98233 0.00563 0.00754 0.01102 0.01853 2.00086 A10 1.84204 0.00244 0.00800 0.00644 0.01436 1.85640 A11 1.92950 -0.00338 -0.00626 -0.01348 -0.01980 1.90971 A12 1.92767 -0.00304 -0.00626 -0.01072 -0.01704 1.91064 A13 1.91123 0.00029 -0.00078 -0.00166 -0.00243 1.90879 A14 1.91736 -0.00037 -0.00245 -0.00504 -0.00745 1.90991 A15 2.01636 -0.00393 -0.00370 -0.01387 -0.01758 1.99878 A16 1.85156 0.00032 0.00361 0.00637 0.00992 1.86148 A17 1.87907 0.00185 0.00247 0.00693 0.00934 1.88841 A18 1.88085 0.00222 0.00142 0.00926 0.01063 1.89148 A19 2.02629 -0.00492 -0.01474 -0.01166 -0.02640 1.99989 A20 2.22736 -0.00326 -0.00285 -0.00968 -0.01254 2.21482 A21 2.02953 0.00819 0.01759 0.02134 0.03894 2.06847 A22 2.14385 0.00046 -0.00144 0.00408 0.00264 2.14650 A23 2.11435 -0.00014 0.00112 -0.00206 -0.00094 2.11341 A24 2.02498 -0.00032 0.00032 -0.00202 -0.00170 2.02328 D1 -3.13515 -0.00029 -0.00082 -0.02926 -0.03013 3.11790 D2 0.00500 -0.00026 -0.00077 -0.02344 -0.02416 -0.01916 D3 -0.00167 0.00012 0.00036 0.01039 0.01070 0.00903 D4 3.13848 0.00016 0.00041 0.01621 0.01666 -3.12804 D5 -2.14253 0.00099 0.00358 0.00674 0.01034 -2.13218 D6 2.15317 -0.00095 -0.00444 -0.00430 -0.00869 2.14448 D7 0.00589 -0.00011 -0.00045 -0.00014 -0.00056 0.00533 D8 0.99763 0.00103 0.00366 0.01255 0.01617 1.01379 D9 -0.98986 -0.00091 -0.00436 0.00152 -0.00287 -0.99273 D10 -3.13714 -0.00007 -0.00038 0.00567 0.00526 -3.13188 D11 -1.02600 -0.00014 -0.00216 0.02350 0.02137 -1.00463 D12 1.00091 0.00020 0.00035 0.02735 0.02768 1.02859 D13 3.13263 0.00000 -0.00220 0.02555 0.02336 -3.12720 D14 1.09911 0.00033 -0.00346 0.02656 0.02310 1.12221 D15 3.12602 0.00067 -0.00096 0.03041 0.02942 -3.12775 D16 -1.02544 0.00047 -0.00351 0.02861 0.02509 -1.00035 D17 3.13128 -0.00055 -0.00091 0.01986 0.01898 -3.13292 D18 -1.12500 -0.00021 0.00160 0.02370 0.02530 -1.09969 D19 1.00672 -0.00041 -0.00095 0.02191 0.02097 1.02770 D20 -3.12891 0.00018 0.00149 -0.00371 -0.00221 -3.13112 D21 0.01475 0.00018 0.00129 -0.00328 -0.00199 0.01276 D22 1.01256 0.00107 0.00316 0.00261 0.00582 1.01838 D23 -2.12696 0.00107 0.00296 0.00305 0.00604 -2.12092 D24 -0.97781 -0.00130 -0.00310 -0.01274 -0.01588 -0.99370 D25 2.16585 -0.00130 -0.00330 -0.01230 -0.01566 2.15019 D26 -0.01082 0.00033 0.00304 0.00278 0.00580 -0.00502 D27 3.13199 0.00030 0.00264 0.00256 0.00519 3.13718 D28 3.13285 0.00034 0.00284 0.00324 0.00610 3.13895 D29 -0.00752 0.00030 0.00245 0.00303 0.00549 -0.00203 Item Value Threshold Converged? Maximum Force 0.008189 0.000450 NO RMS Force 0.002498 0.000300 NO Maximum Displacement 0.122031 0.001800 NO RMS Displacement 0.037636 0.001200 NO Predicted change in Energy=-9.753847D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.118830 -0.229708 -0.139219 2 1 0 -3.270656 -1.292073 -0.119230 3 1 0 -4.000303 0.369621 -0.256451 4 6 0 -1.924700 0.324468 -0.062265 5 1 0 -1.858830 1.398666 -0.111927 6 6 0 -0.594494 -0.380581 0.086292 7 1 0 -0.112391 -0.012897 0.988319 8 1 0 0.042880 -0.086090 -0.743370 9 6 0 -0.684446 -1.907727 0.143623 10 1 0 -1.329186 -2.200082 0.968366 11 1 0 -1.153707 -2.276498 -0.764350 12 6 0 0.645278 -2.609117 0.311889 13 1 0 0.584249 -3.684085 0.342162 14 6 0 1.829699 -2.043020 0.423333 15 1 0 1.973599 -0.979726 0.400229 16 1 0 2.717375 -2.634154 0.543708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073345 0.000000 3 H 1.072349 1.820012 0.000000 4 C 1.318704 2.104292 2.085156 0.000000 5 H 2.059113 3.038648 2.380279 1.077361 0.000000 6 C 2.538876 2.834589 3.504256 1.512815 2.191702 7 H 3.218233 3.582958 4.100199 2.121792 2.500620 8 H 3.222117 3.580986 4.097815 2.122223 2.493937 9 C 2.970181 2.671441 4.042435 2.561896 3.518056 10 H 2.883045 2.403467 3.903642 2.791091 3.794542 11 H 2.905486 2.422136 3.919569 2.802209 3.798643 12 C 4.475891 4.153915 5.547731 3.917997 4.744734 13 H 5.086969 4.560142 6.148901 4.746249 5.657666 14 C 5.300237 5.183813 6.346012 4.465010 5.073160 15 H 5.175555 5.279167 6.159503 4.136612 4.539446 16 H 6.348940 6.172291 7.402034 5.538005 6.134749 6 7 8 9 10 6 C 0.000000 7 H 1.086861 0.000000 8 H 1.086881 1.740175 0.000000 9 C 1.530866 2.152008 2.152701 0.000000 10 H 2.151374 2.502952 3.046567 1.086905 0.000000 11 H 2.151932 3.046322 2.496027 1.086560 1.743254 12 C 2.560137 2.787827 2.800379 1.512756 2.120561 13 H 3.516823 3.792156 3.796976 2.191907 2.501125 14 C 2.958718 2.865715 2.895426 2.533272 3.209405 15 H 2.655680 2.373176 2.415384 2.827055 3.566572 16 H 4.031910 3.882814 3.911793 3.501450 4.091870 11 12 13 14 15 11 H 0.000000 12 C 2.122563 0.000000 13 H 2.495227 1.077124 0.000000 14 C 3.219598 1.317474 2.061753 0.000000 15 H 3.580210 2.104081 3.040924 1.073236 0.000000 16 H 4.101732 2.085174 2.386042 1.073265 1.819594 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.611513 0.468300 -0.017354 2 1 0 -2.204879 1.461596 -0.008313 3 1 0 -3.681522 0.397664 -0.012406 4 6 0 -1.858233 -0.613928 0.000913 5 1 0 -2.347679 -1.573624 0.012416 6 6 0 -0.346871 -0.679018 0.013404 7 1 0 -0.022970 -1.252535 -0.851139 8 1 0 -0.036358 -1.243193 0.888960 9 6 0 0.350717 0.683669 0.010611 10 1 0 0.032292 1.249788 -0.860869 11 1 0 0.037747 1.251725 0.882376 12 6 0 1.861913 0.615383 0.003307 13 1 0 2.353844 1.573575 0.011591 14 6 0 2.604518 -0.472721 -0.014168 15 1 0 2.190290 -1.462774 -0.020931 16 1 0 3.676054 -0.412334 -0.021967 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3564390 1.6821430 1.4916703 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3449579099 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) = -231.688983139 A.U. after 12 cycles Convg = 0.5471D-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 0.003635882 -0.000818546 -0.002286526 2 1 -0.000139612 0.000624825 0.001145729 3 1 -0.000710703 0.000369111 0.000714936 4 6 -0.004066880 0.000613383 -0.000428079 5 1 0.001116191 -0.000351750 0.000615476 6 6 -0.000384280 0.002332817 0.000036555 7 1 -0.000436294 -0.000305074 0.000296154 8 1 -0.000246723 -0.000442227 -0.000295830 9 6 0.000293560 -0.002037475 0.000384276 10 1 -0.000064244 0.000229947 -0.000060492 11 1 -0.000092735 0.000200860 -0.000146796 12 6 0.002457510 0.000028860 0.000195599 13 1 -0.000723423 0.000340740 0.000013971 14 6 -0.000637084 -0.000097430 -0.000205203 15 1 -0.000126502 -0.000641038 0.000106466 16 1 0.000125337 -0.000047001 -0.000086235 ------------------------------------------------------------------- Cartesian Forces: Max 0.004066880 RMS 0.001111511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002571279 RMS 0.000662584 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 Update second derivatives using D2CorX and points 3 2 4 5 DE= -9.23D-04 DEPred=-9.75D-04 R= 9.47D-01 SS= 1.41D+00 RLast= 1.27D-01 DXNew= 4.2426D-01 3.8249D-01 Trust test= 9.47D-01 RLast= 1.27D-01 DXMaxT set to 3.82D-01 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00234 0.00408 0.00640 0.00655 Eigenvalues --- 0.00724 0.01707 0.03198 0.03201 0.03700 Eigenvalues --- 0.03844 0.05264 0.05353 0.09560 0.09674 Eigenvalues --- 0.13002 0.13036 0.14116 0.15466 0.16000 Eigenvalues --- 0.16000 0.16020 0.16227 0.21161 0.21993 Eigenvalues --- 0.23879 0.26387 0.28628 0.32161 0.34938 Eigenvalues --- 0.35224 0.35284 0.35389 0.35430 0.36216 Eigenvalues --- 0.36390 0.36696 0.36803 0.37206 0.49649 Eigenvalues --- 0.63254 0.71422 RFO step: Lambda=-5.49675971D-04 EMin= 2.29972259D-03 Quartic linear search produced a step of 0.00303. Iteration 1 RMS(Cart)= 0.02269475 RMS(Int)= 0.00211749 Iteration 2 RMS(Cart)= 0.00164999 RMS(Int)= 0.00137066 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00137066 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00137066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02833 -0.00058 0.00000 -0.00090 -0.00090 2.02743 R2 2.02645 0.00071 -0.00001 0.00135 0.00134 2.02778 R3 2.49199 -0.00257 -0.00001 -0.00581 -0.00582 2.48616 R4 2.03592 -0.00031 0.00003 0.00268 0.00272 2.03863 R5 2.85881 0.00037 -0.00002 -0.00141 -0.00143 2.85738 R6 2.05387 -0.00005 0.00000 0.00008 0.00008 2.05395 R7 2.05391 -0.00004 0.00000 0.00014 0.00014 2.05405 R8 2.89292 0.00195 -0.00001 0.00492 0.00490 2.89782 R9 2.05395 -0.00007 0.00000 -0.00030 -0.00030 2.05365 R10 2.05330 0.00009 0.00000 0.00006 0.00006 2.05336 R11 2.85869 0.00116 -0.00005 -0.00155 -0.00159 2.85710 R12 2.03547 -0.00030 0.00000 -0.00032 -0.00031 2.03516 R13 2.48967 -0.00093 0.00002 0.00033 0.00035 2.49002 R14 2.02812 -0.00065 0.00001 -0.00081 -0.00080 2.02732 R15 2.02818 0.00012 0.00000 0.00025 0.00025 2.02843 A1 2.02521 -0.00014 -0.00003 -0.00284 -0.00942 2.01579 A2 2.14474 0.00013 0.00009 0.01206 0.00570 2.15043 A3 2.11281 0.00005 -0.00006 -0.00342 -0.00993 2.10287 A4 2.06199 0.00158 0.00010 0.01838 0.01823 2.08023 A5 2.22195 -0.00076 -0.00003 -0.00559 -0.00586 2.21609 A6 1.99923 -0.00083 -0.00008 -0.01264 -0.01295 1.98628 A7 1.89006 -0.00023 0.00001 0.00082 0.00084 1.89090 A8 1.89062 -0.00023 0.00000 -0.00037 -0.00035 1.89027 A9 2.00086 0.00089 0.00006 0.00712 0.00719 2.00805 A10 1.85640 0.00048 0.00004 0.00928 0.00929 1.86569 A11 1.90971 -0.00042 -0.00006 -0.00797 -0.00804 1.90167 A12 1.91064 -0.00050 -0.00005 -0.00840 -0.00846 1.90218 A13 1.90879 -0.00063 -0.00001 -0.00352 -0.00354 1.90525 A14 1.90991 -0.00060 -0.00002 -0.00626 -0.00629 1.90362 A15 1.99878 0.00161 -0.00005 0.00215 0.00209 2.00088 A16 1.86148 0.00026 0.00003 0.00192 0.00193 1.86341 A17 1.88841 -0.00025 0.00003 0.00436 0.00439 1.89280 A18 1.89148 -0.00046 0.00003 0.00153 0.00156 1.89304 A19 1.99989 -0.00131 -0.00008 -0.01441 -0.01449 1.98540 A20 2.21482 0.00113 -0.00004 0.00111 0.00107 2.21589 A21 2.06847 0.00018 0.00012 0.01331 0.01342 2.08189 A22 2.14650 -0.00006 0.00001 0.00057 0.00058 2.14708 A23 2.11341 0.00006 0.00000 -0.00004 -0.00004 2.11337 A24 2.02328 0.00000 -0.00001 -0.00054 -0.00054 2.02274 D1 3.11790 0.00110 -0.00009 0.15161 0.15123 -3.01405 D2 -0.01916 0.00090 -0.00007 0.10832 0.10756 0.08840 D3 0.00903 -0.00059 0.00003 -0.06999 -0.06927 -0.06024 D4 -3.12804 -0.00080 0.00005 -0.11327 -0.11293 3.04221 D5 -2.13218 0.00022 0.00003 0.01796 0.01785 -2.11433 D6 2.14448 -0.00010 -0.00003 0.00684 0.00667 2.15115 D7 0.00533 0.00011 0.00000 0.01312 0.01298 0.01831 D8 1.01379 0.00001 0.00005 -0.02407 -0.02388 0.98991 D9 -0.99273 -0.00031 -0.00001 -0.03519 -0.03506 -1.02779 D10 -3.13188 -0.00009 0.00002 -0.02891 -0.02875 3.12256 D11 -1.00463 0.00014 0.00006 -0.01583 -0.01577 -1.02040 D12 1.02859 -0.00025 0.00008 -0.01908 -0.01899 1.00960 D13 -3.12720 -0.00018 0.00007 -0.02033 -0.02026 3.13573 D14 1.12221 0.00015 0.00007 -0.01583 -0.01578 1.10643 D15 -3.12775 -0.00024 0.00009 -0.01908 -0.01900 3.13644 D16 -1.00035 -0.00017 0.00008 -0.02033 -0.02027 -1.02062 D17 -3.13292 0.00020 0.00006 -0.01395 -0.01389 3.13637 D18 -1.09969 -0.00019 0.00008 -0.01721 -0.01711 -1.11681 D19 1.02770 -0.00012 0.00006 -0.01846 -0.01838 1.00932 D20 -3.13112 0.00002 -0.00001 -0.00449 -0.00450 -3.13562 D21 0.01276 -0.00003 -0.00001 -0.00695 -0.00695 0.00582 D22 1.01838 -0.00007 0.00002 -0.00465 -0.00464 1.01374 D23 -2.12092 -0.00012 0.00002 -0.00711 -0.00708 -2.12801 D24 -0.99370 -0.00001 -0.00005 -0.00998 -0.01004 -1.00374 D25 2.15019 -0.00005 -0.00005 -0.01244 -0.01248 2.13770 D26 -0.00502 0.00010 0.00002 0.00531 0.00534 0.00032 D27 3.13718 0.00011 0.00002 0.00535 0.00537 -3.14063 D28 3.13895 0.00006 0.00002 0.00279 0.00280 -3.14143 D29 -0.00203 0.00006 0.00002 0.00283 0.00284 0.00081 Item Value Threshold Converged? Maximum Force 0.002571 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.100465 0.001800 NO RMS Displacement 0.022640 0.001200 NO Predicted change in Energy=-2.869744D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.112780 -0.233617 -0.189166 2 1 0 -3.278636 -1.286417 -0.066066 3 1 0 -3.997681 0.372267 -0.225321 4 6 0 -1.925079 0.324518 -0.095826 5 1 0 -1.846542 1.400324 -0.112549 6 6 0 -0.600205 -0.381402 0.085037 7 1 0 -0.142260 -0.019583 1.001955 8 1 0 0.055660 -0.090937 -0.731630 9 6 0 -0.681896 -1.911727 0.139179 10 1 0 -1.332923 -2.205457 0.958266 11 1 0 -1.144294 -2.275102 -0.774510 12 6 0 0.648784 -2.608314 0.312200 13 1 0 0.575513 -3.682349 0.342547 14 6 0 1.832207 -2.039643 0.423325 15 1 0 1.974319 -0.976517 0.401163 16 1 0 2.721352 -2.629048 0.542504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072870 0.000000 3 H 1.073058 1.814833 0.000000 4 C 1.315622 2.104309 2.077193 0.000000 5 H 2.068572 3.044936 2.386843 1.078798 0.000000 6 C 2.531809 2.831232 3.493878 1.512060 2.183333 7 H 3.207579 3.547166 4.064975 2.121785 2.482505 8 H 3.217706 3.604120 4.111019 2.121361 2.495094 9 C 2.972047 2.678843 4.042762 2.569344 3.519866 10 H 2.893552 2.383210 3.891847 2.804021 3.796328 11 H 2.895725 2.456584 3.930902 2.797903 3.800014 12 C 4.476597 4.161146 5.546390 3.923362 4.740913 13 H 5.077399 4.556525 6.138118 4.743429 5.648631 14 C 5.299978 5.189179 6.342369 4.469449 5.064951 15 H 5.174839 5.282791 6.154388 4.140651 4.529046 16 H 6.349057 6.178420 7.398842 5.542593 6.126222 6 7 8 9 10 6 C 0.000000 7 H 1.086906 0.000000 8 H 1.086956 1.746304 0.000000 9 C 1.533461 2.148441 2.148854 0.000000 10 H 2.150949 2.489504 3.042221 1.086746 0.000000 11 H 2.149641 3.040932 2.492450 1.086592 1.744404 12 C 2.563341 2.793393 2.789009 1.511912 2.122937 13 H 3.513528 3.790234 3.784488 2.181178 2.490471 14 C 2.963247 2.883397 2.878801 2.533341 3.214297 15 H 2.661254 2.399288 2.397650 2.828203 3.571905 16 H 4.036575 3.901369 3.895041 3.501331 4.097491 11 12 13 14 15 11 H 0.000000 12 C 2.122994 0.000000 13 H 2.487146 1.076959 0.000000 14 C 3.217112 1.317659 2.069853 0.000000 15 H 3.576909 2.104215 3.046575 1.072811 0.000000 16 H 4.099150 2.085427 2.398761 1.073397 1.819037 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.609954 0.468091 0.010273 2 1 0 -2.209186 1.459036 -0.081720 3 1 0 -3.677170 0.392012 -0.071664 4 6 0 -1.861992 -0.614221 0.014076 5 1 0 -2.337364 -1.582346 -0.009619 6 6 0 -0.351231 -0.675656 0.001770 7 1 0 -0.038679 -1.230950 -0.878755 8 1 0 -0.025729 -1.246756 0.867430 9 6 0 0.354097 0.685950 0.008386 10 1 0 0.034653 1.257396 -0.859036 11 1 0 0.038868 1.244793 0.885317 12 6 0 1.864273 0.613630 0.004049 13 1 0 2.344782 1.577393 0.014665 14 6 0 2.605246 -0.475849 -0.010733 15 1 0 2.190145 -1.465035 -0.021941 16 1 0 3.677040 -0.417213 -0.011606 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3541472 1.6809785 1.4908816 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3431103942 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) = -231.687991916 A.U. after 10 cycles Convg = 0.5026D-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 -0.003225736 0.002161110 0.014305778 2 1 0.001414063 -0.000688571 -0.006195988 3 1 -0.000743275 -0.000162566 -0.005289960 4 6 0.002025197 0.000570622 0.001204952 5 1 -0.000873566 -0.001536270 -0.002611907 6 6 0.001604638 -0.000156225 -0.001321854 7 1 -0.000059011 0.000782835 -0.000390536 8 1 0.000307891 0.000296994 0.000488055 9 6 -0.001560868 0.001006315 -0.000477847 10 1 0.000111812 -0.000465329 -0.000008946 11 1 -0.000103566 -0.000463241 0.000061531 12 6 0.000840192 0.000465520 0.000150956 13 1 0.001360268 0.000124275 0.000147791 14 6 -0.000818875 -0.001532440 -0.000069044 15 1 -0.000310245 -0.000356211 -0.000041560 16 1 0.000031081 -0.000046816 0.000048579 ------------------------------------------------------------------- Cartesian Forces: Max 0.014305778 RMS 0.002584977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006180718 RMS 0.001423327 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 6 5 DE= 9.91D-04 DEPred=-2.87D-04 R=-3.45D+00 Trust test=-3.45D+00 RLast= 2.45D-01 DXMaxT set to 1.91D-01 ITU= -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00427 0.00638 0.00654 Eigenvalues --- 0.01723 0.03193 0.03198 0.03680 0.03828 Eigenvalues --- 0.05030 0.05277 0.05388 0.09555 0.09675 Eigenvalues --- 0.12402 0.13052 0.13094 0.15229 0.16000 Eigenvalues --- 0.16002 0.16021 0.16350 0.20760 0.21997 Eigenvalues --- 0.23686 0.26222 0.28210 0.31904 0.34941 Eigenvalues --- 0.35226 0.35283 0.35395 0.35430 0.36212 Eigenvalues --- 0.36384 0.36695 0.36803 0.36954 0.49200 Eigenvalues --- 0.63160 0.69606 RFO step: Lambda=-1.20907574D-04 EMin= 2.27555353D-03 Quartic linear search produced a step of -0.82204. Iteration 1 RMS(Cart)= 0.03853421 RMS(Int)= 0.00180984 Iteration 2 RMS(Cart)= 0.00188466 RMS(Int)= 0.00012249 Iteration 3 RMS(Cart)= 0.00000550 RMS(Int)= 0.00012239 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02743 -0.00025 0.00074 -0.00164 -0.00090 2.02653 R2 2.02778 0.00070 -0.00110 0.00232 0.00122 2.02901 R3 2.48616 0.00155 0.00479 -0.00241 0.00237 2.48854 R4 2.03863 -0.00156 -0.00223 -0.00137 -0.00360 2.03503 R5 2.85738 0.00122 0.00117 0.00228 0.00346 2.86083 R6 2.05395 -0.00009 -0.00007 -0.00019 -0.00026 2.05369 R7 2.05405 -0.00010 -0.00012 -0.00017 -0.00029 2.05376 R8 2.89782 0.00128 -0.00403 0.00800 0.00397 2.90179 R9 2.05365 0.00005 0.00025 -0.00019 0.00006 2.05371 R10 2.05336 0.00015 -0.00005 0.00035 0.00030 2.05366 R11 2.85710 0.00162 0.00131 0.00435 0.00566 2.86276 R12 2.03516 -0.00021 0.00026 -0.00092 -0.00066 2.03449 R13 2.49002 -0.00183 -0.00029 -0.00196 -0.00225 2.48777 R14 2.02732 -0.00039 0.00066 -0.00195 -0.00129 2.02603 R15 2.02843 0.00006 -0.00021 0.00036 0.00015 2.02858 A1 2.01579 0.00023 0.00775 -0.00112 0.00717 2.02296 A2 2.15043 -0.00075 -0.00468 0.00035 -0.00380 2.14664 A3 2.10287 0.00202 0.00817 0.00202 0.01072 2.11359 A4 2.08023 -0.00136 -0.01499 0.01203 -0.00310 2.07713 A5 2.21609 0.00066 0.00481 -0.00480 -0.00013 2.21596 A6 1.98628 0.00075 0.01065 -0.00675 0.00375 1.99003 A7 1.89090 -0.00018 -0.00069 -0.00097 -0.00167 1.88923 A8 1.89027 0.00047 0.00029 -0.00066 -0.00038 1.88989 A9 2.00805 -0.00116 -0.00591 0.00219 -0.00373 2.00432 A10 1.86569 -0.00052 -0.00764 0.00583 -0.00180 1.86390 A11 1.90167 0.00098 0.00661 -0.00208 0.00453 1.90620 A12 1.90218 0.00043 0.00695 -0.00389 0.00306 1.90524 A13 1.90525 0.00006 0.00291 -0.00277 0.00015 1.90540 A14 1.90362 0.00007 0.00517 -0.00419 0.00098 1.90460 A15 2.00088 0.00093 -0.00172 0.00815 0.00642 2.00730 A16 1.86341 -0.00006 -0.00159 -0.00090 -0.00247 1.86094 A17 1.89280 -0.00059 -0.00361 0.00121 -0.00241 1.89040 A18 1.89304 -0.00047 -0.00128 -0.00203 -0.00332 1.88971 A19 1.98540 0.00095 0.01191 -0.00805 0.00386 1.98926 A20 2.21589 0.00086 -0.00088 0.00541 0.00453 2.22043 A21 2.08189 -0.00181 -0.01103 0.00264 -0.00840 2.07350 A22 2.14708 -0.00034 -0.00048 -0.00086 -0.00134 2.14574 A23 2.11337 0.00015 0.00003 0.00062 0.00065 2.11402 A24 2.02274 0.00019 0.00045 0.00025 0.00069 2.02343 D1 -3.01405 -0.00618 -0.12432 -0.00032 -0.12475 -3.13881 D2 0.08840 -0.00459 -0.08842 0.01560 -0.07271 0.01569 D3 -0.06024 0.00375 0.05694 0.00781 0.06464 0.00440 D4 3.04221 0.00534 0.09284 0.02373 0.11667 -3.12430 D5 -2.11433 -0.00101 -0.01468 -0.01648 -0.03108 -2.14541 D6 2.15115 -0.00055 -0.00548 -0.02248 -0.02789 2.12326 D7 0.01831 -0.00067 -0.01067 -0.01843 -0.02902 -0.01071 D8 0.98991 0.00047 0.01963 -0.00093 0.01862 1.00853 D9 -1.02779 0.00093 0.02882 -0.00693 0.02181 -1.00598 D10 3.12256 0.00081 0.02363 -0.00288 0.02067 -3.13995 D11 -1.02040 0.00010 0.01296 -0.02650 -0.01353 -1.03394 D12 1.00960 0.00010 0.01561 -0.03147 -0.01586 0.99374 D13 3.13573 0.00018 0.01666 -0.03164 -0.01498 3.12074 D14 1.10643 -0.00019 0.01297 -0.02784 -0.01486 1.09157 D15 3.13644 -0.00019 0.01562 -0.03281 -0.01719 3.11925 D16 -1.02062 -0.00011 0.01666 -0.03298 -0.01631 -1.03693 D17 3.13637 -0.00004 0.01142 -0.02419 -0.01278 3.12360 D18 -1.11681 -0.00003 0.01407 -0.02916 -0.01511 -1.13191 D19 1.00932 0.00004 0.01511 -0.02933 -0.01423 0.99509 D20 -3.13562 -0.00005 0.00370 -0.00454 -0.00084 -3.13646 D21 0.00582 -0.00004 0.00571 -0.00713 -0.00142 0.00439 D22 1.01374 -0.00031 0.00381 -0.00743 -0.00361 1.01013 D23 -2.12801 -0.00031 0.00582 -0.01002 -0.00419 -2.13220 D24 -1.00374 0.00032 0.00825 -0.00594 0.00232 -1.00142 D25 2.13770 0.00033 0.01026 -0.00852 0.00173 2.13944 D26 0.00032 -0.00002 -0.00439 0.00428 -0.00011 0.00021 D27 -3.14063 -0.00004 -0.00442 0.00432 -0.00011 -3.14074 D28 -3.14143 -0.00001 -0.00230 0.00157 -0.00072 3.14103 D29 0.00081 -0.00003 -0.00233 0.00160 -0.00072 0.00008 Item Value Threshold Converged? Maximum Force 0.006181 0.000450 NO RMS Force 0.001423 0.000300 NO Maximum Displacement 0.157290 0.001800 NO RMS Displacement 0.038562 0.001200 NO Predicted change in Energy=-1.095332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.116908 -0.234822 -0.173454 2 1 0 -3.262448 -1.296745 -0.139350 3 1 0 -4.003175 0.356043 -0.308556 4 6 0 -1.933025 0.330712 -0.060493 5 1 0 -1.861111 1.404426 -0.101247 6 6 0 -0.602168 -0.369949 0.111989 7 1 0 -0.139123 -0.001207 1.023406 8 1 0 0.046025 -0.077741 -0.709963 9 6 0 -0.682692 -1.902295 0.170191 10 1 0 -1.316181 -2.195000 1.003315 11 1 0 -1.166426 -2.267943 -0.731658 12 6 0 0.649695 -2.608639 0.314273 13 1 0 0.574365 -3.682067 0.348352 14 6 0 1.840469 -2.053424 0.397265 15 1 0 1.992232 -0.992447 0.369824 16 1 0 2.726010 -2.651907 0.497215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072392 0.000000 3 H 1.073705 1.819070 0.000000 4 C 1.316878 2.102902 2.085113 0.000000 5 H 2.066246 3.043275 2.393850 1.076891 0.000000 6 C 2.534493 2.828288 3.502966 1.513888 2.186050 7 H 3.217803 3.575693 4.102761 2.122050 2.491163 8 H 3.211956 3.571773 4.092104 2.122566 2.490888 9 C 2.970516 2.667892 4.044119 2.569605 3.520902 10 H 2.910275 2.429095 3.930491 2.809165 3.804323 11 H 2.872204 2.384819 3.887346 2.791262 3.790290 12 C 4.478860 4.151109 5.552158 3.930735 4.751999 13 H 5.077527 4.544089 6.139359 4.749374 5.657393 14 C 5.311179 5.186548 6.360180 4.486971 5.089886 15 H 5.193502 5.288055 6.182518 4.164561 4.562364 16 H 6.358600 6.172788 7.414780 5.560006 6.152534 6 7 8 9 10 6 C 0.000000 7 H 1.086768 0.000000 8 H 1.086805 1.744909 0.000000 9 C 1.535563 2.153504 2.152835 0.000000 10 H 2.152926 2.489699 3.045278 1.086775 0.000000 11 H 2.152326 3.045275 2.503497 1.086752 1.742951 12 C 2.572900 2.814926 2.796234 1.514905 2.123805 13 H 3.522814 3.809658 3.793461 2.186212 2.492892 14 C 2.980259 2.919320 2.889517 2.537862 3.217419 15 H 2.680465 2.439754 2.406315 2.832471 3.576737 16 H 4.053702 3.938537 3.907164 3.505440 4.099294 11 12 13 14 15 11 H 0.000000 12 C 2.123286 0.000000 13 H 2.489281 1.076607 0.000000 14 C 3.218991 1.316470 2.063466 0.000000 15 H 3.580123 2.101801 3.040537 1.072127 0.000000 16 H 4.099831 2.084807 2.390181 1.073478 1.818919 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.610559 -0.474114 -0.015129 2 1 0 -2.196866 -1.463487 -0.010227 3 1 0 -3.682346 -0.413900 -0.037271 4 6 0 -1.868397 0.613563 0.002769 5 1 0 -2.351858 1.575824 -0.000952 6 6 0 -0.356173 0.683720 0.013437 7 1 0 -0.047976 1.249406 0.888696 8 1 0 -0.035043 1.251007 -0.856164 9 6 0 0.352754 -0.678398 0.016594 10 1 0 0.045669 -1.238521 0.895822 11 1 0 0.026279 -1.251723 -0.846971 12 6 0 1.866132 -0.612797 -0.001359 13 1 0 2.345810 -1.576637 -0.003923 14 6 0 2.616212 0.469009 -0.014362 15 1 0 2.209040 1.460808 -0.013297 16 1 0 3.687475 0.401329 -0.027409 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3600443 1.6735399 1.4850548 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0955745427 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) = -231.689038471 A.U. after 12 cycles Convg = 0.5202D-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 -0.000097500 0.001075604 0.000109130 2 1 0.000222562 -0.000048986 -0.000249665 3 1 0.000073389 -0.000075172 0.000542319 4 6 -0.000052215 -0.000960164 -0.001137808 5 1 -0.000478994 -0.000136624 -0.000009771 6 6 0.000700604 -0.000488182 0.000895884 7 1 0.000465700 -0.000043498 -0.000149412 8 1 -0.000094113 0.000214592 0.000100987 9 6 -0.000297301 0.000228775 -0.000138594 10 1 -0.000007118 -0.000091183 0.000020595 11 1 0.000237869 -0.000159484 -0.000031451 12 6 -0.000565406 0.000463165 -0.000039168 13 1 0.000136049 -0.000146939 0.000070141 14 6 -0.000102754 -0.000210284 -0.000026223 15 1 -0.000091656 0.000372408 0.000026510 16 1 -0.000049117 0.000005971 0.000016526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137808 RMS 0.000380286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001167970 RMS 0.000316478 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 Update second derivatives using D2CorX and points 3 2 4 6 5 7 DE= -5.53D-05 DEPred=-1.10D-04 R= 5.05D-01 SS= 1.41D+00 RLast= 1.19D-01 DXNew= 3.2163D-01 3.5800D-01 Trust test= 5.05D-01 RLast= 1.19D-01 DXMaxT set to 3.22D-01 ITU= 1 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00256 0.00457 0.00628 0.00817 Eigenvalues --- 0.01720 0.03174 0.03200 0.03688 0.03804 Eigenvalues --- 0.05075 0.05249 0.05438 0.09412 0.09787 Eigenvalues --- 0.12593 0.13075 0.13215 0.15119 0.16000 Eigenvalues --- 0.16007 0.16087 0.16529 0.21418 0.22016 Eigenvalues --- 0.24523 0.26423 0.28128 0.32525 0.34950 Eigenvalues --- 0.35208 0.35287 0.35387 0.35438 0.36218 Eigenvalues --- 0.36390 0.36696 0.36803 0.37132 0.48606 Eigenvalues --- 0.62925 0.66191 RFO step: Lambda=-6.00590568D-05 EMin= 2.29316960D-03 Quartic linear search produced a step of -0.33076. Iteration 1 RMS(Cart)= 0.02132475 RMS(Int)= 0.00026942 Iteration 2 RMS(Cart)= 0.00034778 RMS(Int)= 0.00004276 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00004276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02653 0.00001 0.00060 -0.00089 -0.00030 2.02623 R2 2.02901 -0.00017 -0.00085 0.00115 0.00030 2.02931 R3 2.48854 -0.00062 0.00114 -0.00293 -0.00179 2.48675 R4 2.03503 -0.00017 0.00029 -0.00064 -0.00034 2.03468 R5 2.86083 0.00031 -0.00067 0.00143 0.00076 2.86159 R6 2.05369 0.00006 0.00006 0.00002 0.00007 2.05377 R7 2.05376 -0.00007 0.00005 -0.00018 -0.00013 2.05363 R8 2.90179 -0.00043 -0.00294 0.00390 0.00096 2.90276 R9 2.05371 0.00004 0.00008 -0.00005 0.00003 2.05374 R10 2.05366 -0.00003 -0.00012 0.00017 0.00005 2.05371 R11 2.86276 -0.00081 -0.00134 0.00045 -0.00090 2.86186 R12 2.03449 0.00014 0.00032 -0.00029 0.00003 2.03452 R13 2.48777 -0.00015 0.00063 -0.00112 -0.00049 2.48728 R14 2.02603 0.00035 0.00069 -0.00054 0.00015 2.02618 R15 2.02858 -0.00004 -0.00013 0.00015 0.00002 2.02860 A1 2.02296 0.00013 0.00075 -0.00125 -0.00047 2.02249 A2 2.14664 -0.00027 -0.00063 0.00046 -0.00013 2.14651 A3 2.11359 0.00014 -0.00026 0.00080 0.00058 2.11417 A4 2.07713 -0.00080 -0.00501 0.00557 0.00037 2.07750 A5 2.21596 0.00065 0.00198 -0.00126 0.00052 2.21648 A6 1.99003 0.00016 0.00304 -0.00395 -0.00110 1.98893 A7 1.88923 0.00028 0.00027 0.00110 0.00137 1.89060 A8 1.88989 -0.00003 0.00024 -0.00067 -0.00042 1.88947 A9 2.00432 -0.00029 -0.00114 0.00134 0.00019 2.00451 A10 1.86390 -0.00019 -0.00248 0.00258 0.00010 1.86400 A11 1.90620 -0.00002 0.00116 -0.00193 -0.00077 1.90542 A12 1.90524 0.00025 0.00178 -0.00224 -0.00046 1.90479 A13 1.90540 0.00039 0.00112 -0.00082 0.00031 1.90571 A14 1.90460 0.00046 0.00176 -0.00114 0.00061 1.90522 A15 2.00730 -0.00117 -0.00282 0.00100 -0.00182 2.00548 A16 1.86094 -0.00013 0.00018 0.00063 0.00082 1.86175 A17 1.89040 0.00024 -0.00066 0.00085 0.00019 1.89059 A18 1.88971 0.00026 0.00058 -0.00051 0.00007 1.88978 A19 1.98926 0.00049 0.00352 -0.00433 -0.00082 1.98844 A20 2.22043 -0.00068 -0.00185 0.00115 -0.00070 2.21972 A21 2.07350 0.00019 -0.00166 0.00319 0.00152 2.07502 A22 2.14574 -0.00017 0.00025 -0.00100 -0.00074 2.14499 A23 2.11402 0.00006 -0.00020 0.00053 0.00033 2.11435 A24 2.02343 0.00011 -0.00005 0.00046 0.00041 2.02384 D1 -3.13881 -0.00006 -0.00876 -0.00252 -0.01126 3.13312 D2 0.01569 -0.00041 -0.01153 -0.03938 -0.05093 -0.03524 D3 0.00440 -0.00028 0.00153 -0.00826 -0.00671 -0.00231 D4 -3.12430 -0.00063 -0.00124 -0.04512 -0.04637 3.11251 D5 -2.14541 0.00015 0.00438 0.01707 0.02143 -2.12398 D6 2.12326 0.00025 0.00702 0.01381 0.02081 2.14407 D7 -0.01071 0.00015 0.00531 0.01630 0.02160 0.01089 D8 1.00853 -0.00017 0.00174 -0.01828 -0.01653 0.99200 D9 -1.00598 -0.00008 0.00438 -0.02154 -0.01715 -1.02313 D10 -3.13995 -0.00018 0.00267 -0.01905 -0.01636 3.12687 D11 -1.03394 -0.00014 0.00969 0.00759 0.01729 -1.01665 D12 0.99374 0.00018 0.01153 0.00725 0.01878 1.01252 D13 3.12074 0.00006 0.01166 0.00641 0.01806 3.13881 D14 1.09157 0.00001 0.01013 0.00848 0.01862 1.11019 D15 3.11925 0.00033 0.01197 0.00814 0.02011 3.13936 D16 -1.03693 0.00021 0.01210 0.00730 0.01940 -1.01754 D17 3.12360 -0.00009 0.00882 0.00923 0.01805 -3.14153 D18 -1.13191 0.00023 0.01066 0.00889 0.01955 -1.11237 D19 0.99509 0.00011 0.01079 0.00805 0.01883 1.01392 D20 -3.13646 -0.00004 0.00176 -0.00306 -0.00130 -3.13776 D21 0.00439 0.00000 0.00277 -0.00322 -0.00046 0.00394 D22 1.01013 0.00006 0.00273 -0.00333 -0.00060 1.00953 D23 -2.13220 0.00011 0.00373 -0.00350 0.00024 -2.13196 D24 -1.00142 -0.00004 0.00255 -0.00425 -0.00170 -1.00312 D25 2.13944 0.00000 0.00356 -0.00441 -0.00086 2.13858 D26 0.00021 0.00002 -0.00173 0.00287 0.00114 0.00135 D27 -3.14074 -0.00004 -0.00174 0.00179 0.00005 -3.14069 D28 3.14103 0.00006 -0.00069 0.00270 0.00202 -3.14014 D29 0.00008 0.00000 -0.00070 0.00162 0.00092 0.00101 Item Value Threshold Converged? Maximum Force 0.001168 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.111683 0.001800 NO RMS Displacement 0.021332 0.001200 NO Predicted change in Energy=-4.731318D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.117977 -0.232577 -0.157836 2 1 0 -3.262779 -1.294916 -0.145442 3 1 0 -4.008307 0.360807 -0.249456 4 6 0 -1.931192 0.329741 -0.074083 5 1 0 -1.858787 1.403685 -0.100639 6 6 0 -0.599937 -0.372349 0.092961 7 1 0 -0.130765 -0.003548 1.001263 8 1 0 0.043897 -0.082453 -0.733130 9 6 0 -0.681619 -1.905039 0.153864 10 1 0 -1.325385 -2.195918 0.979740 11 1 0 -1.152856 -2.273469 -0.753483 12 6 0 0.649461 -2.608658 0.317109 13 1 0 0.574366 -3.682018 0.354195 14 6 0 1.837607 -2.050619 0.413598 15 1 0 1.986483 -0.989163 0.385757 16 1 0 2.723329 -2.646509 0.526690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072234 0.000000 3 H 1.073865 1.818805 0.000000 4 C 1.315931 2.101839 2.084736 0.000000 5 H 2.065474 3.042310 2.393778 1.076709 0.000000 6 C 2.534356 2.828196 3.503106 1.514290 2.185516 7 H 3.212382 3.576601 4.090523 2.123438 2.486072 8 H 3.217289 3.570651 4.104970 2.122552 2.495768 9 C 2.971553 2.669123 4.045192 2.570532 3.521100 10 H 2.891742 2.414815 3.904591 2.802945 3.795902 11 H 2.895123 2.403966 3.917531 2.800731 3.800789 12 C 4.479389 4.152769 5.552794 3.930266 4.750233 13 H 5.078801 4.546600 6.140824 4.749258 5.656101 14 C 5.309391 5.186285 6.358406 4.484172 5.085272 15 H 5.188780 5.284923 6.177655 4.159224 4.555042 16 H 6.357398 6.173496 7.413587 5.557298 6.147634 6 7 8 9 10 6 C 0.000000 7 H 1.086807 0.000000 8 H 1.086733 1.744951 0.000000 9 C 1.536072 2.153414 2.152893 0.000000 10 H 2.153614 2.496811 3.045585 1.086792 0.000000 11 H 2.153240 3.045709 2.496634 1.086776 1.743514 12 C 2.571442 2.804179 2.802039 1.514431 2.123547 13 H 3.521525 3.800928 3.797438 2.185242 2.491757 14 C 2.976747 2.900059 2.899320 2.536761 3.216543 15 H 2.675025 2.415166 2.418196 2.830437 3.574569 16 H 4.050188 3.918714 3.916744 3.504632 4.098826 11 12 13 14 15 11 H 0.000000 12 C 2.122938 0.000000 13 H 2.488826 1.076623 0.000000 14 C 3.217859 1.316211 2.064164 0.000000 15 H 3.578095 2.101215 3.040812 1.072207 0.000000 16 H 4.099124 2.084775 2.391669 1.073489 1.819230 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.610905 -0.472552 -0.003310 2 1 0 2.198644 -1.462172 0.016137 3 1 0 3.682803 -0.411674 -0.025981 4 6 0 1.867806 0.613443 0.006357 5 1 0 2.349491 1.576310 -0.006670 6 6 0 0.355099 0.682552 0.002349 7 1 0 0.041280 1.249314 -0.870262 8 1 0 0.037771 1.247638 0.874685 9 6 0 -0.353369 -0.680381 0.000213 10 1 0 -0.036571 -1.246283 -0.871860 11 1 0 -0.037695 -1.247853 0.871653 12 6 0 -1.866288 -0.612727 0.000030 13 1 0 -2.346502 -1.576317 0.002298 14 6 0 -2.614076 0.470425 -0.002645 15 1 0 -2.204096 1.461147 -0.006293 16 1 0 -3.685588 0.405326 -0.001667 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3608703 1.6745419 1.4857546 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1312161078 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) = -231.689014826 A.U. after 12 cycles Convg = 0.5775D-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 -0.001141169 0.000569171 -0.001178305 2 1 0.000095035 -0.000175867 0.000886869 3 1 0.000313616 -0.000146763 -0.000718530 4 6 0.000945614 -0.000318869 0.002875419 5 1 -0.000509548 0.000025832 -0.000201943 6 6 0.000578872 -0.000886362 -0.001571018 7 1 -0.000185625 0.000244323 -0.000169808 8 1 0.000409713 0.000047063 0.000220984 9 6 -0.000308607 0.000696809 -0.000088312 10 1 0.000064066 -0.000055514 -0.000018216 11 1 0.000059360 -0.000111943 0.000017706 12 6 -0.000832434 0.000107923 -0.000077097 13 1 0.000344885 -0.000155709 0.000004626 14 6 0.000212659 -0.000129887 0.000065421 15 1 0.000011305 0.000262006 -0.000086568 16 1 -0.000057742 0.000027788 0.000038772 ------------------------------------------------------------------- Cartesian Forces: Max 0.002875419 RMS 0.000638806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001070437 RMS 0.000319310 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 2 4 6 5 7 8 DE= 2.36D-05 DEPred=-4.73D-05 R=-5.00D-01 Trust test=-5.00D-01 RLast= 1.02D-01 DXMaxT set to 1.61D-01 ITU= -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00263 0.00499 0.00627 0.01719 Eigenvalues --- 0.02678 0.03165 0.03202 0.03804 0.03947 Eigenvalues --- 0.04998 0.05204 0.05458 0.08331 0.09738 Eigenvalues --- 0.11112 0.13090 0.13364 0.14658 0.16000 Eigenvalues --- 0.16007 0.16105 0.16218 0.21117 0.21991 Eigenvalues --- 0.24790 0.26476 0.28078 0.32838 0.34848 Eigenvalues --- 0.35148 0.35300 0.35379 0.35443 0.36224 Eigenvalues --- 0.36393 0.36654 0.36803 0.37515 0.48069 Eigenvalues --- 0.62523 0.65322 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.52691890D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40012 0.59988 Iteration 1 RMS(Cart)= 0.00796159 RMS(Int)= 0.00008401 Iteration 2 RMS(Cart)= 0.00008939 RMS(Int)= 0.00001098 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001098 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02623 0.00017 0.00018 0.00031 0.00049 2.02672 R2 2.02931 -0.00028 -0.00018 -0.00048 -0.00066 2.02865 R3 2.48675 0.00062 0.00107 -0.00029 0.00078 2.48753 R4 2.03468 0.00000 0.00021 -0.00029 -0.00009 2.03460 R5 2.86159 0.00006 -0.00046 -0.00005 -0.00051 2.86109 R6 2.05377 -0.00014 -0.00004 -0.00001 -0.00005 2.05372 R7 2.05363 0.00009 0.00008 0.00000 0.00008 2.05371 R8 2.90276 -0.00062 -0.00058 -0.00169 -0.00227 2.90048 R9 2.05374 -0.00004 -0.00002 0.00008 0.00006 2.05380 R10 2.05371 0.00000 -0.00003 -0.00003 -0.00005 2.05366 R11 2.86186 -0.00034 0.00054 -0.00110 -0.00056 2.86130 R12 2.03452 0.00013 -0.00002 0.00024 0.00022 2.03475 R13 2.48728 0.00022 0.00029 0.00008 0.00037 2.48765 R14 2.02618 0.00026 -0.00009 0.00056 0.00047 2.02665 R15 2.02860 -0.00006 -0.00001 -0.00010 -0.00011 2.02849 A1 2.02249 0.00015 0.00028 0.00065 0.00093 2.02342 A2 2.14651 -0.00023 0.00008 -0.00140 -0.00133 2.14518 A3 2.11417 0.00008 -0.00035 0.00077 0.00041 2.11459 A4 2.07750 -0.00077 -0.00022 -0.00507 -0.00527 2.07223 A5 2.21648 0.00046 -0.00031 0.00243 0.00214 2.21862 A6 1.98893 0.00033 0.00066 0.00271 0.00340 1.99233 A7 1.89060 -0.00023 -0.00082 0.00016 -0.00066 1.88994 A8 1.88947 0.00040 0.00025 0.00067 0.00093 1.89040 A9 2.00451 -0.00035 -0.00012 -0.00141 -0.00153 2.00299 A10 1.86400 -0.00019 -0.00006 -0.00237 -0.00243 1.86157 A11 1.90542 0.00036 0.00046 0.00113 0.00159 1.90701 A12 1.90479 0.00002 0.00028 0.00169 0.00196 1.90675 A13 1.90571 0.00021 -0.00019 0.00109 0.00090 1.90661 A14 1.90522 0.00029 -0.00037 0.00197 0.00160 1.90682 A15 2.00548 -0.00064 0.00109 -0.00273 -0.00164 2.00384 A16 1.86175 -0.00009 -0.00049 0.00030 -0.00019 1.86157 A17 1.89059 0.00015 -0.00012 -0.00060 -0.00071 1.88988 A18 1.88978 0.00012 -0.00004 0.00014 0.00010 1.88988 A19 1.98844 0.00056 0.00049 0.00326 0.00375 1.99219 A20 2.21972 -0.00040 0.00042 -0.00147 -0.00105 2.21868 A21 2.07502 -0.00016 -0.00091 -0.00179 -0.00270 2.07232 A22 2.14499 -0.00004 0.00045 -0.00028 0.00016 2.14515 A23 2.11435 0.00001 -0.00020 0.00005 -0.00015 2.11420 A24 2.02384 0.00003 -0.00025 0.00024 -0.00001 2.02383 D1 3.13312 0.00041 0.00676 0.00126 0.00805 3.14117 D2 -0.03524 0.00107 0.03055 0.00496 0.03548 0.00024 D3 -0.00231 0.00032 0.00402 -0.00201 0.00205 -0.00027 D4 3.11251 0.00098 0.02782 0.00169 0.02948 -3.14119 D5 -2.12398 -0.00033 -0.01286 0.00370 -0.00918 -2.13316 D6 2.14407 -0.00019 -0.01249 0.00605 -0.00646 2.13761 D7 0.01089 -0.00028 -0.01296 0.00432 -0.00866 0.00223 D8 0.99200 0.00029 0.00992 0.00713 0.01707 1.00907 D9 -1.02313 0.00042 0.01029 0.00948 0.01979 -1.00334 D10 3.12687 0.00034 0.00982 0.00775 0.01759 -3.13873 D11 -1.01665 0.00010 -0.01037 0.01419 0.00382 -1.01283 D12 1.01252 0.00027 -0.01127 0.01627 0.00500 1.01752 D13 3.13881 0.00020 -0.01084 0.01605 0.00521 -3.13917 D14 1.11019 -0.00016 -0.01117 0.01428 0.00311 1.11330 D15 3.13936 0.00000 -0.01206 0.01635 0.00428 -3.13954 D16 -1.01754 -0.00006 -0.01164 0.01613 0.00449 -1.01304 D17 -3.14153 -0.00019 -0.01083 0.01301 0.00218 -3.13935 D18 -1.11237 -0.00002 -0.01173 0.01509 0.00336 -1.10900 D19 1.01392 -0.00009 -0.01130 0.01487 0.00357 1.01750 D20 -3.13776 -0.00004 0.00078 -0.00002 0.00076 -3.13699 D21 0.00394 -0.00004 0.00028 0.00102 0.00130 0.00524 D22 1.00953 0.00002 0.00036 0.00090 0.00126 1.01079 D23 -2.13196 0.00002 -0.00014 0.00194 0.00180 -2.13017 D24 -1.00312 -0.00001 0.00102 0.00078 0.00180 -1.00132 D25 2.13858 -0.00001 0.00052 0.00182 0.00233 2.14091 D26 0.00135 -0.00007 -0.00069 -0.00105 -0.00174 -0.00039 D27 -3.14069 -0.00004 -0.00003 -0.00144 -0.00147 3.14102 D28 -3.14014 -0.00006 -0.00121 0.00003 -0.00118 -3.14132 D29 0.00101 -0.00004 -0.00055 -0.00036 -0.00091 0.00010 Item Value Threshold Converged? Maximum Force 0.001070 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.044337 0.001800 NO RMS Displacement 0.007958 0.001200 NO Predicted change in Energy=-5.702082D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.118121 -0.231670 -0.155255 2 1 0 -3.265668 -1.293445 -0.121980 3 1 0 -4.005251 0.362300 -0.267675 4 6 0 -1.930287 0.328488 -0.065597 5 1 0 -1.859880 1.402039 -0.107254 6 6 0 -0.598612 -0.373921 0.094178 7 1 0 -0.126064 -0.006652 1.001317 8 1 0 0.043391 -0.080733 -0.732231 9 6 0 -0.682345 -1.905445 0.151198 10 1 0 -1.326221 -2.198456 0.976273 11 1 0 -1.153016 -2.272641 -0.756909 12 6 0 0.648498 -2.608910 0.314290 13 1 0 0.577752 -3.682779 0.348523 14 6 0 1.835836 -2.049364 0.414637 15 1 0 1.983557 -0.987438 0.389019 16 1 0 2.721970 -2.644375 0.528573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072494 0.000000 3 H 1.073517 1.819259 0.000000 4 C 1.316345 2.101687 2.085055 0.000000 5 H 2.062639 3.040081 2.389437 1.076663 0.000000 6 C 2.535819 2.829388 3.504019 1.514023 2.187557 7 H 3.215696 3.574179 4.098117 2.122699 2.493885 8 H 3.217273 3.576724 4.099219 2.123033 2.492319 9 C 2.971269 2.668845 4.044729 2.568038 3.520347 10 H 2.891281 2.405548 3.909230 2.799256 3.797682 11 H 2.896410 2.413558 3.913760 2.801417 3.798024 12 C 4.478745 4.152286 5.551951 3.927182 4.749461 13 H 5.081675 4.549964 6.143801 4.748897 5.657310 14 C 5.307587 5.185047 6.356098 4.479787 5.083589 15 H 5.185995 5.282909 6.174048 4.154097 4.552790 16 H 6.355740 6.172524 7.411452 5.552878 6.145820 6 7 8 9 10 6 C 0.000000 7 H 1.086780 0.000000 8 H 1.086775 1.743386 0.000000 9 C 1.534870 2.153501 2.153303 0.000000 10 H 2.153238 2.499002 3.046240 1.086822 0.000000 11 H 2.153334 3.046423 2.497290 1.086748 1.743394 12 C 2.568834 2.800660 2.802328 1.514135 2.122784 13 H 3.520946 3.799395 3.798461 2.187624 2.494474 14 C 2.972598 2.892389 2.898909 2.536010 3.215007 15 H 2.670381 2.405691 2.417346 2.829546 3.572963 16 H 4.045977 3.910545 3.916206 3.503968 4.097211 11 12 13 14 15 11 H 0.000000 12 C 2.122733 0.000000 13 H 2.491190 1.076741 0.000000 14 C 3.218013 1.316409 2.062811 0.000000 15 H 3.578126 2.101699 3.040196 1.072458 0.000000 16 H 4.099532 2.084817 2.389220 1.073431 1.819387 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611266 -0.471511 -0.003973 2 1 0 2.199445 -1.461782 -0.007200 3 1 0 3.682946 -0.408728 -0.004875 4 6 0 1.865501 0.613189 0.000996 5 1 0 2.350279 1.574533 0.004428 6 6 0 0.353048 0.682080 0.003355 7 1 0 0.036245 1.250380 -0.867141 8 1 0 0.038377 1.247880 0.876242 9 6 0 -0.352605 -0.680961 0.002505 10 1 0 -0.036097 -1.247573 -0.869249 11 1 0 -0.037272 -1.248263 0.874145 12 6 0 -1.865229 -0.613355 0.001528 13 1 0 -2.349087 -1.575248 0.005456 14 6 0 -2.612017 0.470715 -0.004154 15 1 0 -2.201085 1.461311 -0.008529 16 1 0 -3.683528 0.406552 -0.004814 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3630732 1.6761717 1.4870420 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1820266370 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) = -231.689069852 A.U. after 9 cycles Convg = 0.7117D-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 -0.000260681 -0.000138620 -0.000025374 2 1 0.000004664 -0.000024255 -0.000000494 3 1 0.000095775 -0.000005603 0.000022813 4 6 0.000064481 0.000108339 -0.000100135 5 1 0.000088104 0.000095385 0.000036929 6 6 0.000054173 -0.000035259 0.000040271 7 1 -0.000034145 -0.000048060 0.000010717 8 1 -0.000025935 -0.000034515 -0.000003786 9 6 0.000000281 -0.000089754 0.000048310 10 1 0.000051358 0.000019864 -0.000010734 11 1 -0.000005583 0.000067339 -0.000012093 12 6 -0.000041279 -0.000004586 0.000029950 13 1 -0.000080995 -0.000033816 -0.000009447 14 6 0.000092098 0.000056547 -0.000002523 15 1 0.000010087 0.000052523 -0.000017278 16 1 -0.000012404 0.000014471 -0.000007126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260681 RMS 0.000064143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000216500 RMS 0.000054358 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 2 4 6 5 7 8 9 DE= -5.50D-05 DEPred=-5.70D-05 R= 9.65D-01 SS= 1.41D+00 RLast= 6.05D-02 DXNew= 2.7046D-01 1.8140D-01 Trust test= 9.65D-01 RLast= 6.05D-02 DXMaxT set to 1.81D-01 ITU= 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00324 0.00501 0.00631 0.01721 Eigenvalues --- 0.02789 0.03182 0.03202 0.03821 0.04021 Eigenvalues --- 0.05153 0.05253 0.05440 0.09447 0.09786 Eigenvalues --- 0.12988 0.13265 0.13630 0.14820 0.16000 Eigenvalues --- 0.16006 0.16092 0.16507 0.21422 0.21963 Eigenvalues --- 0.24915 0.26476 0.27296 0.33158 0.34944 Eigenvalues --- 0.35147 0.35299 0.35395 0.35443 0.36219 Eigenvalues --- 0.36392 0.36583 0.36802 0.37107 0.46982 Eigenvalues --- 0.61585 0.64242 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-4.34000965D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86773 0.04931 0.08296 Iteration 1 RMS(Cart)= 0.00488251 RMS(Int)= 0.00000544 Iteration 2 RMS(Cart)= 0.00001145 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02672 0.00002 -0.00004 0.00010 0.00006 2.02678 R2 2.02865 -0.00008 0.00006 -0.00031 -0.00025 2.02840 R3 2.48753 0.00022 0.00004 0.00034 0.00039 2.48792 R4 2.03460 0.00010 0.00004 0.00019 0.00023 2.03483 R5 2.86109 0.00003 0.00000 0.00018 0.00018 2.86127 R6 2.05372 -0.00002 0.00000 -0.00006 -0.00006 2.05366 R7 2.05371 -0.00002 0.00000 -0.00006 -0.00006 2.05365 R8 2.90048 -0.00008 0.00022 -0.00061 -0.00038 2.90010 R9 2.05380 -0.00004 -0.00001 -0.00010 -0.00011 2.05369 R10 2.05366 -0.00001 0.00000 -0.00004 -0.00003 2.05362 R11 2.86130 -0.00007 0.00015 -0.00042 -0.00027 2.86103 R12 2.03475 0.00004 -0.00003 0.00015 0.00012 2.03486 R13 2.48765 0.00013 -0.00001 0.00020 0.00019 2.48784 R14 2.02665 0.00005 -0.00008 0.00025 0.00018 2.02683 R15 2.02849 -0.00002 0.00001 -0.00007 -0.00005 2.02844 A1 2.02342 0.00004 -0.00008 0.00043 0.00034 2.02376 A2 2.14518 0.00002 0.00019 -0.00022 -0.00004 2.14514 A3 2.11459 -0.00006 -0.00010 -0.00021 -0.00031 2.11428 A4 2.07223 0.00010 0.00067 -0.00032 0.00035 2.07258 A5 2.21862 -0.00003 -0.00033 0.00026 -0.00006 2.21856 A6 1.99233 -0.00007 -0.00036 0.00006 -0.00029 1.99204 A7 1.88994 0.00000 -0.00003 0.00014 0.00011 1.89005 A8 1.89040 -0.00005 -0.00009 -0.00008 -0.00017 1.89022 A9 2.00299 0.00011 0.00019 0.00018 0.00036 2.00335 A10 1.86157 0.00004 0.00031 -0.00016 0.00015 1.86172 A11 1.90701 -0.00007 -0.00015 -0.00016 -0.00031 1.90671 A12 1.90675 -0.00004 -0.00022 0.00007 -0.00016 1.90659 A13 1.90661 0.00003 -0.00014 0.00030 0.00016 1.90677 A14 1.90682 -0.00001 -0.00026 0.00015 -0.00011 1.90670 A15 2.00384 -0.00012 0.00037 -0.00119 -0.00082 2.00302 A16 1.86157 0.00001 -0.00004 0.00046 0.00042 1.86198 A17 1.88988 0.00004 0.00008 0.00009 0.00016 1.89004 A18 1.88988 0.00006 -0.00002 0.00030 0.00028 1.89016 A19 1.99219 -0.00004 -0.00043 0.00030 -0.00013 1.99206 A20 2.21868 -0.00008 0.00020 -0.00066 -0.00046 2.21822 A21 2.07232 0.00012 0.00023 0.00036 0.00059 2.07291 A22 2.14515 0.00000 0.00004 -0.00009 -0.00005 2.14510 A23 2.11420 0.00001 -0.00001 0.00006 0.00005 2.11425 A24 2.02383 0.00000 -0.00003 0.00003 0.00000 2.02383 D1 3.14117 0.00001 -0.00013 0.00125 0.00112 -3.14090 D2 0.00024 -0.00001 -0.00047 0.00000 -0.00046 -0.00022 D3 -0.00027 0.00000 0.00029 0.00069 0.00098 0.00071 D4 -3.14119 -0.00002 -0.00005 -0.00055 -0.00060 3.14139 D5 -2.13316 0.00001 -0.00056 -0.00148 -0.00204 -2.13520 D6 2.13761 -0.00001 -0.00087 -0.00132 -0.00219 2.13542 D7 0.00223 0.00000 -0.00065 -0.00146 -0.00211 0.00012 D8 1.00907 -0.00001 -0.00089 -0.00267 -0.00356 1.00551 D9 -1.00334 -0.00003 -0.00119 -0.00251 -0.00371 -1.00705 D10 -3.13873 -0.00002 -0.00097 -0.00266 -0.00363 3.14083 D11 -1.01283 -0.00004 -0.00194 -0.00345 -0.00539 -1.01822 D12 1.01752 -0.00002 -0.00222 -0.00264 -0.00486 1.01265 D13 -3.13917 -0.00003 -0.00219 -0.00297 -0.00515 3.13887 D14 1.11330 -0.00002 -0.00196 -0.00327 -0.00522 1.10807 D15 -3.13954 0.00000 -0.00224 -0.00246 -0.00470 3.13894 D16 -1.01304 -0.00001 -0.00220 -0.00279 -0.00499 -1.01803 D17 -3.13935 -0.00003 -0.00179 -0.00351 -0.00530 3.13853 D18 -1.10900 -0.00001 -0.00207 -0.00271 -0.00478 -1.11378 D19 1.01750 -0.00002 -0.00204 -0.00303 -0.00507 1.01243 D20 -3.13699 0.00000 0.00001 -0.00147 -0.00146 -3.13845 D21 0.00524 -0.00001 -0.00013 -0.00199 -0.00212 0.00311 D22 1.01079 0.00002 -0.00012 -0.00111 -0.00123 1.00956 D23 -2.13017 0.00000 -0.00026 -0.00164 -0.00189 -2.13206 D24 -1.00132 -0.00004 -0.00010 -0.00185 -0.00195 -1.00327 D25 2.14091 -0.00006 -0.00024 -0.00238 -0.00262 2.13829 D26 -0.00039 -0.00001 0.00014 -0.00023 -0.00009 -0.00048 D27 3.14102 0.00001 0.00019 0.00019 0.00038 3.14141 D28 -3.14132 -0.00002 -0.00001 -0.00077 -0.00078 3.14108 D29 0.00010 0.00000 0.00004 -0.00035 -0.00031 -0.00021 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.014078 0.001800 NO RMS Displacement 0.004883 0.001200 NO Predicted change in Energy=-9.867295D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.117683 -0.231416 -0.160116 2 1 0 -3.265577 -1.293253 -0.129430 3 1 0 -4.003998 0.363212 -0.274218 4 6 0 -1.929832 0.328344 -0.065318 5 1 0 -1.858735 1.402100 -0.103537 6 6 0 -0.598898 -0.374829 0.098144 7 1 0 -0.128453 -0.007696 1.006394 8 1 0 0.045245 -0.082220 -0.726766 9 6 0 -0.683095 -1.906113 0.155444 10 1 0 -1.324732 -2.198978 0.982238 11 1 0 -1.155968 -2.273059 -0.751597 12 6 0 0.648326 -2.608949 0.315170 13 1 0 0.577820 -3.682837 0.351135 14 6 0 1.835747 -2.048401 0.410118 15 1 0 1.982661 -0.986339 0.381712 16 1 0 2.722708 -2.642569 0.521734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072526 0.000000 3 H 1.073386 1.819370 0.000000 4 C 1.316551 2.101881 2.084950 0.000000 5 H 2.063135 3.040527 2.389680 1.076786 0.000000 6 C 2.536049 2.829571 3.504007 1.514120 2.187543 7 H 3.216565 3.575513 4.098461 2.122841 2.492659 8 H 3.216747 3.575605 4.098728 2.122970 2.493343 9 C 2.971768 2.669450 4.045101 2.568246 3.520437 10 H 2.896713 2.413094 3.914328 2.801942 3.798925 11 H 2.892487 2.407813 3.910127 2.799490 3.797454 12 C 4.478993 4.152994 5.552048 3.926749 4.748598 13 H 5.082364 4.551127 6.144480 4.748824 5.656865 14 C 5.306889 5.185062 6.355062 4.478230 5.081240 15 H 5.184303 5.281995 6.171841 4.151606 4.549334 16 H 6.355213 6.172862 7.410589 5.551314 6.143283 6 7 8 9 10 6 C 0.000000 7 H 1.086748 0.000000 8 H 1.086746 1.743435 0.000000 9 C 1.534667 2.153074 2.152989 0.000000 10 H 2.153132 2.496674 3.046014 1.086764 0.000000 11 H 2.153060 3.046011 2.498661 1.086730 1.743604 12 C 2.567870 2.801373 2.798874 1.513992 2.122737 13 H 3.520169 3.799322 3.796045 2.187453 2.493959 14 C 2.970802 2.894495 2.892106 2.535679 3.215373 15 H 2.668108 2.409310 2.408265 2.829035 3.573510 16 H 4.044148 3.912361 3.909341 3.503716 4.097634 11 12 13 14 15 11 H 0.000000 12 C 2.122802 0.000000 13 H 2.491890 1.076802 0.000000 14 C 3.217206 1.316510 2.063308 0.000000 15 H 3.576455 2.101842 3.040660 1.072551 0.000000 16 H 4.099028 2.084912 2.389938 1.073402 1.819443 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611551 0.470940 -0.000731 2 1 0 2.200319 1.461496 -0.000132 3 1 0 3.683039 0.407149 -0.001474 4 6 0 1.864971 -0.613461 -0.000601 5 1 0 2.348849 -1.575401 -0.000586 6 6 0 0.352372 -0.681298 0.000642 7 1 0 0.037096 -1.248368 0.872452 8 1 0 0.035452 -1.247734 -0.870982 9 6 0 -0.352726 0.681801 0.001698 10 1 0 -0.038284 1.247167 0.874936 11 1 0 -0.035403 1.249921 -0.868663 12 6 0 -1.865174 0.613480 -0.000808 13 1 0 -2.349385 1.575267 -0.003127 14 6 0 -2.611005 -0.471386 -0.000452 15 1 0 -2.199063 -1.461672 0.001322 16 1 0 -3.682550 -0.408284 -0.002227 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3609293 1.6766944 1.4874134 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1932031545 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. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390499 trying DSYEV. SCF Done: E(RHF) = -231.689070354 A.U. after 13 cycles Convg = 0.2038D-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 0.000084329 -0.000026437 -0.000006388 2 1 0.000005642 0.000005049 -0.000009114 3 1 -0.000005784 0.000015451 0.000006833 4 6 -0.000085790 0.000009883 0.000081783 5 1 0.000035956 -0.000000259 -0.000039782 6 6 -0.000056474 0.000078652 -0.000016012 7 1 -0.000011055 -0.000007957 0.000005420 8 1 -0.000033417 -0.000002698 -0.000018467 9 6 -0.000001121 -0.000035209 -0.000003265 10 1 -0.000022770 0.000014990 -0.000018587 11 1 0.000015676 0.000004694 -0.000003331 12 6 0.000065613 -0.000035510 -0.000005729 13 1 -0.000003951 0.000015133 0.000029575 14 6 0.000008139 0.000001894 -0.000024835 15 1 0.000002960 -0.000037314 0.000023299 16 1 0.000002048 -0.000000361 -0.000001401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085790 RMS 0.000031826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000119176 RMS 0.000029993 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 2 4 6 5 7 8 9 10 DE= -5.02D-07 DEPred=-9.87D-07 R= 5.09D-01 Trust test= 5.09D-01 RLast= 1.77D-02 DXMaxT set to 1.81D-01 ITU= 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00229 0.00400 0.00552 0.00661 0.01752 Eigenvalues --- 0.02792 0.03195 0.03262 0.03831 0.04028 Eigenvalues --- 0.05179 0.05229 0.05509 0.09469 0.09706 Eigenvalues --- 0.13088 0.13357 0.13406 0.14896 0.16000 Eigenvalues --- 0.16007 0.16120 0.16326 0.21323 0.21964 Eigenvalues --- 0.25525 0.26628 0.27870 0.34520 0.34925 Eigenvalues --- 0.35211 0.35272 0.35356 0.35443 0.36206 Eigenvalues --- 0.36402 0.36538 0.36801 0.38834 0.47604 Eigenvalues --- 0.62287 0.65670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.33421111D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.60355 0.34827 0.01965 0.02853 Iteration 1 RMS(Cart)= 0.00127059 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02678 -0.00001 -0.00004 0.00002 -0.00002 2.02677 R2 2.02840 0.00001 0.00012 -0.00010 0.00002 2.02842 R3 2.48792 -0.00007 -0.00014 0.00007 -0.00007 2.48785 R4 2.03483 0.00000 -0.00008 0.00010 0.00002 2.03485 R5 2.86127 -0.00003 -0.00007 0.00003 -0.00004 2.86123 R6 2.05366 0.00000 0.00002 -0.00004 -0.00002 2.05364 R7 2.05365 -0.00001 0.00002 -0.00005 -0.00002 2.05363 R8 2.90010 0.00007 0.00023 -0.00003 0.00020 2.90030 R9 2.05369 0.00000 0.00004 -0.00007 -0.00003 2.05366 R10 2.05362 -0.00001 0.00001 -0.00002 -0.00001 2.05362 R11 2.86103 0.00009 0.00016 0.00002 0.00018 2.86121 R12 2.03486 -0.00001 -0.00006 0.00004 -0.00002 2.03484 R13 2.48784 0.00000 -0.00008 0.00008 0.00000 2.48784 R14 2.02683 -0.00004 -0.00010 0.00004 -0.00006 2.02677 R15 2.02844 0.00000 0.00003 -0.00003 0.00000 2.02844 A1 2.02376 0.00001 -0.00017 0.00021 0.00004 2.02380 A2 2.14514 0.00000 0.00008 -0.00007 0.00001 2.14516 A3 2.11428 -0.00001 0.00009 -0.00014 -0.00005 2.11423 A4 2.07258 0.00005 0.00010 0.00026 0.00036 2.07295 A5 2.21856 -0.00004 -0.00009 -0.00007 -0.00016 2.21840 A6 1.99204 -0.00001 -0.00002 -0.00019 -0.00020 1.99184 A7 1.89005 -0.00002 -0.00005 0.00000 -0.00005 1.89000 A8 1.89022 -0.00001 0.00004 -0.00013 -0.00009 1.89013 A9 2.00335 0.00002 -0.00008 0.00015 0.00008 2.00343 A10 1.86172 0.00002 0.00005 0.00020 0.00025 1.86197 A11 1.90671 -0.00001 0.00007 -0.00016 -0.00010 1.90661 A12 1.90659 -0.00001 -0.00002 -0.00005 -0.00007 1.90652 A13 1.90677 -0.00005 -0.00012 -0.00008 -0.00019 1.90658 A14 1.90670 -0.00003 -0.00005 -0.00010 -0.00015 1.90656 A15 2.00302 0.00012 0.00046 -0.00013 0.00033 2.00335 A16 1.86198 0.00001 -0.00018 0.00016 -0.00002 1.86196 A17 1.89004 -0.00002 -0.00004 0.00008 0.00004 1.89008 A18 1.89016 -0.00004 -0.00012 0.00009 -0.00003 1.89014 A19 1.99206 -0.00004 -0.00010 -0.00013 -0.00023 1.99182 A20 2.21822 0.00008 0.00025 -0.00004 0.00021 2.21843 A21 2.07291 -0.00004 -0.00015 0.00017 0.00003 2.07294 A22 2.14510 0.00001 0.00003 -0.00001 0.00003 2.14513 A23 2.11425 -0.00001 -0.00002 0.00002 -0.00001 2.11425 A24 2.02383 -0.00001 -0.00001 -0.00001 -0.00002 2.02381 D1 -3.14090 -0.00002 -0.00051 -0.00115 -0.00166 3.14062 D2 -0.00022 0.00000 -0.00007 0.00054 0.00046 0.00024 D3 0.00071 -0.00002 -0.00029 -0.00210 -0.00239 -0.00168 D4 3.14139 0.00000 0.00014 -0.00040 -0.00026 3.14112 D5 -2.13520 0.00000 0.00064 -0.00103 -0.00039 -2.13559 D6 2.13542 -0.00001 0.00059 -0.00120 -0.00061 2.13481 D7 0.00012 -0.00001 0.00064 -0.00114 -0.00050 -0.00038 D8 1.00551 0.00002 0.00106 0.00059 0.00165 1.00717 D9 -1.00705 0.00001 0.00101 0.00043 0.00143 -1.00562 D10 3.14083 0.00001 0.00106 0.00049 0.00155 -3.14081 D11 -1.01822 0.00003 0.00146 0.00070 0.00216 -1.01606 D12 1.01265 0.00000 0.00115 0.00079 0.00194 1.01459 D13 3.13887 0.00001 0.00128 0.00074 0.00202 3.14089 D14 1.10807 0.00002 0.00139 0.00069 0.00208 1.11015 D15 3.13894 -0.00001 0.00108 0.00078 0.00186 3.14080 D16 -1.01803 0.00000 0.00121 0.00073 0.00194 -1.01609 D17 3.13853 0.00003 0.00148 0.00080 0.00228 3.14081 D18 -1.11378 0.00000 0.00117 0.00089 0.00206 -1.11172 D19 1.01243 0.00002 0.00130 0.00084 0.00214 1.01457 D20 -3.13845 -0.00001 0.00058 -0.00154 -0.00096 -3.13941 D21 0.00311 0.00000 0.00079 -0.00158 -0.00079 0.00232 D22 1.00956 -0.00001 0.00044 -0.00141 -0.00097 1.00859 D23 -2.13206 0.00000 0.00066 -0.00145 -0.00080 -2.13286 D24 -1.00327 0.00000 0.00074 -0.00169 -0.00095 -1.00422 D25 2.13829 0.00001 0.00095 -0.00173 -0.00078 2.13752 D26 -0.00048 0.00001 0.00009 0.00015 0.00024 -0.00024 D27 3.14141 0.00000 -0.00008 0.00007 -0.00001 3.14140 D28 3.14108 0.00002 0.00031 0.00011 0.00042 3.14150 D29 -0.00021 0.00001 0.00014 0.00003 0.00017 -0.00005 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004246 0.001800 NO RMS Displacement 0.001271 0.001200 NO Predicted change in Energy=-2.907695D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.117842 -0.231549 -0.159127 2 1 0 -3.265417 -1.293429 -0.128669 3 1 0 -4.004432 0.362926 -0.271971 4 6 0 -1.930146 0.328525 -0.064748 5 1 0 -1.858845 1.402234 -0.104222 6 6 0 -0.598998 -0.374521 0.097313 7 1 0 -0.127871 -0.007636 1.005298 8 1 0 0.044242 -0.081639 -0.728188 9 6 0 -0.682847 -1.905943 0.154279 10 1 0 -1.325454 -2.198908 0.980265 11 1 0 -1.154702 -2.272716 -0.753357 12 6 0 0.648441 -2.608924 0.315375 13 1 0 0.577495 -3.682753 0.351970 14 6 0 1.835981 -2.048740 0.410962 15 1 0 1.983286 -0.986768 0.382376 16 1 0 2.722646 -2.643163 0.523552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072518 0.000000 3 H 1.073395 1.819393 0.000000 4 C 1.316514 2.101849 2.084894 0.000000 5 H 2.063331 3.040665 2.389946 1.076798 0.000000 6 C 2.535897 2.829355 3.503880 1.514098 2.187394 7 H 3.216512 3.575380 4.098348 2.122781 2.492998 8 H 3.216376 3.575150 4.098479 2.122875 2.492580 9 C 2.971703 2.669251 4.045044 2.568380 3.520487 10 H 2.895059 2.411034 3.912545 2.801004 3.798532 11 H 2.893681 2.409223 3.911433 2.800349 3.797691 12 C 4.479057 4.152829 5.552125 3.927113 4.748888 13 H 5.082080 4.550588 6.144174 4.748923 5.656939 14 C 5.307310 5.185167 6.355545 4.478996 5.081966 15 H 5.185083 5.282432 6.172731 4.152694 4.550393 16 H 6.355567 6.172850 7.411006 5.552072 6.144054 6 7 8 9 10 6 C 0.000000 7 H 1.086739 0.000000 8 H 1.086733 1.743580 0.000000 9 C 1.534773 2.153090 2.153019 0.000000 10 H 2.153075 2.497300 3.045933 1.086750 0.000000 11 H 2.153042 3.045954 2.497783 1.086727 1.743574 12 C 2.568309 2.800955 2.800223 1.514088 2.122842 13 H 3.520424 3.798797 3.797252 2.187372 2.493545 14 C 2.971617 2.894141 2.894387 2.535896 3.215794 15 H 2.669138 2.409090 2.410913 2.829342 3.574146 16 H 4.044965 3.911973 3.911791 3.503889 4.097935 11 12 13 14 15 11 H 0.000000 12 C 2.122864 0.000000 13 H 2.492079 1.076793 0.000000 14 C 3.217140 1.316508 2.063315 0.000000 15 H 3.576384 2.101830 3.040643 1.072521 0.000000 16 H 4.098970 2.084907 2.389951 1.073402 1.819404 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611509 0.471162 0.000099 2 1 0 2.199999 1.461594 0.000476 3 1 0 3.683022 0.407633 0.000584 4 6 0 1.865273 -0.613430 -0.000151 5 1 0 2.349092 -1.575413 -0.001446 6 6 0 0.352704 -0.681476 -0.000258 7 1 0 0.036786 -1.248695 0.871213 8 1 0 0.036727 -1.247668 -0.872367 9 6 0 -0.352736 0.681565 0.000485 10 1 0 -0.037395 1.247502 0.873010 11 1 0 -0.036175 1.249050 -0.870563 12 6 0 -1.865289 0.613405 -0.000593 13 1 0 -2.349166 1.575353 -0.002199 14 6 0 -2.611465 -0.471220 0.000378 15 1 0 -2.199877 -1.461621 0.001893 16 1 0 -3.682989 -0.407770 -0.000364 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3614356 1.6763975 1.4871896 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1851366337 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) = -231.689070527 A.U. after 8 cycles Convg = 0.4128D-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 0.000015106 0.000015608 0.000083677 2 1 0.000002635 0.000005306 0.000017013 3 1 -0.000002076 0.000002720 -0.000050481 4 6 -0.000000454 -0.000021317 -0.000126716 5 1 -0.000015752 -0.000006879 0.000072559 6 6 -0.000004635 0.000006850 0.000011178 7 1 0.000005428 0.000002426 -0.000002092 8 1 0.000002415 0.000008298 -0.000001843 9 6 -0.000004713 0.000010599 0.000001905 10 1 -0.000005326 -0.000006977 -0.000005532 11 1 0.000007220 -0.000006837 -0.000004304 12 6 0.000005806 -0.000002007 0.000003444 13 1 0.000008060 0.000005309 0.000010225 14 6 -0.000013563 -0.000003267 -0.000010709 15 1 -0.000001338 -0.000006929 0.000003221 16 1 0.000001186 -0.000002904 -0.000001544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126716 RMS 0.000026510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059099 RMS 0.000011768 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 2 4 6 5 7 8 9 10 11 DE= -1.73D-07 DEPred=-2.91D-07 R= 5.97D-01 Trust test= 5.97D-01 RLast= 7.77D-03 DXMaxT set to 1.81D-01 ITU= 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00213 0.00295 0.00532 0.01688 0.01907 Eigenvalues --- 0.02790 0.03192 0.03276 0.03830 0.04022 Eigenvalues --- 0.05180 0.05284 0.05519 0.09475 0.09792 Eigenvalues --- 0.12878 0.13295 0.13336 0.14684 0.15998 Eigenvalues --- 0.16006 0.16115 0.16177 0.21355 0.21970 Eigenvalues --- 0.25550 0.26621 0.27836 0.34318 0.34925 Eigenvalues --- 0.35212 0.35256 0.35356 0.35450 0.36189 Eigenvalues --- 0.36404 0.36553 0.36801 0.38648 0.47324 Eigenvalues --- 0.62639 0.65798 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.16426812D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.37285 0.32000 0.25601 0.02116 0.02998 Iteration 1 RMS(Cart)= 0.00098601 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02677 -0.00001 -0.00003 0.00002 0.00000 2.02676 R2 2.02842 0.00001 0.00009 -0.00012 -0.00003 2.02839 R3 2.48785 -0.00003 -0.00006 0.00005 -0.00001 2.48784 R4 2.03485 -0.00001 -0.00007 0.00013 0.00006 2.03491 R5 2.86123 0.00000 -0.00003 0.00002 0.00000 2.86123 R6 2.05364 0.00000 0.00003 -0.00005 -0.00003 2.05361 R7 2.05363 0.00001 0.00003 -0.00006 -0.00003 2.05360 R8 2.90030 0.00001 0.00008 0.00003 0.00011 2.90041 R9 2.05366 0.00000 0.00005 -0.00009 -0.00005 2.05361 R10 2.05362 0.00000 0.00002 -0.00002 -0.00001 2.05361 R11 2.86121 0.00001 0.00002 0.00007 0.00009 2.86131 R12 2.03484 -0.00001 -0.00004 0.00004 0.00000 2.03485 R13 2.48784 -0.00002 -0.00006 0.00008 0.00002 2.48786 R14 2.02677 -0.00001 -0.00005 0.00003 -0.00002 2.02675 R15 2.02844 0.00000 0.00002 -0.00003 -0.00001 2.02843 A1 2.02380 0.00000 -0.00016 0.00027 0.00011 2.02391 A2 2.14516 0.00000 0.00007 -0.00008 -0.00001 2.14515 A3 2.11423 0.00000 0.00009 -0.00019 -0.00010 2.11413 A4 2.07295 -0.00001 -0.00008 0.00042 0.00034 2.07329 A5 2.21840 0.00001 -0.00001 -0.00012 -0.00012 2.21828 A6 1.99184 0.00000 0.00008 -0.00030 -0.00022 1.99161 A7 1.89000 0.00000 -0.00001 -0.00001 -0.00002 1.88998 A8 1.89013 0.00000 0.00008 -0.00018 -0.00010 1.89003 A9 2.00343 -0.00001 -0.00009 0.00020 0.00012 2.00354 A10 1.86197 0.00000 -0.00008 0.00031 0.00023 1.86220 A11 1.90661 0.00000 0.00010 -0.00024 -0.00015 1.90646 A12 1.90652 0.00001 0.00001 -0.00007 -0.00006 1.90646 A13 1.90658 0.00000 0.00002 -0.00014 -0.00013 1.90645 A14 1.90656 0.00000 0.00003 -0.00014 -0.00012 1.90644 A15 2.00335 0.00001 0.00018 -0.00007 0.00011 2.00346 A16 1.86196 0.00000 -0.00013 0.00019 0.00006 1.86202 A17 1.89008 0.00000 -0.00005 0.00011 0.00006 1.89015 A18 1.89014 -0.00001 -0.00008 0.00008 0.00001 1.89014 A19 1.99182 0.00001 0.00002 -0.00023 -0.00021 1.99162 A20 2.21843 0.00001 0.00009 0.00000 0.00009 2.21851 A21 2.07294 -0.00001 -0.00011 0.00023 0.00012 2.07306 A22 2.14513 0.00000 0.00001 0.00000 0.00001 2.14514 A23 2.11425 0.00000 -0.00001 0.00001 0.00000 2.11425 A24 2.02381 0.00000 0.00000 -0.00001 -0.00001 2.02379 D1 3.14062 0.00003 0.00063 0.00106 0.00169 -3.14088 D2 0.00024 0.00000 -0.00044 0.00025 -0.00019 0.00005 D3 -0.00168 0.00006 0.00130 0.00134 0.00264 0.00096 D4 3.14112 0.00003 0.00023 0.00053 0.00076 -3.14130 D5 -2.13559 0.00001 0.00070 0.00034 0.00104 -2.13455 D6 2.13481 0.00002 0.00076 0.00008 0.00084 2.13565 D7 -0.00038 0.00001 0.00076 0.00016 0.00092 0.00054 D8 1.00717 -0.00002 -0.00032 -0.00045 -0.00077 1.00640 D9 -1.00562 -0.00001 -0.00026 -0.00071 -0.00097 -1.00658 D10 -3.14081 -0.00002 -0.00026 -0.00063 -0.00089 3.14149 D11 -1.01606 0.00000 -0.00041 0.00176 0.00135 -1.01471 D12 1.01459 0.00000 -0.00054 0.00183 0.00129 1.01588 D13 3.14089 0.00000 -0.00049 0.00177 0.00128 -3.14102 D14 1.11015 0.00000 -0.00041 0.00171 0.00130 1.11144 D15 3.14080 0.00000 -0.00054 0.00178 0.00123 -3.14115 D16 -1.01609 0.00000 -0.00050 0.00172 0.00123 -1.01486 D17 3.14081 0.00000 -0.00045 0.00190 0.00145 -3.14092 D18 -1.11172 0.00000 -0.00058 0.00197 0.00139 -1.11033 D19 1.01457 0.00000 -0.00054 0.00192 0.00138 1.01596 D20 -3.13941 -0.00001 0.00105 -0.00257 -0.00152 -3.14093 D21 0.00232 -0.00001 0.00109 -0.00260 -0.00151 0.00081 D22 1.00859 -0.00001 0.00094 -0.00242 -0.00148 1.00711 D23 -2.13286 -0.00001 0.00098 -0.00245 -0.00147 -2.13433 D24 -1.00422 0.00000 0.00115 -0.00274 -0.00159 -1.00581 D25 2.13752 0.00000 0.00120 -0.00278 -0.00158 2.13594 D26 -0.00024 0.00000 -0.00007 0.00030 0.00024 -0.00001 D27 3.14140 0.00000 -0.00004 0.00013 0.00009 3.14149 D28 3.14150 0.00000 -0.00002 0.00027 0.00025 -3.14144 D29 -0.00005 0.00000 0.00001 0.00010 0.00010 0.00006 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003293 0.001800 NO RMS Displacement 0.000986 0.001200 YES Predicted change in Energy=-2.171331D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.117976 -0.231565 -0.158281 2 1 0 -3.265462 -1.293440 -0.127309 3 1 0 -4.004519 0.362861 -0.271612 4 6 0 -1.930253 0.328607 -0.064931 5 1 0 -1.858824 1.402379 -0.103249 6 6 0 -0.599066 -0.374457 0.096719 7 1 0 -0.127867 -0.007883 1.004776 8 1 0 0.043910 -0.081354 -0.728890 9 6 0 -0.682706 -1.905964 0.153327 10 1 0 -1.326232 -2.199050 0.978523 11 1 0 -1.153501 -2.272541 -0.754934 12 6 0 0.648494 -2.608908 0.315770 13 1 0 0.577208 -3.682677 0.353547 14 6 0 1.836106 -2.048823 0.411209 15 1 0 1.983602 -0.986913 0.381695 16 1 0 2.722623 -2.643277 0.524748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072516 0.000000 3 H 1.073380 1.819440 0.000000 4 C 1.316508 2.101835 2.084819 0.000000 5 H 2.063557 3.040831 2.390178 1.076828 0.000000 6 C 2.535813 2.829202 3.503771 1.514096 2.187264 7 H 3.216129 3.574742 4.098176 2.122756 2.492543 8 H 3.216470 3.575332 4.098317 2.122788 2.492647 9 C 2.971742 2.669189 4.045068 2.568524 3.520542 10 H 2.893729 2.409068 3.911451 2.800480 3.797918 11 H 2.894950 2.411002 3.912447 2.800967 3.798317 12 C 4.479150 4.152810 5.552203 3.927323 4.748963 13 H 5.081980 4.550361 6.144055 4.748987 5.656917 14 C 5.307510 5.185229 6.355734 4.479323 5.082123 15 H 5.185385 5.282586 6.173029 4.153110 4.550617 16 H 6.355744 6.172877 7.411174 5.552393 6.144214 6 7 8 9 10 6 C 0.000000 7 H 1.086726 0.000000 8 H 1.086719 1.743704 0.000000 9 C 1.534833 2.153027 2.153016 0.000000 10 H 2.153018 2.497595 3.045847 1.086726 0.000000 11 H 2.153005 3.045847 2.497153 1.086722 1.743591 12 C 2.568494 2.800500 2.800958 1.514138 2.122915 13 H 3.520497 3.798071 3.798105 2.187277 2.492955 14 C 2.971947 2.893950 2.895294 2.536006 3.216332 15 H 2.669548 2.409363 2.411605 2.829488 3.574979 16 H 4.045290 3.911652 3.912871 3.503977 4.098351 11 12 13 14 15 11 H 0.000000 12 C 2.122908 0.000000 13 H 2.492502 1.076795 0.000000 14 C 3.216782 1.316520 2.063401 0.000000 15 H 3.575777 2.101839 3.040704 1.072511 0.000000 16 H 4.098704 2.084914 2.390077 1.073396 1.819384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611522 -0.471236 -0.000812 2 1 0 2.199883 -1.461611 -0.001526 3 1 0 3.683021 -0.407732 -0.000783 4 6 0 1.865420 0.613441 0.000241 5 1 0 2.349039 1.575559 0.000238 6 6 0 0.352854 0.681485 0.000700 7 1 0 0.036737 1.248316 -0.870934 8 1 0 0.037198 1.247890 0.872771 9 6 0 -0.352770 -0.681529 0.000563 10 1 0 -0.036591 -1.248203 -0.871151 11 1 0 -0.036979 -1.248161 0.872440 12 6 0 -1.865372 -0.613364 0.000231 13 1 0 -2.349054 -1.575413 0.000785 14 6 0 -2.611644 0.471210 -0.000801 15 1 0 -2.200152 1.461641 -0.001538 16 1 0 -3.683159 0.407673 -0.001038 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3614372 1.6762563 1.4870807 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1808981281 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. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390499 trying DSYEV. SCF Done: E(RHF) = -231.689070557 A.U. after 13 cycles Convg = 0.1998D-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 0.000026059 0.000052991 -0.000033600 2 1 0.000003157 0.000007183 -0.000019662 3 1 -0.000029172 -0.000000286 0.000026105 4 6 0.000024243 -0.000038386 0.000065634 5 1 -0.000045966 -0.000035418 -0.000047941 6 6 0.000015163 -0.000038008 0.000015683 7 1 0.000023364 0.000020173 -0.000007813 8 1 0.000028254 0.000018800 0.000009805 9 6 -0.000003666 0.000060135 -0.000007324 10 1 0.000003287 -0.000026901 0.000006349 11 1 -0.000006590 -0.000022292 -0.000002831 12 6 -0.000026547 0.000017654 0.000006562 13 1 0.000031058 0.000004976 -0.000002144 14 6 -0.000041091 -0.000015975 -0.000000685 15 1 -0.000004901 0.000002243 -0.000007841 16 1 0.000003348 -0.000006889 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065634 RMS 0.000025807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000068552 RMS 0.000020207 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 2 4 6 5 7 8 9 10 11 12 DE= -2.96D-08 DEPred=-2.17D-07 R= 1.36D-01 Trust test= 1.36D-01 RLast= 6.76D-03 DXMaxT set to 1.81D-01 ITU= 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00215 0.00303 0.00524 0.01755 0.02299 Eigenvalues --- 0.03177 0.03244 0.03305 0.03831 0.04235 Eigenvalues --- 0.05130 0.05294 0.05536 0.09330 0.10009 Eigenvalues --- 0.12680 0.13163 0.13391 0.14360 0.15995 Eigenvalues --- 0.16005 0.16125 0.16279 0.21315 0.22005 Eigenvalues --- 0.25521 0.27221 0.27994 0.34847 0.35140 Eigenvalues --- 0.35224 0.35351 0.35390 0.35805 0.36323 Eigenvalues --- 0.36408 0.36796 0.37298 0.38924 0.47502 Eigenvalues --- 0.63959 0.64817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.59100344D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.46278 0.30776 0.16896 0.06063 -0.00013 Iteration 1 RMS(Cart)= 0.00064618 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02676 -0.00001 0.00000 -0.00001 0.00000 2.02676 R2 2.02839 0.00002 0.00003 0.00001 0.00003 2.02843 R3 2.48784 -0.00002 0.00000 -0.00005 -0.00005 2.48779 R4 2.03491 -0.00004 -0.00005 -0.00001 -0.00006 2.03485 R5 2.86123 0.00001 0.00000 -0.00001 -0.00001 2.86122 R6 2.05361 0.00001 0.00002 0.00000 0.00002 2.05364 R7 2.05360 0.00001 0.00002 0.00001 0.00003 2.05363 R8 2.90041 -0.00001 -0.00008 0.00002 -0.00006 2.90035 R9 2.05361 0.00001 0.00004 -0.00001 0.00003 2.05364 R10 2.05361 0.00001 0.00001 0.00001 0.00002 2.05363 R11 2.86131 -0.00003 -0.00008 0.00000 -0.00008 2.86123 R12 2.03485 -0.00001 -0.00001 -0.00001 -0.00001 2.03484 R13 2.48786 -0.00005 -0.00002 -0.00002 -0.00004 2.48782 R14 2.02675 0.00000 0.00001 -0.00001 0.00000 2.02676 R15 2.02843 0.00001 0.00001 0.00000 0.00001 2.02844 A1 2.02391 -0.00001 -0.00009 0.00003 -0.00006 2.02385 A2 2.14515 -0.00001 0.00000 -0.00003 -0.00002 2.14513 A3 2.11413 0.00002 0.00008 0.00000 0.00008 2.11421 A4 2.07329 -0.00007 -0.00029 -0.00010 -0.00039 2.07290 A5 2.21828 0.00004 0.00011 0.00007 0.00018 2.21846 A6 1.99161 0.00003 0.00018 0.00003 0.00021 1.99182 A7 1.88998 0.00002 0.00001 0.00004 0.00005 1.89004 A8 1.89003 0.00001 0.00009 -0.00004 0.00005 1.89008 A9 2.00354 -0.00005 -0.00010 -0.00002 -0.00012 2.00342 A10 1.86220 -0.00003 -0.00019 -0.00004 -0.00023 1.86197 A11 1.90646 0.00002 0.00012 0.00001 0.00013 1.90659 A12 1.90646 0.00002 0.00006 0.00005 0.00011 1.90656 A13 1.90645 0.00003 0.00010 0.00002 0.00013 1.90658 A14 1.90644 0.00002 0.00010 0.00004 0.00014 1.90658 A15 2.00346 -0.00003 -0.00009 0.00001 -0.00008 2.00339 A16 1.86202 -0.00001 -0.00005 -0.00001 -0.00006 1.86196 A17 1.89015 0.00000 -0.00005 -0.00002 -0.00008 1.89007 A18 1.89014 0.00000 -0.00001 -0.00005 -0.00006 1.89008 A19 1.99162 0.00004 0.00017 0.00006 0.00023 1.99185 A20 2.21851 -0.00002 -0.00007 0.00000 -0.00006 2.21845 A21 2.07306 -0.00002 -0.00011 -0.00006 -0.00017 2.07289 A22 2.14514 -0.00001 -0.00001 0.00001 0.00000 2.14514 A23 2.11425 0.00000 0.00000 -0.00001 -0.00002 2.11423 A24 2.02379 0.00001 0.00001 0.00001 0.00002 2.02381 D1 -3.14088 -0.00003 -0.00059 -0.00010 -0.00069 -3.14157 D2 0.00005 -0.00001 0.00003 -0.00009 -0.00006 -0.00001 D3 0.00096 -0.00003 -0.00093 0.00000 -0.00092 0.00004 D4 -3.14130 -0.00002 -0.00031 0.00002 -0.00029 -3.14159 D5 -2.13455 -0.00002 -0.00035 -0.00023 -0.00058 -2.13513 D6 2.13565 0.00000 -0.00018 -0.00019 -0.00037 2.13528 D7 0.00054 -0.00001 -0.00025 -0.00020 -0.00045 0.00008 D8 1.00640 0.00000 0.00025 -0.00022 0.00003 1.00643 D9 -1.00658 0.00001 0.00042 -0.00017 0.00025 -1.00634 D10 3.14149 0.00001 0.00035 -0.00019 0.00016 -3.14154 D11 -1.01471 -0.00001 -0.00089 0.00013 -0.00077 -1.01548 D12 1.01588 0.00000 -0.00084 0.00016 -0.00068 1.01519 D13 -3.14102 -0.00001 -0.00084 0.00013 -0.00071 3.14146 D14 1.11144 -0.00001 -0.00086 0.00017 -0.00068 1.11076 D15 -3.14115 0.00001 -0.00080 0.00020 -0.00060 3.14143 D16 -1.01486 0.00000 -0.00080 0.00018 -0.00063 -1.01549 D17 -3.14092 -0.00001 -0.00098 0.00016 -0.00082 3.14144 D18 -1.11033 0.00000 -0.00093 0.00019 -0.00074 -1.11108 D19 1.01596 -0.00001 -0.00093 0.00016 -0.00077 1.01519 D20 -3.14093 0.00000 0.00112 -0.00113 0.00000 -3.14094 D21 0.00081 0.00000 0.00112 -0.00123 -0.00011 0.00070 D22 1.00711 -0.00001 0.00109 -0.00115 -0.00006 1.00705 D23 -2.13433 -0.00001 0.00109 -0.00125 -0.00016 -2.13449 D24 -1.00581 0.00001 0.00119 -0.00111 0.00009 -1.00573 D25 2.13594 0.00000 0.00119 -0.00121 -0.00002 2.13591 D26 -0.00001 0.00000 -0.00018 0.00011 -0.00007 -0.00008 D27 3.14149 0.00000 -0.00007 0.00012 0.00005 3.14154 D28 -3.14144 -0.00001 -0.00018 0.00000 -0.00018 3.14157 D29 0.00006 0.00000 -0.00008 0.00001 -0.00006 -0.00001 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002233 0.001800 NO RMS Displacement 0.000646 0.001200 YES Predicted change in Energy=-1.049844D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.117887 -0.231521 -0.158932 2 1 0 -3.265445 -1.293399 -0.128491 3 1 0 -4.004413 0.362966 -0.272237 4 6 0 -1.930189 0.328508 -0.064756 5 1 0 -1.859012 1.402257 -0.103265 6 6 0 -0.599023 -0.374484 0.097318 7 1 0 -0.128005 -0.007794 1.005435 8 1 0 0.044266 -0.081334 -0.728054 9 6 0 -0.682793 -1.905951 0.153934 10 1 0 -1.325957 -2.199123 0.979399 11 1 0 -1.153959 -2.272618 -0.754111 12 6 0 0.648420 -2.608911 0.315825 13 1 0 0.577368 -3.682687 0.353650 14 6 0 1.836041 -2.048795 0.410664 15 1 0 1.983498 -0.986883 0.380921 16 1 0 2.722627 -2.643233 0.523808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072514 0.000000 3 H 1.073397 1.819418 0.000000 4 C 1.316483 2.101798 2.084860 0.000000 5 H 2.063273 3.040601 2.389859 1.076794 0.000000 6 C 2.535899 2.829347 3.503868 1.514091 2.187376 7 H 3.216396 3.575207 4.098348 2.122799 2.492758 8 H 3.216468 3.575299 4.098412 2.122830 2.492763 9 C 2.971748 2.669284 4.045092 2.568391 3.520495 10 H 2.894524 2.410263 3.912163 2.800763 3.798190 11 H 2.894362 2.410113 3.911981 2.800643 3.798080 12 C 4.479112 4.152870 5.552182 3.927149 4.748928 13 H 5.082145 4.550645 6.144246 4.748957 5.656975 14 C 5.307385 5.185217 6.355616 4.479072 5.082056 15 H 5.185185 5.282505 6.172827 4.152810 4.550528 16 H 6.355635 6.172889 7.411072 5.552148 6.144153 6 7 8 9 10 6 C 0.000000 7 H 1.086737 0.000000 8 H 1.086736 1.743579 0.000000 9 C 1.534802 2.153102 2.153078 0.000000 10 H 2.153093 2.497537 3.045970 1.086739 0.000000 11 H 2.153091 3.045984 2.497629 1.086733 1.743572 12 C 2.568370 2.800752 2.800595 1.514097 2.122833 13 H 3.520484 3.798318 3.797897 2.187392 2.493025 14 C 2.971707 2.894290 2.894484 2.535910 3.216254 15 H 2.669246 2.409788 2.410490 2.829367 3.574940 16 H 4.045055 3.911983 3.912046 3.503894 4.098272 11 12 13 14 15 11 H 0.000000 12 C 2.122835 0.000000 13 H 2.492573 1.076789 0.000000 14 C 3.216660 1.316499 2.063277 0.000000 15 H 3.575619 2.101820 3.040609 1.072514 0.000000 16 H 4.098579 2.084891 2.389886 1.073402 1.819402 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.611538 0.471169 -0.000161 2 1 0 -2.200011 1.461588 -0.000385 3 1 0 -3.683051 0.407608 -0.000163 4 6 0 -1.865303 -0.613387 0.000113 5 1 0 -2.349150 -1.575352 0.000305 6 6 0 -0.352745 -0.681496 0.000158 7 1 0 -0.036833 -1.248366 -0.871539 8 1 0 -0.036827 -1.248075 0.872040 9 6 0 0.352755 0.681547 -0.000044 10 1 0 0.036964 1.248081 -0.872006 11 1 0 0.036712 1.248471 0.871565 12 6 0 1.865316 0.613390 0.000184 13 1 0 2.349212 1.575324 0.000686 14 6 0 2.611512 -0.471212 -0.000211 15 1 0 2.199956 -1.461619 -0.000693 16 1 0 3.683035 -0.407721 -0.000045 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3617008 1.6763458 1.4871532 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1842309022 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) = -231.689070664 A.U. after 13 cycles Convg = 0.3248D-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 -0.000004861 -0.000007402 -0.000001698 2 1 -0.000002706 0.000001100 -0.000000689 3 1 -0.000007508 -0.000000308 0.000000372 4 6 0.000017277 0.000011287 0.000002936 5 1 -0.000003823 -0.000005394 -0.000001584 6 6 -0.000002489 -0.000011047 0.000002106 7 1 0.000005156 0.000001844 -0.000000073 8 1 0.000004246 0.000003643 -0.000000071 9 6 0.000003084 0.000013491 0.000000737 10 1 -0.000003520 -0.000004400 -0.000000348 11 1 -0.000001974 -0.000002514 -0.000002663 12 6 -0.000000459 0.000000423 0.000001573 13 1 0.000002205 0.000002030 0.000002720 14 6 -0.000005945 -0.000000516 -0.000004180 15 1 -0.000000445 -0.000000978 0.000000835 16 1 0.000001762 -0.000001260 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017277 RMS 0.000004877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000016555 RMS 0.000003391 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 2 4 6 5 7 8 9 10 11 12 13 DE= -1.07D-07 DEPred=-1.05D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.71D-03 DXMaxT set to 1.81D-01 ITU= 0 0 0 0 1 -1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00201 0.00272 0.00524 0.01755 0.02402 Eigenvalues --- 0.03188 0.03256 0.03369 0.03831 0.04248 Eigenvalues --- 0.05225 0.05269 0.05538 0.09481 0.09984 Eigenvalues --- 0.13085 0.13306 0.13717 0.14938 0.16006 Eigenvalues --- 0.16009 0.16125 0.16482 0.21893 0.22019 Eigenvalues --- 0.25624 0.27086 0.28173 0.34909 0.35143 Eigenvalues --- 0.35242 0.35356 0.35387 0.35771 0.36332 Eigenvalues --- 0.36405 0.36797 0.37065 0.39050 0.47655 Eigenvalues --- 0.63871 0.67259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.50877664D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.34826 -0.16048 -0.09514 -0.06799 -0.02466 Iteration 1 RMS(Cart)= 0.00025350 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02676 0.00000 0.00000 0.00000 0.00000 2.02675 R2 2.02843 0.00001 0.00000 0.00001 0.00001 2.02844 R3 2.48779 0.00002 -0.00002 0.00004 0.00003 2.48782 R4 2.03485 -0.00001 0.00000 -0.00001 -0.00001 2.03483 R5 2.86122 0.00000 0.00000 0.00001 0.00001 2.86123 R6 2.05364 0.00000 0.00000 0.00001 0.00001 2.05364 R7 2.05363 0.00000 0.00000 0.00001 0.00001 2.05364 R8 2.90035 -0.00001 0.00001 -0.00004 -0.00003 2.90033 R9 2.05364 0.00000 0.00000 0.00001 0.00000 2.05364 R10 2.05363 0.00000 0.00000 0.00001 0.00001 2.05364 R11 2.86123 0.00000 0.00000 0.00000 0.00000 2.86123 R12 2.03484 0.00000 0.00000 0.00000 0.00000 2.03483 R13 2.48782 -0.00001 -0.00001 0.00000 -0.00001 2.48782 R14 2.02676 0.00000 0.00000 0.00000 0.00000 2.02675 R15 2.02844 0.00000 0.00000 0.00000 0.00001 2.02844 A1 2.02385 0.00000 0.00001 -0.00003 -0.00002 2.02383 A2 2.14513 0.00000 -0.00001 0.00001 0.00000 2.14513 A3 2.11421 0.00000 0.00000 0.00002 0.00002 2.11423 A4 2.07290 0.00000 -0.00003 0.00000 -0.00003 2.07288 A5 2.21846 0.00000 0.00002 -0.00003 0.00000 2.21846 A6 1.99182 0.00001 0.00001 0.00002 0.00003 1.99185 A7 1.89004 0.00000 0.00001 0.00002 0.00003 1.89007 A8 1.89008 0.00000 -0.00002 0.00001 -0.00001 1.89007 A9 2.00342 -0.00001 -0.00001 -0.00002 -0.00002 2.00340 A10 1.86197 0.00000 -0.00001 -0.00003 -0.00004 1.86193 A11 1.90659 0.00000 0.00000 0.00000 0.00000 1.90659 A12 1.90656 0.00000 0.00001 0.00002 0.00003 1.90659 A13 1.90658 0.00000 0.00001 0.00001 0.00001 1.90659 A14 1.90658 0.00000 0.00001 0.00000 0.00001 1.90659 A15 2.00339 0.00000 0.00000 0.00000 0.00000 2.00339 A16 1.86196 0.00000 0.00000 -0.00002 -0.00002 1.86194 A17 1.89007 0.00000 -0.00001 0.00001 0.00000 1.89007 A18 1.89008 0.00000 -0.00002 0.00001 -0.00001 1.89007 A19 1.99185 0.00000 0.00002 0.00001 0.00002 1.99187 A20 2.21845 0.00000 0.00000 0.00000 0.00000 2.21844 A21 2.07289 0.00000 -0.00002 0.00000 -0.00002 2.07287 A22 2.14514 0.00000 0.00000 0.00000 0.00000 2.14514 A23 2.11423 0.00000 0.00000 0.00000 0.00000 2.11423 A24 2.02381 0.00000 0.00000 0.00000 0.00000 2.02381 D1 -3.14157 0.00000 -0.00005 0.00002 -0.00003 3.14159 D2 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 D3 0.00004 0.00000 -0.00002 -0.00002 -0.00004 -0.00001 D4 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D5 -2.13513 0.00000 -0.00009 0.00001 -0.00008 -2.13521 D6 2.13528 0.00000 -0.00008 0.00003 -0.00005 2.13524 D7 0.00008 0.00000 -0.00008 0.00002 -0.00007 0.00001 D8 1.00643 0.00000 -0.00007 0.00002 -0.00005 1.00639 D9 -1.00634 0.00000 -0.00005 0.00004 -0.00001 -1.00635 D10 -3.14154 0.00000 -0.00006 0.00002 -0.00004 -3.14158 D11 -1.01548 0.00000 0.00005 0.00008 0.00013 -1.01534 D12 1.01519 0.00000 0.00006 0.00005 0.00012 1.01531 D13 3.14146 0.00000 0.00005 0.00006 0.00012 3.14158 D14 1.11076 0.00000 0.00007 0.00009 0.00016 1.11092 D15 3.14143 0.00000 0.00008 0.00007 0.00014 3.14157 D16 -1.01549 0.00000 0.00007 0.00008 0.00014 -1.01535 D17 3.14144 0.00000 0.00007 0.00006 0.00013 3.14157 D18 -1.11108 0.00000 0.00008 0.00004 0.00011 -1.11096 D19 1.01519 0.00000 0.00007 0.00005 0.00012 1.01530 D20 -3.14094 0.00000 -0.00041 -0.00015 -0.00056 -3.14150 D21 0.00070 0.00000 -0.00045 -0.00015 -0.00060 0.00011 D22 1.00705 0.00000 -0.00042 -0.00017 -0.00058 1.00647 D23 -2.13449 0.00000 -0.00045 -0.00016 -0.00062 -2.13511 D24 -1.00573 0.00000 -0.00041 -0.00015 -0.00055 -1.00628 D25 2.13591 0.00000 -0.00044 -0.00015 -0.00059 2.13533 D26 -0.00008 0.00000 0.00004 0.00002 0.00007 -0.00001 D27 3.14154 0.00000 0.00004 -0.00001 0.00004 3.14157 D28 3.14157 0.00000 0.00000 0.00002 0.00003 -3.14159 D29 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001204 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-3.675036D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0725 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5141 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5348 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0867 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5141 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0725 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.958 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.9066 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1354 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.7685 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1084 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.1232 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.291 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.2935 -DE/DX = 0.0 ! ! A9 A(4,6,9) 114.7875 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6831 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.2397 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.2379 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.2389 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.2391 -DE/DX = 0.0 ! ! A15 A(6,9,12) 114.7856 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6825 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.2931 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.2936 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.1244 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1077 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.768 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.9074 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1366 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9559 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0013 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0005 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.002 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0002 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -122.3339 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 122.3428 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 0.0047 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 57.6643 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -57.659 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -179.9971 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.1825 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.1663 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 179.9923 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 63.6419 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 179.9907 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.1833 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 179.9913 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -63.6599 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.1661 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -179.9623 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 0.0404 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 57.6998 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -122.2975 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -57.6239 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.3789 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.0043 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.9969 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -180.0015 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.117887 -0.231521 -0.158932 2 1 0 -3.265445 -1.293399 -0.128491 3 1 0 -4.004413 0.362966 -0.272237 4 6 0 -1.930189 0.328508 -0.064756 5 1 0 -1.859012 1.402257 -0.103265 6 6 0 -0.599023 -0.374484 0.097318 7 1 0 -0.128005 -0.007794 1.005435 8 1 0 0.044266 -0.081334 -0.728054 9 6 0 -0.682793 -1.905951 0.153934 10 1 0 -1.325957 -2.199123 0.979399 11 1 0 -1.153959 -2.272618 -0.754111 12 6 0 0.648420 -2.608911 0.315825 13 1 0 0.577368 -3.682687 0.353650 14 6 0 1.836041 -2.048795 0.410664 15 1 0 1.983498 -0.986883 0.380921 16 1 0 2.722627 -2.643233 0.523808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072514 0.000000 3 H 1.073397 1.819418 0.000000 4 C 1.316483 2.101798 2.084860 0.000000 5 H 2.063273 3.040601 2.389859 1.076794 0.000000 6 C 2.535899 2.829347 3.503868 1.514091 2.187376 7 H 3.216396 3.575207 4.098348 2.122799 2.492758 8 H 3.216468 3.575299 4.098412 2.122830 2.492763 9 C 2.971748 2.669284 4.045092 2.568391 3.520495 10 H 2.894524 2.410263 3.912163 2.800763 3.798190 11 H 2.894362 2.410113 3.911981 2.800643 3.798080 12 C 4.479112 4.152870 5.552182 3.927149 4.748928 13 H 5.082145 4.550645 6.144246 4.748957 5.656975 14 C 5.307385 5.185217 6.355616 4.479072 5.082056 15 H 5.185185 5.282505 6.172827 4.152810 4.550528 16 H 6.355635 6.172889 7.411072 5.552148 6.144153 6 7 8 9 10 6 C 0.000000 7 H 1.086737 0.000000 8 H 1.086736 1.743579 0.000000 9 C 1.534802 2.153102 2.153078 0.000000 10 H 2.153093 2.497537 3.045970 1.086739 0.000000 11 H 2.153091 3.045984 2.497629 1.086733 1.743572 12 C 2.568370 2.800752 2.800595 1.514097 2.122833 13 H 3.520484 3.798318 3.797897 2.187392 2.493025 14 C 2.971707 2.894290 2.894484 2.535910 3.216254 15 H 2.669246 2.409788 2.410490 2.829367 3.574940 16 H 4.045055 3.911983 3.912046 3.503894 4.098272 11 12 13 14 15 11 H 0.000000 12 C 2.122835 0.000000 13 H 2.492573 1.076789 0.000000 14 C 3.216660 1.316499 2.063277 0.000000 15 H 3.575619 2.101820 3.040609 1.072514 0.000000 16 H 4.098579 2.084891 2.389886 1.073402 1.819402 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.611538 0.471169 -0.000161 2 1 0 -2.200011 1.461588 -0.000385 3 1 0 -3.683051 0.407608 -0.000163 4 6 0 -1.865303 -0.613387 0.000113 5 1 0 -2.349150 -1.575352 0.000305 6 6 0 -0.352745 -0.681496 0.000158 7 1 0 -0.036833 -1.248366 -0.871539 8 1 0 -0.036827 -1.248075 0.872040 9 6 0 0.352755 0.681547 -0.000044 10 1 0 0.036964 1.248081 -0.872006 11 1 0 0.036712 1.248471 0.871565 12 6 0 1.865316 0.613390 0.000184 13 1 0 2.349212 1.575324 0.000686 14 6 0 2.611512 -0.471212 -0.000211 15 1 0 2.199956 -1.461619 -0.000693 16 1 0 3.683035 -0.407721 -0.000045 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3617008 1.6763458 1.4871532 ********************************************************************** 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 -- -11.17448 -11.17439 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05053 -0.97104 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72462 -0.66168 -0.62848 -0.62775 Alpha occ. eigenvalues -- -0.57908 -0.57493 -0.51287 -0.49860 -0.48697 Alpha occ. eigenvalues -- -0.45705 -0.36701 -0.35811 Alpha virt. eigenvalues -- 0.19332 0.19658 0.27679 0.28662 0.30995 Alpha virt. eigenvalues -- 0.32066 0.33540 0.34754 0.36335 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40718 0.40768 0.52210 0.52840 Alpha virt. eigenvalues -- 0.58769 0.63456 0.89157 0.89315 0.92652 Alpha virt. eigenvalues -- 0.95010 0.98937 0.99537 1.06351 1.08498 Alpha virt. eigenvalues -- 1.08906 1.09257 1.11361 1.12394 1.12933 Alpha virt. eigenvalues -- 1.19936 1.26698 1.27502 1.32669 1.34246 Alpha virt. eigenvalues -- 1.35924 1.39652 1.39911 1.43165 1.46120 Alpha virt. eigenvalues -- 1.48547 1.51030 1.51820 1.63342 1.65237 Alpha virt. eigenvalues -- 1.73448 1.75683 2.00389 2.02911 2.21540 Alpha virt. eigenvalues -- 2.71089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208948 0.399107 0.397392 0.547282 -0.044728 -0.070120 2 H 0.399107 0.465833 -0.022280 -0.051210 0.002247 -0.002793 3 H 0.397392 -0.022280 0.465041 -0.051217 -0.002738 0.002532 4 C 0.547282 -0.051210 -0.051217 5.232697 0.404360 0.277195 5 H -0.044728 0.002247 -0.002738 0.404360 0.462471 -0.042508 6 C -0.070120 -0.002793 0.002532 0.277195 -0.042508 5.433078 7 H 0.000963 0.000052 -0.000051 -0.048094 -0.000714 0.384248 8 H 0.000963 0.000052 -0.000051 -0.048083 -0.000715 0.384248 9 C -0.005774 0.000772 0.000057 -0.068925 0.002377 0.253789 10 H 0.000898 0.000415 -0.000017 -0.000250 -0.000004 -0.043993 11 H 0.000898 0.000415 -0.000017 -0.000253 -0.000004 -0.043995 12 C 0.000025 0.000024 0.000000 0.003223 -0.000038 -0.068930 13 H 0.000003 0.000004 0.000000 -0.000038 0.000000 0.002377 14 C -0.000006 -0.000001 0.000000 0.000025 0.000003 -0.005777 15 H -0.000001 0.000000 0.000000 0.000024 0.000004 0.000772 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000057 7 8 9 10 11 12 1 C 0.000963 0.000963 -0.005774 0.000898 0.000898 0.000025 2 H 0.000052 0.000052 0.000772 0.000415 0.000415 0.000024 3 H -0.000051 -0.000051 0.000057 -0.000017 -0.000017 0.000000 4 C -0.048094 -0.048083 -0.068925 -0.000250 -0.000253 0.003223 5 H -0.000714 -0.000715 0.002377 -0.000004 -0.000004 -0.000038 6 C 0.384248 0.384248 0.253789 -0.043993 -0.043995 -0.068930 7 H 0.508636 -0.029538 -0.043991 -0.002967 0.003389 -0.000253 8 H -0.029538 0.508617 -0.043998 0.003389 -0.002965 -0.000251 9 C -0.043991 -0.043998 5.433068 0.384243 0.384252 0.277198 10 H -0.002967 0.003389 0.384243 0.508620 -0.029539 -0.048086 11 H 0.003389 -0.002965 0.384252 -0.029539 0.508630 -0.048085 12 C -0.000253 -0.000251 0.277198 -0.048086 -0.048085 5.232690 13 H -0.000004 -0.000004 -0.042505 -0.000712 -0.000717 0.404359 14 C 0.000896 0.000900 -0.070119 0.000960 0.000966 0.547286 15 H 0.000416 0.000414 -0.002792 0.000052 0.000052 -0.051207 16 H -0.000017 -0.000017 0.002532 -0.000051 -0.000051 -0.051213 13 14 15 16 1 C 0.000003 -0.000006 -0.000001 0.000000 2 H 0.000004 -0.000001 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000038 0.000025 0.000024 0.000000 5 H 0.000000 0.000003 0.000004 0.000000 6 C 0.002377 -0.005777 0.000772 0.000057 7 H -0.000004 0.000896 0.000416 -0.000017 8 H -0.000004 0.000900 0.000414 -0.000017 9 C -0.042505 -0.070119 -0.002792 0.002532 10 H -0.000712 0.000960 0.000052 -0.000051 11 H -0.000717 0.000966 0.000052 -0.000051 12 C 0.404359 0.547286 -0.051207 -0.051213 13 H 0.462466 -0.044728 0.002247 -0.002737 14 C -0.044728 5.208947 0.399104 0.397389 15 H 0.002247 0.399104 0.465835 -0.022283 16 H -0.002737 0.397389 -0.022283 0.465044 Mulliken atomic charges: 1 1 C -0.435849 2 H 0.207363 3 H 0.211349 4 C -0.196737 5 H 0.219987 6 C -0.460180 7 H 0.227029 8 H 0.227040 9 C -0.460183 10 H 0.227043 11 H 0.227025 12 C -0.196742 13 H 0.219990 14 C -0.435845 15 H 0.207363 16 H 0.211348 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017138 4 C 0.023251 6 C -0.006111 9 C -0.006115 12 C 0.023247 14 C -0.017135 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 817.1335 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= -38.3121 YY= -35.9385 ZZ= -42.4108 XY= 0.3892 XZ= 0.0005 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5750 YY= 2.9486 ZZ= -3.5236 XY= 0.3892 XZ= 0.0005 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -0.0001 ZZZ= 0.0003 XYY= 0.0001 XXY= -0.0004 XXZ= 0.0018 XZZ= -0.0001 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.4281 YYYY= -164.3761 ZZZZ= -56.6999 XXXY= -0.1439 XXXZ= 0.0090 YYYX= 3.2402 YYYZ= 0.0037 ZZZX= 0.0003 ZZZY= -0.0009 XXYY= -168.3152 XXZZ= -184.6240 YYZZ= -37.7087 XXYZ= 0.0042 YYXZ= 0.0005 ZZXY= 0.1449 N-N= 2.171842309022D+02 E-N=-9.725145755073D+02 KE= 2.312755513265D+02 1|1|UNPC-CHWS-274|FOpt|RHF|3-21G|C6H10|EW109|15-Mar-2012|0||# opt rhf/ 3-21g geom=connectivity||react_anti_3||0,1|C,-3.1178873201,-0.23152102 51,-0.1589316985|H,-3.2654451869,-1.2933992032,-0.1284906426|H,-4.0044 134875,0.3629657512,-0.2722370952|C,-1.9301891727,0.3285081642,-0.0647 557213|H,-1.8590115822,1.4022567444,-0.103264517|C,-0.5990225096,-0.37 44838472,0.0973175452|H,-0.1280046635,-0.0077935756,1.0054352978|H,0.0 442660222,-0.0813342459,-0.728053592|C,-0.682792793,-1.9059514756,0.15 39338063|H,-1.3259569945,-2.1991230908,0.9793990338|H,-1.1539588958,-2 .2726184093,-0.7541110989|C,0.648419923,-2.6089112195,0.3158254583|H,0 .5773682739,-3.6826870505,0.3536496964|C,1.8360414528,-2.0487948274,0. 4106638924|H,1.9834979476,-0.986882658,0.3809205094|H,2.7226272063,-2. 6432329915,0.5238079059||Version=IA32W-G09RevB.01|State=1-A|HF=-231.68 90707|RMSD=3.248e-009|RMSF=4.877e-006|Dipole=0.0000083,-0.0000003,-0.0 000094|Quadrupole=0.5974549,1.9876829,-2.5851378,0.6414537,0.2928222,- 0.1303744|PG=C01 [X(C6H10)]||@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 15 14:19:26 2012.