Entering Link 1 = C:\G09W\l1.exe PID= 1360. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 03-Dec-2012 ****************************************** %chk=H:\Desktop\1.PhysComp\Day 5\hexadiene_gauche5_321G.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- hexadiene_gauche4_321G ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.44681 2.08938 -2.20774 C 0.72463 2.72829 -3.10394 H 2.45788 1.80825 -2.44392 H 1.11641 2.9834 -4.07022 H -0.29142 3.02022 -2.91013 C 0.96055 1.71678 -0.82769 H 1.34117 2.42507 -0.09889 H 1.33611 0.73349 -0.56591 C -0.5915 1.70213 -0.73042 H -0.94426 2.72231 -0.62452 H -0.87194 1.15668 0.16484 C -1.23768 1.07005 -1.93996 C -1.73927 -0.1468 -1.96494 H -1.28535 1.68155 -2.82363 H -2.20181 -0.55119 -2.84517 H -1.7057 -0.7918 -1.10589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3164 estimate D2E/DX2 ! ! R2 R(1,3) 1.0757 estimate D2E/DX2 ! ! R3 R(1,6) 1.5099 estimate D2E/DX2 ! ! R4 R(2,4) 1.0734 estimate D2E/DX2 ! ! R5 R(2,5) 1.0748 estimate D2E/DX2 ! ! R6 R(6,7) 1.0852 estimate D2E/DX2 ! ! R7 R(6,8) 1.0846 estimate D2E/DX2 ! ! R8 R(6,9) 1.5552 estimate D2E/DX2 ! ! R9 R(9,10) 1.0846 estimate D2E/DX2 ! ! R10 R(9,11) 1.0852 estimate D2E/DX2 ! ! R11 R(9,12) 1.51 estimate D2E/DX2 ! ! R12 R(12,13) 1.3164 estimate D2E/DX2 ! ! R13 R(12,14) 1.0757 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.5394 estimate D2E/DX2 ! ! A2 A(2,1,6) 124.4256 estimate D2E/DX2 ! ! A3 A(3,1,6) 116.033 estimate D2E/DX2 ! ! A4 A(1,2,4) 121.8671 estimate D2E/DX2 ! ! A5 A(1,2,5) 121.8491 estimate D2E/DX2 ! ! A6 A(4,2,5) 116.2834 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.865 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4387 estimate D2E/DX2 ! ! A9 A(1,6,9) 112.3892 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.9479 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3113 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.7791 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.7734 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.315 estimate D2E/DX2 ! ! A15 A(6,9,12) 112.3907 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.9488 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.436 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.8672 estimate D2E/DX2 ! ! A19 A(9,12,13) 124.4156 estimate D2E/DX2 ! ! A20 A(9,12,14) 116.0433 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.5386 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8687 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8487 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.2823 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.2284 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 179.5349 estimate D2E/DX2 ! ! D3 D(6,1,2,4) 179.2391 estimate D2E/DX2 ! ! D4 D(6,1,2,5) -0.9977 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -100.4526 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 141.1904 estimate D2E/DX2 ! ! D7 D(2,1,6,9) 20.22 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 79.0318 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -39.3252 estimate D2E/DX2 ! ! D10 D(3,1,6,9) -160.2956 estimate D2E/DX2 ! ! D11 D(1,6,9,10) -79.4219 estimate D2E/DX2 ! ! D12 D(1,6,9,11) 163.4896 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 41.92 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 42.1414 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -74.947 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 163.4833 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 159.2297 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 42.1413 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -79.4283 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 103.07 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -77.503 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -135.9678 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 43.4592 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -17.6099 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 161.8171 estimate D2E/DX2 ! ! D26 D(9,12,13,15) 179.1714 estimate D2E/DX2 ! ! D27 D(9,12,13,16) -1.0201 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.2368 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.5716 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446808 2.089375 -2.207745 2 6 0 0.724631 2.728285 -3.103944 3 1 0 2.457881 1.808249 -2.443917 4 1 0 1.116412 2.983398 -4.070218 5 1 0 -0.291416 3.020218 -2.910127 6 6 0 0.960547 1.716782 -0.827694 7 1 0 1.341172 2.425066 -0.098893 8 1 0 1.336106 0.733486 -0.565910 9 6 0 -0.591504 1.702128 -0.730422 10 1 0 -0.944262 2.722312 -0.624524 11 1 0 -0.871944 1.156676 0.164839 12 6 0 -1.237680 1.070055 -1.939964 13 6 0 -1.739267 -0.146797 -1.964943 14 1 0 -1.285346 1.681545 -2.823629 15 1 0 -2.201810 -0.551187 -2.845166 16 1 0 -1.705704 -0.791803 -1.105885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316404 0.000000 3 H 1.075675 2.070328 0.000000 4 H 2.092187 1.073434 2.413580 0.000000 5 H 2.093139 1.074775 3.040535 1.824595 0.000000 6 C 1.509906 2.502021 2.205119 3.484619 2.757333 7 H 2.138014 3.082596 2.669577 4.016675 3.304934 8 H 2.132208 3.285535 2.437295 4.170197 3.656956 9 C 2.546990 2.901519 3.499439 3.963945 2.564864 10 H 2.936735 2.988773 3.964881 4.023351 2.395608 11 H 3.446113 3.962821 4.279940 5.022567 3.642145 12 C 2.883955 2.820504 3.802114 3.706833 2.374820 13 C 3.900063 3.954013 4.654855 4.731301 3.608273 14 H 2.830248 2.283473 3.764569 3.002873 1.669558 15 H 4.548768 4.402950 5.238383 5.000464 4.050773 16 H 4.410625 4.721206 5.087833 5.568101 4.448259 6 7 8 9 10 6 C 0.000000 7 H 1.085216 0.000000 8 H 1.084641 1.754871 0.000000 9 C 1.555165 2.157941 2.163564 0.000000 10 H 2.163485 2.363864 3.026374 1.084633 0.000000 11 H 2.157977 2.564421 2.364015 1.085199 1.754862 12 C 2.547077 3.446169 2.936950 1.509984 2.132237 13 C 3.472068 4.425577 3.491433 2.501984 3.265049 14 H 3.004835 3.856891 3.587216 2.205301 2.456746 15 H 4.383420 5.380783 4.400254 3.484631 4.150720 16 H 3.671414 4.543758 3.445386 2.757191 3.627741 11 12 13 14 15 11 H 0.000000 12 C 2.138098 0.000000 13 C 2.643343 1.316412 0.000000 14 H 3.062242 1.075665 2.070319 0.000000 15 H 3.707488 2.092214 1.073438 2.413600 0.000000 16 H 2.471126 2.093143 1.074773 3.040525 1.824586 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609429 -0.077811 -0.483602 2 6 0 -1.557756 -1.160410 0.263544 3 1 0 -2.281874 -0.043999 -1.322501 4 1 0 -2.172877 -2.017039 0.063358 5 1 0 -0.894518 -1.237111 1.105787 6 6 0 -0.784064 1.163908 -0.245432 7 1 0 -1.386474 1.917400 0.251605 8 1 0 -0.459725 1.569864 -1.197508 9 6 0 0.468849 0.883098 0.632004 10 1 0 0.163511 0.836348 1.671721 11 1 0 1.155664 1.716107 0.522289 12 6 0 1.159667 -0.404936 0.252806 13 6 0 2.270272 -0.474453 -0.450520 14 1 0 0.695520 -1.310318 0.601959 15 1 0 2.734128 -1.413411 -0.686030 16 1 0 2.761410 0.405786 -0.823483 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7822493 2.5304416 2.0696208 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6899095764 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.673360841 A.U. after 12 cycles Convg = 0.4896D-08 -V/T = 2.0014 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17214 -11.16930 -11.16717 -11.16471 -11.15540 Alpha occ. eigenvalues -- -11.15068 -1.10501 -1.04198 -0.97422 -0.87945 Alpha occ. eigenvalues -- -0.75667 -0.74624 -0.66522 -0.63379 -0.60267 Alpha occ. eigenvalues -- -0.58836 -0.55311 -0.53168 -0.49294 -0.48429 Alpha occ. eigenvalues -- -0.45485 -0.36565 -0.34867 Alpha virt. eigenvalues -- 0.18693 0.19509 0.27191 0.27989 0.32018 Alpha virt. eigenvalues -- 0.33244 0.33804 0.35367 0.36731 0.38043 Alpha virt. eigenvalues -- 0.39429 0.42392 0.45462 0.48739 0.54827 Alpha virt. eigenvalues -- 0.58941 0.63042 0.87374 0.92360 0.93674 Alpha virt. eigenvalues -- 0.96357 0.98710 1.01237 1.04434 1.05687 Alpha virt. eigenvalues -- 1.09088 1.09849 1.12460 1.12968 1.14312 Alpha virt. eigenvalues -- 1.16844 1.21380 1.29950 1.32526 1.33832 Alpha virt. eigenvalues -- 1.36116 1.38967 1.40003 1.42460 1.43289 Alpha virt. eigenvalues -- 1.44710 1.48376 1.59207 1.64160 1.69671 Alpha virt. eigenvalues -- 1.75771 1.79748 2.00060 2.11639 2.25074 Alpha virt. eigenvalues -- 2.59235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271052 0.539205 0.404347 -0.047955 -0.056733 0.269382 2 C 0.539205 5.242243 -0.042461 0.397418 0.407519 -0.081846 3 H 0.404347 -0.042461 0.451205 -0.002388 0.002180 -0.037080 4 H -0.047955 0.397418 -0.002388 0.458359 -0.021611 0.002562 5 H -0.056733 0.407519 0.002180 -0.021611 0.482627 -0.002203 6 C 0.269382 -0.081846 -0.037080 0.002562 -0.002203 5.446516 7 H -0.047520 -0.000133 0.000348 -0.000060 -0.000072 0.383691 8 H -0.046568 0.002419 -0.001838 -0.000049 0.000101 0.383865 9 C -0.076643 -0.004894 0.002301 0.000002 -0.000804 0.246768 10 H 0.000605 0.000608 -0.000043 -0.000013 0.000626 -0.047715 11 H 0.003351 -0.000031 -0.000035 0.000000 0.000033 -0.039795 12 C -0.006342 -0.023590 -0.000121 0.000391 -0.009964 -0.086760 13 C -0.000311 0.000622 -0.000012 -0.000011 0.000470 0.001577 14 H 0.000064 -0.009317 -0.000036 0.000352 -0.003600 0.000743 15 H 0.000006 0.000011 0.000000 0.000000 -0.000016 -0.000071 16 H -0.000014 -0.000021 -0.000001 0.000000 -0.000005 0.000108 7 8 9 10 11 12 1 C -0.047520 -0.046568 -0.076643 0.000605 0.003351 -0.006342 2 C -0.000133 0.002419 -0.004894 0.000608 -0.000031 -0.023590 3 H 0.000348 -0.001838 0.002301 -0.000043 -0.000035 -0.000121 4 H -0.000060 -0.000049 0.000002 -0.000013 0.000000 0.000391 5 H -0.000072 0.000101 -0.000804 0.000626 0.000033 -0.009964 6 C 0.383691 0.383865 0.246768 -0.047715 -0.039795 -0.086760 7 H 0.501494 -0.025215 -0.040765 -0.002742 -0.000326 0.004044 8 H -0.025215 0.505125 -0.040739 0.003104 -0.003014 0.000299 9 C -0.040765 -0.040739 5.450155 0.388387 0.396262 0.268426 10 H -0.002742 0.003104 0.388387 0.508711 -0.022563 -0.048450 11 H -0.000326 -0.003014 0.396262 -0.022563 0.482514 -0.045961 12 C 0.004044 0.000299 0.268426 -0.048450 -0.045961 5.310053 13 C -0.000041 0.001093 -0.079807 0.001818 0.000108 0.546374 14 H -0.000017 -0.000051 -0.040063 -0.001896 0.001962 0.405980 15 H 0.000001 -0.000005 0.002563 -0.000059 0.000048 -0.051864 16 H -0.000003 0.000075 -0.001872 0.000040 0.001972 -0.056700 13 14 15 16 1 C -0.000311 0.000064 0.000006 -0.000014 2 C 0.000622 -0.009317 0.000011 -0.000021 3 H -0.000012 -0.000036 0.000000 -0.000001 4 H -0.000011 0.000352 0.000000 0.000000 5 H 0.000470 -0.003600 -0.000016 -0.000005 6 C 0.001577 0.000743 -0.000071 0.000108 7 H -0.000041 -0.000017 0.000001 -0.000003 8 H 0.001093 -0.000051 -0.000005 0.000075 9 C -0.079807 -0.040063 0.002563 -0.001872 10 H 0.001818 -0.001896 -0.000059 0.000040 11 H 0.000108 0.001962 0.000048 0.001972 12 C 0.546374 0.405980 -0.051864 -0.056700 13 C 5.190278 -0.039906 0.398237 0.400852 14 H -0.039906 0.452322 -0.001730 0.002308 15 H 0.398237 -0.001730 0.467780 -0.022183 16 H 0.400852 0.002308 -0.022183 0.477623 Mulliken atomic charges: 1 1 C -0.205924 2 C -0.427752 3 H 0.223633 4 H 0.213005 5 H 0.201453 6 C -0.439741 7 H 0.227315 8 H 0.221398 9 C -0.469278 10 H 0.219583 11 H 0.225476 12 C -0.205815 13 C -0.421343 14 H 0.232885 15 H 0.207283 16 H 0.197824 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017709 2 C -0.013294 6 C 0.008971 9 C -0.024219 12 C 0.027070 13 C -0.016236 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 663.8696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2954 Y= 0.3462 Z= -0.0123 Tot= 0.4553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1382 YY= -36.7736 ZZ= -39.5042 XY= 0.5442 XZ= 0.0555 YZ= -0.9464 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3328 YY= 2.0318 ZZ= -0.6989 XY= 0.5442 XZ= 0.0555 YZ= -0.9464 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5759 YYY= -1.8216 ZZZ= 0.5615 XYY= -0.2232 XXY= -0.8207 XXZ= -9.3066 XZZ= -2.3953 YZZ= 1.3241 YYZ= 0.9388 XYZ= 0.1496 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -572.3153 YYYY= -235.8922 ZZZZ= -110.0903 XXXY= 3.7568 XXXZ= -3.4496 YYYX= 3.3078 YYYZ= -1.0835 ZZZX= 3.0496 ZZZY= -2.6531 XXYY= -121.2524 XXZZ= -113.3276 YYZZ= -59.3718 XXYZ= 3.6435 YYXZ= -3.1315 ZZXY= -0.2053 N-N= 2.246899095764D+02 E-N=-9.876708244459D+02 KE= 2.313526456035D+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 0.002844905 0.004367675 -0.000747276 2 6 0.006721758 0.008867992 -0.002618174 3 1 0.000134516 0.000324281 -0.000037427 4 1 0.000714532 0.000090179 0.000215621 5 1 0.012390033 0.008136571 -0.003763724 6 6 -0.006660371 -0.001884024 -0.002998008 7 1 0.003227799 -0.001052423 0.000675392 8 1 0.000212521 0.000185768 -0.000723062 9 6 0.002457673 -0.000508610 0.001165134 10 1 -0.001189281 0.000171451 0.000593069 11 1 -0.001003401 0.001766966 -0.000770620 12 6 -0.012560376 -0.006570017 -0.000143503 13 6 0.000784210 -0.000340945 0.001826205 14 1 -0.008111541 -0.013054298 0.007329616 15 1 0.000395457 -0.000057350 -0.000165954 16 1 -0.000358435 -0.000443215 0.000162712 ------------------------------------------------------------------- Cartesian Forces: Max 0.013054298 RMS 0.004500290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.077601824 RMS 0.016185746 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 0.00634 0.00635 0.01698 0.01699 Eigenvalues --- 0.03194 0.03194 0.03195 0.03195 0.04112 Eigenvalues --- 0.04113 0.05436 0.05436 0.09234 0.09234 Eigenvalues --- 0.12776 0.12776 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21991 0.21991 Eigenvalues --- 0.22000 0.22000 0.27217 0.31352 0.31360 Eigenvalues --- 0.35371 0.35373 0.35439 0.35440 0.36522 Eigenvalues --- 0.36523 0.36633 0.36633 0.36799 0.36799 Eigenvalues --- 0.62834 0.62836 RFO step: Lambda=-7.81110252D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.32700211 RMS(Int)= 0.01748402 Iteration 2 RMS(Cart)= 0.03082740 RMS(Int)= 0.00133175 Iteration 3 RMS(Cart)= 0.00055494 RMS(Int)= 0.00129626 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00129626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48764 0.00162 0.00000 0.00159 0.00159 2.48923 R2 2.03273 0.00005 0.00000 0.00008 0.00008 2.03281 R3 2.85331 0.01907 0.00000 0.03385 0.03385 2.88716 R4 2.02850 0.00009 0.00000 0.00014 0.00014 2.02863 R5 2.03103 -0.01018 0.00000 -0.01592 -0.01592 2.01511 R6 2.05076 0.00090 0.00000 0.00145 0.00145 2.05221 R7 2.04967 -0.00027 0.00000 -0.00043 -0.00043 2.04924 R8 2.93884 0.02035 0.00000 0.04038 0.04038 2.97922 R9 2.04966 0.00061 0.00000 0.00097 0.00097 2.05063 R10 2.05073 -0.00126 0.00000 -0.00204 -0.00204 2.04869 R11 2.85346 0.00985 0.00000 0.01747 0.01747 2.87093 R12 2.48766 0.00043 0.00000 0.00042 0.00042 2.48808 R13 2.03271 -0.01308 0.00000 -0.02051 -0.02051 2.01220 R14 2.02850 -0.00001 0.00000 -0.00002 -0.00002 2.02848 R15 2.03103 0.00038 0.00000 0.00060 0.00060 2.03163 A1 2.08636 -0.02003 0.00000 -0.04699 -0.04744 2.03892 A2 2.17164 0.03954 0.00000 0.09212 0.09166 2.26330 A3 2.02516 -0.01957 0.00000 -0.04558 -0.04604 1.97911 A4 2.12698 -0.00491 0.00000 -0.01429 -0.01469 2.11229 A5 2.12667 0.00855 0.00000 0.02499 0.02459 2.15126 A6 2.02953 -0.00361 0.00000 -0.01052 -0.01092 2.01861 A7 1.91751 -0.03442 0.00000 -0.09107 -0.09313 1.82438 A8 1.91007 -0.01311 0.00000 -0.01423 -0.01387 1.89619 A9 1.96156 0.07760 0.00000 0.18854 0.18849 2.15005 A10 1.88405 0.00908 0.00000 -0.00494 -0.00784 1.87621 A11 1.89039 -0.01029 0.00000 -0.00920 -0.00777 1.88262 A12 1.89855 -0.03109 0.00000 -0.07578 -0.07737 1.82118 A13 1.89845 -0.00855 0.00000 0.00027 -0.00368 1.89477 A14 1.89045 -0.01298 0.00000 -0.04400 -0.04180 1.84866 A15 1.96159 0.04098 0.00000 0.09990 0.09855 2.06014 A16 1.88406 0.00439 0.00000 -0.00466 -0.00481 1.87925 A17 1.91002 -0.00221 0.00000 0.02450 0.02115 1.93117 A18 1.91755 -0.02281 0.00000 -0.07964 -0.07764 1.83991 A19 2.17146 -0.00939 0.00000 -0.02190 -0.02191 2.14955 A20 2.02534 0.01466 0.00000 0.04003 0.04001 2.06535 A21 2.08634 -0.00529 0.00000 -0.01822 -0.01823 2.06812 A22 2.12701 -0.00041 0.00000 -0.00120 -0.00120 2.12581 A23 2.12666 0.00061 0.00000 0.00179 0.00179 2.12845 A24 2.02951 -0.00020 0.00000 -0.00059 -0.00059 2.02892 D1 -0.00399 0.00384 0.00000 0.02850 0.02842 0.02444 D2 3.13347 0.01257 0.00000 0.08360 0.08352 -3.06619 D3 3.12831 -0.00452 0.00000 -0.03280 -0.03271 3.09560 D4 -0.01741 0.00420 0.00000 0.02231 0.02238 0.00497 D5 -1.75323 0.00297 0.00000 0.06866 0.07128 -1.68195 D6 2.46424 0.02030 0.00000 0.13751 0.13797 2.60221 D7 0.35291 0.01761 0.00000 0.11911 0.11618 0.46908 D8 1.37936 -0.00515 0.00000 0.00928 0.01180 1.39117 D9 -0.68635 0.01218 0.00000 0.07813 0.07849 -0.60786 D10 -2.79769 0.00949 0.00000 0.05973 0.05670 -2.74099 D11 -1.38617 0.00457 0.00000 0.04826 0.04608 -1.34010 D12 2.85343 0.01117 0.00000 0.07790 0.07569 2.92912 D13 0.73164 0.02248 0.00000 0.14418 0.14289 0.87453 D14 0.73551 0.00400 0.00000 0.04837 0.04885 0.78436 D15 -1.30807 0.01060 0.00000 0.07801 0.07846 -1.22961 D16 2.85332 0.02191 0.00000 0.14428 0.14566 2.99898 D17 2.77908 -0.00783 0.00000 -0.00392 -0.00309 2.77599 D18 0.73550 -0.00123 0.00000 0.02571 0.02652 0.76203 D19 -1.38629 0.01008 0.00000 0.09199 0.09372 -1.29256 D20 1.79891 -0.00743 0.00000 -0.05040 -0.05203 1.74688 D21 -1.35268 -0.00881 0.00000 -0.06031 -0.06207 -1.41475 D22 -2.37309 0.00721 0.00000 0.03270 0.03381 -2.33927 D23 0.75851 0.00583 0.00000 0.02279 0.02377 0.78228 D24 -0.30735 -0.00236 0.00000 -0.00572 -0.00501 -0.31236 D25 2.82424 -0.00375 0.00000 -0.01563 -0.01504 2.80920 D26 3.12713 -0.00030 0.00000 -0.00268 -0.00259 3.12454 D27 -0.01780 -0.00048 0.00000 -0.00383 -0.00374 -0.02154 D28 -0.00413 0.00102 0.00000 0.00725 0.00715 0.00302 D29 3.13412 0.00084 0.00000 0.00610 0.00600 3.14012 Item Value Threshold Converged? Maximum Force 0.077602 0.000450 NO RMS Force 0.016186 0.000300 NO Maximum Displacement 1.076072 0.001800 NO RMS Displacement 0.332200 0.001200 NO Predicted change in Energy=-4.403854D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542138 2.216521 -2.270807 2 6 0 1.080866 3.040034 -3.189606 3 1 0 2.553615 1.871107 -2.392336 4 1 0 1.685845 3.328223 -4.028273 5 1 0 0.118835 3.496848 -3.135587 6 6 0 0.882831 1.722448 -0.984171 7 1 0 1.268545 2.379813 -0.210575 8 1 0 1.243626 0.722117 -0.771769 9 6 0 -0.679512 1.621808 -0.798645 10 1 0 -1.071817 2.618732 -0.626056 11 1 0 -0.834993 1.045679 0.106464 12 6 0 -1.481891 0.909098 -1.873957 13 6 0 -1.901301 -0.333274 -1.755048 14 1 0 -1.731551 1.447096 -2.758293 15 1 0 -2.480306 -0.810726 -2.522537 16 1 0 -1.680305 -0.927734 -0.886946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317246 0.000000 3 H 1.075717 2.042307 0.000000 4 H 2.084520 1.073507 2.356375 0.000000 5 H 2.100683 1.066349 3.020531 1.811310 0.000000 6 C 1.527817 2.576663 2.190102 3.534106 2.891500 7 H 2.084724 3.057080 2.582687 3.955811 3.335460 8 H 2.137631 3.353380 2.379598 4.194301 3.814697 9 C 2.730691 3.290439 3.613186 4.351697 3.100714 10 H 3.114440 3.373918 4.101518 4.436571 2.913157 11 H 3.559921 4.302562 4.290454 5.353567 4.174794 12 C 3.318372 3.583230 4.180847 4.530761 3.294007 13 C 4.315638 4.725514 5.011159 5.607293 4.544961 14 H 3.398043 3.260854 4.321615 4.102449 2.787070 15 H 5.040600 5.287275 5.705221 6.062587 5.068191 16 H 4.710154 5.354390 5.293939 6.269934 5.279225 6 7 8 9 10 6 C 0.000000 7 H 1.085982 0.000000 8 H 1.084411 1.750290 0.000000 9 C 1.576536 2.171480 2.123353 0.000000 10 H 2.179959 2.388933 2.996607 1.085148 0.000000 11 H 2.144393 2.511036 2.279614 1.084122 1.751333 12 C 2.654273 3.534790 2.945881 1.519231 2.155984 13 C 3.545650 4.449064 3.459950 2.495961 3.267569 14 H 3.171485 4.044923 3.650143 2.231037 2.520796 15 H 4.482659 5.438621 4.391180 3.483086 4.164333 16 H 3.688168 4.482529 3.359263 2.740356 3.607734 11 12 13 14 15 11 H 0.000000 12 C 2.087868 0.000000 13 C 2.550245 1.316637 0.000000 14 H 3.028494 1.064811 2.050617 0.000000 15 H 3.614545 2.091718 1.073428 2.390392 0.000000 16 H 2.365539 2.094638 1.075092 3.023968 1.824514 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771901 0.082327 -0.480765 2 6 0 -2.145143 -0.991779 0.184159 3 1 0 -2.357093 0.346655 -1.343810 4 1 0 -2.980927 -1.581526 -0.141541 5 1 0 -1.681348 -1.309096 1.090417 6 6 0 -0.661595 1.084889 -0.170421 7 1 0 -1.165457 1.899833 0.340800 8 1 0 -0.275881 1.475507 -1.105616 9 6 0 0.626826 0.716099 0.659899 10 1 0 0.360187 0.674226 1.710945 11 1 0 1.313325 1.544620 0.527261 12 6 0 1.406626 -0.523350 0.255250 13 6 0 2.507157 -0.478194 -0.466084 14 1 0 1.054927 -1.472249 0.586491 15 1 0 3.049545 -1.367099 -0.726680 16 1 0 2.910904 0.449175 -0.830500 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5767277 1.9208123 1.6996663 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0875710529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.680086163 A.U. after 13 cycles Convg = 0.3074D-08 -V/T = 2.0021 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 -0.007102841 -0.001971560 -0.002653082 2 6 0.000900253 0.000055034 0.005094152 3 1 0.000150902 -0.003703892 0.001352329 4 1 0.000424386 -0.000176077 0.000246298 5 1 -0.007236117 -0.000697597 -0.000119212 6 6 -0.004041477 -0.005498557 -0.003563601 7 1 -0.002145791 -0.003431158 0.006010848 8 1 0.006017193 0.001527618 -0.002228172 9 6 0.003281336 0.006310201 -0.004149165 10 1 -0.002771978 -0.000821240 -0.002088146 11 1 0.002670512 0.005041342 0.004056582 12 6 0.008375585 -0.001985221 0.002943257 13 6 0.000635354 -0.000877045 0.000611947 14 1 0.001240626 0.006215875 -0.005694428 15 1 0.000287845 -0.000043789 -0.000039369 16 1 -0.000685789 0.000056068 0.000219761 ------------------------------------------------------------------- Cartesian Forces: Max 0.008375585 RMS 0.003533055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028702392 RMS 0.006321186 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= -6.73D-03 DEPred=-4.40D-02 R= 1.53D-01 Trust test= 1.53D-01 RLast= 4.70D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00634 0.00718 0.01661 0.01753 Eigenvalues --- 0.03098 0.03194 0.03195 0.03198 0.03232 Eigenvalues --- 0.03983 0.05360 0.05485 0.10117 0.10894 Eigenvalues --- 0.13401 0.14097 0.15962 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16125 0.21969 0.22008 Eigenvalues --- 0.22100 0.26834 0.30819 0.31354 0.35361 Eigenvalues --- 0.35372 0.35439 0.35440 0.35981 0.36520 Eigenvalues --- 0.36594 0.36633 0.36799 0.36799 0.49830 Eigenvalues --- 0.62833 0.62886 RFO step: Lambda=-7.27038464D-03 EMin= 2.56915723D-03 Quartic linear search produced a step of -0.49346. Iteration 1 RMS(Cart)= 0.22145513 RMS(Int)= 0.02012131 Iteration 2 RMS(Cart)= 0.04393208 RMS(Int)= 0.00099168 Iteration 3 RMS(Cart)= 0.00144377 RMS(Int)= 0.00060730 Iteration 4 RMS(Cart)= 0.00000166 RMS(Int)= 0.00060730 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48923 -0.00208 -0.00079 -0.00005 -0.00084 2.48840 R2 2.03281 0.00118 -0.00004 0.00173 0.00169 2.03450 R3 2.88716 -0.01095 -0.01670 0.01544 -0.00126 2.88589 R4 2.02863 0.00000 -0.00007 0.00014 0.00007 2.02870 R5 2.01511 0.00622 0.00786 -0.00723 0.00063 2.01573 R6 2.05221 0.00144 -0.00071 0.00353 0.00282 2.05503 R7 2.04924 0.00016 0.00021 -0.00021 0.00001 2.04925 R8 2.97922 -0.01429 -0.01993 0.01223 -0.00770 2.97152 R9 2.05063 -0.00008 -0.00048 0.00085 0.00037 2.05100 R10 2.04869 0.00032 0.00100 -0.00156 -0.00056 2.04814 R11 2.87093 -0.00540 -0.00862 0.00839 -0.00024 2.87069 R12 2.48808 0.00081 -0.00021 0.00111 0.00090 2.48898 R13 2.01220 0.00758 0.01012 -0.00989 0.00023 2.01243 R14 2.02848 -0.00011 0.00001 -0.00017 -0.00016 2.02832 R15 2.03163 0.00001 -0.00030 0.00061 0.00031 2.03194 A1 2.03892 0.00917 0.02341 -0.01852 0.00424 2.04316 A2 2.26330 -0.01199 -0.04523 0.05899 0.01312 2.27641 A3 1.97911 0.00284 0.02272 -0.03763 -0.01555 1.96356 A4 2.11229 0.00035 0.00725 -0.01107 -0.00408 2.10820 A5 2.15126 -0.00160 -0.01213 0.01696 0.00457 2.15582 A6 2.01861 0.00137 0.00539 -0.00460 0.00052 2.01913 A7 1.82438 0.01395 0.04595 -0.04588 0.00109 1.82547 A8 1.89619 0.00327 0.00685 -0.02448 -0.01772 1.87847 A9 2.15005 -0.02870 -0.09301 0.10198 0.00905 2.15910 A10 1.87621 -0.00491 0.00387 0.00854 0.01379 1.89000 A11 1.88262 0.00272 0.00384 -0.01588 -0.01268 1.86993 A12 1.82118 0.01489 0.03818 -0.03080 0.00823 1.82941 A13 1.89477 0.00832 0.00182 -0.01399 -0.01073 1.88404 A14 1.84866 0.00251 0.02063 -0.01091 0.00857 1.85722 A15 2.06014 -0.02008 -0.04863 0.04034 -0.00811 2.05203 A16 1.87925 -0.00340 0.00237 0.00612 0.00887 1.88813 A17 1.93117 0.00327 -0.01044 -0.01654 -0.02566 1.90551 A18 1.83991 0.01026 0.03831 -0.00631 0.03107 1.87098 A19 2.14955 0.00124 0.01081 -0.01747 -0.00674 2.14281 A20 2.06535 -0.00420 -0.01974 0.02297 0.00314 2.06850 A21 2.06812 0.00297 0.00899 -0.00516 0.00375 2.07187 A22 2.12581 -0.00014 0.00059 -0.00148 -0.00089 2.12492 A23 2.12845 0.00029 -0.00088 0.00246 0.00158 2.13002 A24 2.02892 -0.00015 0.00029 -0.00097 -0.00068 2.02824 D1 0.02444 -0.00052 -0.01403 -0.02808 -0.04229 -0.01785 D2 -3.06619 -0.00326 -0.04121 -0.05970 -0.10109 3.11590 D3 3.09560 0.00022 0.01614 0.02364 0.03996 3.13556 D4 0.00497 -0.00252 -0.01105 -0.00798 -0.01885 -0.01388 D5 -1.68195 0.00126 -0.03517 -0.20001 -0.23629 -1.91823 D6 2.60221 -0.00138 -0.06808 -0.17658 -0.24477 2.35744 D7 0.46908 -0.00283 -0.05733 -0.19067 -0.24642 0.22266 D8 1.39117 0.00222 -0.00582 -0.14924 -0.15642 1.23475 D9 -0.60786 -0.00043 -0.03873 -0.12582 -0.16491 -0.77277 D10 -2.74099 -0.00188 -0.02798 -0.13991 -0.16655 -2.90754 D11 -1.34010 0.00179 -0.02274 -0.17350 -0.19523 -1.53533 D12 2.92912 0.00050 -0.03735 -0.16841 -0.20468 2.72445 D13 0.87453 -0.00246 -0.07051 -0.17640 -0.24626 0.62827 D14 0.78436 0.00188 -0.02411 -0.17456 -0.19894 0.58541 D15 -1.22961 0.00058 -0.03872 -0.16946 -0.20839 -1.43800 D16 2.99898 -0.00238 -0.07188 -0.17746 -0.24998 2.74900 D17 2.77599 0.00443 0.00152 -0.18602 -0.18494 2.59106 D18 0.76203 0.00314 -0.01309 -0.18093 -0.19439 0.56764 D19 -1.29256 0.00018 -0.04625 -0.18893 -0.23597 -1.52854 D20 1.74688 0.00068 0.02568 0.03940 0.06578 1.81266 D21 -1.41475 0.00138 0.03063 0.05954 0.09093 -1.32382 D22 -2.33927 -0.00158 -0.01668 0.03851 0.02151 -2.31776 D23 0.78228 -0.00088 -0.01173 0.05864 0.04666 0.82894 D24 -0.31236 0.00172 0.00247 0.03408 0.03606 -0.27629 D25 2.80920 0.00243 0.00742 0.05421 0.06121 2.87041 D26 3.12454 0.00055 0.00128 0.01357 0.01481 3.13935 D27 -0.02154 0.00091 0.00185 0.01826 0.02006 -0.00148 D28 0.00302 -0.00008 -0.00353 -0.00690 -0.01038 -0.00736 D29 3.14012 0.00028 -0.00296 -0.00221 -0.00512 3.13499 Item Value Threshold Converged? Maximum Force 0.028702 0.000450 NO RMS Force 0.006321 0.000300 NO Maximum Displacement 1.041789 0.001800 NO RMS Displacement 0.254007 0.001200 NO Predicted change in Energy=-9.474449D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525544 2.250192 -2.212735 2 6 0 0.959061 2.778067 -3.277825 3 1 0 2.591845 2.105318 -2.246048 4 1 0 1.547745 3.062952 -4.129169 5 1 0 -0.090801 2.945557 -3.364684 6 6 0 0.912386 1.778181 -0.896140 7 1 0 1.251752 2.503429 -0.160310 8 1 0 1.352653 0.817004 -0.654766 9 6 0 -0.631684 1.580426 -0.673944 10 1 0 -1.046722 2.528609 -0.347350 11 1 0 -0.735702 0.868571 0.136690 12 6 0 -1.448372 1.053942 -1.841643 13 6 0 -1.874389 -0.190487 -1.910165 14 1 0 -1.681585 1.719170 -2.639872 15 1 0 -2.452320 -0.544591 -2.742433 16 1 0 -1.664787 -0.908551 -1.137747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316804 0.000000 3 H 1.076613 2.045273 0.000000 4 H 2.081776 1.073543 2.356555 0.000000 5 H 2.103114 1.066681 3.025548 1.811920 0.000000 6 C 1.527148 2.583481 2.179416 3.536495 2.909099 7 H 2.086035 3.143246 2.510906 4.019020 3.502276 8 H 2.123955 3.298654 2.393226 4.141717 3.736034 9 C 2.733148 3.277958 3.624661 4.345846 3.065325 10 H 3.189628 3.559926 4.125942 4.617243 3.192480 11 H 3.541456 4.263485 4.275460 5.312908 4.121817 12 C 3.226902 3.291042 4.194316 4.271488 2.782239 13 C 4.196189 4.325649 5.032969 5.217264 3.889933 14 H 3.278735 2.915691 4.308876 3.801621 2.135408 15 H 4.890275 4.792100 5.719442 5.562187 4.259706 16 H 4.616435 5.005564 5.332041 5.919612 4.721316 6 7 8 9 10 6 C 0.000000 7 H 1.087474 0.000000 8 H 1.084416 1.760311 0.000000 9 C 1.572460 2.159419 2.126212 0.000000 10 H 2.168505 2.306209 2.963291 1.085343 0.000000 11 H 2.147166 2.590549 2.233896 1.083828 1.756916 12 C 2.644178 3.495506 3.051320 1.519106 2.137493 13 C 3.559496 4.482402 3.606225 2.491724 3.243594 14 H 3.126143 3.920173 3.736462 2.233028 2.512747 15 H 4.486125 5.447746 4.548639 3.479807 4.142063 16 H 3.730781 4.593821 3.509381 2.734487 3.580615 11 12 13 14 15 11 H 0.000000 12 C 2.110938 0.000000 13 C 2.570569 1.317114 0.000000 14 H 3.054096 1.064934 2.053395 0.000000 15 H 3.637740 2.091565 1.073343 2.393567 0.000000 16 H 2.376037 2.096112 1.075258 3.026810 1.824197 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.782241 0.032958 -0.368358 2 6 0 -1.870375 -1.160360 0.181365 3 1 0 -2.549838 0.305964 -1.072176 4 1 0 -2.685935 -1.816447 -0.057188 5 1 0 -1.155143 -1.544446 0.873267 6 6 0 -0.738026 1.132398 -0.186628 7 1 0 -1.258804 1.917867 0.355985 8 1 0 -0.483790 1.509798 -1.170951 9 6 0 0.644648 0.912934 0.529389 10 1 0 0.502880 1.087570 1.591168 11 1 0 1.312024 1.676623 0.147196 12 6 0 1.334198 -0.426128 0.331602 13 6 0 2.366988 -0.584708 -0.470261 14 1 0 0.962817 -1.272311 0.860881 15 1 0 2.843093 -1.538408 -0.596144 16 1 0 2.781547 0.231219 -1.034692 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8949391 2.1594402 1.7803325 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8908355540 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.677842540 A.U. after 12 cycles Convg = 0.9444D-08 -V/T = 2.0020 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 -0.008048123 -0.005964418 -0.002618034 2 6 0.000235821 -0.000224108 0.002853934 3 1 0.000910907 0.000645363 0.002856683 4 1 0.000410674 0.000203081 0.000182413 5 1 -0.002886158 0.001382546 0.000860552 6 6 -0.001587093 -0.002111156 -0.003612257 7 1 0.000546064 -0.005451302 0.005127668 8 1 0.006282941 0.002186264 -0.000682500 9 6 -0.000648018 0.010466261 -0.010162440 10 1 -0.002161165 -0.000888966 0.000001779 11 1 0.000404474 0.003674589 0.002442513 12 6 0.008379155 -0.009592170 0.005671404 13 6 -0.000925805 -0.000158616 -0.000335922 14 1 -0.000621687 0.005704917 -0.002380275 15 1 -0.000110217 -0.000214482 -0.000030138 16 1 -0.000181769 0.000342198 -0.000175381 ------------------------------------------------------------------- Cartesian Forces: Max 0.010466261 RMS 0.003898945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018011461 RMS 0.003744064 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= 2.24D-03 DEPred=-9.47D-03 R=-2.37D-01 Trust test=-2.37D-01 RLast= 8.41D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.00474 0.00641 0.01664 0.01809 Eigenvalues --- 0.03078 0.03194 0.03194 0.03195 0.03331 Eigenvalues --- 0.04041 0.05334 0.05528 0.10059 0.10985 Eigenvalues --- 0.13419 0.13605 0.15893 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16021 0.21411 0.22007 Eigenvalues --- 0.22060 0.25137 0.29367 0.31192 0.31354 Eigenvalues --- 0.35370 0.35429 0.35440 0.35471 0.36492 Eigenvalues --- 0.36521 0.36632 0.36791 0.36799 0.36895 Eigenvalues --- 0.62828 0.62834 RFO step: Lambda=-1.26051976D-02 EMin= 1.82464153D-03 Quartic linear search produced a step of -0.94116. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.21214767 RMS(Int)= 0.04298553 Iteration 2 RMS(Cart)= 0.10762492 RMS(Int)= 0.00229035 Iteration 3 RMS(Cart)= 0.00433074 RMS(Int)= 0.00033005 Iteration 4 RMS(Cart)= 0.00000851 RMS(Int)= 0.00033001 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48840 -0.00164 0.00079 -0.00227 -0.00149 2.48691 R2 2.03450 0.00073 -0.00159 0.00180 0.00021 2.03471 R3 2.88589 -0.00855 0.00119 -0.02472 -0.02353 2.86236 R4 2.02870 0.00013 -0.00006 0.00016 0.00010 2.02880 R5 2.01573 0.00299 -0.00059 0.00958 0.00899 2.02472 R6 2.05503 0.00000 -0.00265 0.00098 -0.00167 2.05336 R7 2.04925 0.00046 -0.00001 0.00077 0.00076 2.05001 R8 2.97152 -0.00594 0.00725 -0.02719 -0.01994 2.95157 R9 2.05100 0.00005 -0.00035 -0.00007 -0.00041 2.05059 R10 2.04814 -0.00063 0.00052 -0.00045 0.00007 2.04821 R11 2.87069 -0.00427 0.00022 -0.01233 -0.01211 2.85859 R12 2.48898 0.00045 -0.00085 0.00067 -0.00018 2.48881 R13 2.01243 0.00548 -0.00022 0.01419 0.01397 2.02640 R14 2.02832 0.00015 0.00015 0.00012 0.00027 2.02860 R15 2.03194 -0.00039 -0.00029 -0.00055 -0.00084 2.03110 A1 2.04316 0.00484 -0.00399 0.02808 0.02375 2.06691 A2 2.27641 -0.00485 -0.01234 -0.03194 -0.04459 2.23182 A3 1.96356 0.00002 0.01464 0.00399 0.01834 1.98190 A4 2.10820 -0.00004 0.00384 0.00162 0.00559 2.11380 A5 2.15582 -0.00064 -0.00430 -0.00666 -0.01083 2.14499 A6 2.01913 0.00069 -0.00049 0.00499 0.00462 2.02375 A7 1.82547 0.00814 -0.00102 0.04653 0.04535 1.87082 A8 1.87847 0.00188 0.01668 0.00106 0.01855 1.89702 A9 2.15910 -0.01801 -0.00852 -0.08709 -0.09499 2.06411 A10 1.89000 -0.00494 -0.01298 -0.01716 -0.03092 1.85908 A11 1.86993 0.00289 0.01194 0.00135 0.01367 1.88360 A12 1.82941 0.01030 -0.00774 0.05763 0.05007 1.87948 A13 1.88404 0.00446 0.01010 0.02175 0.03264 1.91669 A14 1.85722 0.00119 -0.00806 0.00460 -0.00383 1.85340 A15 2.05203 -0.00867 0.00763 -0.04996 -0.04202 2.01001 A16 1.88813 -0.00241 -0.00835 -0.00815 -0.01671 1.87142 A17 1.90551 0.00242 0.02415 0.00332 0.02815 1.93366 A18 1.87098 0.00313 -0.02924 0.03026 0.00041 1.87138 A19 2.14281 0.00318 0.00634 0.00998 0.01629 2.15911 A20 2.06850 -0.00437 -0.00296 -0.02119 -0.02418 2.04431 A21 2.07187 0.00120 -0.00353 0.01123 0.00766 2.07953 A22 2.12492 0.00029 0.00084 0.00072 0.00156 2.12648 A23 2.13002 -0.00020 -0.00148 -0.00029 -0.00177 2.12825 A24 2.02824 -0.00009 0.00064 -0.00043 0.00021 2.02845 D1 -0.01785 0.00060 0.03980 0.00443 0.04455 0.02670 D2 3.11590 0.00194 0.09514 -0.00294 0.09252 -3.07476 D3 3.13556 -0.00113 -0.03761 -0.01138 -0.04931 3.08625 D4 -0.01388 0.00020 0.01774 -0.01876 -0.00134 -0.01521 D5 -1.91823 0.00160 0.22238 0.02973 0.25237 -1.66586 D6 2.35744 0.00255 0.23037 0.02679 0.25693 2.61437 D7 0.22266 0.00021 0.23192 0.01209 0.24329 0.46595 D8 1.23475 -0.00011 0.14722 0.01434 0.16228 1.39703 D9 -0.77277 0.00085 0.15520 0.01141 0.16684 -0.60593 D10 -2.90754 -0.00149 0.15675 -0.00329 0.15320 -2.75434 D11 -1.53533 0.00109 0.18374 0.09319 0.27660 -1.25873 D12 2.72445 0.00112 0.19263 0.08976 0.28206 3.00651 D13 0.62827 0.00171 0.23177 0.07903 0.31014 0.93840 D14 0.58541 0.00164 0.18724 0.09383 0.28120 0.86661 D15 -1.43800 0.00167 0.19613 0.09039 0.28666 -1.15134 D16 2.74900 0.00226 0.23527 0.07967 0.31473 3.06374 D17 2.59106 0.00206 0.17406 0.10164 0.27623 2.86729 D18 0.56764 0.00209 0.18295 0.09821 0.28170 0.84934 D19 -1.52854 0.00268 0.22209 0.08749 0.30977 -1.21877 D20 1.81266 -0.00071 -0.06191 0.00936 -0.05241 1.76025 D21 -1.32382 -0.00137 -0.08558 0.00423 -0.08101 -1.40483 D22 -2.31776 0.00084 -0.02025 0.00381 -0.01681 -2.33457 D23 0.82894 0.00018 -0.04392 -0.00132 -0.04541 0.78353 D24 -0.27629 0.00098 -0.03394 0.01251 -0.02150 -0.29779 D25 2.87041 0.00032 -0.05761 0.00737 -0.05010 2.82031 D26 3.13935 -0.00034 -0.01393 -0.00176 -0.01585 3.12350 D27 -0.00148 -0.00019 -0.01888 0.00208 -0.01696 -0.01844 D28 -0.00736 0.00031 0.00977 0.00329 0.01321 0.00585 D29 3.13499 0.00046 0.00482 0.00713 0.01210 -3.13609 Item Value Threshold Converged? Maximum Force 0.018011 0.000450 NO RMS Force 0.003744 0.000300 NO Maximum Displacement 0.976119 0.001800 NO RMS Displacement 0.280575 0.001200 NO Predicted change in Energy=-6.252535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.498790 2.179420 -2.257693 2 6 0 0.973540 3.022551 -3.120911 3 1 0 2.502497 1.829330 -2.428987 4 1 0 1.518796 3.338035 -3.990263 5 1 0 0.005268 3.462097 -2.989652 6 6 0 0.899390 1.686194 -0.957020 7 1 0 1.293047 2.315076 -0.163156 8 1 0 1.263725 0.682623 -0.764828 9 6 0 -0.656504 1.660012 -0.822628 10 1 0 -1.034998 2.672901 -0.731565 11 1 0 -0.870753 1.152208 0.110646 12 6 0 -1.384174 0.911276 -1.917227 13 6 0 -1.851162 -0.312475 -1.779764 14 1 0 -1.538418 1.428138 -2.844021 15 1 0 -2.377896 -0.809903 -2.571907 16 1 0 -1.726522 -0.869694 -0.869163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316018 0.000000 3 H 1.076724 2.059186 0.000000 4 H 2.084367 1.073595 2.383578 0.000000 5 H 2.100387 1.071437 3.035856 1.818620 0.000000 6 C 1.514695 2.544361 2.181084 3.508961 2.843391 7 H 2.108985 3.057927 2.613945 3.967890 3.311058 8 H 2.127041 3.333256 2.370426 4.185655 3.776112 9 C 2.640925 3.129802 3.548006 4.193042 2.895072 10 H 2.998778 3.140932 4.013318 4.193254 2.608436 11 H 3.504130 4.164440 4.276336 5.225441 3.964195 12 C 3.167899 3.386023 4.026281 4.314379 3.096342 13 C 4.202396 4.571653 4.895219 5.437751 4.376934 14 H 3.183211 2.988102 4.081937 3.782609 2.557570 15 H 4.905454 5.120667 5.550155 5.865265 4.909579 16 H 4.650564 5.245024 5.253798 6.162656 5.124449 6 7 8 9 10 6 C 0.000000 7 H 1.086591 0.000000 8 H 1.084819 1.740049 0.000000 9 C 1.561906 2.159805 2.155436 0.000000 10 H 2.183180 2.422998 3.040795 1.085124 0.000000 11 H 2.135055 2.471692 2.354349 1.083867 1.746082 12 C 2.595604 3.494987 2.896839 1.512699 2.151986 13 C 3.498159 4.404940 3.423862 2.496802 3.267616 14 H 3.093585 3.998861 3.568030 2.217558 2.503065 15 H 4.424812 5.389193 4.330655 3.481903 4.161750 16 H 3.665473 4.445110 3.370779 2.747092 3.612079 11 12 13 14 15 11 H 0.000000 12 C 2.105687 0.000000 13 C 2.584598 1.317019 0.000000 14 H 3.041705 1.072326 2.064022 0.000000 15 H 3.649308 2.092498 1.073487 2.405743 0.000000 16 H 2.404257 2.094634 1.074812 3.035700 1.824061 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.704949 0.064309 -0.507699 2 6 0 -2.028339 -0.994699 0.203513 3 1 0 -2.280589 0.283999 -1.390710 4 1 0 -2.830107 -1.641822 -0.098160 5 1 0 -1.543843 -1.246792 1.125300 6 6 0 -0.654783 1.109826 -0.194093 7 1 0 -1.161043 1.936154 0.297397 8 1 0 -0.262702 1.499625 -1.127453 9 6 0 0.560669 0.694021 0.694351 10 1 0 0.237476 0.562882 1.721893 11 1 0 1.247487 1.532350 0.678432 12 6 0 1.324193 -0.519725 0.212572 13 6 0 2.464958 -0.453107 -0.442224 14 1 0 0.910047 -1.481455 0.443743 15 1 0 2.990061 -1.335202 -0.756153 16 1 0 2.922710 0.486515 -0.692813 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5174882 2.0512683 1.8056174 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8282516944 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685959725 A.U. after 13 cycles Convg = 0.5667D-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 0.000793880 0.001767655 0.000761828 2 6 0.000788891 0.001269912 0.001783090 3 1 -0.000632604 -0.001528245 -0.001649447 4 1 -0.000275424 -0.000220627 -0.000076814 5 1 -0.002658020 -0.001238904 -0.000289001 6 6 -0.005105777 -0.001620076 -0.001665154 7 1 0.000042592 -0.000717615 0.002260914 8 1 -0.000337299 -0.000250436 -0.001658040 9 6 0.004477823 -0.001282896 0.001691620 10 1 -0.000182974 -0.000131722 -0.002518850 11 1 -0.000191527 0.002755365 0.002654467 12 6 0.000717279 0.000172674 -0.000304872 13 6 0.000672102 0.000317522 0.000094624 14 1 0.001780320 0.000714434 -0.001277564 15 1 0.000602106 -0.000092701 -0.000171911 16 1 -0.000491367 0.000085660 0.000365110 ------------------------------------------------------------------- Cartesian Forces: Max 0.005105777 RMS 0.001561001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009152592 RMS 0.002418198 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 1 2 4 DE= -5.87D-03 DEPred=-6.25D-03 R= 9.39D-01 SS= 1.41D+00 RLast= 2.81D-01 DXNew= 2.5227D-01 8.4188D-01 Trust test= 9.39D-01 RLast= 2.81D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00304 0.00512 0.00640 0.01690 0.01894 Eigenvalues --- 0.03192 0.03195 0.03201 0.03350 0.03509 Eigenvalues --- 0.04417 0.05412 0.05864 0.09729 0.10223 Eigenvalues --- 0.13189 0.14102 0.15951 0.15999 0.16000 Eigenvalues --- 0.16000 0.16055 0.16137 0.21532 0.21952 Eigenvalues --- 0.22658 0.24252 0.27216 0.31330 0.31947 Eigenvalues --- 0.35360 0.35411 0.35441 0.35446 0.36516 Eigenvalues --- 0.36596 0.36637 0.36799 0.36800 0.37046 Eigenvalues --- 0.62822 0.62887 RFO step: Lambda=-2.71903599D-03 EMin= 3.03970902D-03 Quartic linear search produced a step of 0.54704. Iteration 1 RMS(Cart)= 0.16058760 RMS(Int)= 0.01212422 Iteration 2 RMS(Cart)= 0.01631083 RMS(Int)= 0.00041150 Iteration 3 RMS(Cart)= 0.00012406 RMS(Int)= 0.00040045 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00040045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48691 -0.00020 -0.00127 0.00193 0.00066 2.48757 R2 2.03471 0.00017 0.00104 -0.00220 -0.00116 2.03355 R3 2.86236 -0.00122 -0.01356 0.01262 -0.00095 2.86141 R4 2.02880 -0.00014 0.00009 -0.00072 -0.00063 2.02817 R5 2.02472 0.00186 0.00526 -0.00022 0.00504 2.02976 R6 2.05336 0.00125 0.00063 0.00163 0.00226 2.05562 R7 2.05001 -0.00018 0.00042 -0.00121 -0.00079 2.04922 R8 2.95157 -0.00735 -0.01512 -0.01234 -0.02746 2.92411 R9 2.05059 -0.00027 -0.00002 -0.00139 -0.00141 2.04917 R10 2.04821 0.00103 -0.00026 0.00493 0.00467 2.05288 R11 2.85859 -0.00123 -0.00675 0.00302 -0.00374 2.85485 R12 2.48881 -0.00054 0.00040 -0.00255 -0.00216 2.48665 R13 2.02640 0.00119 0.00777 -0.00548 0.00229 2.02869 R14 2.02860 -0.00013 0.00006 -0.00039 -0.00033 2.02826 R15 2.03110 0.00021 -0.00029 0.00085 0.00056 2.03166 A1 2.06691 0.00230 0.01531 -0.00701 0.00793 2.07485 A2 2.23182 -0.00565 -0.01722 -0.02756 -0.04514 2.18668 A3 1.98190 0.00341 0.00152 0.03830 0.03946 2.02136 A4 2.11380 0.00061 0.00082 0.00967 0.01012 2.12392 A5 2.14499 -0.00094 -0.00343 -0.00880 -0.01260 2.13239 A6 2.02375 0.00039 0.00281 0.00062 0.00307 2.02682 A7 1.87082 0.00331 0.02540 -0.00649 0.01848 1.88929 A8 1.89702 0.00281 0.00045 0.02649 0.02679 1.92381 A9 2.06411 -0.00914 -0.04701 -0.01985 -0.06677 1.99734 A10 1.85908 -0.00101 -0.00937 0.02130 0.01123 1.87031 A11 1.88360 0.00191 0.00054 0.01506 0.01586 1.89946 A12 1.87948 0.00270 0.03189 -0.03178 0.00009 1.87957 A13 1.91669 0.00220 0.01199 -0.02526 -0.01461 1.90207 A14 1.85340 0.00297 0.00259 0.03893 0.04234 1.89574 A15 2.01001 -0.00915 -0.02742 -0.02411 -0.05201 1.95800 A16 1.87142 -0.00148 -0.00428 0.00709 0.00276 1.87418 A17 1.93366 0.00210 0.00136 -0.00581 -0.00603 1.92763 A18 1.87138 0.00386 0.01722 0.01472 0.03268 1.90407 A19 2.15911 -0.00008 0.00523 0.00030 0.00506 2.16417 A20 2.04431 -0.00089 -0.01151 0.00192 -0.01005 2.03426 A21 2.07953 0.00099 0.00625 -0.00104 0.00474 2.08427 A22 2.12648 -0.00014 0.00037 -0.00075 -0.00039 2.12609 A23 2.12825 0.00010 -0.00011 -0.00066 -0.00078 2.12747 A24 2.02845 0.00004 -0.00026 0.00141 0.00114 2.02960 D1 0.02670 -0.00029 0.00124 -0.01451 -0.01304 0.01367 D2 -3.07476 -0.00241 -0.00469 -0.06091 -0.06537 -3.14013 D3 3.08625 0.00082 -0.00512 0.04721 0.04186 3.12811 D4 -0.01521 -0.00130 -0.01104 0.00080 -0.01047 -0.02568 D5 -1.66586 0.00038 0.00880 0.02981 0.03892 -1.62694 D6 2.61437 -0.00154 0.00665 -0.00486 0.00142 2.61578 D7 0.46595 -0.00075 -0.00171 0.03059 0.02846 0.49442 D8 1.39703 0.00142 0.00321 0.08739 0.09123 1.48825 D9 -0.60593 -0.00050 0.00106 0.05272 0.05372 -0.55221 D10 -2.75434 0.00029 -0.00731 0.08816 0.08076 -2.67358 D11 -1.25873 0.00216 0.04451 0.18031 0.22435 -1.03438 D12 3.00651 0.00120 0.04233 0.16353 0.20558 -3.07110 D13 0.93840 -0.00033 0.03494 0.13229 0.16750 1.10590 D14 0.86661 0.00167 0.04500 0.17000 0.21478 1.08139 D15 -1.15134 0.00071 0.04282 0.15321 0.19601 -0.95533 D16 3.06374 -0.00082 0.03542 0.12198 0.15793 -3.06152 D17 2.86729 0.00280 0.04994 0.18635 0.23605 3.10334 D18 0.84934 0.00184 0.04776 0.16956 0.21727 1.06661 D19 -1.21877 0.00031 0.04037 0.13832 0.17920 -1.03957 D20 1.76025 0.00120 0.00731 0.04163 0.04853 1.80878 D21 -1.40483 0.00221 0.00543 0.10097 0.10581 -1.29902 D22 -2.33457 -0.00134 0.00257 -0.01700 -0.01410 -2.34867 D23 0.78353 -0.00033 0.00069 0.04234 0.04318 0.82672 D24 -0.29779 0.00026 0.00797 -0.00309 0.00521 -0.29259 D25 2.82031 0.00127 0.00608 0.05625 0.06249 2.88280 D26 3.12350 0.00103 -0.00057 0.04812 0.04768 -3.11201 D27 -0.01844 0.00100 0.00170 0.03859 0.04041 0.02198 D28 0.00585 0.00003 0.00155 -0.01238 -0.01096 -0.00511 D29 -3.13609 0.00000 0.00382 -0.02192 -0.01822 3.12887 Item Value Threshold Converged? Maximum Force 0.009153 0.000450 NO RMS Force 0.002418 0.000300 NO Maximum Displacement 0.476502 0.001800 NO RMS Displacement 0.166871 0.001200 NO Predicted change in Energy=-3.498637D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485453 2.178650 -2.263304 2 6 0 0.936049 3.118998 -3.002711 3 1 0 2.434971 1.770335 -2.562818 4 1 0 1.404802 3.477159 -3.899307 5 1 0 -0.008881 3.564272 -2.752644 6 6 0 0.905722 1.625795 -0.978374 7 1 0 1.327502 2.184964 -0.146080 8 1 0 1.199684 0.589969 -0.849618 9 6 0 -0.637903 1.690679 -0.892488 10 1 0 -0.952864 2.724610 -0.979997 11 1 0 -0.945750 1.339535 0.088358 12 6 0 -1.304250 0.844565 -1.951900 13 6 0 -1.857676 -0.326144 -1.718035 14 1 0 -1.286264 1.228544 -2.954257 15 1 0 -2.298531 -0.910547 -2.502967 16 1 0 -1.887442 -0.753594 -0.732001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316367 0.000000 3 H 1.076110 2.063774 0.000000 4 H 2.090248 1.073263 2.400145 0.000000 5 H 2.095815 1.074102 3.037541 1.822340 0.000000 6 C 1.514193 2.515654 2.206798 3.494064 2.782486 7 H 2.123117 3.030840 2.690544 3.970196 3.237682 8 H 2.145712 3.331862 2.419557 4.204586 3.732106 9 C 2.574082 2.995073 3.498415 4.050323 2.714075 10 H 2.808975 2.795515 3.859195 3.827177 2.176789 11 H 3.484993 4.032662 4.317824 5.098628 3.728066 12 C 3.107925 3.360981 3.900262 4.249931 3.117046 13 C 4.212817 4.617824 4.851361 5.465055 4.429875 14 H 3.010405 2.918021 3.780788 3.631973 2.669828 15 H 4.890717 5.191290 5.440290 5.909010 5.032776 16 H 4.724337 5.303319 5.329668 6.226553 5.124056 6 7 8 9 10 6 C 0.000000 7 H 1.087787 0.000000 8 H 1.084402 1.747946 0.000000 9 C 1.547374 2.159690 2.142458 0.000000 10 H 2.159106 2.487309 3.034329 1.084376 0.000000 11 H 2.155878 2.436676 2.458563 1.086338 1.749248 12 C 2.538119 3.461759 2.747640 1.510722 2.145376 13 C 3.463168 4.349950 3.307697 2.497389 3.266571 14 H 2.977705 3.953779 3.319220 2.210166 2.499414 15 H 4.361726 5.318385 4.150014 3.481049 4.164687 16 H 3.677493 4.394803 3.368878 2.749831 3.610102 11 12 13 14 15 11 H 0.000000 12 C 2.129829 0.000000 13 C 2.620907 1.315877 0.000000 14 H 3.063621 1.073538 2.066836 0.000000 15 H 3.688882 2.091097 1.073311 2.409161 0.000000 16 H 2.437408 2.093412 1.075110 3.037878 1.824815 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.678553 0.078399 -0.545872 2 6 0 -2.042721 -0.919620 0.231407 3 1 0 -2.178634 0.211575 -1.489374 4 1 0 -2.814227 -1.607266 -0.058104 5 1 0 -1.580650 -1.100813 1.183959 6 6 0 -0.614992 1.103437 -0.212829 7 1 0 -1.100720 1.961069 0.247405 8 1 0 -0.136437 1.455467 -1.120016 9 6 0 0.494731 0.589655 0.735279 10 1 0 0.041880 0.267749 1.666501 11 1 0 1.162215 1.414773 0.967178 12 6 0 1.294368 -0.535187 0.120796 13 6 0 2.504480 -0.391845 -0.375807 14 1 0 0.813707 -1.493770 0.070129 15 1 0 3.030849 -1.210252 -0.828734 16 1 0 3.018137 0.552431 -0.356786 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9301940 2.0510004 1.8443543 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4504887795 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688478169 A.U. after 13 cycles Convg = 0.3388D-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 0.000316628 0.000441792 -0.001774826 2 6 -0.000628329 0.000045112 -0.001185697 3 1 0.000053431 -0.000158354 0.000810766 4 1 0.000607122 0.000441956 0.000565982 5 1 0.001017056 0.000522320 -0.001232462 6 6 -0.001604545 -0.001284595 0.001359437 7 1 0.000242977 -0.000986120 0.000666557 8 1 0.001702095 0.000598741 -0.001733516 9 6 -0.001427667 0.000728491 0.002269230 10 1 -0.001760777 -0.000607437 0.000620074 11 1 0.000976055 0.000988461 -0.000774295 12 6 0.000716956 -0.000635079 -0.000472063 13 6 -0.000109163 -0.000742154 0.000854216 14 1 0.000677307 0.000549596 -0.000005985 15 1 -0.000190922 -0.000007897 0.000008053 16 1 -0.000588221 0.000105166 0.000024528 ------------------------------------------------------------------- Cartesian Forces: Max 0.002269230 RMS 0.000925813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005861000 RMS 0.001490429 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.52D-03 DEPred=-3.50D-03 R= 7.20D-01 SS= 1.41D+00 RLast= 6.57D-01 DXNew= 4.2426D-01 1.9720D+00 Trust test= 7.20D-01 RLast= 6.57D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00402 0.00607 0.00662 0.01693 0.01884 Eigenvalues --- 0.03162 0.03195 0.03232 0.03358 0.03913 Eigenvalues --- 0.04525 0.05412 0.05998 0.09270 0.09719 Eigenvalues --- 0.12839 0.14152 0.15818 0.15997 0.16000 Eigenvalues --- 0.16001 0.16061 0.16499 0.19882 0.22000 Eigenvalues --- 0.22239 0.26764 0.27592 0.31327 0.33156 Eigenvalues --- 0.35374 0.35433 0.35441 0.35487 0.36516 Eigenvalues --- 0.36616 0.36638 0.36798 0.36800 0.37215 Eigenvalues --- 0.62883 0.62922 RFO step: Lambda=-1.06613043D-03 EMin= 4.01654250D-03 Quartic linear search produced a step of -0.07482. Iteration 1 RMS(Cart)= 0.06388431 RMS(Int)= 0.00146002 Iteration 2 RMS(Cart)= 0.00189003 RMS(Int)= 0.00004259 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00004257 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48757 0.00135 -0.00005 0.00182 0.00177 2.48935 R2 2.03355 -0.00012 0.00009 -0.00020 -0.00012 2.03344 R3 2.86141 0.00338 0.00007 0.00830 0.00837 2.86978 R4 2.02817 -0.00006 0.00005 -0.00019 -0.00014 2.02803 R5 2.02976 -0.00097 -0.00038 -0.00159 -0.00197 2.02779 R6 2.05562 0.00010 -0.00017 0.00072 0.00055 2.05617 R7 2.04922 -0.00032 0.00006 -0.00080 -0.00074 2.04848 R8 2.92411 0.00186 0.00205 0.00150 0.00355 2.92766 R9 2.04917 -0.00012 0.00011 -0.00042 -0.00032 2.04885 R10 2.05288 -0.00130 -0.00035 -0.00291 -0.00326 2.04963 R11 2.85485 -0.00010 0.00028 -0.00138 -0.00110 2.85375 R12 2.48665 0.00110 0.00016 0.00140 0.00156 2.48820 R13 2.02869 0.00021 -0.00017 0.00134 0.00117 2.02986 R14 2.02826 0.00008 0.00002 0.00017 0.00020 2.02846 R15 2.03166 0.00000 -0.00004 0.00001 -0.00004 2.03163 A1 2.07485 -0.00216 -0.00059 -0.00550 -0.00608 2.06877 A2 2.18668 0.00583 0.00338 0.01845 0.02185 2.20853 A3 2.02136 -0.00368 -0.00295 -0.01304 -0.01598 2.00539 A4 2.12392 -0.00128 -0.00076 -0.00612 -0.00688 2.11703 A5 2.13239 0.00203 0.00094 0.00971 0.01065 2.14304 A6 2.02682 -0.00074 -0.00023 -0.00348 -0.00371 2.02310 A7 1.88929 -0.00127 -0.00138 0.00359 0.00211 1.89140 A8 1.92381 -0.00354 -0.00200 -0.02220 -0.02421 1.89960 A9 1.99734 0.00586 0.00500 0.01453 0.01950 2.01685 A10 1.87031 0.00042 -0.00084 -0.00454 -0.00540 1.86491 A11 1.89946 -0.00173 -0.00119 -0.00077 -0.00204 1.89742 A12 1.87957 -0.00001 -0.00001 0.00835 0.00847 1.88803 A13 1.90207 0.00165 0.00109 0.00968 0.01086 1.91293 A14 1.89574 -0.00023 -0.00317 0.00344 0.00023 1.89597 A15 1.95800 -0.00124 0.00389 -0.01286 -0.00892 1.94908 A16 1.87418 -0.00068 -0.00021 -0.00483 -0.00505 1.86913 A17 1.92763 -0.00007 0.00045 -0.00377 -0.00318 1.92446 A18 1.90407 0.00058 -0.00245 0.00874 0.00624 1.91031 A19 2.16417 -0.00025 -0.00038 0.00019 -0.00016 2.16401 A20 2.03426 -0.00067 0.00075 -0.00676 -0.00598 2.02828 A21 2.08427 0.00093 -0.00035 0.00661 0.00628 2.09055 A22 2.12609 -0.00005 0.00003 -0.00017 -0.00018 2.12591 A23 2.12747 0.00022 0.00006 0.00109 0.00111 2.12858 A24 2.02960 -0.00016 -0.00009 -0.00081 -0.00094 2.02866 D1 0.01367 -0.00052 0.00098 -0.01742 -0.01645 -0.00278 D2 -3.14013 0.00042 0.00489 -0.00622 -0.00133 -3.14146 D3 3.12811 -0.00104 -0.00313 -0.02178 -0.02490 3.10321 D4 -0.02568 -0.00010 0.00078 -0.01058 -0.00979 -0.03547 D5 -1.62694 -0.00071 -0.00291 -0.05652 -0.05943 -1.68637 D6 2.61578 0.00149 -0.00011 -0.04079 -0.04096 2.57482 D7 0.49442 0.00003 -0.00213 -0.04519 -0.04723 0.44719 D8 1.48825 -0.00120 -0.00683 -0.06067 -0.06751 1.42074 D9 -0.55221 0.00100 -0.00402 -0.04494 -0.04904 -0.60125 D10 -2.67358 -0.00046 -0.00604 -0.04935 -0.05531 -2.72889 D11 -1.03438 -0.00027 -0.01679 0.07192 0.05518 -0.97920 D12 -3.07110 -0.00024 -0.01538 0.07044 0.05508 -3.01602 D13 1.10590 -0.00003 -0.01253 0.06533 0.05276 1.15866 D14 1.08139 0.00076 -0.01607 0.08578 0.06976 1.15115 D15 -0.95533 0.00079 -0.01467 0.08430 0.06966 -0.88567 D16 -3.06152 0.00101 -0.01182 0.07919 0.06734 -2.99418 D17 3.10334 0.00035 -0.01766 0.08449 0.06684 -3.11300 D18 1.06661 0.00038 -0.01626 0.08301 0.06674 1.13336 D19 -1.03957 0.00060 -0.01341 0.07790 0.06442 -0.97515 D20 1.80878 -0.00003 -0.00363 0.08023 0.07659 1.88537 D21 -1.29902 -0.00025 -0.00792 0.07896 0.07107 -1.22795 D22 -2.34867 0.00118 0.00105 0.08106 0.08209 -2.26657 D23 0.82672 0.00097 -0.00323 0.07979 0.07657 0.90329 D24 -0.29259 0.00066 -0.00039 0.07824 0.07783 -0.21476 D25 2.88280 0.00045 -0.00468 0.07697 0.07230 2.95510 D26 -3.11201 -0.00024 -0.00357 -0.00211 -0.00570 -3.11770 D27 0.02198 0.00040 -0.00302 0.01486 0.01181 0.03379 D28 -0.00511 -0.00005 0.00082 -0.00106 -0.00022 -0.00533 D29 3.12887 0.00058 0.00136 0.01591 0.01729 -3.13702 Item Value Threshold Converged? Maximum Force 0.005861 0.000450 NO RMS Force 0.001490 0.000300 NO Maximum Displacement 0.206743 0.001800 NO RMS Displacement 0.063672 0.001200 NO Predicted change in Energy=-5.805599D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.497737 2.222953 -2.264709 2 6 0 0.953358 3.159578 -3.014160 3 1 0 2.472080 1.852606 -2.531878 4 1 0 1.463150 3.553002 -3.872682 5 1 0 -0.013805 3.577504 -2.810712 6 6 0 0.907010 1.616945 -1.003751 7 1 0 1.333080 2.130555 -0.144343 8 1 0 1.216407 0.580275 -0.935455 9 6 0 -0.637769 1.668226 -0.897868 10 1 0 -0.975005 2.694285 -0.992630 11 1 0 -0.928931 1.326856 0.089595 12 6 0 -1.297594 0.802066 -1.944251 13 6 0 -1.904827 -0.336290 -1.681347 14 1 0 -1.229434 1.148498 -2.958722 15 1 0 -2.343988 -0.935355 -2.456255 16 1 0 -1.996846 -0.713914 -0.678973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317305 0.000000 3 H 1.076048 2.060895 0.000000 4 H 2.087057 1.073187 2.388942 0.000000 5 H 2.101830 1.073060 3.038527 1.819280 0.000000 6 C 1.518624 2.534484 2.200035 3.505478 2.820780 7 H 2.128755 3.072284 2.659868 3.992591 3.319229 8 H 2.131772 3.323103 2.396687 4.186322 3.743446 9 C 2.595450 3.038834 3.517832 4.100703 2.773742 10 H 2.820424 2.832254 3.867829 3.869974 2.238169 11 H 3.497778 4.066347 4.326130 5.135895 3.783470 12 C 3.152062 3.430650 3.957194 4.348357 3.178353 13 C 4.297380 4.708153 4.967090 5.592120 4.491014 14 H 3.012237 2.968518 3.791987 3.723838 2.720244 15 H 4.976992 5.286987 5.565335 6.053587 5.091295 16 H 4.832375 5.400069 5.476456 6.354362 5.185848 6 7 8 9 10 6 C 0.000000 7 H 1.088077 0.000000 8 H 1.084009 1.744373 0.000000 9 C 1.549253 2.160045 2.150120 0.000000 10 H 2.168586 2.522823 3.045421 1.084207 0.000000 11 H 2.156440 2.411918 2.492104 1.084616 1.744476 12 C 2.531571 3.453259 2.717915 1.510139 2.142461 13 C 3.490085 4.351062 3.337446 2.497470 3.243961 14 H 2.933556 3.930857 3.224690 2.206196 2.513903 15 H 4.380981 5.316537 4.157689 3.481147 4.146155 16 H 3.737748 4.411942 3.473572 2.751289 3.571884 11 12 13 14 15 11 H 0.000000 12 C 2.132568 0.000000 13 C 2.618141 1.316701 0.000000 14 H 3.068281 1.074157 2.071819 0.000000 15 H 3.687999 2.091822 1.073417 2.416019 0.000000 16 H 2.428143 2.094773 1.075091 3.042162 1.824356 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.716520 0.100743 -0.518131 2 6 0 -2.091774 -0.916863 0.229504 3 1 0 -2.250970 0.291465 -1.432390 4 1 0 -2.912644 -1.546131 -0.056719 5 1 0 -1.607672 -1.168800 1.153425 6 6 0 -0.608234 1.091204 -0.206834 7 1 0 -1.054907 1.975131 0.243796 8 1 0 -0.151632 1.409358 -1.137085 9 6 0 0.511823 0.569006 0.727493 10 1 0 0.076383 0.217130 1.655976 11 1 0 1.168704 1.395390 0.976466 12 6 0 1.313752 -0.532087 0.075556 13 6 0 2.549937 -0.386970 -0.353967 14 1 0 0.810456 -1.472004 -0.055067 15 1 0 3.080378 -1.188254 -0.832297 16 1 0 3.087997 0.536516 -0.237837 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1368106 1.9867724 1.7915110 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5138055282 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689154404 A.U. after 11 cycles Convg = 0.5331D-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 -0.001247411 0.001452938 0.000137397 2 6 0.000094596 -0.000695485 0.000447374 3 1 0.000394362 -0.000047786 0.000694790 4 1 0.000055763 -0.000229599 -0.000254393 5 1 0.000034143 0.000190372 0.000105095 6 6 -0.000609500 -0.000035082 -0.000446623 7 1 0.000642993 -0.000104827 -0.000359376 8 1 -0.000099062 -0.000358978 0.000012579 9 6 0.000559074 0.000399492 -0.000688018 10 1 -0.000211852 0.000379235 0.000082600 11 1 0.000566117 -0.000270577 -0.000102870 12 6 -0.000377424 -0.001066713 0.000644445 13 6 -0.000929432 0.000697045 -0.000051242 14 1 0.000773474 -0.000171903 -0.000042713 15 1 0.000066276 -0.000083211 -0.000050019 16 1 0.000287884 -0.000054921 -0.000129026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001452938 RMS 0.000495651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000931008 RMS 0.000336721 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -6.76D-04 DEPred=-5.81D-04 R= 1.16D+00 SS= 1.41D+00 RLast= 3.04D-01 DXNew= 7.1352D-01 9.1189D-01 Trust test= 1.16D+00 RLast= 3.04D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00284 0.00554 0.00658 0.01700 0.01896 Eigenvalues --- 0.03178 0.03194 0.03335 0.03375 0.03874 Eigenvalues --- 0.04560 0.05396 0.05975 0.09245 0.09810 Eigenvalues --- 0.12839 0.14829 0.15864 0.15983 0.16000 Eigenvalues --- 0.16002 0.16063 0.16378 0.19992 0.21820 Eigenvalues --- 0.22331 0.26485 0.28355 0.31360 0.34831 Eigenvalues --- 0.35364 0.35403 0.35440 0.36111 0.36522 Eigenvalues --- 0.36634 0.36675 0.36799 0.36802 0.38602 Eigenvalues --- 0.62884 0.63620 RFO step: Lambda=-3.35565993D-04 EMin= 2.84056844D-03 Quartic linear search produced a step of 0.33354. Iteration 1 RMS(Cart)= 0.06869231 RMS(Int)= 0.00207482 Iteration 2 RMS(Cart)= 0.00282630 RMS(Int)= 0.00001904 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00001880 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48935 -0.00077 0.00059 -0.00183 -0.00124 2.48810 R2 2.03344 0.00020 -0.00004 0.00099 0.00095 2.03439 R3 2.86978 -0.00093 0.00279 -0.00506 -0.00227 2.86751 R4 2.02803 0.00015 -0.00005 0.00054 0.00050 2.02853 R5 2.02779 0.00006 -0.00066 0.00041 -0.00025 2.02754 R6 2.05617 -0.00008 0.00018 0.00006 0.00024 2.05641 R7 2.04848 0.00032 -0.00025 0.00126 0.00101 2.04949 R8 2.92766 -0.00076 0.00118 -0.00539 -0.00421 2.92345 R9 2.04885 0.00042 -0.00011 0.00157 0.00147 2.05032 R10 2.04963 -0.00016 -0.00109 -0.00068 -0.00177 2.04786 R11 2.85375 0.00021 -0.00037 0.00026 -0.00011 2.85364 R12 2.48820 -0.00026 0.00052 -0.00052 0.00000 2.48820 R13 2.02986 0.00003 0.00039 0.00060 0.00099 2.03085 R14 2.02846 0.00006 0.00007 0.00022 0.00028 2.02875 R15 2.03163 -0.00013 -0.00001 -0.00049 -0.00050 2.03113 A1 2.06877 0.00028 -0.00203 0.00367 0.00164 2.07041 A2 2.20853 0.00060 0.00729 0.00480 0.01208 2.22061 A3 2.00539 -0.00088 -0.00533 -0.00843 -0.01377 1.99162 A4 2.11703 -0.00021 -0.00230 -0.00214 -0.00445 2.11258 A5 2.14304 0.00014 0.00355 0.00148 0.00502 2.14806 A6 2.02310 0.00007 -0.00124 0.00068 -0.00057 2.02253 A7 1.89140 -0.00053 0.00070 -0.00812 -0.00747 1.88393 A8 1.89960 0.00038 -0.00808 0.00403 -0.00409 1.89551 A9 2.01685 -0.00030 0.00651 -0.00267 0.00383 2.02067 A10 1.86491 -0.00010 -0.00180 -0.00217 -0.00403 1.86088 A11 1.89742 0.00063 -0.00068 0.00474 0.00404 1.90146 A12 1.88803 -0.00006 0.00282 0.00419 0.00705 1.89508 A13 1.91293 -0.00027 0.00362 -0.00096 0.00266 1.91559 A14 1.89597 -0.00024 0.00008 -0.00300 -0.00293 1.89305 A15 1.94908 0.00040 -0.00298 0.00086 -0.00212 1.94696 A16 1.86913 0.00018 -0.00168 0.00126 -0.00042 1.86871 A17 1.92446 0.00010 -0.00106 0.00325 0.00220 1.92666 A18 1.91031 -0.00017 0.00208 -0.00148 0.00059 1.91090 A19 2.16401 0.00056 -0.00005 0.00357 0.00351 2.16752 A20 2.02828 -0.00053 -0.00199 -0.00447 -0.00646 2.02182 A21 2.09055 -0.00003 0.00210 0.00087 0.00297 2.09352 A22 2.12591 0.00004 -0.00006 0.00044 0.00036 2.12626 A23 2.12858 -0.00007 0.00037 -0.00059 -0.00024 2.12834 A24 2.02866 0.00003 -0.00031 0.00026 -0.00008 2.02858 D1 -0.00278 0.00025 -0.00549 0.00994 0.00446 0.00168 D2 -3.14146 0.00018 -0.00044 0.00602 0.00558 -3.13588 D3 3.10321 0.00024 -0.00831 0.01082 0.00251 3.10573 D4 -0.03547 0.00017 -0.00326 0.00690 0.00363 -0.03184 D5 -1.68637 -0.00031 -0.01982 -0.04873 -0.06854 -1.75491 D6 2.57482 -0.00010 -0.01366 -0.04393 -0.05766 2.51716 D7 0.44719 -0.00011 -0.01575 -0.05068 -0.06640 0.38078 D8 1.42074 -0.00030 -0.02252 -0.04767 -0.07016 1.35058 D9 -0.60125 -0.00010 -0.01636 -0.04287 -0.05928 -0.66054 D10 -2.72889 -0.00010 -0.01845 -0.04962 -0.06803 -2.79691 D11 -0.97920 0.00025 0.01841 0.03663 0.05505 -0.92415 D12 -3.01602 0.00033 0.01837 0.03735 0.05574 -2.96028 D13 1.15866 0.00045 0.01760 0.04066 0.05826 1.21692 D14 1.15115 -0.00017 0.02327 0.02779 0.05107 1.20223 D15 -0.88567 -0.00009 0.02323 0.02852 0.05177 -0.83391 D16 -2.99418 0.00004 0.02246 0.03183 0.05429 -2.93989 D17 -3.11300 0.00001 0.02230 0.02997 0.05225 -3.06075 D18 1.13336 0.00009 0.02226 0.03070 0.05294 1.18630 D19 -0.97515 0.00021 0.02149 0.03400 0.05547 -0.91968 D20 1.88537 0.00034 0.02555 0.07437 0.09991 1.98528 D21 -1.22795 0.00034 0.02370 0.07543 0.09913 -1.12882 D22 -2.26657 0.00033 0.02738 0.07600 0.10338 -2.16319 D23 0.90329 0.00034 0.02554 0.07706 0.10261 1.00590 D24 -0.21476 0.00050 0.02596 0.07857 0.10453 -0.11023 D25 2.95510 0.00051 0.02412 0.07963 0.10375 3.05885 D26 -3.11770 0.00010 -0.00190 0.00509 0.00318 -3.11452 D27 0.03379 -0.00024 0.00394 -0.00882 -0.00488 0.02891 D28 -0.00533 0.00008 -0.00007 0.00391 0.00385 -0.00148 D29 -3.13702 -0.00026 0.00577 -0.00999 -0.00422 -3.14124 Item Value Threshold Converged? Maximum Force 0.000931 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.252442 0.001800 NO RMS Displacement 0.068186 0.001200 NO Predicted change in Energy=-2.231917D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.509433 2.267219 -2.256548 2 6 0 0.945904 3.185471 -3.013390 3 1 0 2.511196 1.949768 -2.490344 4 1 0 1.468572 3.611539 -3.848601 5 1 0 -0.045901 3.557307 -2.842407 6 6 0 0.921117 1.605376 -1.024305 7 1 0 1.352354 2.085157 -0.147931 8 1 0 1.242708 0.569873 -1.000850 9 6 0 -0.621228 1.645223 -0.910854 10 1 0 -0.970275 2.667295 -1.014413 11 1 0 -0.901049 1.312570 0.081823 12 6 0 -1.276461 0.758420 -1.942644 13 6 0 -1.965204 -0.326475 -1.655701 14 1 0 -1.131106 1.046149 -2.967835 15 1 0 -2.395004 -0.943397 -2.422007 16 1 0 -2.130432 -0.643706 -0.642135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316647 0.000000 3 H 1.076553 2.061717 0.000000 4 H 2.084106 1.073450 2.386087 0.000000 5 H 2.103953 1.072928 3.040867 1.819065 0.000000 6 C 1.517423 2.540427 2.190029 3.507284 2.837367 7 H 2.122283 3.096247 2.616896 4.004785 3.373802 8 H 2.128122 3.313572 2.394111 4.172820 3.738530 9 C 2.595667 3.041204 3.521309 4.106583 2.778123 10 H 2.802126 2.817119 3.848878 3.856449 2.233417 11 H 3.491383 4.061938 4.320357 5.133089 3.784342 12 C 3.183742 3.460633 4.008196 4.394106 3.187102 13 C 4.377370 4.759373 5.090784 5.666356 4.491743 14 H 2.994894 2.982071 3.782974 3.757034 2.738488 15 H 5.057674 5.344058 5.696129 6.140834 5.094248 16 H 4.932386 5.454291 5.629094 6.429725 5.180249 6 7 8 9 10 6 C 0.000000 7 H 1.088204 0.000000 8 H 1.084545 1.742292 0.000000 9 C 1.547025 2.161161 2.153772 0.000000 10 H 2.169132 2.546425 3.049042 1.084983 0.000000 11 H 2.151637 2.393220 2.513856 1.083681 1.744077 12 C 2.527851 3.448463 2.696060 1.510080 2.144567 13 C 3.530093 4.369843 3.394550 2.499733 3.219284 14 H 2.881261 3.898586 3.119433 2.202281 2.543588 15 H 4.409816 5.327876 4.188392 3.482933 4.128956 16 H 3.810036 4.452047 3.602710 2.754833 3.528070 11 12 13 14 15 11 H 0.000000 12 C 2.132249 0.000000 13 C 2.614935 1.316701 0.000000 14 H 3.069906 1.074678 2.074009 0.000000 15 H 3.686524 2.092154 1.073567 2.419434 0.000000 16 H 2.421263 2.094409 1.074826 3.043541 1.824215 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.752645 0.117037 -0.484242 2 6 0 -2.101467 -0.931944 0.230966 3 1 0 -2.334822 0.363976 -1.355482 4 1 0 -2.946819 -1.533439 -0.044495 5 1 0 -1.575741 -1.239467 1.114264 6 6 0 -0.617901 1.084243 -0.202387 7 1 0 -1.043640 1.977936 0.249550 8 1 0 -0.182539 1.391580 -1.146972 9 6 0 0.511158 0.549189 0.709879 10 1 0 0.086405 0.160517 1.629502 11 1 0 1.154335 1.377862 0.981890 12 6 0 1.327275 -0.515299 0.016219 13 6 0 2.593554 -0.376909 -0.317077 14 1 0 0.804043 -1.421563 -0.228416 15 1 0 3.131274 -1.150463 -0.831875 16 1 0 3.147662 0.515164 -0.088115 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3446861 1.9490520 1.7553757 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1547154709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689430745 A.U. after 12 cycles Convg = 0.3479D-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 0.000097819 -0.000072967 0.000688074 2 6 0.000006710 -0.000227433 -0.000141058 3 1 0.000178857 0.000379463 -0.000203088 4 1 -0.000130547 -0.000048096 -0.000119923 5 1 -0.000114543 -0.000235153 0.000253606 6 6 0.000334658 0.001196842 -0.000604405 7 1 0.000126135 0.000011262 -0.000080242 8 1 -0.000719174 -0.000416470 0.000219566 9 6 0.000492559 -0.000128676 -0.000255474 10 1 0.000199552 -0.000002168 -0.000104805 11 1 -0.000352762 -0.000498255 0.000374843 12 6 -0.000327786 -0.000193115 0.000351020 13 6 -0.000122978 0.000452159 -0.000360021 14 1 0.000292453 -0.000371912 -0.000040916 15 1 -0.000127987 0.000206369 -0.000001505 16 1 0.000167034 -0.000051850 0.000024328 ------------------------------------------------------------------- Cartesian Forces: Max 0.001196842 RMS 0.000336528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001202491 RMS 0.000349081 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -2.76D-04 DEPred=-2.23D-04 R= 1.24D+00 SS= 1.41D+00 RLast= 3.40D-01 DXNew= 1.2000D+00 1.0191D+00 Trust test= 1.24D+00 RLast= 3.40D-01 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 -1 0 0 Eigenvalues --- 0.00183 0.00520 0.00668 0.01714 0.01904 Eigenvalues --- 0.03176 0.03205 0.03344 0.03372 0.03877 Eigenvalues --- 0.04666 0.05398 0.05956 0.09290 0.10163 Eigenvalues --- 0.12887 0.14765 0.15870 0.15999 0.16001 Eigenvalues --- 0.16021 0.16082 0.17089 0.20109 0.22198 Eigenvalues --- 0.22351 0.27008 0.28890 0.31357 0.34825 Eigenvalues --- 0.35379 0.35437 0.35604 0.36174 0.36514 Eigenvalues --- 0.36640 0.36681 0.36798 0.36809 0.38573 Eigenvalues --- 0.62965 0.63442 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.32712141D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44578 -0.44578 Iteration 1 RMS(Cart)= 0.05916013 RMS(Int)= 0.00155377 Iteration 2 RMS(Cart)= 0.00219001 RMS(Int)= 0.00000583 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000565 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000565 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48810 -0.00025 -0.00055 -0.00038 -0.00093 2.48717 R2 2.03439 0.00010 0.00043 0.00066 0.00108 2.03547 R3 2.86751 -0.00046 -0.00101 -0.00136 -0.00237 2.86514 R4 2.02853 0.00001 0.00022 0.00000 0.00022 2.02874 R5 2.02754 0.00006 -0.00011 -0.00002 -0.00014 2.02740 R6 2.05641 -0.00001 0.00011 0.00049 0.00060 2.05700 R7 2.04949 0.00019 0.00045 0.00061 0.00106 2.05055 R8 2.92345 -0.00024 -0.00188 -0.00109 -0.00297 2.92049 R9 2.05032 -0.00006 0.00065 -0.00039 0.00026 2.05058 R10 2.04786 0.00059 -0.00079 0.00172 0.00094 2.04880 R11 2.85364 0.00005 -0.00005 -0.00047 -0.00052 2.85311 R12 2.48820 -0.00053 0.00000 -0.00076 -0.00076 2.48745 R13 2.03085 -0.00002 0.00044 0.00045 0.00089 2.03174 R14 2.02875 -0.00007 0.00013 -0.00024 -0.00011 2.02864 R15 2.03113 0.00001 -0.00022 0.00007 -0.00015 2.03098 A1 2.07041 0.00020 0.00073 -0.00082 -0.00009 2.07032 A2 2.22061 -0.00120 0.00539 -0.00087 0.00451 2.22513 A3 1.99162 0.00100 -0.00614 0.00170 -0.00443 1.98719 A4 2.11258 0.00037 -0.00198 0.00130 -0.00068 2.11190 A5 2.14806 -0.00055 0.00224 -0.00200 0.00024 2.14830 A6 2.02253 0.00017 -0.00025 0.00070 0.00045 2.02298 A7 1.88393 0.00022 -0.00333 0.00177 -0.00157 1.88236 A8 1.89551 0.00074 -0.00182 0.00165 -0.00020 1.89531 A9 2.02067 -0.00090 0.00171 0.00129 0.00299 2.02366 A10 1.86088 -0.00001 -0.00180 -0.00246 -0.00428 1.85660 A11 1.90146 0.00031 0.00180 -0.00009 0.00171 1.90317 A12 1.89508 -0.00031 0.00314 -0.00246 0.00068 1.89576 A13 1.91559 -0.00056 0.00118 -0.00260 -0.00141 1.91417 A14 1.89305 0.00032 -0.00130 0.00453 0.00323 1.89627 A15 1.94696 0.00053 -0.00094 0.00312 0.00217 1.94914 A16 1.86871 0.00018 -0.00019 -0.00071 -0.00090 1.86781 A17 1.92666 -0.00013 0.00098 -0.00231 -0.00133 1.92533 A18 1.91090 -0.00035 0.00026 -0.00206 -0.00181 1.90909 A19 2.16752 0.00036 0.00157 0.00130 0.00286 2.17038 A20 2.02182 -0.00003 -0.00288 0.00039 -0.00250 2.01932 A21 2.09352 -0.00033 0.00132 -0.00149 -0.00018 2.09334 A22 2.12626 -0.00007 0.00016 -0.00072 -0.00057 2.12570 A23 2.12834 -0.00002 -0.00011 0.00021 0.00010 2.12843 A24 2.02858 0.00009 -0.00003 0.00050 0.00046 2.02904 D1 0.00168 0.00005 0.00199 0.00064 0.00263 0.00430 D2 -3.13588 -0.00013 0.00249 -0.00011 0.00238 -3.13351 D3 3.10573 0.00021 0.00112 0.00098 0.00210 3.10782 D4 -0.03184 0.00003 0.00162 0.00023 0.00185 -0.02999 D5 -1.75491 -0.00014 -0.03055 -0.03985 -0.07039 -1.82530 D6 2.51716 -0.00063 -0.02570 -0.03874 -0.06445 2.45271 D7 0.38078 -0.00017 -0.02960 -0.03771 -0.06731 0.31347 D8 1.35058 0.00001 -0.03128 -0.03957 -0.07083 1.27974 D9 -0.66054 -0.00049 -0.02643 -0.03845 -0.06489 -0.72543 D10 -2.79691 -0.00003 -0.03033 -0.03742 -0.06775 -2.86466 D11 -0.92415 0.00007 0.02454 -0.00255 0.02199 -0.90216 D12 -2.96028 -0.00002 0.02485 -0.00284 0.02202 -2.93826 D13 1.21692 -0.00012 0.02597 -0.00519 0.02078 1.23770 D14 1.20223 -0.00002 0.02277 0.00061 0.02338 1.22560 D15 -0.83391 -0.00011 0.02308 0.00032 0.02341 -0.81050 D16 -2.93989 -0.00022 0.02420 -0.00203 0.02217 -2.91772 D17 -3.06075 -0.00003 0.02329 -0.00369 0.01960 -3.04116 D18 1.18630 -0.00012 0.02360 -0.00398 0.01962 1.20592 D19 -0.91968 -0.00023 0.02473 -0.00633 0.01839 -0.90130 D20 1.98528 0.00056 0.04454 0.05262 0.09716 2.08243 D21 -1.12882 0.00050 0.04419 0.04387 0.08806 -1.04076 D22 -2.16319 0.00012 0.04609 0.04983 0.09591 -2.06728 D23 1.00590 0.00006 0.04574 0.04107 0.08682 1.09271 D24 -0.11023 0.00005 0.04660 0.04634 0.09294 -0.01729 D25 3.05885 -0.00001 0.04625 0.03759 0.08384 -3.14049 D26 -3.11452 -0.00022 0.00142 -0.01352 -0.01210 -3.12662 D27 0.02891 -0.00018 -0.00218 -0.00647 -0.00865 0.02025 D28 -0.00148 -0.00015 0.00171 -0.00440 -0.00268 -0.00416 D29 -3.14124 -0.00011 -0.00188 0.00265 0.00077 -3.14047 Item Value Threshold Converged? Maximum Force 0.001202 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.205826 0.001800 NO RMS Displacement 0.058883 0.001200 NO Predicted change in Energy=-9.889807D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519838 2.300419 -2.246156 2 6 0 0.924718 3.180628 -3.022894 3 1 0 2.546730 2.045352 -2.447729 4 1 0 1.445828 3.635100 -3.844138 5 1 0 -0.092350 3.492150 -2.883079 6 6 0 0.941913 1.602640 -1.030477 7 1 0 1.374072 2.063754 -0.144200 8 1 0 1.276562 0.570428 -1.032349 9 6 0 -0.598607 1.621688 -0.908548 10 1 0 -0.960303 2.640008 -1.006994 11 1 0 -0.872013 1.282431 0.084222 12 6 0 -1.250672 0.731916 -1.939383 13 6 0 -2.012023 -0.302838 -1.652542 14 1 0 -1.044981 0.978747 -2.965400 15 1 0 -2.444738 -0.916588 -2.419671 16 1 0 -2.239350 -0.578045 -0.638805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316153 0.000000 3 H 1.077125 2.061696 0.000000 4 H 2.083362 1.073565 2.385213 0.000000 5 H 2.103578 1.072856 3.040969 1.819357 0.000000 6 C 1.516169 2.541667 2.186329 3.507351 2.841141 7 H 2.120255 3.120290 2.584901 4.020426 3.419381 8 H 2.127294 3.301395 2.406663 4.162574 3.719621 9 C 2.595704 3.036655 3.527281 4.105025 2.766531 10 H 2.793196 2.812370 3.837787 3.850852 2.235885 11 H 3.491119 4.060242 4.322109 5.132198 3.780953 12 C 3.198443 3.450002 4.050160 4.396326 3.138657 13 C 4.427569 4.757820 5.189272 5.680421 4.427335 14 H 2.973622 2.954878 3.782330 3.746001 2.689141 15 H 5.108533 5.338941 5.804191 6.154955 5.018511 16 H 5.000063 5.461029 5.749868 6.450216 5.119850 6 7 8 9 10 6 C 0.000000 7 H 1.088519 0.000000 8 H 1.085107 1.740213 0.000000 9 C 1.545455 2.161276 2.153308 0.000000 10 H 2.166820 2.554562 3.047519 1.085123 0.000000 11 H 2.153002 2.389046 2.523897 1.084177 1.744008 12 C 2.528182 3.447573 2.689926 1.509803 2.143474 13 C 3.569811 4.397896 3.458616 2.501014 3.191112 14 H 2.842696 3.871463 3.048438 2.200741 2.569497 15 H 4.443623 5.351964 4.240749 3.483467 4.104703 16 H 3.876756 4.503394 3.719611 2.757468 3.482441 11 12 13 14 15 11 H 0.000000 12 C 2.131063 0.000000 13 C 2.613245 1.316301 0.000000 14 H 3.069583 1.075149 2.073939 0.000000 15 H 3.684920 2.091419 1.073508 2.418560 0.000000 16 H 2.419453 2.094035 1.074746 3.043544 1.824357 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.781342 0.119348 -0.450698 2 6 0 -2.077732 -0.963249 0.236611 3 1 0 -2.420244 0.400773 -1.270943 4 1 0 -2.934914 -1.559405 -0.013144 5 1 0 -1.495870 -1.305126 1.070624 6 6 0 -0.639059 1.085255 -0.203752 7 1 0 -1.054121 1.984343 0.248177 8 1 0 -0.227371 1.386351 -1.161516 9 6 0 0.511190 0.559335 0.684374 10 1 0 0.105926 0.159310 1.608079 11 1 0 1.150568 1.392677 0.953029 12 6 0 1.329612 -0.491088 -0.027175 13 6 0 2.614954 -0.380275 -0.288449 14 1 0 0.791700 -1.367258 -0.341694 15 1 0 3.154404 -1.148172 -0.809741 16 1 0 3.184179 0.480538 0.011657 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4095290 1.9424538 1.7372744 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0689200025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689558673 A.U. after 11 cycles Convg = 0.3221D-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 0.001082039 -0.000451297 0.001017295 2 6 -0.000331757 0.000199968 -0.000459538 3 1 -0.000187454 0.000329904 -0.000388715 4 1 -0.000196789 -0.000026369 -0.000024331 5 1 -0.000112880 -0.000257039 0.000188873 6 6 0.000637659 0.000599968 0.000224532 7 1 -0.000161453 0.000203687 -0.000262800 8 1 -0.000589076 -0.000398515 0.000026399 9 6 0.000169728 -0.000159413 0.000115113 10 1 0.000175804 0.000152088 -0.000175835 11 1 -0.000127259 -0.000293114 0.000130047 12 6 -0.000313547 0.000455527 -0.000399455 13 6 -0.000291112 0.000193743 -0.000202013 14 1 0.000027788 -0.000426547 0.000150875 15 1 0.000027321 0.000031472 0.000000217 16 1 0.000190988 -0.000154063 0.000059336 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082039 RMS 0.000349141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001587583 RMS 0.000364496 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 7 8 DE= -1.28D-04 DEPred=-9.89D-05 R= 1.29D+00 SS= 1.41D+00 RLast= 2.86D-01 DXNew= 1.7139D+00 8.5660D-01 Trust test= 1.29D+00 RLast= 2.86D-01 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00153 0.00505 0.00646 0.01711 0.01924 Eigenvalues --- 0.03142 0.03232 0.03355 0.03370 0.03857 Eigenvalues --- 0.04662 0.05397 0.05938 0.09323 0.10056 Eigenvalues --- 0.12927 0.14782 0.15857 0.16000 0.16003 Eigenvalues --- 0.16020 0.16098 0.16636 0.19872 0.22084 Eigenvalues --- 0.22385 0.27028 0.28246 0.31417 0.34633 Eigenvalues --- 0.35384 0.35436 0.35593 0.35764 0.36562 Eigenvalues --- 0.36640 0.36670 0.36804 0.36807 0.37885 Eigenvalues --- 0.62908 0.63720 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.04032401D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.68447 -0.99920 0.31473 Iteration 1 RMS(Cart)= 0.03204805 RMS(Int)= 0.00045297 Iteration 2 RMS(Cart)= 0.00062776 RMS(Int)= 0.00000544 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000544 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48717 0.00041 -0.00025 0.00112 0.00087 2.48804 R2 2.03547 -0.00018 0.00044 -0.00080 -0.00036 2.03511 R3 2.86514 -0.00027 -0.00091 -0.00060 -0.00150 2.86364 R4 2.02874 -0.00009 -0.00001 -0.00030 -0.00030 2.02844 R5 2.02740 0.00006 -0.00001 -0.00009 -0.00011 2.02730 R6 2.05700 -0.00019 0.00033 -0.00087 -0.00053 2.05647 R7 2.05055 0.00020 0.00041 0.00077 0.00118 2.05173 R8 2.92049 0.00011 -0.00071 0.00122 0.00051 2.92100 R9 2.05058 0.00010 -0.00028 0.00097 0.00069 2.05127 R10 2.04880 0.00024 0.00120 -0.00070 0.00049 2.04929 R11 2.85311 0.00036 -0.00032 0.00193 0.00160 2.85472 R12 2.48745 -0.00004 -0.00052 0.00062 0.00010 2.48755 R13 2.03174 -0.00024 0.00030 -0.00087 -0.00057 2.03116 R14 2.02864 -0.00003 -0.00017 0.00008 -0.00009 2.02855 R15 2.03098 0.00006 0.00005 0.00010 0.00015 2.03113 A1 2.07032 0.00028 -0.00058 0.00048 -0.00010 2.07022 A2 2.22513 -0.00159 -0.00071 -0.00308 -0.00380 2.22133 A3 1.98719 0.00131 0.00130 0.00280 0.00409 1.99129 A4 2.11190 0.00042 0.00093 0.00107 0.00200 2.11390 A5 2.14830 -0.00053 -0.00142 -0.00103 -0.00245 2.14585 A6 2.02298 0.00011 0.00049 -0.00003 0.00046 2.02344 A7 1.88236 0.00032 0.00127 -0.00195 -0.00068 1.88168 A8 1.89531 0.00065 0.00115 0.00127 0.00244 1.89775 A9 2.02366 -0.00107 0.00084 -0.00218 -0.00134 2.02232 A10 1.85660 0.00009 -0.00166 0.00318 0.00153 1.85814 A11 1.90317 0.00022 -0.00010 -0.00037 -0.00048 1.90270 A12 1.89576 -0.00011 -0.00175 0.00054 -0.00121 1.89455 A13 1.91417 -0.00041 -0.00180 0.00004 -0.00177 1.91241 A14 1.89627 0.00003 0.00313 -0.00340 -0.00027 1.89600 A15 1.94914 0.00056 0.00215 0.00363 0.00578 1.95492 A16 1.86781 0.00020 -0.00048 0.00058 0.00009 1.86790 A17 1.92533 -0.00020 -0.00160 0.00003 -0.00158 1.92375 A18 1.90909 -0.00019 -0.00143 -0.00106 -0.00250 1.90659 A19 2.17038 0.00007 0.00085 -0.00022 0.00062 2.17100 A20 2.01932 0.00024 0.00032 0.00149 0.00180 2.02112 A21 2.09334 -0.00031 -0.00106 -0.00136 -0.00243 2.09091 A22 2.12570 -0.00004 -0.00050 0.00005 -0.00046 2.12524 A23 2.12843 0.00001 0.00014 0.00024 0.00037 2.12881 A24 2.02904 0.00002 0.00034 -0.00024 0.00009 2.02913 D1 0.00430 -0.00004 0.00039 -0.00270 -0.00231 0.00200 D2 -3.13351 -0.00021 -0.00013 -0.00276 -0.00288 -3.13639 D3 3.10782 0.00020 0.00064 0.00456 0.00521 3.11303 D4 -0.02999 0.00002 0.00012 0.00451 0.00463 -0.02536 D5 -1.82530 -0.00001 -0.02661 -0.01758 -0.04421 -1.86951 D6 2.45271 -0.00061 -0.02597 -0.02094 -0.04690 2.40581 D7 0.31347 -0.00021 -0.02517 -0.02111 -0.04628 0.26719 D8 1.27974 0.00020 -0.02640 -0.01064 -0.03705 1.24269 D9 -0.72543 -0.00040 -0.02576 -0.01400 -0.03975 -0.76518 D10 -2.86466 0.00000 -0.02496 -0.01417 -0.03913 -2.90379 D11 -0.90216 0.00002 -0.00227 0.00160 -0.00067 -0.90283 D12 -2.93826 -0.00001 -0.00247 0.00283 0.00036 -2.93791 D13 1.23770 -0.00014 -0.00411 0.00413 0.00001 1.23771 D14 1.22560 -0.00015 -0.00007 -0.00281 -0.00289 1.22272 D15 -0.81050 -0.00018 -0.00027 -0.00159 -0.00186 -0.81236 D16 -2.91772 -0.00031 -0.00191 -0.00029 -0.00220 -2.91992 D17 -3.04116 0.00002 -0.00303 0.00105 -0.00198 -3.04314 D18 1.20592 -0.00001 -0.00323 0.00228 -0.00095 1.20497 D19 -0.90130 -0.00015 -0.00487 0.00357 -0.00130 -0.90259 D20 2.08243 0.00020 0.03506 0.00381 0.03886 2.12130 D21 -1.04076 0.00026 0.02908 0.01013 0.03920 -1.00156 D22 -2.06728 -0.00008 0.03311 0.00637 0.03948 -2.02780 D23 1.09271 -0.00002 0.02713 0.01269 0.03982 1.13253 D24 -0.01729 -0.00008 0.03071 0.00645 0.03717 0.01988 D25 -3.14049 -0.00001 0.02473 0.01277 0.03751 -3.10298 D26 -3.12662 0.00003 -0.00929 0.00832 -0.00096 -3.12758 D27 0.02025 -0.00018 -0.00439 -0.00541 -0.00979 0.01046 D28 -0.00416 -0.00003 -0.00304 0.00178 -0.00127 -0.00543 D29 -3.14047 -0.00024 0.00186 -0.01195 -0.01010 3.13261 Item Value Threshold Converged? Maximum Force 0.001588 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.117798 0.001800 NO RMS Displacement 0.031993 0.001200 NO Predicted change in Energy=-3.907134D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528151 2.314435 -2.236311 2 6 0 0.907362 3.161937 -3.029929 3 1 0 2.566749 2.099260 -2.422865 4 1 0 1.418482 3.631180 -3.848931 5 1 0 -0.123933 3.429814 -2.905139 6 6 0 0.956501 1.602589 -1.026828 7 1 0 1.386077 2.059790 -0.137619 8 1 0 1.295422 0.571163 -1.036806 9 6 0 -0.584310 1.612727 -0.904069 10 1 0 -0.949470 2.631105 -0.992647 11 1 0 -0.855304 1.263285 0.086113 12 6 0 -1.240576 0.730693 -1.940119 13 6 0 -2.032936 -0.282404 -1.659791 14 1 0 -1.011437 0.962123 -2.964437 15 1 0 -2.467456 -0.890161 -2.430598 16 1 0 -2.278696 -0.549747 -0.648166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316612 0.000000 3 H 1.076935 2.061886 0.000000 4 H 2.084799 1.073404 2.387249 0.000000 5 H 2.102565 1.072800 3.040186 1.819433 0.000000 6 C 1.515373 2.538975 2.188264 3.506119 2.834456 7 H 2.118853 3.131989 2.572528 4.030404 3.437479 8 H 2.128843 3.291692 2.423327 4.157751 3.698259 9 C 2.594177 3.023974 3.531662 4.093598 2.741904 10 H 2.790266 2.807156 3.833038 3.842617 2.230935 11 H 3.489903 4.052356 4.324844 5.124607 3.765148 12 C 3.203407 3.422319 4.074524 4.373440 3.076265 13 C 4.444917 4.731397 5.235620 5.658689 4.356116 14 H 2.967899 2.919805 3.793389 3.716276 2.623105 15 H 5.125627 5.307362 5.854906 6.128190 4.937557 16 H 5.021736 5.440621 5.800443 6.433831 5.057058 6 7 8 9 10 6 C 0.000000 7 H 1.088237 0.000000 8 H 1.085729 1.741484 0.000000 9 C 1.545727 2.160957 2.153107 0.000000 10 H 2.166043 2.551912 3.047106 1.085487 0.000000 11 H 2.153231 2.389197 2.523015 1.084438 1.744570 12 C 2.534059 3.451784 2.696797 1.510652 2.143365 13 C 3.590345 4.415034 3.492085 2.502230 3.179232 14 H 2.835015 3.865727 3.031536 2.202462 2.584047 15 H 4.461822 5.367465 4.270524 3.484391 4.095278 16 H 3.904157 4.527792 3.765874 2.759116 3.464582 11 12 13 14 15 11 H 0.000000 12 C 2.130189 0.000000 13 C 2.612307 1.316353 0.000000 14 H 3.069353 1.074845 2.072295 0.000000 15 H 3.683775 2.091165 1.073462 2.415767 0.000000 16 H 2.419152 2.094365 1.074828 3.042500 1.824439 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796057 0.117642 -0.432232 2 6 0 -2.046016 -0.988059 0.237404 3 1 0 -2.471342 0.407714 -1.219403 4 1 0 -2.901904 -1.593948 0.008165 5 1 0 -1.423061 -1.339387 1.037027 6 6 0 -0.656067 1.089966 -0.205592 7 1 0 -1.069822 1.987888 0.249165 8 1 0 -0.256349 1.389469 -1.169610 9 6 0 0.507842 0.572409 0.670034 10 1 0 0.114285 0.175842 1.600695 11 1 0 1.147112 1.409873 0.926930 12 6 0 1.326814 -0.479266 -0.040834 13 6 0 2.618017 -0.381688 -0.277602 14 1 0 0.785894 -1.344879 -0.377599 15 1 0 3.156742 -1.150305 -0.798489 16 1 0 3.191244 0.471709 0.036051 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3825533 1.9529630 1.7355088 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1380092033 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689609945 A.U. after 10 cycles Convg = 0.7233D-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 0.000297713 -0.000045273 -0.000060004 2 6 -0.000084671 0.000010170 -0.000020001 3 1 -0.000062833 0.000147792 -0.000073700 4 1 -0.000024949 -0.000015103 -0.000017787 5 1 -0.000005931 -0.000061262 0.000022032 6 6 0.000118471 -0.000065241 0.000087377 7 1 -0.000172642 0.000040659 -0.000035224 8 1 -0.000270322 -0.000013444 -0.000032513 9 6 -0.000160762 -0.000049197 0.000305837 10 1 0.000209909 0.000014620 -0.000069648 11 1 -0.000072745 -0.000066208 0.000038448 12 6 0.000228796 0.000117022 -0.000262550 13 6 0.000351440 -0.000184873 0.000108065 14 1 -0.000126498 -0.000011787 0.000030426 15 1 -0.000102263 0.000089959 -0.000013197 16 1 -0.000122712 0.000092164 -0.000007561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351440 RMS 0.000130494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000354599 RMS 0.000112236 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 7 8 9 DE= -5.13D-05 DEPred=-3.91D-05 R= 1.31D+00 SS= 1.41D+00 RLast= 1.42D-01 DXNew= 1.7139D+00 4.2600D-01 Trust test= 1.31D+00 RLast= 1.42D-01 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00163 0.00516 0.00609 0.01699 0.01920 Eigenvalues --- 0.03137 0.03264 0.03363 0.03452 0.03870 Eigenvalues --- 0.04635 0.05394 0.05797 0.09397 0.09628 Eigenvalues --- 0.12956 0.14693 0.15543 0.15952 0.16001 Eigenvalues --- 0.16005 0.16034 0.16120 0.19991 0.21714 Eigenvalues --- 0.22534 0.25827 0.27669 0.31406 0.34403 Eigenvalues --- 0.35306 0.35443 0.35562 0.35706 0.36554 Eigenvalues --- 0.36624 0.36641 0.36802 0.36806 0.37801 Eigenvalues --- 0.62886 0.63702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.50226586D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00396 0.21116 -0.38445 0.16933 Iteration 1 RMS(Cart)= 0.00662275 RMS(Int)= 0.00002127 Iteration 2 RMS(Cart)= 0.00002833 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48804 0.00002 0.00001 0.00016 0.00017 2.48820 R2 2.03511 -0.00008 0.00007 -0.00033 -0.00026 2.03485 R3 2.86364 0.00018 -0.00013 0.00049 0.00036 2.86400 R4 2.02844 0.00000 -0.00004 -0.00002 -0.00006 2.02838 R5 2.02730 -0.00001 0.00001 -0.00007 -0.00006 2.02724 R6 2.05647 -0.00008 0.00009 -0.00037 -0.00029 2.05618 R7 2.05173 -0.00007 0.00006 -0.00009 -0.00003 2.05170 R8 2.92100 -0.00019 0.00008 -0.00066 -0.00059 2.92041 R9 2.05127 -0.00005 -0.00019 0.00018 0.00000 2.05127 R10 2.04929 0.00007 0.00050 -0.00035 0.00016 2.04945 R11 2.85472 -0.00006 -0.00009 0.00015 0.00006 2.85478 R12 2.48755 -0.00006 -0.00016 0.00015 -0.00001 2.48753 R13 2.03116 -0.00006 0.00002 -0.00027 -0.00025 2.03091 R14 2.02855 0.00000 -0.00007 0.00007 0.00000 2.02855 R15 2.03113 0.00000 0.00005 -0.00004 0.00001 2.03114 A1 2.07022 0.00003 -0.00030 0.00009 -0.00020 2.07001 A2 2.22133 -0.00035 -0.00109 -0.00040 -0.00149 2.21984 A3 1.99129 0.00033 0.00139 0.00031 0.00171 1.99299 A4 2.11390 0.00006 0.00061 -0.00017 0.00045 2.11434 A5 2.14585 -0.00009 -0.00081 0.00023 -0.00058 2.14527 A6 2.02344 0.00003 0.00020 -0.00006 0.00014 2.02357 A7 1.88168 0.00016 0.00092 -0.00034 0.00059 1.88227 A8 1.89775 0.00016 0.00066 0.00055 0.00122 1.89897 A9 2.02232 -0.00022 -0.00001 -0.00071 -0.00072 2.02160 A10 1.85814 0.00008 -0.00023 0.00157 0.00134 1.85948 A11 1.90270 -0.00007 -0.00032 -0.00085 -0.00117 1.90152 A12 1.89455 -0.00008 -0.00105 -0.00001 -0.00106 1.89349 A13 1.91241 -0.00011 -0.00076 -0.00059 -0.00135 1.91106 A14 1.89600 0.00015 0.00119 -0.00066 0.00052 1.89652 A15 1.95492 -0.00023 0.00085 -0.00104 -0.00019 1.95473 A16 1.86790 0.00002 -0.00012 0.00087 0.00075 1.86865 A17 1.92375 0.00013 -0.00066 0.00119 0.00053 1.92428 A18 1.90659 0.00004 -0.00050 0.00030 -0.00021 1.90638 A19 2.17100 -0.00019 0.00002 -0.00092 -0.00090 2.17010 A20 2.02112 0.00017 0.00056 0.00071 0.00127 2.02239 A21 2.09091 0.00002 -0.00055 0.00022 -0.00033 2.09058 A22 2.12524 -0.00002 -0.00018 0.00003 -0.00015 2.12509 A23 2.12881 0.00001 0.00006 0.00008 0.00014 2.12895 A24 2.02913 0.00001 0.00011 -0.00010 0.00001 2.02914 D1 0.00200 0.00001 -0.00020 0.00064 0.00045 0.00244 D2 -3.13639 -0.00004 -0.00044 0.00025 -0.00019 -3.13658 D3 3.11303 0.00004 0.00005 0.00106 0.00111 3.11414 D4 -0.02536 -0.00001 -0.00020 0.00067 0.00047 -0.02489 D5 -1.86951 0.00006 -0.00371 -0.00521 -0.00893 -1.87844 D6 2.40581 -0.00020 -0.00429 -0.00716 -0.01145 2.39436 D7 0.26719 -0.00007 -0.00342 -0.00708 -0.01050 0.25669 D8 1.24269 0.00008 -0.00350 -0.00481 -0.00832 1.23437 D9 -0.76518 -0.00018 -0.00408 -0.00676 -0.01084 -0.77601 D10 -2.90379 -0.00004 -0.00321 -0.00668 -0.00989 -2.91368 D11 -0.90283 0.00001 -0.00459 0.00375 -0.00084 -0.90368 D12 -2.93791 -0.00004 -0.00470 0.00341 -0.00129 -2.93919 D13 1.23771 -0.00005 -0.00539 0.00414 -0.00126 1.23646 D14 1.22272 0.00001 -0.00363 0.00213 -0.00150 1.22122 D15 -0.81236 -0.00004 -0.00374 0.00180 -0.00194 -0.81430 D16 -2.91992 -0.00005 -0.00443 0.00253 -0.00191 -2.92183 D17 -3.04314 0.00002 -0.00464 0.00353 -0.00111 -3.04424 D18 1.20497 -0.00003 -0.00475 0.00320 -0.00155 1.20342 D19 -0.90259 -0.00005 -0.00544 0.00393 -0.00152 -0.90411 D20 2.12130 0.00009 0.00414 -0.00154 0.00260 2.12390 D21 -1.00156 0.00006 0.00231 -0.00191 0.00040 -1.00116 D22 -2.02780 -0.00011 0.00328 -0.00217 0.00111 -2.02669 D23 1.13253 -0.00015 0.00146 -0.00254 -0.00108 1.13144 D24 0.01988 0.00002 0.00244 -0.00024 0.00220 0.02208 D25 -3.10298 -0.00002 0.00062 -0.00061 0.00001 -3.10297 D26 -3.12758 -0.00014 -0.00315 -0.00132 -0.00446 -3.13205 D27 0.01046 0.00011 -0.00107 0.00269 0.00162 0.01207 D28 -0.00543 -0.00010 -0.00123 -0.00094 -0.00217 -0.00760 D29 3.13261 0.00015 0.00084 0.00307 0.00391 3.13652 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.030108 0.001800 NO RMS Displacement 0.006623 0.001200 NO Predicted change in Energy=-4.977290D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529485 2.315789 -2.234225 2 6 0 0.903102 3.155665 -3.031693 3 1 0 2.570379 2.109832 -2.417570 4 1 0 1.411624 3.627448 -3.850813 5 1 0 -0.130990 3.413881 -2.909982 6 6 0 0.958776 1.602033 -1.025188 7 1 0 1.387174 2.058748 -0.135348 8 1 0 1.296545 0.570258 -1.036192 9 6 0 -0.581720 1.612123 -0.902372 10 1 0 -0.945360 2.631220 -0.988889 11 1 0 -0.853312 1.260183 0.086852 12 6 0 -1.237930 0.732793 -1.940799 13 6 0 -2.032468 -0.279034 -1.662084 14 1 0 -1.009183 0.965567 -2.964762 15 1 0 -2.470434 -0.882824 -2.434059 16 1 0 -2.281066 -0.545892 -0.651017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316701 0.000000 3 H 1.076798 2.061729 0.000000 4 H 2.085114 1.073374 2.387479 0.000000 5 H 2.102292 1.072770 3.039803 1.819459 0.000000 6 C 1.515562 2.538294 2.189487 3.505929 2.832461 7 H 2.119342 3.134704 2.571210 4.033126 3.440902 8 H 2.129888 3.289552 2.429228 4.157133 3.692579 9 C 2.593485 3.020137 3.532600 4.090020 2.734957 10 H 2.788407 2.804443 3.830586 3.839069 2.228532 11 H 3.489903 4.050082 4.326163 5.122410 3.760476 12 C 3.201649 3.412386 4.077592 4.364323 3.058245 13 C 4.443867 4.721288 5.240576 5.649152 4.337107 14 H 2.966751 2.908237 3.797633 3.705537 2.601628 15 H 5.125466 5.295971 5.862257 6.117199 4.915402 16 H 5.021559 5.432132 5.806039 6.425840 5.040392 6 7 8 9 10 6 C 0.000000 7 H 1.088085 0.000000 8 H 1.085711 1.742222 0.000000 9 C 1.545417 2.159709 2.152038 0.000000 10 H 2.164781 2.548916 3.045643 1.085485 0.000000 11 H 2.153406 2.388903 2.521727 1.084522 1.745117 12 C 2.533661 3.450939 2.695978 1.510683 2.143771 13 C 3.590486 4.414759 3.492186 2.501661 3.178769 14 H 2.835472 3.865638 3.031837 2.203228 2.585062 15 H 4.463061 5.368245 4.272659 3.483973 4.094248 16 H 3.905145 4.528360 3.767419 2.758257 3.462990 11 12 13 14 15 11 H 0.000000 12 C 2.130127 0.000000 13 C 2.611201 1.316346 0.000000 14 H 3.069763 1.074714 2.071984 0.000000 15 H 3.682737 2.091074 1.073462 2.415254 0.000000 16 H 2.417609 2.094446 1.074834 3.042303 1.824451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.797604 0.117234 -0.429332 2 6 0 -2.037615 -0.992726 0.237066 3 1 0 -2.480732 0.408282 -1.209153 4 1 0 -2.892733 -1.601306 0.012267 5 1 0 -1.406057 -1.345091 1.029410 6 6 0 -0.658083 1.091279 -0.206498 7 1 0 -1.071116 1.989240 0.248474 8 1 0 -0.258683 1.389201 -1.171119 9 6 0 0.506969 0.575827 0.668302 10 1 0 0.113527 0.181843 1.600106 11 1 0 1.147350 1.413492 0.922106 12 6 0 1.324215 -0.478014 -0.041411 13 6 0 2.615565 -0.381720 -0.277866 14 1 0 0.783479 -1.344529 -0.375723 15 1 0 3.154484 -1.153218 -0.794276 16 1 0 3.189799 0.470804 0.036342 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3686182 1.9586305 1.7378957 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2109783865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689614440 A.U. after 9 cycles Convg = 0.5905D-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 0.000014429 0.000066089 -0.000057921 2 6 -0.000016933 -0.000039273 0.000013000 3 1 0.000004350 0.000011565 0.000019009 4 1 0.000012691 0.000006241 -0.000003076 5 1 0.000021458 0.000009245 -0.000025260 6 6 0.000096654 -0.000079338 0.000078407 7 1 0.000039180 -0.000005364 -0.000013881 8 1 -0.000024780 0.000043139 -0.000044836 9 6 -0.000120862 -0.000020014 0.000083812 10 1 0.000037525 -0.000034699 -0.000025073 11 1 -0.000025322 0.000001265 -0.000023651 12 6 -0.000059035 0.000095662 -0.000045252 13 6 -0.000053546 0.000030579 0.000030513 14 1 0.000000157 -0.000020521 0.000022385 15 1 0.000050239 -0.000053552 0.000001640 16 1 0.000023794 -0.000011023 -0.000009814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120862 RMS 0.000043983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000149248 RMS 0.000035263 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 7 8 9 10 DE= -4.50D-06 DEPred=-4.98D-06 R= 9.03D-01 SS= 1.41D+00 RLast= 2.65D-02 DXNew= 1.7139D+00 7.9501D-02 Trust test= 9.03D-01 RLast= 2.65D-02 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00156 0.00499 0.00548 0.01760 0.01924 Eigenvalues --- 0.03165 0.03285 0.03366 0.03798 0.04052 Eigenvalues --- 0.04682 0.05394 0.05614 0.09387 0.09836 Eigenvalues --- 0.12988 0.14520 0.15320 0.15993 0.16004 Eigenvalues --- 0.16011 0.16048 0.16158 0.19980 0.21910 Eigenvalues --- 0.22361 0.25573 0.28872 0.31438 0.34592 Eigenvalues --- 0.35319 0.35442 0.35625 0.35796 0.36524 Eigenvalues --- 0.36617 0.36641 0.36802 0.36810 0.38153 Eigenvalues --- 0.62915 0.63702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.39456547D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95880 0.08944 -0.08573 0.05480 -0.01731 Iteration 1 RMS(Cart)= 0.00213758 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48820 -0.00001 0.00005 -0.00009 -0.00004 2.48817 R2 2.03485 0.00000 -0.00003 0.00003 0.00000 2.03485 R3 2.86400 0.00008 -0.00004 0.00023 0.00019 2.86419 R4 2.02838 0.00001 -0.00001 0.00004 0.00003 2.02841 R5 2.02724 -0.00002 0.00000 -0.00005 -0.00005 2.02719 R6 2.05618 0.00000 -0.00003 0.00001 -0.00002 2.05617 R7 2.05170 -0.00005 0.00004 -0.00016 -0.00012 2.05157 R8 2.92041 0.00015 0.00009 0.00031 0.00040 2.92081 R9 2.05127 -0.00004 0.00005 -0.00017 -0.00012 2.05115 R10 2.04945 -0.00002 -0.00005 0.00004 -0.00001 2.04944 R11 2.85478 -0.00001 0.00009 -0.00015 -0.00006 2.85472 R12 2.48753 0.00002 0.00003 -0.00002 0.00002 2.48755 R13 2.03091 -0.00003 -0.00003 -0.00002 -0.00006 2.03086 R14 2.02855 0.00001 0.00000 0.00002 0.00002 2.02857 R15 2.03114 -0.00001 0.00000 -0.00004 -0.00004 2.03111 A1 2.07001 -0.00003 0.00004 -0.00013 -0.00009 2.06992 A2 2.21984 0.00008 -0.00008 0.00039 0.00030 2.22014 A3 1.99299 -0.00005 0.00006 -0.00026 -0.00021 1.99278 A4 2.11434 -0.00003 0.00003 -0.00017 -0.00015 2.11420 A5 2.14527 0.00004 -0.00002 0.00020 0.00019 2.14545 A6 2.02357 -0.00001 -0.00001 -0.00003 -0.00004 2.02353 A7 1.88227 -0.00005 -0.00013 -0.00002 -0.00014 1.88213 A8 1.89897 -0.00004 0.00000 -0.00023 -0.00022 1.89875 A9 2.02160 0.00008 -0.00008 0.00038 0.00030 2.02190 A10 1.85948 0.00001 0.00011 0.00002 0.00013 1.85961 A11 1.90152 0.00001 0.00003 -0.00001 0.00002 1.90155 A12 1.89349 -0.00002 0.00008 -0.00017 -0.00009 1.89340 A13 1.91106 -0.00001 0.00007 -0.00030 -0.00023 1.91082 A14 1.89652 0.00002 -0.00021 0.00038 0.00017 1.89669 A15 1.95473 0.00000 0.00017 -0.00017 0.00000 1.95473 A16 1.86865 0.00001 0.00000 0.00023 0.00023 1.86889 A17 1.92428 0.00001 -0.00001 0.00010 0.00009 1.92437 A18 1.90638 -0.00003 -0.00003 -0.00022 -0.00025 1.90612 A19 2.17010 -0.00005 0.00002 -0.00034 -0.00031 2.16978 A20 2.02239 0.00003 0.00002 0.00026 0.00028 2.02267 A21 2.09058 0.00002 -0.00005 0.00006 0.00001 2.09059 A22 2.12509 0.00001 0.00001 0.00004 0.00005 2.12514 A23 2.12895 -0.00001 0.00000 -0.00003 -0.00003 2.12892 A24 2.02914 0.00000 -0.00001 0.00000 -0.00002 2.02913 D1 0.00244 0.00000 -0.00015 0.00014 -0.00001 0.00244 D2 -3.13658 0.00000 -0.00012 0.00008 -0.00004 -3.13662 D3 3.11414 -0.00001 0.00017 -0.00022 -0.00005 3.11408 D4 -0.02489 0.00000 0.00020 -0.00028 -0.00009 -0.02498 D5 -1.87844 -0.00003 -0.00031 -0.00444 -0.00475 -1.88319 D6 2.39436 0.00000 -0.00037 -0.00434 -0.00471 2.38965 D7 0.25669 -0.00001 -0.00043 -0.00420 -0.00463 0.25206 D8 1.23437 -0.00003 0.00000 -0.00479 -0.00480 1.22958 D9 -0.77601 -0.00001 -0.00006 -0.00469 -0.00476 -0.78077 D10 -2.91368 -0.00001 -0.00012 -0.00455 -0.00467 -2.91836 D11 -0.90368 0.00001 0.00013 0.00144 0.00157 -0.90211 D12 -2.93919 0.00000 0.00021 0.00111 0.00132 -2.93787 D13 1.23646 0.00001 0.00028 0.00124 0.00152 1.23798 D14 1.22122 0.00001 -0.00007 0.00168 0.00161 1.22283 D15 -0.81430 -0.00001 0.00001 0.00135 0.00136 -0.81294 D16 -2.92183 0.00001 0.00008 0.00148 0.00156 -2.92027 D17 -3.04424 0.00002 0.00012 0.00160 0.00172 -3.04252 D18 1.20342 0.00000 0.00020 0.00128 0.00148 1.20490 D19 -0.90411 0.00002 0.00027 0.00141 0.00168 -0.90243 D20 2.12390 -0.00003 -0.00015 -0.00230 -0.00245 2.12145 D21 -1.00116 0.00001 0.00029 -0.00091 -0.00062 -1.00178 D22 -2.02669 -0.00004 0.00005 -0.00273 -0.00268 -2.02936 D23 1.13144 0.00000 0.00049 -0.00133 -0.00085 1.13060 D24 0.02208 -0.00004 0.00003 -0.00252 -0.00249 0.01959 D25 -3.10297 0.00000 0.00046 -0.00112 -0.00066 -3.10363 D26 -3.13205 0.00009 0.00065 0.00152 0.00217 -3.12988 D27 0.01207 0.00000 -0.00030 0.00099 0.00069 0.01276 D28 -0.00760 0.00004 0.00020 0.00008 0.00027 -0.00733 D29 3.13652 -0.00004 -0.00075 -0.00045 -0.00120 3.13532 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.006631 0.001800 NO RMS Displacement 0.002138 0.001200 NO Predicted change in Energy=-6.499179D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529946 2.316663 -2.233534 2 6 0 0.903377 3.154967 -3.032474 3 1 0 2.571771 2.113341 -2.414507 4 1 0 1.412797 3.627933 -3.850375 5 1 0 -0.131605 3.410716 -2.913383 6 6 0 0.958546 1.601306 -1.025644 7 1 0 1.387688 2.055978 -0.135128 8 1 0 1.295240 0.569274 -1.038777 9 6 0 -0.582108 1.612583 -0.902262 10 1 0 -0.944718 2.632011 -0.988426 11 1 0 -0.853813 1.260402 0.086837 12 6 0 -1.239371 0.734092 -1.940690 13 6 0 -2.032472 -0.278750 -1.661525 14 1 0 -1.011448 0.967123 -2.964746 15 1 0 -2.469891 -0.883319 -2.433215 16 1 0 -2.279317 -0.546529 -0.650293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316680 0.000000 3 H 1.076796 2.061652 0.000000 4 H 2.085024 1.073391 2.387243 0.000000 5 H 2.102355 1.072742 3.039786 1.819426 0.000000 6 C 1.515663 2.538557 2.189433 3.506090 2.833011 7 H 2.119317 3.136391 2.569224 4.034196 3.444165 8 H 2.129765 3.288494 2.430289 4.156236 3.691047 9 C 2.593990 3.020499 3.533354 4.090556 2.735113 10 H 2.788136 2.804830 3.829937 3.839334 2.230021 11 H 3.490289 4.050579 4.326528 5.122925 3.761217 12 C 3.203031 3.412330 4.080641 4.365227 3.055748 13 C 4.444568 4.721135 5.242913 5.650054 4.335044 14 H 2.968942 2.908230 3.802110 3.706914 2.597674 15 H 5.126251 5.295828 5.865038 6.118414 4.912930 16 H 5.021455 5.431887 5.806928 6.426380 5.039249 6 7 8 9 10 6 C 0.000000 7 H 1.088076 0.000000 8 H 1.085645 1.742245 0.000000 9 C 1.545627 2.159905 2.152107 0.000000 10 H 2.164752 2.549520 3.045461 1.085423 0.000000 11 H 2.153711 2.388835 2.522517 1.084515 1.745212 12 C 2.533813 3.450924 2.695341 1.510654 2.143764 13 C 3.589588 4.413427 3.490075 2.501435 3.179434 14 H 2.836050 3.866290 3.031246 2.203359 2.584985 15 H 4.461927 5.366711 4.269742 3.483830 4.095255 16 H 3.903567 4.526076 3.764757 2.757857 3.463900 11 12 13 14 15 11 H 0.000000 12 C 2.129912 0.000000 13 C 2.610555 1.316355 0.000000 14 H 3.069694 1.074683 2.071974 0.000000 15 H 3.682108 2.091119 1.073473 2.415308 0.000000 16 H 2.416697 2.094422 1.074816 3.042257 1.824434 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.798459 0.118275 -0.428359 2 6 0 -2.037556 -0.993138 0.235900 3 1 0 -2.483602 0.411820 -1.205469 4 1 0 -2.893914 -1.600294 0.011892 5 1 0 -1.404173 -1.348237 1.025525 6 6 0 -0.657550 1.091099 -0.206606 7 1 0 -1.069532 1.990107 0.247227 8 1 0 -0.257876 1.387167 -1.171609 9 6 0 0.507178 0.575395 0.668848 10 1 0 0.113048 0.181654 1.600391 11 1 0 1.147879 1.412781 0.922738 12 6 0 1.324440 -0.478708 -0.040393 13 6 0 2.615409 -0.381217 -0.278481 14 1 0 0.784001 -1.345488 -0.374401 15 1 0 3.154304 -1.151883 -0.796179 16 1 0 3.189087 0.472132 0.034438 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3693255 1.9584999 1.7376332 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2047667698 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689615282 A.U. after 9 cycles Convg = 0.2073D-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 -0.000030898 0.000047662 0.000020947 2 6 -0.000005480 -0.000025605 -0.000012555 3 1 0.000007441 -0.000007355 0.000018933 4 1 0.000000203 0.000000254 -0.000002873 5 1 0.000005314 0.000012689 -0.000002195 6 6 0.000015526 -0.000041602 0.000019778 7 1 0.000028126 -0.000006507 -0.000012152 8 1 0.000003878 -0.000009740 -0.000018356 9 6 -0.000056915 0.000036682 0.000019176 10 1 0.000016910 0.000011160 -0.000003425 11 1 0.000005889 0.000022360 -0.000013667 12 6 0.000035554 -0.000028023 -0.000009104 13 6 0.000007955 -0.000027563 -0.000011159 14 1 -0.000027595 0.000014589 0.000002372 15 1 -0.000001498 -0.000004776 0.000003090 16 1 -0.000004409 0.000005774 0.000001190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056915 RMS 0.000020008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000042524 RMS 0.000014016 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 7 8 9 10 11 DE= -8.41D-07 DEPred=-6.50D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.35D-02 DXMaxT set to 1.02D+00 ITU= 0 1 1 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00148 0.00259 0.00582 0.01850 0.01953 Eigenvalues --- 0.03145 0.03286 0.03368 0.03833 0.04470 Eigenvalues --- 0.04672 0.05400 0.05713 0.09400 0.09923 Eigenvalues --- 0.13065 0.14428 0.15457 0.15986 0.15996 Eigenvalues --- 0.16007 0.16062 0.16126 0.20744 0.21896 Eigenvalues --- 0.22379 0.25645 0.28699 0.31596 0.34684 Eigenvalues --- 0.35327 0.35457 0.35567 0.36287 0.36532 Eigenvalues --- 0.36618 0.36652 0.36802 0.36810 0.38926 Eigenvalues --- 0.62903 0.63665 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.50027790D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53165 -0.44777 -0.11473 0.01362 0.01724 Iteration 1 RMS(Cart)= 0.00265105 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48817 0.00000 -0.00002 0.00002 0.00000 2.48816 R2 2.03485 0.00001 -0.00003 0.00004 0.00000 2.03485 R3 2.86419 -0.00001 0.00022 -0.00016 0.00006 2.86424 R4 2.02841 0.00000 0.00002 0.00000 0.00002 2.02843 R5 2.02719 0.00000 -0.00003 -0.00001 -0.00003 2.02715 R6 2.05617 0.00000 -0.00003 0.00000 -0.00003 2.05614 R7 2.05157 0.00001 -0.00012 0.00010 -0.00002 2.05155 R8 2.92081 0.00002 0.00020 0.00013 0.00032 2.92113 R9 2.05115 0.00001 -0.00009 0.00005 -0.00004 2.05111 R10 2.04944 -0.00002 -0.00003 -0.00005 -0.00008 2.04936 R11 2.85472 0.00003 -0.00007 0.00017 0.00011 2.85483 R12 2.48755 0.00002 0.00002 0.00003 0.00005 2.48760 R13 2.03086 0.00000 -0.00005 -0.00001 -0.00006 2.03079 R14 2.02857 0.00000 0.00002 0.00000 0.00001 2.02858 R15 2.03111 0.00000 -0.00002 0.00001 -0.00001 2.03110 A1 2.06992 0.00000 -0.00006 0.00007 0.00001 2.06992 A2 2.22014 0.00004 0.00008 0.00018 0.00026 2.22040 A3 1.99278 -0.00004 -0.00002 -0.00023 -0.00025 1.99253 A4 2.11420 -0.00001 -0.00009 0.00002 -0.00007 2.11413 A5 2.14545 0.00001 0.00012 0.00002 0.00014 2.14559 A6 2.02353 -0.00001 -0.00003 -0.00004 -0.00007 2.02346 A7 1.88213 -0.00002 0.00002 -0.00027 -0.00025 1.88188 A8 1.89875 0.00000 -0.00009 -0.00003 -0.00012 1.89864 A9 2.02190 -0.00001 0.00009 -0.00011 -0.00003 2.02187 A10 1.85961 0.00000 0.00021 0.00001 0.00022 1.85983 A11 1.90155 0.00003 -0.00010 0.00035 0.00025 1.90179 A12 1.89340 0.00001 -0.00011 0.00006 -0.00005 1.89335 A13 1.91082 0.00001 -0.00016 0.00002 -0.00014 1.91068 A14 1.89669 0.00000 0.00009 -0.00015 -0.00006 1.89663 A15 1.95473 -0.00004 -0.00023 -0.00008 -0.00031 1.95442 A16 1.86889 -0.00001 0.00020 -0.00001 0.00019 1.86907 A17 1.92437 0.00003 0.00016 0.00024 0.00040 1.92477 A18 1.90612 0.00001 -0.00004 -0.00001 -0.00005 1.90607 A19 2.16978 0.00001 -0.00031 0.00016 -0.00016 2.16962 A20 2.02267 0.00000 0.00024 -0.00001 0.00023 2.02289 A21 2.09059 -0.00001 0.00006 -0.00013 -0.00007 2.09052 A22 2.12514 0.00001 0.00004 0.00006 0.00010 2.12524 A23 2.12892 -0.00001 -0.00002 -0.00006 -0.00007 2.12885 A24 2.02913 0.00000 -0.00002 -0.00001 -0.00003 2.02910 D1 0.00244 0.00000 0.00006 -0.00034 -0.00028 0.00216 D2 -3.13662 0.00001 0.00001 -0.00009 -0.00007 -3.13670 D3 3.11408 0.00000 -0.00013 0.00051 0.00038 3.11446 D4 -0.02498 0.00001 -0.00018 0.00077 0.00059 -0.02439 D5 -1.88319 -0.00002 -0.00070 -0.00314 -0.00384 -1.88703 D6 2.38965 0.00000 -0.00091 -0.00300 -0.00390 2.38574 D7 0.25206 0.00000 -0.00075 -0.00298 -0.00373 0.24833 D8 1.22958 -0.00001 -0.00088 -0.00232 -0.00320 1.22638 D9 -0.78077 0.00000 -0.00109 -0.00217 -0.00326 -0.78403 D10 -2.91836 0.00000 -0.00094 -0.00215 -0.00309 -2.92145 D11 -0.90211 0.00001 0.00040 0.00178 0.00219 -0.89992 D12 -2.93787 0.00001 0.00020 0.00188 0.00208 -2.93580 D13 1.23798 0.00002 0.00034 0.00204 0.00239 1.24037 D14 1.22283 -0.00001 0.00041 0.00162 0.00203 1.22486 D15 -0.81294 0.00000 0.00021 0.00171 0.00193 -0.81101 D16 -2.92027 0.00001 0.00036 0.00188 0.00224 -2.91803 D17 -3.04252 0.00001 0.00055 0.00185 0.00240 -3.04012 D18 1.20490 0.00001 0.00035 0.00194 0.00229 1.20719 D19 -0.90243 0.00002 0.00049 0.00211 0.00260 -0.89983 D20 2.12145 -0.00002 -0.00396 -0.00120 -0.00516 2.11629 D21 -1.00178 -0.00002 -0.00302 -0.00187 -0.00490 -1.00667 D22 -2.02936 -0.00002 -0.00420 -0.00107 -0.00527 -2.03463 D23 1.13060 -0.00002 -0.00327 -0.00174 -0.00501 1.12559 D24 0.01959 0.00000 -0.00389 -0.00095 -0.00484 0.01475 D25 -3.10363 0.00000 -0.00295 -0.00162 -0.00458 -3.10821 D26 -3.12988 0.00000 0.00102 -0.00055 0.00047 -3.12941 D27 0.01276 0.00000 0.00095 -0.00041 0.00054 0.01331 D28 -0.00733 0.00000 0.00005 0.00015 0.00020 -0.00713 D29 3.13532 0.00001 -0.00001 0.00028 0.00027 3.13559 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.009484 0.001800 NO RMS Displacement 0.002652 0.001200 NO Predicted change in Energy=-3.700749D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530290 2.316996 -2.232745 2 6 0 0.904213 3.154658 -3.032742 3 1 0 2.572577 2.114578 -2.412077 4 1 0 1.414608 3.628160 -3.849738 5 1 0 -0.131170 3.409532 -2.915442 6 6 0 0.957774 1.600458 -1.026046 7 1 0 1.387821 2.053058 -0.134930 8 1 0 1.292808 0.567925 -1.041122 9 6 0 -0.583035 1.613903 -0.902680 10 1 0 -0.944100 2.633811 -0.989367 11 1 0 -0.855161 1.262481 0.086527 12 6 0 -1.241071 0.735432 -1.940720 13 6 0 -2.030970 -0.279725 -1.660767 14 1 0 -1.016467 0.970262 -2.965065 15 1 0 -2.468845 -0.884549 -2.432007 16 1 0 -2.274648 -0.549190 -0.649219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316680 0.000000 3 H 1.076799 2.061657 0.000000 4 H 2.084994 1.073401 2.387192 0.000000 5 H 2.102418 1.072724 3.039824 1.819378 0.000000 6 C 1.515693 2.538748 2.189291 3.506210 2.833437 7 H 2.119149 3.137629 2.567651 4.035029 3.446535 8 H 2.129698 3.287666 2.430939 4.155502 3.689922 9 C 2.594138 3.020430 3.533673 4.090594 2.734900 10 H 2.787287 2.804090 3.828932 3.838483 2.229880 11 H 3.490186 4.050379 4.326486 5.122740 3.761092 12 C 3.204225 3.412830 4.082662 4.366331 3.054958 13 C 4.444399 4.721503 5.243071 5.651120 4.335212 14 H 2.972533 2.909498 3.807426 3.709069 2.595429 15 H 5.126663 5.296564 5.866097 6.120107 4.912999 16 H 5.019972 5.431834 5.805077 6.426832 5.040014 6 7 8 9 10 6 C 0.000000 7 H 1.088060 0.000000 8 H 1.085634 1.742364 0.000000 9 C 1.545798 2.160225 2.152214 0.000000 10 H 2.164784 2.550528 3.045378 1.085401 0.000000 11 H 2.153782 2.388519 2.523445 1.084472 1.745281 12 C 2.533735 3.450810 2.694045 1.510711 2.144087 13 C 3.587554 4.411143 3.485680 2.501407 3.181314 14 H 2.838057 3.868166 3.032521 2.203535 2.583798 15 H 4.460236 5.364697 4.265475 3.483874 4.096940 16 H 3.900196 4.522153 3.758759 2.757674 3.466635 11 12 13 14 15 11 H 0.000000 12 C 2.129891 0.000000 13 C 2.610356 1.316380 0.000000 14 H 3.069792 1.074650 2.071925 0.000000 15 H 3.681945 2.091203 1.073479 2.415342 0.000000 16 H 2.416281 2.094400 1.074811 3.042185 1.824420 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.798714 0.119683 -0.428148 2 6 0 -2.038261 -0.992712 0.234302 3 1 0 -2.484314 0.415328 -1.204061 4 1 0 -2.895594 -1.598446 0.010126 5 1 0 -1.404531 -1.350023 1.022625 6 6 0 -0.656307 1.090823 -0.206520 7 1 0 -1.067364 1.990900 0.245993 8 1 0 -0.255396 1.385035 -1.171564 9 6 0 0.507011 0.573938 0.670413 10 1 0 0.111185 0.179811 1.601048 11 1 0 1.147723 1.410847 0.925663 12 6 0 1.324746 -0.479885 -0.038824 13 6 0 2.615005 -0.380120 -0.279941 14 1 0 0.785417 -1.348267 -0.370348 15 1 0 3.154372 -1.150331 -0.797837 16 1 0 3.187619 0.474781 0.030665 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3706192 1.9582891 1.7377617 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2017684112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689615715 A.U. after 9 cycles Convg = 0.2148D-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 -0.000056592 -0.000017023 0.000000185 2 6 0.000022801 -0.000006361 -0.000000953 3 1 0.000012924 0.000004608 0.000013480 4 1 -0.000002714 -0.000003996 0.000000467 5 1 -0.000006263 0.000005133 0.000005935 6 6 -0.000035015 0.000031113 -0.000037760 7 1 0.000005238 -0.000018533 0.000011720 8 1 0.000015795 -0.000013883 0.000007962 9 6 0.000048846 0.000000459 -0.000017841 10 1 -0.000012993 -0.000003775 -0.000002576 11 1 -0.000002326 0.000012532 0.000007318 12 6 -0.000007447 -0.000011695 0.000036205 13 6 0.000011954 0.000001239 -0.000012911 14 1 0.000004638 0.000014875 -0.000016745 15 1 0.000003163 0.000004948 0.000000944 16 1 -0.000002011 0.000000359 0.000004570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056592 RMS 0.000017494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000043602 RMS 0.000011267 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 7 8 9 10 11 12 DE= -4.33D-07 DEPred=-3.70D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.64D-02 DXMaxT set to 1.02D+00 ITU= 0 0 1 1 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00153 0.00201 0.00568 0.01881 0.01956 Eigenvalues --- 0.03150 0.03287 0.03374 0.03829 0.04455 Eigenvalues --- 0.04724 0.05408 0.05796 0.09505 0.09790 Eigenvalues --- 0.13129 0.14753 0.15386 0.15992 0.16006 Eigenvalues --- 0.16035 0.16053 0.16140 0.20437 0.21887 Eigenvalues --- 0.22605 0.25757 0.28992 0.31769 0.34768 Eigenvalues --- 0.35322 0.35451 0.35635 0.36336 0.36553 Eigenvalues --- 0.36647 0.36662 0.36802 0.36836 0.40475 Eigenvalues --- 0.62914 0.63824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.88359357D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07019 0.01698 -0.07093 -0.03099 0.01474 Iteration 1 RMS(Cart)= 0.00083712 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48816 -0.00001 -0.00001 -0.00001 -0.00002 2.48814 R2 2.03485 0.00001 0.00000 0.00003 0.00003 2.03488 R3 2.86424 -0.00003 0.00005 -0.00013 -0.00009 2.86416 R4 2.02843 0.00000 0.00001 -0.00001 -0.00001 2.02843 R5 2.02715 0.00001 -0.00001 0.00002 0.00001 2.02717 R6 2.05614 0.00000 0.00000 0.00001 0.00001 2.05615 R7 2.05155 0.00002 -0.00003 0.00007 0.00004 2.05159 R8 2.92113 -0.00004 0.00004 -0.00016 -0.00012 2.92102 R9 2.05111 0.00000 -0.00002 0.00001 -0.00001 2.05110 R10 2.04936 0.00000 -0.00001 0.00001 0.00000 2.04935 R11 2.85483 -0.00002 -0.00002 -0.00004 -0.00006 2.85477 R12 2.48760 -0.00001 0.00000 -0.00002 -0.00002 2.48758 R13 2.03079 0.00002 0.00000 0.00005 0.00004 2.03084 R14 2.02858 0.00000 0.00000 -0.00001 -0.00001 2.02857 R15 2.03110 0.00000 -0.00001 0.00002 0.00001 2.03111 A1 2.06992 0.00000 -0.00001 0.00001 0.00000 2.06992 A2 2.22040 0.00002 0.00008 0.00006 0.00014 2.22054 A3 1.99253 -0.00002 -0.00007 -0.00007 -0.00014 1.99239 A4 2.11413 0.00000 -0.00004 0.00003 -0.00001 2.11412 A5 2.14559 0.00000 0.00005 -0.00004 0.00002 2.14561 A6 2.02346 0.00000 -0.00001 0.00001 -0.00001 2.02345 A7 1.88188 0.00001 -0.00001 0.00010 0.00009 1.88197 A8 1.89864 0.00000 -0.00004 -0.00001 -0.00005 1.89858 A9 2.02187 -0.00001 0.00003 -0.00004 0.00000 2.02187 A10 1.85983 -0.00001 0.00003 -0.00017 -0.00014 1.85968 A11 1.90179 0.00000 0.00001 0.00005 0.00006 1.90186 A12 1.89335 0.00001 -0.00001 0.00005 0.00004 1.89339 A13 1.91068 0.00002 -0.00003 0.00013 0.00010 1.91079 A14 1.89663 0.00000 0.00002 0.00002 0.00004 1.89667 A15 1.95442 -0.00003 -0.00011 -0.00006 -0.00017 1.95425 A16 1.86907 -0.00001 0.00004 -0.00008 -0.00003 1.86904 A17 1.92477 0.00000 0.00007 -0.00011 -0.00004 1.92474 A18 1.90607 0.00002 0.00001 0.00010 0.00010 1.90617 A19 2.16962 0.00002 -0.00006 0.00010 0.00004 2.16966 A20 2.02289 -0.00002 0.00003 -0.00009 -0.00006 2.02284 A21 2.09052 0.00000 0.00003 -0.00001 0.00002 2.09054 A22 2.12524 0.00000 0.00002 -0.00003 -0.00001 2.12523 A23 2.12885 0.00000 -0.00001 0.00001 0.00000 2.12884 A24 2.02910 0.00000 0.00000 0.00002 0.00001 2.02911 D1 0.00216 0.00001 0.00002 0.00020 0.00022 0.00238 D2 -3.13670 0.00001 0.00003 0.00026 0.00029 -3.13641 D3 3.11446 0.00000 -0.00004 0.00002 -0.00002 3.11444 D4 -0.02439 0.00000 -0.00003 0.00007 0.00004 -0.02435 D5 -1.88703 0.00000 -0.00018 -0.00055 -0.00073 -1.88776 D6 2.38574 0.00000 -0.00018 -0.00040 -0.00058 2.38516 D7 0.24833 0.00000 -0.00015 -0.00043 -0.00059 0.24775 D8 1.22638 -0.00001 -0.00023 -0.00073 -0.00097 1.22541 D9 -0.78403 0.00000 -0.00023 -0.00058 -0.00082 -0.78485 D10 -2.92145 0.00000 -0.00021 -0.00061 -0.00082 -2.92226 D11 -0.89992 0.00000 0.00029 -0.00004 0.00025 -0.89967 D12 -2.93580 0.00000 0.00023 -0.00003 0.00021 -2.93559 D13 1.24037 -0.00001 0.00028 -0.00012 0.00016 1.24053 D14 1.22486 0.00001 0.00030 0.00011 0.00041 1.22527 D15 -0.81101 0.00001 0.00025 0.00012 0.00037 -0.81064 D16 -2.91803 0.00000 0.00029 0.00003 0.00032 -2.91771 D17 -3.04012 0.00000 0.00033 -0.00004 0.00029 -3.03983 D18 1.20719 0.00000 0.00028 -0.00003 0.00025 1.20744 D19 -0.89983 -0.00001 0.00032 -0.00012 0.00020 -0.89963 D20 2.11629 -0.00001 -0.00111 -0.00057 -0.00168 2.11461 D21 -1.00667 -0.00001 -0.00097 -0.00048 -0.00145 -1.00812 D22 -2.03463 0.00000 -0.00117 -0.00052 -0.00169 -2.03632 D23 1.12559 0.00000 -0.00103 -0.00043 -0.00146 1.12413 D24 0.01475 0.00000 -0.00107 -0.00062 -0.00169 0.01306 D25 -3.10821 0.00000 -0.00093 -0.00053 -0.00146 -3.10967 D26 -3.12941 0.00000 0.00016 0.00011 0.00027 -3.12914 D27 0.01331 0.00000 0.00027 -0.00003 0.00024 0.01355 D28 -0.00713 0.00000 0.00002 0.00001 0.00004 -0.00709 D29 3.13559 0.00000 0.00013 -0.00012 0.00000 3.13559 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003128 0.001800 NO RMS Displacement 0.000837 0.001200 YES Predicted change in Energy=-4.277255D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530137 2.316758 -2.232674 2 6 0 0.904328 3.154348 -3.032936 3 1 0 2.572543 2.114468 -2.411541 4 1 0 1.414993 3.627758 -3.849812 5 1 0 -0.131078 3.409305 -2.915961 6 6 0 0.957445 1.600290 -1.026073 7 1 0 1.387823 2.052416 -0.134867 8 1 0 1.292090 0.567614 -1.041387 9 6 0 -0.583287 1.614356 -0.902582 10 1 0 -0.944059 2.634357 -0.989318 11 1 0 -0.855512 1.263098 0.086655 12 6 0 -1.241519 0.736104 -1.940638 13 6 0 -2.030289 -0.279937 -1.660750 14 1 0 -1.017856 0.971794 -2.965015 15 1 0 -2.468141 -0.884687 -2.432053 16 1 0 -2.272993 -0.550252 -0.649189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316667 0.000000 3 H 1.076813 2.061656 0.000000 4 H 2.084973 1.073397 2.387172 0.000000 5 H 2.102421 1.072731 3.039838 1.819377 0.000000 6 C 1.515647 2.538782 2.189165 3.506205 2.833566 7 H 2.119180 3.137965 2.567228 4.035251 3.447128 8 H 2.129633 3.287525 2.430976 4.155339 3.689803 9 C 2.594045 3.020427 3.533601 4.090608 2.734965 10 H 2.787194 2.804158 3.828772 3.838541 2.230121 11 H 3.490101 4.050396 4.326358 5.122751 3.761211 12 C 3.204034 3.412577 4.082734 4.366196 3.054561 13 C 4.443710 4.721142 5.242416 5.650844 4.335097 14 H 2.972796 2.909114 3.808281 3.708876 2.594271 15 H 5.125937 5.296075 5.865480 6.119716 4.912677 16 H 5.019061 5.431545 5.803950 6.426585 5.040253 6 7 8 9 10 6 C 0.000000 7 H 1.088068 0.000000 8 H 1.085653 1.742292 0.000000 9 C 1.545737 2.160221 2.152202 0.000000 10 H 2.164801 2.550767 3.045406 1.085395 0.000000 11 H 2.153758 2.388440 2.523563 1.084471 1.745253 12 C 2.533514 3.450642 2.693737 1.510681 2.144028 13 C 3.586729 4.410406 3.484272 2.501396 3.181796 14 H 2.838365 3.868433 3.033077 2.203489 2.583203 15 H 4.459432 5.363963 4.264090 3.483844 4.097313 16 H 3.899052 4.521060 3.756761 2.757688 3.467490 11 12 13 14 15 11 H 0.000000 12 C 2.129939 0.000000 13 C 2.610456 1.316371 0.000000 14 H 3.069837 1.074673 2.071945 0.000000 15 H 3.682043 2.091184 1.073474 2.415346 0.000000 16 H 2.416393 2.094395 1.074817 3.042210 1.824428 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.798443 0.119906 -0.428257 2 6 0 -2.038309 -0.992562 0.233929 3 1 0 -2.484084 0.416040 -1.203968 4 1 0 -2.895819 -1.597986 0.009608 5 1 0 -1.404719 -1.350228 1.022213 6 6 0 -0.655874 1.090767 -0.206554 7 1 0 -1.066766 1.991193 0.245433 8 1 0 -0.254609 1.384563 -1.171600 9 6 0 0.506974 0.573835 0.670867 10 1 0 0.110825 0.179835 1.601411 11 1 0 1.147746 1.410647 0.926277 12 6 0 1.324607 -0.480221 -0.038076 13 6 0 2.614580 -0.380045 -0.280496 14 1 0 0.785337 -1.349114 -0.368433 15 1 0 3.153791 -1.150385 -0.798350 16 1 0 3.187097 0.475358 0.028926 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3696324 1.9586384 1.7381000 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2083646243 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689615755 A.U. after 8 cycles Convg = 0.4772D-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 -0.000002728 -0.000002829 0.000020207 2 6 0.000006308 0.000002930 -0.000002755 3 1 0.000001608 -0.000000881 -0.000003144 4 1 -0.000001729 -0.000001884 0.000000043 5 1 -0.000003500 -0.000001024 0.000002954 6 6 -0.000011564 0.000018839 -0.000018760 7 1 0.000002964 -0.000002011 0.000000985 8 1 0.000001677 -0.000008078 0.000003811 9 6 0.000019130 -0.000000600 -0.000013181 10 1 -0.000002729 0.000004927 -0.000000055 11 1 -0.000003191 0.000000579 0.000003495 12 6 -0.000005850 -0.000014231 0.000014015 13 6 0.000004544 -0.000002601 -0.000006532 14 1 -0.000001338 0.000002324 -0.000000960 15 1 -0.000003037 0.000003706 -0.000000673 16 1 -0.000000565 0.000000833 0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020207 RMS 0.000007344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015535 RMS 0.000004003 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 7 8 9 10 11 12 13 DE= -3.99D-08 DEPred=-4.28D-08 R= 9.32D-01 Trust test= 9.32D-01 RLast= 4.42D-03 DXMaxT set to 1.02D+00 ITU= 0 0 0 1 1 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00154 0.00182 0.00600 0.01935 0.01965 Eigenvalues --- 0.03192 0.03280 0.03401 0.03860 0.04530 Eigenvalues --- 0.04781 0.05406 0.05631 0.09449 0.09829 Eigenvalues --- 0.13084 0.14791 0.15465 0.15991 0.16008 Eigenvalues --- 0.16022 0.16073 0.16180 0.20842 0.21894 Eigenvalues --- 0.23259 0.25716 0.29180 0.32105 0.34798 Eigenvalues --- 0.35322 0.35457 0.35637 0.36375 0.36524 Eigenvalues --- 0.36652 0.36751 0.36807 0.36846 0.39509 Eigenvalues --- 0.62919 0.63786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.44951463D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95916 0.10188 -0.12312 0.05485 0.00723 Iteration 1 RMS(Cart)= 0.00015161 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48814 0.00000 0.00000 0.00000 0.00000 2.48814 R2 2.03488 0.00000 0.00000 0.00001 0.00001 2.03489 R3 2.86416 -0.00002 -0.00001 -0.00003 -0.00004 2.86412 R4 2.02843 0.00000 0.00000 0.00000 0.00000 2.02842 R5 2.02717 0.00000 0.00000 0.00001 0.00001 2.02718 R6 2.05615 0.00000 0.00000 0.00000 0.00000 2.05615 R7 2.05159 0.00001 0.00001 0.00002 0.00002 2.05161 R8 2.92102 -0.00001 0.00000 -0.00002 -0.00002 2.92100 R9 2.05110 0.00001 0.00001 0.00000 0.00001 2.05111 R10 2.04935 0.00000 -0.00001 0.00002 0.00001 2.04937 R11 2.85477 0.00000 0.00001 -0.00001 0.00000 2.85478 R12 2.48758 0.00000 0.00000 -0.00001 -0.00001 2.48757 R13 2.03084 0.00000 0.00000 0.00001 0.00001 2.03085 R14 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R15 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 A1 2.06992 0.00000 0.00001 -0.00001 -0.00001 2.06992 A2 2.22054 -0.00001 0.00000 -0.00002 -0.00002 2.22052 A3 1.99239 0.00000 -0.00001 0.00003 0.00002 1.99241 A4 2.11412 0.00000 0.00000 0.00001 0.00002 2.11414 A5 2.14561 0.00000 0.00000 -0.00003 -0.00003 2.14558 A6 2.02345 0.00000 0.00000 0.00001 0.00001 2.02346 A7 1.88197 0.00000 -0.00001 0.00001 0.00000 1.88197 A8 1.89858 0.00000 0.00000 0.00002 0.00002 1.89860 A9 2.02187 0.00000 -0.00001 0.00004 0.00003 2.02189 A10 1.85968 0.00000 0.00000 -0.00004 -0.00004 1.85965 A11 1.90186 0.00000 0.00002 -0.00001 0.00001 1.90186 A12 1.89339 0.00000 0.00001 -0.00003 -0.00002 1.89337 A13 1.91079 0.00000 0.00001 0.00000 0.00001 1.91080 A14 1.89667 0.00000 -0.00002 0.00003 0.00001 1.89668 A15 1.95425 0.00001 -0.00001 0.00005 0.00004 1.95428 A16 1.86904 0.00000 -0.00001 -0.00001 -0.00002 1.86902 A17 1.92474 0.00000 0.00002 -0.00004 -0.00002 1.92471 A18 1.90617 -0.00001 0.00001 -0.00003 -0.00002 1.90616 A19 2.16966 0.00001 0.00002 0.00004 0.00005 2.16971 A20 2.02284 -0.00001 -0.00001 -0.00003 -0.00004 2.02280 A21 2.09054 -0.00001 0.00000 -0.00001 -0.00001 2.09052 A22 2.12523 0.00000 0.00000 -0.00001 -0.00001 2.12522 A23 2.12884 0.00000 0.00000 0.00001 0.00000 2.12885 A24 2.02911 0.00000 0.00000 0.00001 0.00001 2.02912 D1 0.00238 0.00000 -0.00003 0.00004 0.00001 0.00240 D2 -3.13641 0.00000 -0.00001 -0.00002 -0.00004 -3.13645 D3 3.11444 0.00000 0.00002 0.00005 0.00007 3.11451 D4 -0.02435 0.00000 0.00004 -0.00002 0.00002 -0.02433 D5 -1.88776 0.00000 0.00016 -0.00014 0.00001 -1.88775 D6 2.38516 0.00000 0.00016 -0.00012 0.00004 2.38520 D7 0.24775 0.00000 0.00016 -0.00012 0.00004 0.24778 D8 1.22541 0.00000 0.00020 -0.00014 0.00006 1.22547 D9 -0.78485 0.00000 0.00021 -0.00011 0.00009 -0.78476 D10 -2.92226 0.00000 0.00021 -0.00012 0.00008 -2.92218 D11 -0.89967 0.00000 0.00003 0.00017 0.00020 -0.89948 D12 -2.93559 0.00000 0.00005 0.00017 0.00021 -2.93538 D13 1.24053 0.00000 0.00005 0.00015 0.00020 1.24073 D14 1.22527 0.00000 0.00002 0.00020 0.00022 1.22549 D15 -0.81064 0.00000 0.00003 0.00020 0.00023 -0.81041 D16 -2.91771 0.00000 0.00004 0.00018 0.00022 -2.91749 D17 -3.03983 0.00000 0.00004 0.00013 0.00017 -3.03967 D18 1.20744 0.00000 0.00005 0.00013 0.00018 1.20762 D19 -0.89963 0.00000 0.00006 0.00011 0.00017 -0.89946 D20 2.11461 0.00000 -0.00011 -0.00001 -0.00012 2.11449 D21 -1.00812 0.00000 -0.00020 0.00000 -0.00020 -1.00832 D22 -2.03632 0.00000 -0.00009 0.00000 -0.00010 -2.03642 D23 1.12413 0.00000 -0.00019 0.00000 -0.00018 1.12395 D24 0.01306 0.00000 -0.00009 -0.00006 -0.00015 0.01292 D25 -3.10967 0.00000 -0.00018 -0.00005 -0.00023 -3.10990 D26 -3.12914 -0.00001 -0.00008 -0.00004 -0.00012 -3.12926 D27 0.01355 0.00000 -0.00003 0.00000 -0.00003 0.01352 D28 -0.00709 0.00000 0.00001 -0.00005 -0.00004 -0.00713 D29 3.13559 0.00000 0.00006 -0.00001 0.00006 3.13565 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000479 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-4.289941D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3167 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0768 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5156 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0734 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0727 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0881 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0857 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5457 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0854 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0845 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5107 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3164 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0747 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.5978 -DE/DX = 0.0 ! ! A2 A(2,1,6) 127.2277 -DE/DX = 0.0 ! ! A3 A(3,1,6) 114.1554 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.1303 -DE/DX = 0.0 ! ! A5 A(1,2,5) 122.9343 -DE/DX = 0.0 ! ! A6 A(4,2,5) 115.9352 -DE/DX = 0.0 ! ! A7 A(1,6,7) 107.8289 -DE/DX = 0.0 ! ! A8 A(1,6,8) 108.7807 -DE/DX = 0.0 ! ! A9 A(1,6,9) 115.8444 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.552 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.9683 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.4832 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4801 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6712 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.97 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.088 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.2793 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.2157 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.3124 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.9 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7789 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.7666 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.9738 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2595 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.1365 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -179.7031 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 178.4444 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) -1.3952 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -108.161 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 136.6596 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) 14.1947 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 70.2108 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -44.9686 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) -167.4335 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -51.5475 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) -168.1969 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 71.0769 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 70.2029 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -46.4464 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -167.1727 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -174.1696 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 69.1811 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -51.5452 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 121.1583 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -57.7611 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -116.6727 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 64.4079 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 0.7485 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -178.1709 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) -179.2865 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) 0.7761 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.4064 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.6562 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530137 2.316758 -2.232674 2 6 0 0.904328 3.154348 -3.032936 3 1 0 2.572543 2.114468 -2.411541 4 1 0 1.414993 3.627758 -3.849812 5 1 0 -0.131078 3.409305 -2.915961 6 6 0 0.957445 1.600290 -1.026073 7 1 0 1.387823 2.052416 -0.134867 8 1 0 1.292090 0.567614 -1.041387 9 6 0 -0.583287 1.614356 -0.902582 10 1 0 -0.944059 2.634357 -0.989318 11 1 0 -0.855512 1.263098 0.086655 12 6 0 -1.241519 0.736104 -1.940638 13 6 0 -2.030289 -0.279937 -1.660750 14 1 0 -1.017856 0.971794 -2.965015 15 1 0 -2.468141 -0.884687 -2.432053 16 1 0 -2.272993 -0.550252 -0.649189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316667 0.000000 3 H 1.076813 2.061656 0.000000 4 H 2.084973 1.073397 2.387172 0.000000 5 H 2.102421 1.072731 3.039838 1.819377 0.000000 6 C 1.515647 2.538782 2.189165 3.506205 2.833566 7 H 2.119180 3.137965 2.567228 4.035251 3.447128 8 H 2.129633 3.287525 2.430976 4.155339 3.689803 9 C 2.594045 3.020427 3.533601 4.090608 2.734965 10 H 2.787194 2.804158 3.828772 3.838541 2.230121 11 H 3.490101 4.050396 4.326358 5.122751 3.761211 12 C 3.204034 3.412577 4.082734 4.366196 3.054561 13 C 4.443710 4.721142 5.242416 5.650844 4.335097 14 H 2.972796 2.909114 3.808281 3.708876 2.594271 15 H 5.125937 5.296075 5.865480 6.119716 4.912677 16 H 5.019061 5.431545 5.803950 6.426585 5.040253 6 7 8 9 10 6 C 0.000000 7 H 1.088068 0.000000 8 H 1.085653 1.742292 0.000000 9 C 1.545737 2.160221 2.152202 0.000000 10 H 2.164801 2.550767 3.045406 1.085395 0.000000 11 H 2.153758 2.388440 2.523563 1.084471 1.745253 12 C 2.533514 3.450642 2.693737 1.510681 2.144028 13 C 3.586729 4.410406 3.484272 2.501396 3.181796 14 H 2.838365 3.868433 3.033077 2.203489 2.583203 15 H 4.459432 5.363963 4.264090 3.483844 4.097313 16 H 3.899052 4.521060 3.756761 2.757688 3.467490 11 12 13 14 15 11 H 0.000000 12 C 2.129939 0.000000 13 C 2.610456 1.316371 0.000000 14 H 3.069837 1.074673 2.071945 0.000000 15 H 3.682043 2.091184 1.073474 2.415346 0.000000 16 H 2.416393 2.094395 1.074817 3.042210 1.824428 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.798443 0.119906 -0.428257 2 6 0 -2.038309 -0.992562 0.233929 3 1 0 -2.484084 0.416040 -1.203968 4 1 0 -2.895819 -1.597986 0.009608 5 1 0 -1.404719 -1.350228 1.022213 6 6 0 -0.655874 1.090767 -0.206554 7 1 0 -1.066766 1.991193 0.245433 8 1 0 -0.254609 1.384563 -1.171600 9 6 0 0.506974 0.573835 0.670867 10 1 0 0.110825 0.179835 1.601411 11 1 0 1.147746 1.410647 0.926277 12 6 0 1.324607 -0.480221 -0.038076 13 6 0 2.614580 -0.380045 -0.280496 14 1 0 0.785337 -1.349114 -0.368433 15 1 0 3.153791 -1.150385 -0.798350 16 1 0 3.187097 0.475358 0.028926 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3696324 1.9586384 1.7381000 ********************************************************************** 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 -- -11.17558 -11.17041 -11.16843 -11.16730 -11.15740 Alpha occ. eigenvalues -- -11.15442 -1.10016 -1.04826 -0.97539 -0.87752 Alpha occ. eigenvalues -- -0.76370 -0.73677 -0.66512 -0.62567 -0.60941 Alpha occ. eigenvalues -- -0.59613 -0.55349 -0.52493 -0.50018 -0.47581 Alpha occ. eigenvalues -- -0.46445 -0.36534 -0.35641 Alpha virt. eigenvalues -- 0.18846 0.19532 0.27460 0.29111 0.30968 Alpha virt. eigenvalues -- 0.32086 0.33599 0.35591 0.37046 0.38340 Alpha virt. eigenvalues -- 0.38584 0.40856 0.41996 0.51300 0.51741 Alpha virt. eigenvalues -- 0.59878 0.62281 0.84388 0.91483 0.93318 Alpha virt. eigenvalues -- 0.96475 0.98612 1.01177 1.03129 1.05965 Alpha virt. eigenvalues -- 1.07263 1.10381 1.11516 1.12184 1.13777 Alpha virt. eigenvalues -- 1.18128 1.20420 1.30080 1.33296 1.33920 Alpha virt. eigenvalues -- 1.37844 1.39152 1.39463 1.40810 1.43769 Alpha virt. eigenvalues -- 1.45595 1.47225 1.59947 1.64424 1.66547 Alpha virt. eigenvalues -- 1.73582 1.75848 1.99736 2.06052 2.29488 Alpha virt. eigenvalues -- 2.54709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.257818 0.543314 0.403747 -0.051111 -0.051206 0.264587 2 C 0.543314 5.213207 -0.045095 0.397769 0.398277 -0.069920 3 H 0.403747 -0.045095 0.460181 -0.002687 0.002263 -0.040844 4 H -0.051111 0.397769 -0.002687 0.463663 -0.022116 0.002439 5 H -0.051206 0.398277 0.002263 -0.022116 0.465366 -0.002592 6 C 0.264587 -0.069920 -0.040844 0.002439 -0.002592 5.452436 7 H -0.049780 -0.000075 0.000126 -0.000059 0.000066 0.384880 8 H -0.047591 0.001860 -0.001425 -0.000046 0.000039 0.381806 9 C -0.071680 -0.004265 0.002176 0.000041 -0.000063 0.254589 10 H -0.002214 0.000830 0.000005 -0.000023 0.001448 -0.046597 11 H 0.003142 -0.000040 -0.000028 0.000000 0.000021 -0.039842 12 C 0.001988 -0.000786 -0.000077 -0.000007 -0.000088 -0.092496 13 C 0.000150 0.000082 0.000000 0.000000 0.000026 0.000545 14 H 0.002486 0.001913 -0.000002 0.000035 0.000119 -0.001414 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000076 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000034 7 8 9 10 11 12 1 C -0.049780 -0.047591 -0.071680 -0.002214 0.003142 0.001988 2 C -0.000075 0.001860 -0.004265 0.000830 -0.000040 -0.000786 3 H 0.000126 -0.001425 0.002176 0.000005 -0.000028 -0.000077 4 H -0.000059 -0.000046 0.000041 -0.000023 0.000000 -0.000007 5 H 0.000066 0.000039 -0.000063 0.001448 0.000021 -0.000088 6 C 0.384880 0.381806 0.254589 -0.046597 -0.039842 -0.092496 7 H 0.502875 -0.026776 -0.039095 -0.000846 -0.002523 0.003913 8 H -0.026776 0.505603 -0.042943 0.003361 -0.000657 -0.001034 9 C -0.039095 -0.042943 5.435321 0.384666 0.396048 0.270659 10 H -0.000846 0.003361 0.384666 0.507660 -0.023891 -0.047943 11 H -0.002523 -0.000657 0.396048 -0.023891 0.491208 -0.051088 12 C 0.003913 -0.001034 0.270659 -0.047943 -0.051088 5.292497 13 C -0.000017 0.000798 -0.080317 0.000436 0.001763 0.543244 14 H 0.000018 0.000056 -0.037756 -0.000476 0.002104 0.396220 15 H 0.000001 -0.000012 0.002684 -0.000063 0.000067 -0.051674 16 H -0.000002 0.000054 -0.001779 0.000082 0.002423 -0.054724 13 14 15 16 1 C 0.000150 0.002486 0.000001 -0.000001 2 C 0.000082 0.001913 0.000000 0.000000 3 H 0.000000 -0.000002 0.000000 0.000000 4 H 0.000000 0.000035 0.000000 0.000000 5 H 0.000026 0.000119 0.000000 0.000000 6 C 0.000545 -0.001414 -0.000076 0.000034 7 H -0.000017 0.000018 0.000001 -0.000002 8 H 0.000798 0.000056 -0.000012 0.000054 9 C -0.080317 -0.037756 0.002684 -0.001779 10 H 0.000436 -0.000476 -0.000063 0.000082 11 H 0.001763 0.002104 0.000067 0.002423 12 C 0.543244 0.396220 -0.051674 -0.054724 13 C 5.197640 -0.039346 0.396613 0.399623 14 H -0.039346 0.440899 -0.001926 0.002183 15 H 0.396613 -0.001926 0.467617 -0.021929 16 H 0.399623 0.002183 -0.021929 0.472490 Mulliken atomic charges: 1 1 C -0.203651 2 C -0.437072 3 H 0.221660 4 H 0.212102 5 H 0.208441 6 C -0.447535 7 H 0.227295 8 H 0.226908 9 C -0.468287 10 H 0.223566 11 H 0.221293 12 C -0.208605 13 C -0.421242 14 H 0.234888 15 H 0.208696 16 H 0.201544 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018010 2 C -0.016529 6 C 0.006667 9 C -0.023429 12 C 0.026283 13 C -0.011001 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 750.5931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2281 Y= 0.3784 Z= -0.0427 Tot= 0.4439 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7189 YY= -37.6410 ZZ= -40.0127 XY= 0.8779 XZ= 0.6982 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0720 YY= 1.1498 ZZ= -1.2218 XY= 0.8779 XZ= 0.6982 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4457 YYY= 0.5160 ZZZ= 0.6894 XYY= -1.0242 XXY= -1.1175 XXZ= -6.7546 XZZ= -2.3360 YZZ= 0.7197 YYZ= 0.3018 XYZ= 4.2536 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.0281 YYYY= -195.5553 ZZZZ= -100.8811 XXXY= 13.6601 XXXZ= 6.6404 YYYX= 2.3350 YYYZ= 2.2295 ZZZX= 2.7114 ZZZY= -2.5331 XXYY= -146.2632 XXZZ= -145.7464 YYZZ= -49.1524 XXYZ= 6.1508 YYXZ= -3.9346 ZZXY= -1.4512 N-N= 2.192083646243D+02 E-N=-9.766044750962D+02 KE= 2.312730719735D+02 1|1|UNPC-CHWS-LAP68|FOpt|RHF|3-21G|C6H10|MAW210|03-Dec-2012|0||# opt h f/3-21g geom=connectivity||hexadiene_gauche4_321G||0,1|C,1.5301367197, 2.3167582593,-2.2326738932|C,0.9043281367,3.154347874,-3.0329357527|H, 2.5725433802,2.1144679247,-2.4115412846|H,1.4149928156,3.6277579327,-3 .8498118231|H,-0.1310782466,3.409305045,-2.9159614006|C,0.9574450243,1 .6002904946,-1.0260731529|H,1.3878226207,2.0524164332,-0.1348670696|H, 1.2920895389,0.5676135755,-1.0413867014|C,-0.5832866298,1.6143558054,- 0.9025821836|H,-0.9440592027,2.6343567457,-0.9893179004|H,-0.855512063 3,1.2630981014,0.0866546718|C,-1.2415194831,0.736103665,-1.9406380488| C,-2.0302889301,-0.2799371783,-1.660749946|H,-1.0178560891,0.971794100 9,-2.9650146576|H,-2.4681412685,-0.8846865631,-2.4320533294|H,-2.27299 26027,-0.550252416,-0.6491886181||Version=EM64W-G09RevC.01|State=1-A|H F=-231.6896158|RMSD=4.772e-009|RMSF=7.344e-006|Dipole=0.1360717,0.0192 984,0.1077712|Quadrupole=-0.0703561,-0.8344389,0.9047949,0.1293049,-0. 0981225,-0.8298484|PG=C01 [X(C6H10)]||@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 22:22:36 2012.