Entering Link 1 = C:\G09W\l1.exe PID= 3832. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 14-Feb-2011 ****************************************** %mem=250MB %chk=H:\3rdyearlab3\cis3opt.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; --------- cis 3 opt --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41222 -0.19889 -0.4092 C 0.45581 -0.93032 0.50521 H 0.85152 -1.92812 0.68116 H 0.39966 -0.43507 1.46788 C -0.95701 -1.09389 -0.09346 H -0.87133 -1.54663 -1.07909 H -1.51112 -1.80331 0.51674 C -1.78674 0.16609 -0.21008 H 1.36766 -0.48606 -1.44609 C 2.28597 0.70635 -0.02207 H 2.96096 1.173 -0.71377 H 2.36374 1.0191 1.00354 H -1.54075 1.03543 0.05515 C -3.18386 -0.05838 -0.81777 H -3.73309 -0.74316 -0.20596 H -3.70585 0.87441 -0.8661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5119 estimate D2E/DX2 ! ! R2 R(1,9) 1.0768 estimate D2E/DX2 ! ! R3 R(1,10) 1.3163 estimate D2E/DX2 ! ! R4 R(2,3) 1.0877 estimate D2E/DX2 ! ! R5 R(2,4) 1.084 estimate D2E/DX2 ! ! R6 R(2,5) 1.5431 estimate D2E/DX2 ! ! R7 R(5,6) 1.088 estimate D2E/DX2 ! ! R8 R(5,7) 1.0875 estimate D2E/DX2 ! ! R9 R(5,8) 1.5131 estimate D2E/DX2 ! ! R10 R(8,13) 0.9416 estimate D2E/DX2 ! ! R11 R(8,14) 1.54 estimate D2E/DX2 ! ! R12 R(10,11) 1.0732 estimate D2E/DX2 ! ! R13 R(10,12) 1.0751 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,9) 115.2884 estimate D2E/DX2 ! ! A2 A(2,1,10) 125.0796 estimate D2E/DX2 ! ! A3 A(9,1,10) 119.6066 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.1487 estimate D2E/DX2 ! ! A5 A(1,2,4) 110.4162 estimate D2E/DX2 ! ! A6 A(1,2,5) 113.3164 estimate D2E/DX2 ! ! A7 A(3,2,4) 107.1147 estimate D2E/DX2 ! ! A8 A(3,2,5) 107.3731 estimate D2E/DX2 ! ! A9 A(4,2,5) 110.214 estimate D2E/DX2 ! ! A10 A(2,5,6) 108.8728 estimate D2E/DX2 ! ! A11 A(2,5,7) 108.5399 estimate D2E/DX2 ! ! A12 A(2,5,8) 116.3391 estimate D2E/DX2 ! ! A13 A(6,5,7) 106.0796 estimate D2E/DX2 ! ! A14 A(6,5,8) 108.6539 estimate D2E/DX2 ! ! A15 A(7,5,8) 107.8813 estimate D2E/DX2 ! ! A16 A(5,8,13) 127.1439 estimate D2E/DX2 ! ! A17 A(5,8,14) 113.9861 estimate D2E/DX2 ! ! A18 A(13,8,14) 118.8643 estimate D2E/DX2 ! ! A19 A(1,10,11) 121.7987 estimate D2E/DX2 ! ! A20 A(1,10,12) 121.9137 estimate D2E/DX2 ! ! A21 A(11,10,12) 116.2876 estimate D2E/DX2 ! ! A22 A(8,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(8,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 76.067 estimate D2E/DX2 ! ! D2 D(9,1,2,4) -167.0314 estimate D2E/DX2 ! ! D3 D(9,1,2,5) -42.8439 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -102.0825 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 14.8191 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 139.0066 estimate D2E/DX2 ! ! D7 D(2,1,10,11) 178.1702 estimate D2E/DX2 ! ! D8 D(2,1,10,12) -1.8037 estimate D2E/DX2 ! ! D9 D(9,1,10,11) 0.0947 estimate D2E/DX2 ! ! D10 D(9,1,10,12) -179.8793 estimate D2E/DX2 ! ! D11 D(1,2,5,6) 52.878 estimate D2E/DX2 ! ! D12 D(1,2,5,7) 167.926 estimate D2E/DX2 ! ! D13 D(1,2,5,8) -70.2438 estimate D2E/DX2 ! ! D14 D(3,2,5,6) -66.4786 estimate D2E/DX2 ! ! D15 D(3,2,5,7) 48.5694 estimate D2E/DX2 ! ! D16 D(3,2,5,8) 170.3995 estimate D2E/DX2 ! ! D17 D(4,2,5,6) 177.1755 estimate D2E/DX2 ! ! D18 D(4,2,5,7) -67.7765 estimate D2E/DX2 ! ! D19 D(4,2,5,8) 54.0537 estimate D2E/DX2 ! ! D20 D(2,5,8,13) -1.0691 estimate D2E/DX2 ! ! D21 D(2,5,8,14) 179.821 estimate D2E/DX2 ! ! D22 D(6,5,8,13) -124.3047 estimate D2E/DX2 ! ! D23 D(6,5,8,14) 56.5854 estimate D2E/DX2 ! ! D24 D(7,5,8,13) 121.1077 estimate D2E/DX2 ! ! D25 D(7,5,8,14) -58.0022 estimate D2E/DX2 ! ! D26 D(5,8,14,15) 59.9755 estimate D2E/DX2 ! ! D27 D(5,8,14,16) 179.9755 estimate D2E/DX2 ! ! D28 D(13,8,14,15) -119.2144 estimate D2E/DX2 ! ! D29 D(13,8,14,16) 0.7857 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 1.412222 -0.198889 -0.409199 2 6 0 0.455810 -0.930318 0.505214 3 1 0 0.851518 -1.928119 0.681161 4 1 0 0.399661 -0.435067 1.467878 5 6 0 -0.957009 -1.093891 -0.093459 6 1 0 -0.871334 -1.546628 -1.079089 7 1 0 -1.511117 -1.803311 0.516736 8 6 0 -1.786744 0.166093 -0.210083 9 1 0 1.367659 -0.486061 -1.446089 10 6 0 2.285974 0.706349 -0.022073 11 1 0 2.960962 1.172998 -0.713774 12 1 0 2.363741 1.019097 1.003539 13 1 0 -1.540751 1.035431 0.055152 14 6 0 -3.183859 -0.058376 -0.817771 15 1 0 -3.733092 -0.743162 -0.205961 16 1 0 -3.705848 0.874412 -0.866100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511908 0.000000 3 H 2.119790 1.087727 0.000000 4 H 2.145805 1.084042 1.747084 0.000000 5 C 2.552249 1.543121 2.136994 2.170800 0.000000 6 H 2.734919 2.156656 2.492435 3.055820 1.088016 7 H 3.460844 2.151988 2.371636 2.535318 1.087498 8 C 3.225871 2.596693 3.484317 2.820871 1.513149 9 H 1.076845 2.199186 2.621283 3.070964 2.757380 10 C 1.316345 2.511217 3.081010 2.661008 3.709838 11 H 2.091276 3.490796 4.001565 3.729040 4.568815 12 H 2.093969 2.772859 3.328187 2.487532 4.086012 13 H 3.234071 2.837777 3.859724 2.814845 2.212883 14 C 4.616344 3.969605 4.693293 4.267048 2.560426 15 H 5.178011 4.252964 4.817651 4.469486 2.800412 16 H 5.249321 4.738876 5.569361 4.900754 3.468040 6 7 8 9 10 6 H 0.000000 7 H 1.738352 0.000000 8 C 2.127572 2.117260 0.000000 9 H 2.504511 3.724940 3.450112 0.000000 10 C 4.020172 4.583297 4.112695 2.071948 0.000000 11 H 4.713418 5.511085 4.879372 2.413996 1.073229 12 H 4.624499 4.818453 4.407609 3.042755 1.075052 13 H 2.898560 2.876177 0.941600 3.609365 3.841625 14 C 2.762418 2.761118 1.540000 4.614544 5.580055 15 H 3.097995 2.565810 2.148263 5.255633 6.193873 16 H 3.733801 3.728173 2.148263 5.284671 6.053310 11 12 13 14 15 11 H 0.000000 12 H 1.824698 0.000000 13 H 4.568982 4.018054 0.000000 14 C 6.267848 5.937506 2.158289 0.000000 15 H 6.981397 6.460636 2.835125 1.070000 0.000000 16 H 6.675231 6.352668 2.358448 1.070000 1.747303 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 1.680019 -0.056815 0.441708 2 6 0 0.765610 0.897536 -0.292413 3 1 0 1.093611 1.912497 -0.079297 4 1 0 0.849796 0.753346 -1.363519 5 6 0 -0.709928 0.788545 0.145916 6 1 0 -0.763699 0.886294 1.228197 7 1 0 -1.255007 1.637231 -0.260620 8 6 0 -1.440433 -0.471892 -0.263085 9 1 0 1.505540 -0.137709 1.501240 10 6 0 2.660651 -0.740063 -0.109926 11 1 0 3.297140 -1.382587 0.467885 12 1 0 2.868995 -0.685582 -1.163188 13 1 0 -1.097576 -1.189645 -0.766960 14 6 0 -2.906355 -0.525957 0.205687 15 1 0 -3.444404 0.300313 -0.209865 16 1 0 -3.351780 -1.442279 -0.121193 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9329069 1.5725437 1.4364876 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0228665334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.582181769 A.U. after 15 cycles Convg = 0.1880D-08 -V/T = 2.0021 ********************************************************************** 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 -- -11.20644 -11.17834 -11.17702 -11.17425 -11.16137 Alpha occ. eigenvalues -- -11.16016 -1.10040 -1.04180 -0.96549 -0.86480 Alpha occ. eigenvalues -- -0.79966 -0.76349 -0.65142 -0.62355 -0.59924 Alpha occ. eigenvalues -- -0.59535 -0.55229 -0.52997 -0.49514 -0.47743 Alpha occ. eigenvalues -- -0.47404 -0.36563 -0.30848 Alpha virt. eigenvalues -- 0.09916 0.18638 0.27647 0.29186 0.30299 Alpha virt. eigenvalues -- 0.31887 0.33445 0.35271 0.36424 0.37605 Alpha virt. eigenvalues -- 0.38495 0.39930 0.44886 0.45282 0.48237 Alpha virt. eigenvalues -- 0.52596 0.59418 0.86271 0.89175 0.92165 Alpha virt. eigenvalues -- 0.96777 0.98274 1.00422 1.01834 1.02920 Alpha virt. eigenvalues -- 1.04878 1.06948 1.11046 1.11913 1.14029 Alpha virt. eigenvalues -- 1.18284 1.23312 1.27149 1.30175 1.34582 Alpha virt. eigenvalues -- 1.35472 1.37151 1.39526 1.39973 1.42043 Alpha virt. eigenvalues -- 1.44845 1.45451 1.48688 1.59040 1.63272 Alpha virt. eigenvalues -- 1.74234 1.82988 2.01145 2.05610 2.21728 Alpha virt. eigenvalues -- 2.50971 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280255 0.266462 -0.051094 -0.049306 -0.085601 -0.001584 2 C 0.266462 5.460432 0.386888 0.389641 0.233908 -0.045277 3 H -0.051094 0.386888 0.501269 -0.022525 -0.046987 -0.000982 4 H -0.049306 0.389641 -0.022525 0.497443 -0.038896 0.002843 5 C -0.085601 0.233908 -0.046987 -0.038896 5.504036 0.391163 6 H -0.001584 -0.045277 -0.000982 0.002843 0.391163 0.466971 7 H 0.003580 -0.037250 -0.002266 -0.001199 0.378809 -0.022817 8 C 0.002906 -0.067535 0.003478 -0.001195 0.231066 -0.042113 9 H 0.397650 -0.040911 0.000616 0.002158 -0.000746 0.002472 10 C 0.547291 -0.078569 -0.000806 0.001991 0.001777 0.000091 11 H -0.050859 0.002563 -0.000068 0.000045 -0.000066 0.000000 12 H -0.055485 -0.001624 0.000140 0.002095 0.000016 0.000003 13 H 0.001425 -0.000965 0.000019 0.000514 -0.035534 0.001068 14 C -0.000008 0.002640 -0.000045 0.000003 -0.087763 -0.005743 15 H 0.000000 -0.000010 0.000001 0.000001 -0.001530 0.000359 16 H 0.000001 -0.000067 0.000000 0.000001 0.003573 0.000031 7 8 9 10 11 12 1 C 0.003580 0.002906 0.397650 0.547291 -0.050859 -0.055485 2 C -0.037250 -0.067535 -0.040911 -0.078569 0.002563 -0.001624 3 H -0.002266 0.003478 0.000616 -0.000806 -0.000068 0.000140 4 H -0.001199 -0.001195 0.002158 0.001991 0.000045 0.002095 5 C 0.378809 0.231066 -0.000746 0.001777 -0.000066 0.000016 6 H -0.022817 -0.042113 0.002472 0.000091 0.000000 0.000003 7 H 0.490205 -0.049328 -0.000019 -0.000046 0.000000 0.000000 8 C -0.049328 5.346161 0.000160 0.000114 0.000001 0.000000 9 H -0.000019 0.000160 0.454074 -0.039619 -0.002143 0.002278 10 C -0.000046 0.000114 -0.039619 5.193032 0.396288 0.399958 11 H 0.000000 0.000001 -0.002143 0.396288 0.462806 -0.021449 12 H 0.000000 0.000000 0.002278 0.399958 -0.021449 0.469433 13 H 0.002169 0.396532 0.000057 0.000244 0.000002 0.000014 14 C 0.000869 0.489334 -0.000017 0.000001 0.000000 0.000000 15 H 0.001346 -0.057339 0.000000 0.000000 0.000000 0.000000 16 H -0.000060 -0.052682 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.001425 -0.000008 0.000000 0.000001 2 C -0.000965 0.002640 -0.000010 -0.000067 3 H 0.000019 -0.000045 0.000001 0.000000 4 H 0.000514 0.000003 0.000001 0.000001 5 C -0.035534 -0.087763 -0.001530 0.003573 6 H 0.001068 -0.005743 0.000359 0.000031 7 H 0.002169 0.000869 0.001346 -0.000060 8 C 0.396532 0.489334 -0.057339 -0.052682 9 H 0.000057 -0.000017 0.000000 0.000000 10 C 0.000244 0.000001 0.000000 0.000000 11 H 0.000002 0.000000 0.000000 0.000000 12 H 0.000014 0.000000 0.000000 0.000000 13 H 0.414617 -0.030040 0.002949 -0.002895 14 C -0.030040 5.352669 0.376380 0.378061 15 H 0.002949 0.376380 0.508754 -0.041163 16 H -0.002895 0.378061 -0.041163 0.534204 Mulliken atomic charges: 1 1 C -0.205633 2 C -0.470327 3 H 0.232362 4 H 0.216386 5 C -0.447223 6 H 0.253514 7 H 0.236005 8 C -0.199559 9 H 0.223990 10 C -0.421748 11 H 0.212879 12 H 0.204620 13 H 0.249824 14 C -0.476340 15 H 0.210254 16 H 0.180995 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018357 2 C -0.021579 5 C 0.042296 8 C 0.050265 10 C -0.004249 14 C -0.085091 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 867.8198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9705 Y= 0.5336 Z= -1.0517 Tot= 1.5273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3480 YY= -38.5684 ZZ= -39.0034 XY= -2.1574 XZ= 2.6994 YZ= 0.9032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0414 YY= 1.7382 ZZ= 1.3032 XY= -2.1574 XZ= 2.6994 YZ= 0.9032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.1828 YYY= 2.4243 ZZZ= -1.1501 XYY= -0.4486 XXY= -3.0045 XXZ= -10.5249 XZZ= 7.5809 YZZ= 0.4527 YYZ= -1.4406 XYZ= -2.4209 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -983.9249 YYYY= -173.0188 ZZZZ= -81.5946 XXXY= -34.1764 XXXZ= 26.1835 YYYX= 0.5046 YYYZ= 1.9088 ZZZX= 2.7682 ZZZY= 2.5426 XXYY= -180.8597 XXZZ= -181.7619 YYZZ= -44.4574 XXYZ= 0.5777 YYXZ= 6.0841 ZZXY= -5.2129 N-N= 2.120228665334D+02 E-N=-9.617823577033D+02 KE= 2.311038026687D+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 -0.001261901 0.000911775 -0.000064705 2 6 0.001497896 -0.001027308 0.000998721 3 1 0.000250923 0.000131382 0.000352049 4 1 0.000534989 0.000551424 0.000540851 5 6 0.004810266 0.003364773 0.010611165 6 1 -0.000445837 0.003725460 0.002877823 7 1 -0.000522760 -0.001022197 -0.000391072 8 6 -0.164915729 -0.176696328 -0.101225176 9 1 0.000195177 -0.000260747 -0.000060639 10 6 -0.001252014 0.000861711 0.000321356 11 1 -0.000028351 -0.000077883 -0.000031102 12 1 -0.000112861 0.000027015 -0.000207194 13 1 0.056279152 0.137389659 0.022289281 14 6 0.117188610 0.058791596 0.099824095 15 1 -0.004649665 -0.033259948 -0.025605433 16 1 -0.007567895 0.006589616 -0.010230021 ------------------------------------------------------------------- Cartesian Forces: Max 0.176696328 RMS 0.050110293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.147827326 RMS 0.025149424 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 0.00237 0.00466 0.00592 0.00608 Eigenvalues --- 0.01694 0.03195 0.03195 0.03640 0.03942 Eigenvalues --- 0.05087 0.05271 0.05403 0.09420 0.09935 Eigenvalues --- 0.12907 0.13217 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21980 0.22000 Eigenvalues --- 0.22000 0.22001 0.28244 0.28519 0.31036 Eigenvalues --- 0.31160 0.35043 0.35077 0.35103 0.35510 Eigenvalues --- 0.36378 0.36599 0.36825 0.37230 0.37230 Eigenvalues --- 0.59627 0.62851 RFO step: Lambda=-1.02363950D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.05874186 RMS(Int)= 0.00580765 Iteration 2 RMS(Cart)= 0.00670872 RMS(Int)= 0.00193686 Iteration 3 RMS(Cart)= 0.00003118 RMS(Int)= 0.00193667 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00193667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85709 -0.00082 0.00000 -0.00131 -0.00131 2.85578 R2 2.03494 0.00012 0.00000 0.00017 0.00017 2.03511 R3 2.48753 -0.00034 0.00000 -0.00031 -0.00031 2.48722 R4 2.05551 0.00003 0.00000 0.00004 0.00004 2.05555 R5 2.04854 0.00070 0.00000 0.00101 0.00101 2.04956 R6 2.91608 0.00067 0.00000 0.00115 0.00115 2.91723 R7 2.05605 -0.00419 0.00000 -0.00610 -0.00610 2.04995 R8 2.05507 0.00071 0.00000 0.00104 0.00104 2.05611 R9 2.85944 -0.00282 0.00000 -0.00450 -0.00450 2.85494 R10 1.77937 0.14783 0.00000 0.13935 0.13935 1.91872 R11 2.91018 -0.12516 0.00000 -0.21269 -0.21269 2.69748 R12 2.02811 -0.00003 0.00000 -0.00004 -0.00004 2.02806 R13 2.03155 -0.00020 0.00000 -0.00028 -0.00028 2.03128 R14 2.02201 0.00903 0.00000 0.01253 0.01253 2.03454 R15 2.02201 0.00990 0.00000 0.01373 0.01373 2.03574 A1 2.01216 0.00027 0.00000 0.00056 0.00056 2.01272 A2 2.18305 -0.00059 0.00000 -0.00120 -0.00120 2.18185 A3 2.08753 0.00033 0.00000 0.00071 0.00071 2.08824 A4 1.88755 0.00190 0.00000 0.00550 0.00552 1.89307 A5 1.92713 0.00044 0.00000 -0.00162 -0.00164 1.92548 A6 1.97774 -0.00461 0.00000 -0.00972 -0.00973 1.96801 A7 1.86950 -0.00076 0.00000 -0.00067 -0.00068 1.86883 A8 1.87401 0.00218 0.00000 0.00649 0.00650 1.88052 A9 1.92360 0.00111 0.00000 0.00085 0.00082 1.92442 A10 1.90019 0.00331 0.00000 0.00649 0.00642 1.90661 A11 1.89438 0.00194 0.00000 0.00480 0.00482 1.89920 A12 2.03050 -0.00792 0.00000 -0.01682 -0.01682 2.01368 A13 1.85144 -0.00079 0.00000 0.00067 0.00065 1.85209 A14 1.89637 0.00036 0.00000 -0.00264 -0.00266 1.89371 A15 1.88288 0.00362 0.00000 0.00891 0.00894 1.89183 A16 2.21908 -0.02116 0.00000 -0.04718 -0.04722 2.17186 A17 1.98943 0.02518 0.00000 0.05147 0.05144 2.04087 A18 2.07457 -0.00399 0.00000 -0.00409 -0.00412 2.07045 A19 2.12579 -0.00009 0.00000 -0.00023 -0.00023 2.12555 A20 2.12779 0.00003 0.00000 0.00008 0.00008 2.12787 A21 2.02960 0.00006 0.00000 0.00015 0.00015 2.02976 A22 1.91063 0.03712 0.00000 0.11214 0.10538 2.01601 A23 1.91063 0.01671 0.00000 0.06091 0.05394 1.96457 A24 1.91063 0.00492 0.00000 0.05030 0.03986 1.95049 D1 1.32762 -0.00017 0.00000 -0.00118 -0.00119 1.32643 D2 -2.91525 0.00028 0.00000 0.00032 0.00031 -2.91494 D3 -0.74777 -0.00135 0.00000 -0.00704 -0.00702 -0.75479 D4 -1.78168 -0.00064 0.00000 -0.00382 -0.00383 -1.78550 D5 0.25864 -0.00020 0.00000 -0.00232 -0.00233 0.25631 D6 2.42612 -0.00183 0.00000 -0.00968 -0.00966 2.41646 D7 3.10966 0.00022 0.00000 0.00124 0.00124 3.11089 D8 -0.03148 0.00014 0.00000 0.00082 0.00082 -0.03066 D9 0.00165 -0.00028 0.00000 -0.00151 -0.00151 0.00015 D10 -3.13949 -0.00036 0.00000 -0.00192 -0.00192 -3.14141 D11 0.92290 -0.00001 0.00000 0.00185 0.00183 0.92473 D12 2.93086 0.00185 0.00000 0.00865 0.00866 2.93952 D13 -1.22599 0.00260 0.00000 0.01240 0.01239 -1.21359 D14 -1.16027 -0.00106 0.00000 -0.00349 -0.00349 -1.16377 D15 0.84770 0.00080 0.00000 0.00331 0.00333 0.85103 D16 2.97403 0.00155 0.00000 0.00705 0.00707 2.98110 D17 3.09230 -0.00199 0.00000 -0.00681 -0.00683 3.08547 D18 -1.18292 -0.00013 0.00000 -0.00001 0.00000 -1.18292 D19 0.94341 0.00063 0.00000 0.00373 0.00373 0.94715 D20 -0.01866 0.00196 0.00000 0.01135 0.01130 -0.00736 D21 3.13847 -0.00063 0.00000 -0.00424 -0.00411 3.13436 D22 -2.16953 0.00302 0.00000 0.01710 0.01698 -2.15255 D23 0.98760 0.00043 0.00000 0.00151 0.00157 0.98918 D24 2.11373 0.00188 0.00000 0.01303 0.01293 2.12666 D25 -1.01233 -0.00071 0.00000 -0.00256 -0.00247 -1.01480 D26 1.04677 -0.03268 0.00000 -0.16662 -0.17006 0.87671 D27 3.14116 0.00632 0.00000 0.00096 0.00470 -3.13732 D28 -2.08068 -0.03484 0.00000 -0.18034 -0.18407 -2.26476 D29 0.01371 0.00415 0.00000 -0.01276 -0.00932 0.00439 Item Value Threshold Converged? Maximum Force 0.147827 0.000450 NO RMS Force 0.025149 0.000300 NO Maximum Displacement 0.228424 0.001800 NO RMS Displacement 0.062581 0.001200 NO Predicted change in Energy=-5.305870D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.380206 -0.203457 -0.413298 2 6 0 0.446338 -0.945506 0.514615 3 1 0 0.860059 -1.933972 0.701605 4 1 0 0.385763 -0.439307 1.471905 5 6 0 -0.965226 -1.131412 -0.082070 6 1 0 -0.881529 -1.586999 -1.062989 7 1 0 -1.516093 -1.839340 0.533745 8 6 0 -1.786226 0.130534 -0.208049 9 1 0 1.336279 -0.502674 -1.446897 10 6 0 2.233214 0.727011 -0.040550 11 1 0 2.893183 1.202166 -0.740863 12 1 0 2.307912 1.053219 0.980934 13 1 0 -1.468935 1.052611 0.074830 14 6 0 -3.094074 -0.001824 -0.764484 15 1 0 -3.708593 -0.769917 -0.326838 16 1 0 -3.614484 0.939427 -0.825512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511214 0.000000 3 H 2.123262 1.087748 0.000000 4 H 2.144420 1.084579 1.747096 0.000000 5 C 2.543986 1.543732 2.142409 2.172331 0.000000 6 H 2.729786 2.159532 2.503460 3.057600 1.084789 7 H 3.458548 2.156488 2.383953 2.541121 1.088046 8 C 3.190606 2.581559 3.477424 2.804372 1.510767 9 H 1.076934 2.199006 2.625159 3.070327 2.748634 10 C 1.316182 2.509670 3.084992 2.657234 3.699389 11 H 2.090975 3.489380 4.006204 3.725310 4.557073 12 H 2.093742 2.770886 3.331308 2.482608 4.076275 13 H 3.151758 2.802526 3.838846 2.759990 2.246841 14 C 4.492568 3.880869 4.638726 4.159578 2.504725 15 H 5.120960 4.242915 4.825484 4.484254 2.777886 16 H 5.140334 4.673242 5.532635 4.814667 3.443784 6 7 8 9 10 6 H 0.000000 7 H 1.736637 0.000000 8 C 2.121159 2.122177 0.000000 9 H 2.498363 3.720973 3.418440 0.000000 10 C 4.012686 4.579659 4.066908 2.072301 0.000000 11 H 4.704429 5.506097 4.830026 2.414315 1.073206 12 H 4.617457 4.815588 4.361994 3.042900 1.074905 13 H 2.933806 2.928516 1.015342 3.550181 3.718230 14 C 2.738109 2.748069 1.427447 4.510495 5.425429 15 H 3.033453 2.586760 2.126128 5.174619 6.134153 16 H 3.729379 3.737964 2.092391 5.193826 5.903970 11 12 13 14 15 11 H 0.000000 12 H 1.824641 0.000000 13 H 4.440247 3.884018 0.000000 14 C 6.107159 5.774171 2.111245 0.000000 15 H 6.902462 6.421248 2.915307 1.076631 0.000000 16 H 6.513519 6.192816 2.329551 1.077268 1.783085 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 1.650496 -0.046188 0.441597 2 6 0 0.751395 0.910982 -0.306208 3 1 0 1.095449 1.925492 -0.117547 4 1 0 0.827654 0.742391 -1.374886 5 6 0 -0.722207 0.822304 0.145169 6 1 0 -0.773515 0.936549 1.222705 7 1 0 -1.268971 1.664333 -0.274213 8 6 0 -1.440835 -0.450541 -0.236741 9 1 0 1.480859 -0.103031 1.503567 10 6 0 2.612013 -0.760957 -0.103311 11 1 0 3.238873 -1.405430 0.482753 12 1 0 2.813287 -0.732029 -1.158808 13 1 0 -1.019988 -1.213097 -0.758580 14 6 0 -2.803107 -0.571531 0.172137 15 1 0 -3.435455 0.266042 -0.068160 16 1 0 -3.244731 -1.505639 -0.132685 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6278435 1.6404423 1.4820941 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7656477921 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.637674975 A.U. after 13 cycles Convg = 0.4809D-08 -V/T = 2.0022 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 -0.000395064 0.000525705 0.000217429 2 6 0.000617168 -0.001665359 0.000202670 3 1 0.000318993 0.000199677 -0.000133034 4 1 0.000007523 0.000347491 0.000096890 5 6 0.004079621 -0.000136367 0.013969111 6 1 0.001209956 0.001970665 0.000709715 7 1 0.000530469 -0.000569957 0.000119252 8 6 -0.103985051 -0.070100780 -0.062508727 9 1 0.000269267 -0.000243587 0.000080935 10 6 -0.000974962 0.001013021 0.000016622 11 1 -0.000008299 0.000043318 -0.000033158 12 1 -0.000070783 0.000002635 -0.000098601 13 1 0.031275402 0.046427524 -0.001589903 14 6 0.070371761 0.044402779 0.089879383 15 1 0.001773222 -0.021533594 -0.032162629 16 1 -0.005019224 -0.000683171 -0.008765956 ------------------------------------------------------------------- Cartesian Forces: Max 0.103985051 RMS 0.028723097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.082640340 RMS 0.014216365 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= -5.55D-02 DEPred=-5.31D-02 R= 1.05D+00 SS= 1.41D+00 RLast= 3.88D-01 DXNew= 5.0454D-01 1.1628D+00 Trust test= 1.05D+00 RLast= 3.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00239 0.00462 0.00592 0.00608 Eigenvalues --- 0.01694 0.03164 0.03195 0.03196 0.03730 Eigenvalues --- 0.04000 0.05276 0.05399 0.09342 0.09793 Eigenvalues --- 0.12846 0.13122 0.14890 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16050 0.20137 0.21970 Eigenvalues --- 0.21984 0.22002 0.24691 0.28246 0.31146 Eigenvalues --- 0.31167 0.35053 0.35077 0.35104 0.35511 Eigenvalues --- 0.36378 0.36599 0.36825 0.37230 0.37421 Eigenvalues --- 0.62850 0.73631 RFO step: Lambda=-3.08688821D-02 EMin= 2.30003956D-03 Quartic linear search produced a step of 1.33761. Iteration 1 RMS(Cart)= 0.10242244 RMS(Int)= 0.07759029 Iteration 2 RMS(Cart)= 0.05713447 RMS(Int)= 0.03591471 Iteration 3 RMS(Cart)= 0.03225956 RMS(Int)= 0.02024732 Iteration 4 RMS(Cart)= 0.00271721 RMS(Int)= 0.02003456 Iteration 5 RMS(Cart)= 0.00012201 RMS(Int)= 0.02003416 Iteration 6 RMS(Cart)= 0.00000962 RMS(Int)= 0.02003416 Iteration 7 RMS(Cart)= 0.00000075 RMS(Int)= 0.02003416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85578 -0.00018 -0.00175 0.00180 0.00005 2.85583 R2 2.03511 -0.00002 0.00023 -0.00048 -0.00026 2.03486 R3 2.48722 0.00003 -0.00041 0.00072 0.00030 2.48753 R4 2.05555 -0.00008 0.00005 -0.00055 -0.00050 2.05505 R5 2.04956 0.00025 0.00136 -0.00084 0.00051 2.05007 R6 2.91723 -0.00005 0.00154 -0.00302 -0.00148 2.91575 R7 2.04995 -0.00138 -0.00816 0.00563 -0.00253 2.04743 R8 2.05611 0.00017 0.00139 -0.00132 0.00007 2.05618 R9 2.85494 0.00306 -0.00602 0.02929 0.02327 2.87820 R10 1.91872 0.05149 0.18640 -0.10203 0.08437 2.00309 R11 2.69748 -0.08264 -0.28450 -0.07195 -0.35645 2.34103 R12 2.02806 0.00004 -0.00006 0.00029 0.00023 2.02829 R13 2.03128 -0.00010 -0.00037 0.00008 -0.00030 2.03098 R14 2.03454 0.00128 0.01676 -0.02032 -0.00356 2.03098 R15 2.03574 0.00232 0.01837 -0.01736 0.00101 2.03675 A1 2.01272 0.00010 0.00074 -0.00044 0.00029 2.01301 A2 2.18185 -0.00019 -0.00160 0.00139 -0.00023 2.18162 A3 2.08824 0.00010 0.00095 -0.00080 0.00014 2.08838 A4 1.89307 0.00104 0.00738 0.00110 0.00856 1.90163 A5 1.92548 0.00020 -0.00220 -0.00217 -0.00457 1.92091 A6 1.96801 -0.00255 -0.01302 0.00089 -0.01222 1.95579 A7 1.86883 -0.00027 -0.00091 0.00301 0.00214 1.87097 A8 1.88052 0.00169 0.00870 0.00719 0.01596 1.89647 A9 1.92442 0.00005 0.00109 -0.00944 -0.00853 1.91589 A10 1.90661 0.00147 0.00859 -0.01207 -0.00374 1.90287 A11 1.89920 0.00087 0.00645 -0.00710 -0.00034 1.89887 A12 2.01368 -0.00613 -0.02250 -0.01419 -0.03678 1.97690 A13 1.85209 -0.00018 0.00087 0.00853 0.00917 1.86126 A14 1.89371 0.00105 -0.00355 0.00998 0.00594 1.89965 A15 1.89183 0.00337 0.01196 0.01696 0.02886 1.92069 A16 2.17186 -0.01923 -0.06316 -0.06563 -0.12883 2.04303 A17 2.04087 0.02170 0.06881 0.05917 0.12793 2.16881 A18 2.07045 -0.00247 -0.00551 0.00645 0.00089 2.07134 A19 2.12555 0.00001 -0.00031 0.00076 0.00044 2.12600 A20 2.12787 -0.00003 0.00011 -0.00055 -0.00044 2.12743 A21 2.02976 0.00002 0.00021 -0.00021 0.00000 2.02975 A22 2.01601 0.02734 0.14096 0.13305 0.18029 2.19630 A23 1.96457 0.01531 0.07215 0.13842 0.11647 2.08104 A24 1.95049 -0.00080 0.05332 0.07391 0.03074 1.98123 D1 1.32643 -0.00013 -0.00159 -0.00461 -0.00620 1.32024 D2 -2.91494 0.00027 0.00041 -0.00156 -0.00119 -2.91613 D3 -0.75479 -0.00136 -0.00939 -0.01486 -0.02421 -0.77900 D4 -1.78550 -0.00060 -0.00512 -0.01072 -0.01584 -1.80135 D5 0.25631 -0.00020 -0.00312 -0.00767 -0.01084 0.24547 D6 2.41646 -0.00183 -0.01293 -0.02098 -0.03386 2.38260 D7 3.11089 0.00028 0.00165 0.00505 0.00670 3.11760 D8 -0.03066 0.00019 0.00110 0.00380 0.00489 -0.02577 D9 0.00015 -0.00021 -0.00201 -0.00132 -0.00333 -0.00318 D10 -3.14141 -0.00030 -0.00257 -0.00257 -0.00514 3.13664 D11 0.92473 0.00029 0.00245 0.01050 0.01298 0.93771 D12 2.93952 0.00135 0.01158 0.01020 0.02168 2.96120 D13 -1.21359 0.00215 0.01658 0.01699 0.03347 -1.18012 D14 -1.16377 -0.00059 -0.00467 0.00382 -0.00076 -1.16453 D15 0.85103 0.00047 0.00446 0.00352 0.00793 0.85896 D16 2.98110 0.00127 0.00945 0.01030 0.01973 3.00082 D17 3.08547 -0.00126 -0.00913 0.00122 -0.00778 3.07769 D18 -1.18292 -0.00020 0.00000 0.00092 0.00092 -1.18200 D19 0.94715 0.00060 0.00499 0.00771 0.01271 0.95986 D20 -0.00736 0.00122 0.01511 -0.00626 0.00885 0.00149 D21 3.13436 -0.00030 -0.00549 0.01026 0.00514 3.13950 D22 -2.15255 0.00280 0.02271 0.01180 0.03440 -2.11815 D23 0.98918 0.00128 0.00211 0.02832 0.03068 1.01986 D24 2.12666 0.00071 0.01729 -0.01230 0.00456 2.13122 D25 -1.01480 -0.00081 -0.00331 0.00422 0.00084 -1.01396 D26 0.87671 -0.03282 -0.22747 -0.41262 -0.64912 0.22759 D27 -3.13732 0.00667 0.00628 -0.04510 -0.02925 3.11661 D28 -2.26476 -0.03425 -0.24622 -0.39709 -0.65288 -2.91764 D29 0.00439 0.00524 -0.01247 -0.02957 -0.03301 -0.02862 Item Value Threshold Converged? Maximum Force 0.082640 0.000450 NO RMS Force 0.014216 0.000300 NO Maximum Displacement 0.825801 0.001800 NO RMS Displacement 0.160799 0.001200 NO Predicted change in Energy=-7.005193D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313937 -0.214397 -0.424774 2 6 0 0.433161 -0.977112 0.537693 3 1 0 0.889181 -1.942416 0.744709 4 1 0 0.365157 -0.445578 1.480957 5 6 0 -0.981273 -1.211445 -0.032534 6 1 0 -0.896730 -1.684475 -1.003596 7 1 0 -1.507006 -1.913516 0.611380 8 6 0 -1.791080 0.070220 -0.178543 9 1 0 1.270011 -0.543313 -1.449168 10 6 0 2.116227 0.774772 -0.092159 11 1 0 2.736881 1.267655 -0.815957 12 1 0 2.185174 1.134761 0.918158 13 1 0 -1.320801 0.973761 0.114768 14 6 0 -2.948720 0.117649 -0.617063 15 1 0 -3.601002 -0.723819 -0.763833 16 1 0 -3.455325 1.067813 -0.663956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511239 0.000000 3 H 2.129356 1.087484 0.000000 4 H 2.141364 1.084850 1.748481 0.000000 5 C 2.532971 1.542950 2.153375 2.165660 0.000000 6 H 2.717206 2.155120 2.512484 3.049627 1.083451 7 H 3.452294 2.155581 2.400067 2.532983 1.088083 8 C 3.127741 2.560692 3.476621 2.769358 1.523079 9 H 1.076799 2.199117 2.629756 3.068215 2.742541 10 C 1.316343 2.509686 3.096627 2.651451 3.680098 11 H 2.091477 3.489767 4.019232 3.719685 4.536999 12 H 2.093501 2.770254 3.343456 2.475212 4.053996 13 H 2.940182 2.657283 3.712806 2.592961 2.216327 14 C 4.279891 3.737523 4.563745 3.962409 2.445201 15 H 4.952887 4.246480 4.891054 4.565842 2.763251 16 H 4.944404 4.554778 5.469967 4.635416 3.422666 6 7 8 9 10 6 H 0.000000 7 H 1.741563 0.000000 8 C 2.135305 2.154039 0.000000 9 H 2.489087 3.719562 3.370636 0.000000 10 C 3.994562 4.566145 3.971260 2.072415 0.000000 11 H 4.685446 5.492515 4.726794 2.415008 1.073326 12 H 4.597755 4.797738 4.259882 3.042644 1.074749 13 H 2.914927 2.935586 1.059991 3.385220 3.448996 14 C 2.758210 2.777273 1.238822 4.350513 5.134298 15 H 2.879832 2.773339 2.061281 4.922300 5.948414 16 H 3.773176 3.782955 2.000133 5.053819 5.608477 11 12 13 14 15 11 H 0.000000 12 H 1.824609 0.000000 13 H 4.173416 3.600446 0.000000 14 C 5.804147 5.454198 1.979552 0.000000 15 H 6.643601 6.305809 2.975405 1.074747 0.000000 16 H 6.197294 5.858565 2.274083 1.077803 1.800317 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 1.595948 -0.027182 0.443955 2 6 0 0.730821 0.939593 -0.331122 3 1 0 1.114346 1.947482 -0.190802 4 1 0 0.786131 0.720155 -1.392106 5 6 0 -0.739966 0.901896 0.133698 6 1 0 -0.775882 1.058230 1.205209 7 1 0 -1.272735 1.734693 -0.320759 8 6 0 -1.441726 -0.409075 -0.195932 9 1 0 1.441024 -0.031844 1.509541 10 6 0 2.507050 -0.816269 -0.085190 11 1 0 3.109062 -1.469174 0.517575 12 1 0 2.688450 -0.843934 -1.144158 13 1 0 -0.871010 -1.148906 -0.696448 14 6 0 -2.621966 -0.658493 0.086031 15 1 0 -3.356118 0.056388 0.410142 16 1 0 -3.044229 -1.605903 -0.206831 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9509961 1.7809483 1.5694265 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4867548034 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.676416384 A.U. after 14 cycles Convg = 0.2123D-08 -V/T = 2.0004 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 0.000587329 0.000136365 0.000740155 2 6 0.000457165 0.000136890 -0.000118559 3 1 -0.000171765 -0.000009905 -0.000825972 4 1 0.000307947 -0.000090099 0.000222805 5 6 -0.000108437 -0.000768649 0.005140782 6 1 0.000797004 -0.000715763 -0.001369848 7 1 -0.000481694 0.002170938 -0.000398203 8 6 0.115489428 -0.021319530 0.036872815 9 1 0.000482396 -0.000427385 0.000033155 10 6 -0.000980692 0.000912419 -0.000242235 11 1 -0.000051820 0.000041849 -0.000013628 12 1 0.000051285 -0.000069206 0.000034579 13 1 0.012591211 0.008395621 0.000000460 14 6 -0.133020211 0.017298405 -0.024371057 15 1 0.006317377 -0.004151156 -0.010939929 16 1 -0.002266525 -0.001540796 -0.004765321 ------------------------------------------------------------------- Cartesian Forces: Max 0.133020211 RMS 0.026698557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.135148432 RMS 0.016673602 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 2 3 DE= -3.87D-02 DEPred=-7.01D-02 R= 5.53D-01 SS= 1.41D+00 RLast= 1.04D+00 DXNew= 8.4853D-01 3.1092D+00 Trust test= 5.53D-01 RLast= 1.04D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00260 0.00448 0.00591 0.00608 Eigenvalues --- 0.00718 0.01693 0.03195 0.03195 0.03956 Eigenvalues --- 0.04090 0.05354 0.05390 0.09237 0.09429 Eigenvalues --- 0.12763 0.12898 0.15090 0.15998 0.16000 Eigenvalues --- 0.16000 0.16025 0.16113 0.20295 0.21956 Eigenvalues --- 0.21967 0.22001 0.28246 0.31035 0.31160 Eigenvalues --- 0.35047 0.35076 0.35101 0.35511 0.36378 Eigenvalues --- 0.36599 0.36825 0.37229 0.37380 0.50331 Eigenvalues --- 0.62850 0.69686 RFO step: Lambda=-4.50473771D-02 EMin= 2.29984669D-03 Quartic linear search produced a step of -0.18595. Iteration 1 RMS(Cart)= 0.04941597 RMS(Int)= 0.03586718 Iteration 2 RMS(Cart)= 0.03863580 RMS(Int)= 0.00442421 Iteration 3 RMS(Cart)= 0.00284971 RMS(Int)= 0.00321686 Iteration 4 RMS(Cart)= 0.00001315 RMS(Int)= 0.00321684 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00321684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85583 0.00000 -0.00001 -0.00018 -0.00019 2.85564 R2 2.03486 0.00008 0.00005 0.00016 0.00020 2.03506 R3 2.48753 0.00001 -0.00006 -0.00005 -0.00010 2.48742 R4 2.05505 -0.00022 0.00009 -0.00030 -0.00020 2.05484 R5 2.05007 0.00013 -0.00010 0.00028 0.00019 2.05026 R6 2.91575 0.00066 0.00027 0.00147 0.00174 2.91749 R7 2.04743 0.00160 0.00047 0.00187 0.00234 2.04976 R8 2.05618 -0.00140 -0.00001 -0.00201 -0.00203 2.05415 R9 2.87820 -0.00033 -0.00433 -0.00270 -0.00703 2.87118 R10 2.00309 0.01274 -0.01569 0.01710 0.00141 2.00451 R11 2.34103 0.13515 0.06628 0.23890 0.30519 2.64622 R12 2.02829 0.00000 -0.00004 -0.00002 -0.00007 2.02823 R13 2.03098 0.00001 0.00006 0.00001 0.00006 2.03104 R14 2.03098 0.00091 0.00066 0.00309 0.00375 2.03473 R15 2.03675 -0.00009 -0.00019 0.00145 0.00126 2.03802 A1 2.01301 0.00002 -0.00005 0.00016 0.00010 2.01311 A2 2.18162 -0.00001 0.00004 -0.00020 -0.00015 2.18147 A3 2.08838 0.00000 -0.00003 0.00015 0.00012 2.08850 A4 1.90163 0.00019 -0.00159 0.00415 0.00255 1.90418 A5 1.92091 -0.00038 0.00085 -0.00529 -0.00441 1.91650 A6 1.95579 0.00005 0.00227 -0.00144 0.00085 1.95664 A7 1.87097 0.00015 -0.00040 0.00174 0.00134 1.87230 A8 1.89647 0.00022 -0.00297 0.00445 0.00147 1.89795 A9 1.91589 -0.00022 0.00159 -0.00327 -0.00167 1.91422 A10 1.90287 0.00030 0.00069 -0.00043 0.00029 1.90316 A11 1.89887 0.00141 0.00006 0.00505 0.00506 1.90392 A12 1.97690 -0.00250 0.00684 -0.00835 -0.00149 1.97541 A13 1.86126 0.00006 -0.00171 0.00519 0.00351 1.86476 A14 1.89965 0.00105 -0.00110 -0.00073 -0.00175 1.89791 A15 1.92069 -0.00017 -0.00537 0.00006 -0.00529 1.91540 A16 2.04303 -0.00759 0.02396 -0.02550 -0.00159 2.04145 A17 2.16881 0.00301 -0.02379 0.00945 -0.01438 2.15443 A18 2.07134 0.00458 -0.00017 0.01600 0.01579 2.08713 A19 2.12600 0.00001 -0.00008 -0.00003 -0.00011 2.12589 A20 2.12743 -0.00003 0.00008 -0.00005 0.00003 2.12746 A21 2.02975 0.00002 0.00000 0.00008 0.00008 2.02984 A22 2.19630 -0.00662 -0.03353 0.02649 -0.02217 2.17413 A23 2.08104 0.00905 -0.02166 0.06348 0.02666 2.10769 A24 1.98123 0.00021 -0.00572 0.02424 0.00308 1.98432 D1 1.32024 -0.00034 0.00115 -0.00904 -0.00789 1.31235 D2 -2.91613 -0.00026 0.00022 -0.00754 -0.00731 -2.92345 D3 -0.77900 -0.00078 0.00450 -0.01649 -0.01199 -0.79099 D4 -1.80135 -0.00066 0.00295 -0.01571 -0.01276 -1.81410 D5 0.24547 -0.00058 0.00202 -0.01420 -0.01218 0.23329 D6 2.38260 -0.00110 0.00630 -0.02315 -0.01686 2.36574 D7 3.11760 0.00023 -0.00125 0.00410 0.00285 3.12045 D8 -0.02577 0.00024 -0.00091 0.00379 0.00288 -0.02289 D9 -0.00318 -0.00011 0.00062 -0.00283 -0.00221 -0.00539 D10 3.13664 -0.00009 0.00096 -0.00314 -0.00218 3.13445 D11 0.93771 0.00033 -0.00241 0.01089 0.00846 0.94617 D12 2.96120 0.00134 -0.00403 0.01960 0.01560 2.97680 D13 -1.18012 0.00044 -0.00622 0.01768 0.01148 -1.16865 D14 -1.16453 -0.00009 0.00014 0.00363 0.00375 -1.16078 D15 0.85896 0.00092 -0.00148 0.01235 0.01089 0.86985 D16 3.00082 0.00002 -0.00367 0.01043 0.00676 3.00759 D17 3.07769 -0.00028 0.00145 0.00082 0.00223 3.07992 D18 -1.18200 0.00073 -0.00017 0.00953 0.00937 -1.17263 D19 0.95986 -0.00017 -0.00236 0.00761 0.00524 0.96510 D20 0.00149 0.00034 -0.00165 0.01752 0.01582 0.01731 D21 3.13950 -0.00016 -0.00096 -0.00033 -0.00129 3.13821 D22 -2.11815 0.00086 -0.00640 0.02412 0.01768 -2.10047 D23 1.01986 0.00036 -0.00571 0.00627 0.00057 1.02043 D24 2.13122 0.00029 -0.00085 0.01826 0.01744 2.14865 D25 -1.01396 -0.00021 -0.00016 0.00042 0.00033 -1.01363 D26 0.22759 -0.01028 0.12071 -0.50150 -0.37951 -0.15192 D27 3.11661 0.00324 0.00544 0.07883 0.08306 -3.08351 D28 -2.91764 -0.01081 0.12141 -0.51969 -0.39708 2.96847 D29 -0.02862 0.00271 0.00614 0.06064 0.06550 0.03688 Item Value Threshold Converged? Maximum Force 0.135148 0.000450 NO RMS Force 0.016674 0.000300 NO Maximum Displacement 0.464767 0.001800 NO RMS Displacement 0.082098 0.001200 NO Predicted change in Energy=-3.479765D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.325922 -0.220642 -0.426707 2 6 0 0.466185 -0.990262 0.549038 3 1 0 0.921450 -1.959778 0.736549 4 1 0 0.425573 -0.464584 1.497263 5 6 0 -0.965494 -1.209511 0.014467 6 1 0 -0.910716 -1.679136 -0.961750 7 1 0 -1.486920 -1.903322 0.668938 8 6 0 -1.762214 0.078449 -0.107408 9 1 0 1.261574 -0.543611 -1.452027 10 6 0 2.129438 0.771182 -0.105361 11 1 0 2.732765 1.270813 -0.839063 12 1 0 2.216768 1.126665 0.905164 13 1 0 -1.267714 0.977288 0.162268 14 6 0 -3.081921 0.128327 -0.573005 15 1 0 -3.607522 -0.703734 -1.009777 16 1 0 -3.589381 1.072416 -0.692508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511140 0.000000 3 H 2.131046 1.087377 0.000000 4 H 2.138176 1.084950 1.749338 0.000000 5 C 2.534381 1.543872 2.155194 2.165333 0.000000 6 H 2.723238 2.157054 2.513923 3.050828 1.084688 7 H 3.456000 2.159322 2.409980 2.532533 1.087010 8 C 3.118973 2.557112 3.474001 2.766996 1.519361 9 H 1.076907 2.199182 2.628893 3.066505 2.748429 10 C 1.316289 2.509449 3.102610 2.645501 3.676426 11 H 2.091335 3.489509 4.024939 3.713914 4.534053 12 H 2.093495 2.769973 3.351479 2.468002 4.046956 13 H 2.916998 2.650896 3.707910 2.593922 2.212526 14 C 4.424055 3.885779 4.701286 4.115832 2.571808 15 H 4.991214 4.371165 5.013869 4.754819 2.878402 16 H 5.089485 4.716321 5.619964 4.824658 3.548491 6 7 8 9 10 6 H 0.000000 7 H 1.743965 0.000000 8 C 2.131678 2.146140 0.000000 9 H 2.499726 3.728475 3.367232 0.000000 10 C 3.997498 4.564051 3.952826 2.072529 0.000000 11 H 4.689584 5.491352 4.707641 2.415007 1.073291 12 H 4.597721 4.791026 4.237494 3.042789 1.074781 13 H 2.906450 2.933033 1.060739 3.363983 3.413905 14 C 2.851697 2.866016 1.400320 4.482201 5.271643 15 H 2.868184 2.958724 2.198009 4.891760 5.992166 16 H 3.849516 3.889588 2.160753 5.169157 5.756768 11 12 13 14 15 11 H 0.000000 12 H 1.824653 0.000000 13 H 4.134326 3.565925 0.000000 14 C 5.931832 5.590864 2.133708 0.000000 15 H 6.642831 6.398414 3.110342 1.076732 0.000000 16 H 6.326956 6.022197 2.475849 1.078471 1.804355 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 1.612102 -0.047116 0.453150 2 6 0 0.772606 0.947307 -0.314907 3 1 0 1.164910 1.947712 -0.148545 4 1 0 0.844961 0.745604 -1.378484 5 6 0 -0.708270 0.916371 0.120509 6 1 0 -0.764363 1.056827 1.194601 7 1 0 -1.230106 1.754424 -0.334403 8 6 0 -1.410520 -0.382007 -0.239376 9 1 0 1.445122 -0.066991 1.516848 10 6 0 2.511685 -0.846514 -0.080076 11 1 0 3.093962 -1.521430 0.517750 12 1 0 2.702885 -0.860986 -1.137614 13 1 0 -0.829228 -1.124741 -0.724776 14 6 0 -2.754124 -0.640812 0.058358 15 1 0 -3.373936 -0.015518 0.678189 16 1 0 -3.195086 -1.598270 -0.169517 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8102212 1.7202976 1.5201232 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2620223298 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.679097622 A.U. after 12 cycles Convg = 0.7641D-08 -V/T = 2.0028 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 0.000123317 -0.000141305 -0.000008219 2 6 0.000046847 0.001352646 0.000434678 3 1 -0.000520096 -0.000001840 -0.000960929 4 1 0.000181084 -0.000497787 0.000427063 5 6 -0.002838775 -0.000559959 -0.000784799 6 1 0.000914391 -0.001724231 -0.000549746 7 1 0.000210820 0.001757876 -0.000423054 8 6 -0.087757881 -0.012001458 -0.031693164 9 1 0.000627063 -0.000465831 0.000088842 10 6 -0.000950758 0.000942818 -0.000066147 11 1 -0.000050303 0.000029210 -0.000012109 12 1 0.000091914 -0.000106608 0.000017795 13 1 0.001892545 0.009356233 0.005078037 14 6 0.080122842 0.008187943 0.013514908 15 1 0.004460477 -0.004937630 0.009461065 16 1 0.003446513 -0.001190077 0.005475778 ------------------------------------------------------------------- Cartesian Forces: Max 0.087757881 RMS 0.018163517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.092348832 RMS 0.011455210 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.68D-03 DEPred=-3.48D-02 R= 7.71D-02 Trust test= 7.71D-02 RLast= 6.41D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00275 0.00448 0.00589 0.00606 Eigenvalues --- 0.00811 0.01693 0.03195 0.03195 0.03973 Eigenvalues --- 0.04093 0.05347 0.05386 0.09244 0.09424 Eigenvalues --- 0.12766 0.12884 0.15116 0.15982 0.15999 Eigenvalues --- 0.16000 0.16000 0.16073 0.20346 0.21947 Eigenvalues --- 0.21964 0.22001 0.28246 0.31034 0.31160 Eigenvalues --- 0.35047 0.35076 0.35098 0.35511 0.36378 Eigenvalues --- 0.36599 0.36825 0.37227 0.37401 0.62849 Eigenvalues --- 0.64402 0.69823 RFO step: Lambda=-8.56510225D-03 EMin= 2.29899087D-03 Quartic linear search produced a step of -0.50307. Iteration 1 RMS(Cart)= 0.06727339 RMS(Int)= 0.07524936 Iteration 2 RMS(Cart)= 0.03613684 RMS(Int)= 0.04209115 Iteration 3 RMS(Cart)= 0.03584842 RMS(Int)= 0.01602670 Iteration 4 RMS(Cart)= 0.00724417 RMS(Int)= 0.01450158 Iteration 5 RMS(Cart)= 0.00029802 RMS(Int)= 0.01449894 Iteration 6 RMS(Cart)= 0.00001972 RMS(Int)= 0.01449893 Iteration 7 RMS(Cart)= 0.00000139 RMS(Int)= 0.01449893 Iteration 8 RMS(Cart)= 0.00000010 RMS(Int)= 0.01449893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85564 0.00003 0.00009 0.00001 0.00010 2.85574 R2 2.03506 0.00002 -0.00010 0.00014 0.00004 2.03510 R3 2.48742 0.00008 0.00005 0.00012 0.00018 2.48760 R4 2.05484 -0.00038 0.00010 -0.00108 -0.00098 2.05386 R5 2.05026 0.00013 -0.00010 0.00056 0.00046 2.05072 R6 2.91749 -0.00029 -0.00088 0.00082 -0.00005 2.91744 R7 2.04976 0.00129 -0.00118 0.00444 0.00327 2.05303 R8 2.05415 -0.00148 0.00102 -0.00490 -0.00389 2.05027 R9 2.87118 -0.00178 0.00353 0.00029 0.00383 2.87500 R10 2.00451 0.01010 -0.00071 0.03974 0.03903 2.04354 R11 2.64622 -0.09235 -0.15353 0.08063 -0.07290 2.57332 R12 2.02823 -0.00001 0.00003 0.00003 0.00006 2.02829 R13 2.03104 -0.00001 -0.00003 -0.00005 -0.00008 2.03096 R14 2.03473 -0.00220 -0.00189 -0.00159 -0.00348 2.03125 R15 2.03802 -0.00327 -0.00064 -0.00414 -0.00477 2.03324 A1 2.01311 0.00017 -0.00005 0.00062 0.00056 2.01367 A2 2.18147 -0.00022 0.00008 -0.00064 -0.00057 2.18090 A3 2.08850 0.00005 -0.00006 0.00015 0.00008 2.08859 A4 1.90418 0.00039 -0.00128 0.00655 0.00528 1.90946 A5 1.91650 0.00014 0.00222 -0.00527 -0.00309 1.91341 A6 1.95664 -0.00050 -0.00043 -0.00445 -0.00490 1.95174 A7 1.87230 0.00005 -0.00067 0.00289 0.00222 1.87453 A8 1.89795 0.00006 -0.00074 0.00673 0.00600 1.90395 A9 1.91422 -0.00011 0.00084 -0.00592 -0.00511 1.90912 A10 1.90316 0.00042 -0.00015 -0.00008 -0.00017 1.90300 A11 1.90392 0.00140 -0.00254 0.00610 0.00354 1.90746 A12 1.97541 -0.00414 0.00075 -0.02701 -0.02628 1.94912 A13 1.86476 -0.00047 -0.00176 0.00810 0.00627 1.87103 A14 1.89791 0.00230 0.00088 0.01209 0.01288 1.91079 A15 1.91540 0.00068 0.00266 0.00273 0.00530 1.92070 A16 2.04145 0.00125 0.00080 -0.05121 -0.05080 1.99064 A17 2.15443 0.00180 0.00724 0.04045 0.04728 2.20170 A18 2.08713 -0.00303 -0.00794 0.01159 0.00322 2.09035 A19 2.12589 0.00000 0.00006 0.00012 0.00017 2.12606 A20 2.12746 -0.00002 -0.00001 -0.00024 -0.00026 2.12720 A21 2.02984 0.00002 -0.00004 0.00013 0.00009 2.02992 A22 2.17413 -0.00723 0.01115 -0.00137 -0.05342 2.12071 A23 2.10769 0.00014 -0.01341 0.06467 -0.01225 2.09545 A24 1.98432 0.00844 -0.00155 0.03030 -0.04411 1.94021 D1 1.31235 -0.00063 0.00397 -0.02295 -0.01898 1.29337 D2 -2.92345 -0.00025 0.00368 -0.01866 -0.01499 -2.93844 D3 -0.79099 -0.00064 0.00603 -0.03297 -0.02693 -0.81792 D4 -1.81410 -0.00086 0.00642 -0.03350 -0.02709 -1.84119 D5 0.23329 -0.00048 0.00613 -0.02922 -0.02310 0.21019 D6 2.36574 -0.00087 0.00848 -0.04353 -0.03504 2.33070 D7 3.12045 0.00017 -0.00144 0.00723 0.00579 3.12624 D8 -0.02289 0.00024 -0.00145 0.00784 0.00639 -0.01650 D9 -0.00539 -0.00007 0.00111 -0.00375 -0.00264 -0.00803 D10 3.13445 0.00000 0.00110 -0.00315 -0.00205 3.13240 D11 0.94617 0.00050 -0.00426 0.02089 0.01666 0.96283 D12 2.97680 0.00095 -0.00785 0.03393 0.02606 3.00285 D13 -1.16865 0.00002 -0.00577 0.02344 0.01765 -1.15100 D14 -1.16078 0.00030 -0.00189 0.01098 0.00912 -1.15166 D15 0.86985 0.00075 -0.00548 0.02401 0.01852 0.88837 D16 3.00759 -0.00018 -0.00340 0.01353 0.01011 3.01770 D17 3.07992 0.00026 -0.00112 0.00697 0.00589 3.08582 D18 -1.17263 0.00071 -0.00471 0.02001 0.01529 -1.15734 D19 0.96510 -0.00022 -0.00264 0.00952 0.00688 0.97199 D20 0.01731 -0.00037 -0.00796 -0.01965 -0.02732 -0.01001 D21 3.13821 0.00057 0.00065 0.02681 0.02709 -3.11789 D22 -2.10047 0.00019 -0.00889 -0.01034 -0.01883 -2.11931 D23 1.02043 0.00113 -0.00029 0.03612 0.03558 1.05601 D24 2.14865 -0.00094 -0.00877 -0.02849 -0.03697 2.11168 D25 -1.01363 0.00000 -0.00017 0.01797 0.01744 -0.99619 D26 -0.15192 0.00587 0.19092 0.41267 0.58768 0.43576 D27 -3.08351 -0.00339 -0.04179 -0.16147 -0.18826 3.01141 D28 2.96847 0.00688 0.19976 0.45959 0.64435 -2.67036 D29 0.03688 -0.00238 -0.03295 -0.11455 -0.13158 -0.09471 Item Value Threshold Converged? Maximum Force 0.092349 0.000450 NO RMS Force 0.011455 0.000300 NO Maximum Displacement 0.731882 0.001800 NO RMS Displacement 0.124100 0.001200 NO Predicted change in Energy=-4.264096D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.330099 -0.230589 -0.414967 2 6 0 0.449182 -1.005095 0.537837 3 1 0 0.913933 -1.961470 0.762806 4 1 0 0.356605 -0.461392 1.472430 5 6 0 -0.955793 -1.252873 -0.052164 6 1 0 -0.853923 -1.746913 -1.014374 7 1 0 -1.503844 -1.926656 0.598053 8 6 0 -1.728508 0.045829 -0.227940 9 1 0 1.329451 -0.581789 -1.433018 10 6 0 2.074560 0.802984 -0.082757 11 1 0 2.693297 1.308352 -0.799548 12 1 0 2.095840 1.188153 0.920365 13 1 0 -1.188411 0.926731 0.090992 14 6 0 -3.000772 0.166182 -0.698265 15 1 0 -3.706419 -0.641102 -0.622482 16 1 0 -3.497502 1.120210 -0.670885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511194 0.000000 3 H 2.134548 1.086857 0.000000 4 H 2.136171 1.085194 1.750547 0.000000 5 C 2.530216 1.543843 2.159204 2.161763 0.000000 6 H 2.725523 2.158179 2.515893 3.049940 1.086417 7 H 3.454575 2.160374 2.423634 2.524442 1.084954 8 C 3.076762 2.536374 3.463138 2.737924 1.521386 9 H 1.076926 2.199621 2.626370 3.066358 2.753080 10 C 1.316381 2.509211 3.115163 2.639815 3.662039 11 H 2.091542 3.489510 4.037180 3.708639 4.520433 12 H 2.093395 2.769141 3.367767 2.459819 4.027020 13 H 2.817494 2.571639 3.634953 2.494459 2.196652 14 C 4.358225 3.847340 4.688981 4.046942 2.571595 15 H 5.057479 4.329879 5.001004 4.574834 2.874973 16 H 5.019550 4.642655 5.568930 4.685019 3.531943 6 7 8 9 10 6 H 0.000000 7 H 1.747749 0.000000 8 C 2.144133 2.150218 0.000000 9 H 2.509960 3.736506 3.346226 0.000000 10 C 3.993232 4.551858 3.880424 2.072677 0.000000 11 H 4.686529 5.480379 4.633903 2.415366 1.073322 12 H 4.589001 4.771126 4.153209 3.042772 1.074738 13 H 2.912403 2.915206 1.081393 3.307244 3.269936 14 C 2.892891 2.881181 1.361743 4.455351 5.152025 15 H 3.084337 2.827311 2.130650 5.101027 5.983010 16 H 3.914958 3.855939 2.116562 5.174662 5.611988 11 12 13 14 15 11 H 0.000000 12 H 1.824693 0.000000 13 H 4.000793 3.397426 0.000000 14 C 5.808375 5.444249 2.118022 0.000000 15 H 6.692390 6.276365 3.050822 1.074890 0.000000 16 H 6.194993 5.815683 2.439220 1.075946 1.774319 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 1.605498 -0.023423 0.442179 2 6 0 0.757834 0.956374 -0.335748 3 1 0 1.163275 1.957835 -0.217630 4 1 0 0.796597 0.713091 -1.392610 5 6 0 -0.711303 0.947281 0.138602 6 1 0 -0.739431 1.135433 1.208233 7 1 0 -1.248717 1.756937 -0.343859 8 6 0 -1.390328 -0.380803 -0.160952 9 1 0 1.481890 0.006884 1.511559 10 6 0 2.458172 -0.872630 -0.091350 11 1 0 3.046026 -1.538225 0.511504 12 1 0 2.603591 -0.938762 -1.154149 13 1 0 -0.753954 -1.098496 -0.660307 14 6 0 -2.687080 -0.698446 0.107156 15 1 0 -3.445091 0.058983 0.191477 16 1 0 -3.100951 -1.623794 -0.253540 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5520334 1.7825948 1.5529800 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4064207207 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.675806467 A.U. after 13 cycles Convg = 0.5203D-08 -V/T = 2.0024 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 0.000465127 -0.000339951 -0.000029078 2 6 0.000300998 0.001201239 0.000841223 3 1 -0.000292707 -0.000179230 -0.001021888 4 1 0.000528942 -0.000905425 0.000630529 5 6 -0.004635544 0.000467232 -0.000215922 6 1 -0.000440943 0.000151517 0.000721588 7 1 -0.000821295 -0.000444086 0.000134723 8 6 -0.038462787 0.006031927 -0.016854682 9 1 0.000692275 -0.000519437 0.000207680 10 6 -0.000752495 0.000518417 -0.000155375 11 1 -0.000089387 -0.000009549 0.000007496 12 1 0.000135453 -0.000081827 0.000074793 13 1 -0.001387975 -0.000108409 -0.012324948 14 6 0.031935805 0.000668548 0.057418994 15 1 0.006547672 -0.009910689 -0.021377025 16 1 0.006276860 0.003459724 -0.008058107 ------------------------------------------------------------------- Cartesian Forces: Max 0.057418994 RMS 0.012089642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.051995397 RMS 0.007482828 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 5 4 DE= 3.29D-03 DEPred=-4.26D-03 R=-7.72D-01 Trust test=-7.72D-01 RLast= 9.18D-01 DXMaxT set to 2.12D-01 ITU= -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00347 0.00459 0.00592 0.00608 Eigenvalues --- 0.01692 0.03195 0.03195 0.04120 0.04128 Eigenvalues --- 0.04696 0.05392 0.05399 0.09175 0.09196 Eigenvalues --- 0.12720 0.12732 0.15014 0.15965 0.16000 Eigenvalues --- 0.16000 0.16000 0.16075 0.20353 0.21928 Eigenvalues --- 0.21964 0.22000 0.28247 0.30312 0.31158 Eigenvalues --- 0.31317 0.35058 0.35077 0.35106 0.35511 Eigenvalues --- 0.36378 0.36599 0.36825 0.37228 0.37459 Eigenvalues --- 0.62850 0.68761 RFO step: Lambda=-1.97361065D-02 EMin= 2.30190603D-03 Quartic linear search produced a step of -0.57151. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.842 Iteration 1 RMS(Cart)= 0.05110246 RMS(Int)= 0.04065848 Iteration 2 RMS(Cart)= 0.03766035 RMS(Int)= 0.00742376 Iteration 3 RMS(Cart)= 0.00763651 RMS(Int)= 0.00193313 Iteration 4 RMS(Cart)= 0.00013611 RMS(Int)= 0.00192787 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00192787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85574 -0.00003 -0.00006 0.00023 0.00017 2.85591 R2 2.03510 -0.00003 -0.00002 -0.00004 -0.00006 2.03503 R3 2.48760 -0.00008 -0.00010 0.00011 0.00001 2.48761 R4 2.05386 -0.00018 0.00056 -0.00101 -0.00044 2.05342 R5 2.05072 0.00004 -0.00026 0.00024 -0.00002 2.05070 R6 2.91744 0.00106 0.00003 0.00100 0.00103 2.91848 R7 2.05303 -0.00075 -0.00187 0.00226 0.00040 2.05343 R8 2.05027 0.00077 0.00222 -0.00210 0.00012 2.05039 R9 2.87500 -0.00223 -0.00219 -0.00201 -0.00419 2.87081 R10 2.04354 -0.00442 -0.02231 0.00894 -0.01336 2.03017 R11 2.57332 -0.05200 0.04166 -0.20256 -0.16090 2.41243 R12 2.02829 -0.00006 -0.00003 -0.00004 -0.00007 2.02821 R13 2.03096 0.00004 0.00005 0.00003 0.00008 2.03104 R14 2.03125 0.00164 0.00199 -0.00336 -0.00137 2.02988 R15 2.03324 -0.00004 0.00273 -0.00673 -0.00401 2.02924 A1 2.01367 0.00010 -0.00032 0.00063 0.00031 2.01399 A2 2.18090 -0.00016 0.00032 -0.00066 -0.00034 2.18057 A3 2.08859 0.00006 -0.00005 0.00005 0.00001 2.08860 A4 1.90946 -0.00032 -0.00302 -0.00076 -0.00378 1.90568 A5 1.91341 0.00001 0.00177 0.00259 0.00436 1.91777 A6 1.95174 0.00069 0.00280 0.00048 0.00328 1.95501 A7 1.87453 0.00005 -0.00127 0.00020 -0.00107 1.87346 A8 1.90395 -0.00048 -0.00343 -0.00241 -0.00584 1.89811 A9 1.90912 0.00001 0.00292 -0.00014 0.00277 1.91189 A10 1.90300 0.00003 0.00010 0.00228 0.00232 1.90532 A11 1.90746 -0.00045 -0.00202 0.00117 -0.00083 1.90663 A12 1.94912 0.00179 0.01502 -0.01006 0.00496 1.95409 A13 1.87103 0.00002 -0.00358 -0.00061 -0.00414 1.86689 A14 1.91079 -0.00086 -0.00736 0.01077 0.00343 1.91422 A15 1.92070 -0.00060 -0.00303 -0.00312 -0.00609 1.91461 A16 1.99064 0.00712 0.02903 0.00738 0.03616 2.02681 A17 2.20170 -0.00612 -0.02702 0.00289 -0.02437 2.17733 A18 2.09035 -0.00093 -0.00184 -0.00948 -0.01157 2.07878 A19 2.12606 -0.00004 -0.00010 0.00000 -0.00010 2.12596 A20 2.12720 0.00003 0.00015 -0.00007 0.00008 2.12728 A21 2.02992 0.00001 -0.00005 0.00007 0.00002 2.02994 A22 2.12071 0.00515 0.03053 -0.02260 0.01710 2.13782 A23 2.09545 -0.00019 0.00700 0.00713 0.02330 2.11874 A24 1.94021 0.00721 0.02521 0.05161 0.08599 2.02620 D1 1.29337 -0.00057 0.01085 -0.02030 -0.00945 1.28392 D2 -2.93844 -0.00069 0.00857 -0.01898 -0.01042 -2.94886 D3 -0.81792 -0.00020 0.01539 -0.01706 -0.00167 -0.81959 D4 -1.84119 -0.00059 0.01548 -0.02313 -0.00765 -1.84884 D5 0.21019 -0.00071 0.01320 -0.02182 -0.00862 0.20157 D6 2.33070 -0.00022 0.02003 -0.01990 0.00013 2.33083 D7 3.12624 0.00006 -0.00331 0.00273 -0.00058 3.12567 D8 -0.01650 0.00016 -0.00365 0.00467 0.00102 -0.01548 D9 -0.00803 0.00004 0.00151 -0.00022 0.00129 -0.00674 D10 3.13240 0.00013 0.00117 0.00173 0.00290 3.13530 D11 0.96283 0.00006 -0.00952 0.01139 0.00186 0.96469 D12 3.00285 -0.00015 -0.01489 0.01262 -0.00226 3.00059 D13 -1.15100 -0.00003 -0.01009 0.00283 -0.00726 -1.15826 D14 -1.15166 0.00034 -0.00521 0.01366 0.00844 -1.14322 D15 0.88837 0.00012 -0.01058 0.01489 0.00431 0.89268 D16 3.01770 0.00024 -0.00578 0.00510 -0.00068 3.01702 D17 3.08582 0.00055 -0.00337 0.01488 0.01150 3.09732 D18 -1.15734 0.00033 -0.00874 0.01611 0.00738 -1.14997 D19 0.97199 0.00045 -0.00393 0.00632 0.00238 0.97437 D20 -0.01001 0.00169 0.01562 0.02117 0.03694 0.02693 D21 -3.11789 -0.00074 -0.01548 -0.00629 -0.02186 -3.13974 D22 -2.11931 0.00107 0.01076 0.01758 0.02841 -2.09089 D23 1.05601 -0.00136 -0.02033 -0.00988 -0.03038 1.02562 D24 2.11168 0.00191 0.02113 0.01374 0.03500 2.14668 D25 -0.99619 -0.00052 -0.00997 -0.01373 -0.02380 -1.01999 D26 0.43576 -0.01825 -0.33586 -0.06645 -0.40237 0.03339 D27 3.01141 0.00888 0.10759 0.02364 0.13094 -3.14083 D28 -2.67036 -0.02094 -0.36825 -0.09565 -0.46361 -3.13397 D29 -0.09471 0.00619 0.07520 -0.00556 0.06970 -0.02501 Item Value Threshold Converged? Maximum Force 0.051995 0.000450 NO RMS Force 0.007483 0.000300 NO Maximum Displacement 0.457582 0.001800 NO RMS Displacement 0.085271 0.001200 NO Predicted change in Energy=-1.415014D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304906 -0.227410 -0.425972 2 6 0 0.438979 -1.001208 0.541182 3 1 0 0.898631 -1.965727 0.739092 4 1 0 0.377880 -0.471939 1.486571 5 6 0 -0.983444 -1.233556 -0.013681 6 1 0 -0.913407 -1.723491 -0.981057 7 1 0 -1.518413 -1.909296 0.645444 8 6 0 -1.758088 0.065794 -0.153257 9 1 0 1.278603 -0.571189 -1.446180 10 6 0 2.066801 0.796280 -0.102791 11 1 0 2.673950 1.301314 -0.829598 12 1 0 2.115797 1.172354 0.902853 13 1 0 -1.231062 0.962145 0.116862 14 6 0 -2.955789 0.156088 -0.585771 15 1 0 -3.534936 -0.704531 -0.864624 16 1 0 -3.452614 1.104931 -0.662990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511284 0.000000 3 H 2.131708 1.086622 0.000000 4 H 2.139391 1.085182 1.749660 0.000000 5 C 2.533547 1.544391 2.155214 2.164260 0.000000 6 H 2.732635 2.160521 2.510194 3.053358 1.086626 7 H 3.456560 2.160296 2.419516 2.523771 1.085018 8 C 3.089057 2.539259 3.461433 2.746007 1.519166 9 H 1.076894 2.199884 2.620025 3.069557 2.758194 10 C 1.316385 2.509077 3.114815 2.643275 3.664992 11 H 2.091457 3.489375 4.035604 3.712277 4.524137 12 H 2.093480 2.768916 3.369846 2.462677 4.029110 13 H 2.853217 2.612247 3.673581 2.553702 2.213472 14 C 4.280903 3.759495 4.594988 3.975219 2.479625 15 H 4.883046 4.225672 4.880475 4.570815 2.741183 16 H 4.946242 4.585886 5.507097 4.666886 3.462214 6 7 8 9 10 6 H 0.000000 7 H 1.745296 0.000000 8 C 2.144826 2.143910 0.000000 9 H 2.519732 3.740150 3.361382 0.000000 10 C 4.000280 4.553434 3.894346 2.072661 0.000000 11 H 4.694839 5.482670 4.650474 2.415250 1.073284 12 H 4.594683 4.771825 4.164952 3.042826 1.074779 13 H 2.918728 2.933794 1.074321 3.330561 3.309329 14 C 2.803638 2.801384 1.276601 4.381701 5.086209 15 H 2.815004 2.792513 2.063161 4.850376 5.849127 16 H 3.814277 3.812965 2.052085 5.080077 5.556351 11 12 13 14 15 11 H 0.000000 12 H 1.824706 0.000000 13 H 4.032362 3.444334 0.000000 14 C 5.750214 5.382358 2.029312 0.000000 15 H 6.524945 6.211075 3.008149 1.074167 0.000000 16 H 6.131975 5.784774 2.358782 1.073826 1.822522 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 1.590159 -0.017738 0.448654 2 6 0 0.737991 0.957136 -0.330710 3 1 0 1.127218 1.962095 -0.191758 4 1 0 0.795196 0.731804 -1.390697 5 6 0 -0.737489 0.928780 0.124591 6 1 0 -0.784136 1.110606 1.194881 7 1 0 -1.276151 1.737765 -0.357747 8 6 0 -1.406474 -0.396268 -0.198785 9 1 0 1.456267 0.003406 1.516983 10 6 0 2.459451 -0.851325 -0.082698 11 1 0 3.050003 -1.513669 0.521029 12 1 0 2.617531 -0.906243 -1.144369 13 1 0 -0.785469 -1.138271 -0.665636 14 6 0 -2.621709 -0.682139 0.068035 15 1 0 -3.292101 0.020144 0.527607 16 1 0 -3.039937 -1.638306 -0.184813 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6456914 1.8151754 1.5840010 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2154588189 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686788687 A.U. after 12 cycles Convg = 0.3919D-08 -V/T = 2.0012 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 -0.000165813 -0.000081195 0.000461671 2 6 0.000479194 -0.000800897 0.000278433 3 1 0.000277176 -0.000340351 -0.000628061 4 1 0.000311295 -0.000481633 0.000101576 5 6 0.001068211 0.000931117 0.000927464 6 1 0.000273406 0.000376828 0.000340748 7 1 -0.000187973 0.000296604 0.000578063 8 6 0.053684671 -0.003938324 0.016073120 9 1 0.000563581 -0.000512929 0.000138736 10 6 -0.000674273 0.000600274 -0.000145683 11 1 -0.000004547 0.000032203 -0.000015057 12 1 0.000016150 -0.000047608 -0.000006958 13 1 0.002800459 -0.000302804 0.001027158 14 6 -0.056001884 0.005316353 -0.016134050 15 1 -0.000982566 -0.000530760 -0.001850264 16 1 -0.001457088 -0.000516878 -0.001146895 ------------------------------------------------------------------- Cartesian Forces: Max 0.056001884 RMS 0.011730718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.061613198 RMS 0.007512422 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 6 DE= -7.69D-03 DEPred=-1.42D-02 R= 5.44D-01 SS= 1.41D+00 RLast= 3.78D-01 DXNew= 3.5676D-01 1.1354D+00 Trust test= 5.44D-01 RLast= 3.78D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00246 0.00447 0.00591 0.00600 Eigenvalues --- 0.01692 0.02152 0.03195 0.03195 0.04102 Eigenvalues --- 0.04113 0.05387 0.05395 0.09221 0.09229 Eigenvalues --- 0.12746 0.12762 0.15138 0.15315 0.16000 Eigenvalues --- 0.16000 0.16000 0.16056 0.20419 0.21966 Eigenvalues --- 0.21981 0.22010 0.28234 0.31021 0.31161 Eigenvalues --- 0.35048 0.35074 0.35094 0.35511 0.36378 Eigenvalues --- 0.36599 0.36825 0.37114 0.37455 0.62016 Eigenvalues --- 0.62861 0.67025 RFO step: Lambda=-3.66621996D-03 EMin= 2.29096896D-03 Quartic linear search produced a step of -0.29382. Iteration 1 RMS(Cart)= 0.08284453 RMS(Int)= 0.00403247 Iteration 2 RMS(Cart)= 0.00445374 RMS(Int)= 0.00038251 Iteration 3 RMS(Cart)= 0.00001119 RMS(Int)= 0.00038241 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85591 -0.00043 -0.00008 -0.00093 -0.00101 2.85491 R2 2.03503 0.00002 0.00001 0.00000 0.00001 2.03504 R3 2.48761 0.00003 -0.00005 0.00003 -0.00002 2.48759 R4 2.05342 0.00030 0.00042 0.00049 0.00091 2.05433 R5 2.05070 -0.00016 -0.00013 -0.00027 -0.00040 2.05030 R6 2.91848 0.00056 -0.00029 0.00120 0.00091 2.91939 R7 2.05343 -0.00046 -0.00108 -0.00141 -0.00249 2.05094 R8 2.05039 0.00026 0.00111 0.00077 0.00187 2.05226 R9 2.87081 0.00121 0.00011 0.00237 0.00248 2.87328 R10 2.03017 0.00138 -0.00754 0.00322 -0.00432 2.02585 R11 2.41243 0.06161 0.06869 0.02321 0.09191 2.50433 R12 2.02821 0.00002 0.00000 0.00003 0.00004 2.02825 R13 2.03104 -0.00002 0.00000 -0.00005 -0.00005 2.03099 R14 2.02988 0.00144 0.00142 0.00214 0.00356 2.03344 R15 2.02924 0.00030 0.00258 0.00006 0.00264 2.03188 A1 2.01399 -0.00005 -0.00026 0.00002 -0.00024 2.01374 A2 2.18057 0.00001 0.00027 -0.00017 0.00008 2.18065 A3 2.08860 0.00004 -0.00003 0.00023 0.00019 2.08879 A4 1.90568 -0.00006 -0.00044 0.00117 0.00073 1.90641 A5 1.91777 0.00007 -0.00037 -0.00128 -0.00166 1.91611 A6 1.95501 -0.00033 0.00048 -0.00208 -0.00161 1.95341 A7 1.87346 -0.00002 -0.00034 0.00111 0.00077 1.87423 A8 1.89811 0.00045 -0.00005 0.00366 0.00361 1.90172 A9 1.91189 -0.00009 0.00069 -0.00236 -0.00168 1.91020 A10 1.90532 -0.00058 -0.00063 -0.00107 -0.00172 1.90359 A11 1.90663 -0.00076 -0.00080 -0.00465 -0.00542 1.90121 A12 1.95409 0.00201 0.00626 0.00291 0.00919 1.96328 A13 1.86689 0.00055 -0.00062 0.00399 0.00337 1.87026 A14 1.91422 -0.00074 -0.00479 0.00035 -0.00445 1.90977 A15 1.91461 -0.00055 0.00023 -0.00149 -0.00122 1.91338 A16 2.02681 -0.00302 0.00430 -0.01020 -0.00594 2.02086 A17 2.17733 0.00065 -0.00673 0.00624 -0.00053 2.17680 A18 2.07878 0.00238 0.00245 0.00430 0.00671 2.08549 A19 2.12596 0.00002 -0.00002 0.00008 0.00006 2.12602 A20 2.12728 -0.00003 0.00005 -0.00014 -0.00008 2.12720 A21 2.02994 0.00001 -0.00003 0.00005 0.00002 2.02996 A22 2.13782 -0.00004 0.01067 0.00130 0.01017 2.14799 A23 2.11874 0.00190 -0.00325 -0.00152 -0.00656 2.11218 A24 2.02620 -0.00182 -0.01231 -0.00626 -0.02039 2.00581 D1 1.28392 -0.00037 0.00835 -0.11020 -0.10185 1.18207 D2 -2.94886 -0.00040 0.00747 -0.10892 -0.10145 -3.05031 D3 -0.81959 -0.00069 0.00840 -0.11424 -0.10584 -0.92543 D4 -1.84884 -0.00046 0.01021 -0.12117 -0.11097 -1.95980 D5 0.20157 -0.00048 0.00932 -0.11989 -0.11057 0.09100 D6 2.33083 -0.00077 0.01026 -0.12521 -0.11496 2.21588 D7 3.12567 0.00007 -0.00153 0.00743 0.00590 3.13156 D8 -0.01548 0.00008 -0.00218 0.00906 0.00688 -0.00860 D9 -0.00674 -0.00002 0.00040 -0.00398 -0.00358 -0.01032 D10 3.13530 -0.00001 -0.00025 -0.00235 -0.00260 3.13270 D11 0.96469 0.00033 -0.00544 0.10239 0.09695 1.06163 D12 3.00059 0.00024 -0.00699 0.10395 0.09697 3.09756 D13 -1.15826 0.00035 -0.00305 0.10077 0.09771 -1.06054 D14 -1.14322 0.00032 -0.00516 0.09979 0.09463 -1.04860 D15 0.89268 0.00022 -0.00671 0.10135 0.09465 0.98733 D16 3.01702 0.00033 -0.00277 0.09817 0.09540 3.11242 D17 3.09732 0.00014 -0.00511 0.09770 0.09259 -3.09328 D18 -1.14997 0.00004 -0.00666 0.09926 0.09261 -1.05736 D19 0.97437 0.00015 -0.00272 0.09608 0.09335 1.06773 D20 0.02693 -0.00008 -0.00283 0.02139 0.01860 0.04553 D21 -3.13974 0.00047 -0.00154 0.03746 0.03591 -3.10383 D22 -2.09089 -0.00017 -0.00281 0.02057 0.01777 -2.07313 D23 1.02562 0.00038 -0.00153 0.03664 0.03508 1.06070 D24 2.14668 -0.00008 0.00058 0.01640 0.01700 2.16368 D25 -1.01999 0.00048 0.00187 0.03247 0.03431 -0.98568 D26 0.03339 -0.00143 -0.05445 0.16243 0.10780 0.14118 D27 -3.14083 0.00022 0.01684 -0.08497 -0.06802 3.07434 D28 -3.13397 -0.00094 -0.05311 0.17875 0.12553 -3.00844 D29 -0.02501 0.00072 0.01818 -0.06865 -0.05028 -0.07529 Item Value Threshold Converged? Maximum Force 0.061613 0.000450 NO RMS Force 0.007512 0.000300 NO Maximum Displacement 0.244734 0.001800 NO RMS Displacement 0.083688 0.001200 NO Predicted change in Energy=-2.750222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318440 -0.243198 -0.416412 2 6 0 0.463811 -1.052847 0.530398 3 1 0 0.919839 -2.028412 0.679082 4 1 0 0.422665 -0.563385 1.497814 5 6 0 -0.970641 -1.246333 -0.009550 6 1 0 -0.925179 -1.779795 -0.953609 7 1 0 -1.527150 -1.869610 0.684164 8 6 0 -1.699874 0.072883 -0.208888 9 1 0 1.349731 -0.601860 -1.431346 10 6 0 1.999582 0.833145 -0.084190 11 1 0 2.599227 1.365769 -0.797436 12 1 0 1.987238 1.226455 0.915933 13 1 0 -1.130755 0.956744 0.001237 14 6 0 -2.953873 0.187276 -0.621986 15 1 0 -3.613965 -0.654964 -0.735116 16 1 0 -3.431301 1.148693 -0.684011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510751 0.000000 3 H 2.132130 1.087104 0.000000 4 H 2.137567 1.084971 1.750374 0.000000 5 C 2.532135 1.544873 2.158651 2.163300 0.000000 6 H 2.771919 2.158709 2.476204 3.050543 1.085309 7 H 3.457436 2.157469 2.452142 2.483954 1.086009 8 C 3.041906 2.548597 3.473734 2.796935 1.520477 9 H 1.076898 2.199246 2.583363 3.072607 2.796601 10 C 1.316374 2.508641 3.152291 2.634332 3.626572 11 H 2.091500 3.488961 4.064593 3.705028 4.493084 12 H 2.093398 2.768517 3.433599 2.447448 3.964877 13 H 2.759138 2.619371 3.684503 2.638872 2.208914 14 C 4.298863 3.813982 4.648408 4.056853 2.522603 15 H 4.959813 4.288134 4.943854 4.613973 2.804163 16 H 4.956713 4.636105 5.557377 4.748118 3.499414 6 7 8 9 10 6 H 0.000000 7 H 1.747208 0.000000 8 C 2.141769 2.144913 0.000000 9 H 2.605951 3.789329 3.354068 0.000000 10 C 4.017160 4.509223 3.778826 2.072770 0.000000 11 H 4.726564 5.448835 4.527717 2.415502 1.073304 12 H 4.584201 4.689377 4.023773 3.042840 1.074752 13 H 2.905621 2.934585 1.072035 3.261035 3.133941 14 C 2.845161 2.823534 1.325235 4.449585 5.024250 15 H 2.922765 2.800806 2.114337 5.012568 5.843808 16 H 3.863854 3.822021 2.093071 5.145990 5.473011 11 12 13 14 15 11 H 0.000000 12 H 1.824711 0.000000 13 H 3.836398 3.260566 0.000000 14 C 5.679485 5.278226 2.074668 0.000000 15 H 6.533836 6.135078 3.050598 1.076052 0.000000 16 H 6.035500 5.650348 2.408095 1.075224 1.813603 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 1.595739 -0.010428 0.448736 2 6 0 0.765658 0.995890 -0.313273 3 1 0 1.155454 1.993961 -0.129669 4 1 0 0.846500 0.807196 -1.378647 5 6 0 -0.720778 0.952673 0.105382 6 1 0 -0.798743 1.190412 1.161458 7 1 0 -1.262116 1.722170 -0.437059 8 6 0 -1.359535 -0.402067 -0.156381 9 1 0 1.511190 0.038982 1.521172 10 6 0 2.384794 -0.908608 -0.102177 11 1 0 2.960227 -1.595013 0.489183 12 1 0 2.489580 -0.994490 -1.168356 13 1 0 -0.707283 -1.157351 -0.548009 14 6 0 -2.631804 -0.693671 0.072854 15 1 0 -3.362788 0.045504 0.350648 16 1 0 -3.036468 -1.654107 -0.191563 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2974299 1.8555170 1.5920576 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6452118306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687998658 A.U. after 12 cycles Convg = 0.2951D-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 0.000076615 -0.000863280 0.000072288 2 6 0.000801001 0.001617640 0.000795901 3 1 -0.000678205 -0.000018874 -0.000525959 4 1 0.000292162 -0.000021650 0.000121114 5 6 -0.001808712 0.000072520 0.000036135 6 1 0.000310830 -0.000228786 -0.000328655 7 1 -0.000044181 0.000071680 -0.000535255 8 6 -0.010755481 -0.002580193 -0.006310702 9 1 0.000482723 -0.000428514 0.000080047 10 6 -0.000239444 0.000394862 -0.000067242 11 1 -0.000137116 0.000116625 -0.000047668 12 1 0.000199847 -0.000208158 0.000086352 13 1 0.001443947 0.001964215 -0.002040642 14 6 0.003496200 0.001864150 0.019638742 15 1 0.004316300 -0.001719076 -0.006721870 16 1 0.002243514 -0.000033160 -0.004252586 ------------------------------------------------------------------- Cartesian Forces: Max 0.019638742 RMS 0.003746157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012206607 RMS 0.002064119 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 6 7 DE= -1.21D-03 DEPred=-2.75D-03 R= 4.40D-01 Trust test= 4.40D-01 RLast= 4.47D-01 DXMaxT set to 3.57D-01 ITU= 0 1 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00282 0.00446 0.00545 0.00593 Eigenvalues --- 0.01691 0.03185 0.03195 0.03267 0.04064 Eigenvalues --- 0.04143 0.05389 0.05392 0.09210 0.09298 Eigenvalues --- 0.12739 0.12801 0.14937 0.15136 0.16000 Eigenvalues --- 0.16000 0.16000 0.16062 0.20424 0.21969 Eigenvalues --- 0.21996 0.22075 0.28224 0.31024 0.31160 Eigenvalues --- 0.35053 0.35073 0.35093 0.35511 0.36378 Eigenvalues --- 0.36599 0.36825 0.37096 0.37460 0.62833 Eigenvalues --- 0.63501 0.75863 RFO step: Lambda=-3.06078874D-03 EMin= 2.26341788D-03 Quartic linear search produced a step of -0.37730. Iteration 1 RMS(Cart)= 0.04389912 RMS(Int)= 0.01385728 Iteration 2 RMS(Cart)= 0.01284829 RMS(Int)= 0.00429866 Iteration 3 RMS(Cart)= 0.00042721 RMS(Int)= 0.00427574 Iteration 4 RMS(Cart)= 0.00000287 RMS(Int)= 0.00427574 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00427574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85491 -0.00039 0.00038 -0.00191 -0.00153 2.85338 R2 2.03504 0.00008 0.00000 0.00025 0.00025 2.03529 R3 2.48759 0.00015 0.00001 0.00026 0.00027 2.48785 R4 2.05433 -0.00034 -0.00034 -0.00073 -0.00108 2.05325 R5 2.05030 0.00009 0.00015 0.00008 0.00023 2.05053 R6 2.91939 0.00099 -0.00034 0.00441 0.00407 2.92346 R7 2.05094 0.00041 0.00094 0.00205 0.00299 2.05393 R8 2.05226 -0.00036 -0.00071 -0.00249 -0.00320 2.04906 R9 2.87328 -0.00084 -0.00093 -0.00239 -0.00332 2.86996 R10 2.02585 0.00199 0.00163 0.01516 0.01679 2.04265 R11 2.50433 -0.01221 -0.03468 0.03905 0.00437 2.50871 R12 2.02825 0.00001 -0.00001 0.00005 0.00003 2.02828 R13 2.03099 0.00000 0.00002 -0.00004 -0.00002 2.03097 R14 2.03344 -0.00060 -0.00134 -0.00006 -0.00141 2.03204 R15 2.03188 -0.00078 -0.00100 -0.00486 -0.00586 2.02602 A1 2.01374 -0.00002 0.00009 0.00014 0.00024 2.01398 A2 2.18065 -0.00006 -0.00003 -0.00071 -0.00074 2.17991 A3 2.08879 0.00008 -0.00007 0.00057 0.00050 2.08929 A4 1.90641 -0.00027 -0.00028 -0.00214 -0.00242 1.90400 A5 1.91611 -0.00007 0.00063 0.00212 0.00274 1.91885 A6 1.95341 0.00079 0.00061 0.00049 0.00109 1.95450 A7 1.87423 0.00024 -0.00029 0.00243 0.00214 1.87637 A8 1.90172 -0.00076 -0.00136 -0.00331 -0.00467 1.89705 A9 1.91020 0.00005 0.00063 0.00044 0.00107 1.91128 A10 1.90359 -0.00024 0.00065 -0.00035 0.00031 1.90390 A11 1.90121 0.00003 0.00205 -0.00216 -0.00016 1.90105 A12 1.96328 0.00039 -0.00347 -0.00212 -0.00561 1.95767 A13 1.87026 -0.00001 -0.00127 0.00286 0.00161 1.87187 A14 1.90977 0.00028 0.00168 0.00948 0.01117 1.92094 A15 1.91338 -0.00046 0.00046 -0.00749 -0.00705 1.90633 A16 2.02086 0.00096 0.00224 -0.00906 -0.00691 2.01395 A17 2.17680 -0.00097 0.00020 0.00292 0.00302 2.17982 A18 2.08549 0.00000 -0.00253 0.00637 0.00374 2.08923 A19 2.12602 0.00005 -0.00002 0.00030 0.00028 2.12630 A20 2.12720 -0.00008 0.00003 -0.00056 -0.00053 2.12666 A21 2.02996 0.00003 -0.00001 0.00026 0.00025 2.03021 A22 2.14799 -0.00207 -0.00384 -0.01974 -0.04373 2.10425 A23 2.11218 0.00139 0.00248 0.03512 0.01745 2.12963 A24 2.00581 0.00237 0.00769 0.04072 0.02791 2.03372 D1 1.18207 -0.00047 0.03843 -0.06075 -0.02232 1.15975 D2 -3.05031 -0.00038 0.03828 -0.05783 -0.01955 -3.06986 D3 -0.92543 0.00016 0.03993 -0.05547 -0.01553 -0.94097 D4 -1.95980 -0.00043 0.04187 -0.06566 -0.02379 -1.98359 D5 0.09100 -0.00034 0.04172 -0.06274 -0.02102 0.06998 D6 2.21588 0.00020 0.04337 -0.06038 -0.01700 2.19888 D7 3.13156 0.00014 -0.00222 0.00745 0.00523 3.13679 D8 -0.00860 0.00023 -0.00260 0.01107 0.00847 -0.00012 D9 -0.01032 0.00018 0.00135 0.00235 0.00370 -0.00663 D10 3.13270 0.00028 0.00098 0.00596 0.00694 3.13965 D11 1.06163 -0.00029 -0.03658 -0.02178 -0.05835 1.00328 D12 3.09756 -0.00042 -0.03659 -0.01976 -0.05634 3.04121 D13 -1.06054 -0.00073 -0.03687 -0.03215 -0.06901 -1.12955 D14 -1.04860 0.00006 -0.03570 -0.01718 -0.05289 -1.10148 D15 0.98733 -0.00008 -0.03571 -0.01516 -0.05088 0.93645 D16 3.11242 -0.00038 -0.03599 -0.02755 -0.06354 3.04887 D17 -3.09328 0.00018 -0.03493 -0.01846 -0.05339 3.13651 D18 -1.05736 0.00005 -0.03494 -0.01644 -0.05138 -1.10874 D19 1.06773 -0.00026 -0.03522 -0.02883 -0.06405 1.00368 D20 0.04553 0.00050 -0.00702 0.01054 0.00353 0.04905 D21 -3.10383 0.00006 -0.01355 0.04569 0.03210 -3.07173 D22 -2.07313 0.00035 -0.00670 0.00576 -0.00093 -2.07406 D23 1.06070 -0.00009 -0.01324 0.04091 0.02765 1.08835 D24 2.16368 0.00047 -0.00641 0.00111 -0.00525 2.15843 D25 -0.98568 0.00003 -0.01295 0.03627 0.02332 -0.96236 D26 0.14118 -0.00627 -0.04067 -0.10271 -0.14179 -0.00060 D27 3.07434 0.00414 0.02566 0.23801 0.26202 -2.94683 D28 -3.00844 -0.00673 -0.04736 -0.06641 -0.11211 -3.12055 D29 -0.07529 0.00369 0.01897 0.27431 0.29169 0.21640 Item Value Threshold Converged? Maximum Force 0.012207 0.000450 NO RMS Force 0.002064 0.000300 NO Maximum Displacement 0.190138 0.001800 NO RMS Displacement 0.049305 0.001200 NO Predicted change in Energy=-2.555400D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.328500 -0.257226 -0.420231 2 6 0 0.459840 -1.045940 0.530184 3 1 0 0.905920 -2.023505 0.691232 4 1 0 0.414307 -0.545453 1.491883 5 6 0 -0.973090 -1.239355 -0.019901 6 1 0 -0.919198 -1.736270 -0.985047 7 1 0 -1.521005 -1.893996 0.648663 8 6 0 -1.718455 0.077196 -0.152679 9 1 0 1.379073 -0.640221 -1.425591 10 6 0 1.999073 0.830024 -0.101751 11 1 0 2.606472 1.350451 -0.817459 12 1 0 1.971868 1.242969 0.890121 13 1 0 -1.148945 0.959956 0.101854 14 6 0 -2.986582 0.197614 -0.526499 15 1 0 -3.571603 -0.672761 -0.764159 16 1 0 -3.418383 1.147076 -0.774537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509943 0.000000 3 H 2.129241 1.086534 0.000000 4 H 2.138926 1.085093 1.751390 0.000000 5 C 2.534197 1.547027 2.156683 2.166070 0.000000 6 H 2.749315 2.161996 2.494688 3.054744 1.086893 7 H 3.455607 2.158004 2.430751 2.504999 1.084316 8 C 3.076906 2.544151 3.465902 2.764226 1.518718 9 H 1.077029 2.198785 2.572604 3.074315 2.804924 10 C 1.316515 2.507553 3.156966 2.634974 3.622538 11 H 2.091801 3.488104 4.068367 3.705820 4.489595 12 H 2.093211 2.766747 3.441752 2.446746 3.957632 13 H 2.809241 2.606775 3.670270 2.577245 2.209687 14 C 4.340288 3.813244 4.644116 4.023936 2.525009 15 H 4.929702 4.250544 4.898050 4.581857 2.761742 16 H 4.962912 4.642438 5.558837 4.763489 3.499141 6 7 8 9 10 6 H 0.000000 7 H 1.748158 0.000000 8 C 2.149491 2.136992 0.000000 9 H 2.584077 3.779541 3.424861 0.000000 10 C 3.985271 4.513796 3.793331 2.073300 0.000000 11 H 4.688954 5.450873 4.557204 2.416425 1.073321 12 H 4.555259 4.700958 4.008109 3.043080 1.074743 13 H 2.916123 2.929585 1.080922 3.359246 3.157270 14 C 2.867796 2.811362 1.327550 4.535336 5.043521 15 H 2.866200 2.773524 2.090575 4.994772 5.807717 16 H 3.821509 3.856639 2.102643 5.160803 5.468272 11 12 13 14 15 11 H 0.000000 12 H 1.824857 0.000000 13 H 3.885973 3.231244 0.000000 14 C 5.718037 5.261730 2.086361 0.000000 15 H 6.501142 6.093992 3.047132 1.075307 0.000000 16 H 6.028440 5.642260 2.439964 1.072126 1.826305 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 1.615279 0.010231 0.446023 2 6 0 0.760766 0.980751 -0.333609 3 1 0 1.143404 1.987249 -0.188327 4 1 0 0.821535 0.758297 -1.393915 5 6 0 -0.718285 0.942566 0.118323 6 1 0 -0.770720 1.161088 1.181730 7 1 0 -1.263998 1.724507 -0.397920 8 6 0 -1.371410 -0.397680 -0.170944 9 1 0 1.565122 0.108184 1.517415 10 6 0 2.385832 -0.913270 -0.089334 11 1 0 2.977368 -1.575908 0.513171 12 1 0 2.460491 -1.042445 -1.153671 13 1 0 -0.721150 -1.147278 -0.599495 14 6 0 -2.650604 -0.681051 0.042953 15 1 0 -3.314165 0.060413 0.450633 16 1 0 -3.027358 -1.683396 -0.010086 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3478892 1.8404867 1.5863631 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4802924367 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687303770 A.U. after 12 cycles Convg = 0.1804D-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 -0.000395577 0.000239285 0.000158927 2 6 0.000231285 -0.000164486 0.000111067 3 1 -0.000165570 -0.000312141 -0.000157874 4 1 0.000178963 -0.000328333 -0.000055400 5 6 -0.001640235 0.000344653 0.003981240 6 1 -0.000362068 0.001384358 0.000425953 7 1 -0.000069458 -0.001683092 0.000120232 8 6 -0.011102456 0.006892540 0.001822297 9 1 0.000279484 -0.000243157 0.000171935 10 6 -0.000039444 0.000070170 -0.000167908 11 1 -0.000018492 0.000022844 0.000012282 12 1 -0.000027504 0.000012664 -0.000011222 13 1 -0.001389465 -0.002356078 -0.006330832 14 6 0.019815007 -0.006238580 -0.010090473 15 1 -0.002043109 0.000685939 0.000245739 16 1 -0.003251359 0.001673413 0.009764037 ------------------------------------------------------------------- Cartesian Forces: Max 0.019815007 RMS 0.004313273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014199730 RMS 0.002461342 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 6 8 7 DE= 6.95D-04 DEPred=-2.56D-03 R=-2.72D-01 Trust test=-2.72D-01 RLast= 4.75D-01 DXMaxT set to 1.78D-01 ITU= -1 0 1 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00424 0.00540 0.00579 0.00596 Eigenvalues --- 0.01692 0.03192 0.03195 0.04056 0.04113 Eigenvalues --- 0.05051 0.05399 0.05403 0.09210 0.09242 Eigenvalues --- 0.12741 0.12831 0.15109 0.15182 0.16000 Eigenvalues --- 0.16000 0.16000 0.16061 0.20445 0.21969 Eigenvalues --- 0.21999 0.22116 0.28215 0.31033 0.31159 Eigenvalues --- 0.35068 0.35077 0.35118 0.35512 0.36378 Eigenvalues --- 0.36599 0.36825 0.37094 0.37493 0.62818 Eigenvalues --- 0.63184 0.77109 RFO step: Lambda=-3.87959175D-03 EMin= 1.99137157D-03 Quartic linear search produced a step of -0.57087. Iteration 1 RMS(Cart)= 0.06116663 RMS(Int)= 0.03864650 Iteration 2 RMS(Cart)= 0.04429727 RMS(Int)= 0.00411959 Iteration 3 RMS(Cart)= 0.00337059 RMS(Int)= 0.00246348 Iteration 4 RMS(Cart)= 0.00001897 RMS(Int)= 0.00246343 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00246343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85338 -0.00017 0.00087 -0.00235 -0.00147 2.85191 R2 2.03529 -0.00006 -0.00014 0.00027 0.00013 2.03542 R3 2.48785 0.00000 -0.00015 0.00040 0.00025 2.48810 R4 2.05325 0.00019 0.00061 -0.00116 -0.00054 2.05271 R5 2.05053 -0.00021 -0.00013 -0.00004 -0.00017 2.05036 R6 2.92346 -0.00003 -0.00232 0.00548 0.00316 2.92662 R7 2.05393 -0.00103 -0.00171 0.00214 0.00043 2.05436 R8 2.04906 0.00113 0.00183 -0.00185 -0.00002 2.04904 R9 2.86996 -0.00002 0.00190 -0.00421 -0.00231 2.86765 R10 2.04265 -0.00415 -0.00959 0.00412 -0.00547 2.03718 R11 2.50871 -0.01420 -0.00250 -0.02906 -0.03156 2.47714 R12 2.02828 -0.00001 -0.00002 0.00005 0.00003 2.02831 R13 2.03097 0.00000 0.00001 0.00000 0.00000 2.03097 R14 2.03204 0.00050 0.00080 -0.00229 -0.00149 2.03055 R15 2.02602 0.00053 0.00334 -0.00656 -0.00321 2.02281 A1 2.01398 -0.00017 -0.00014 -0.00033 -0.00048 2.01350 A2 2.17991 0.00023 0.00042 -0.00024 0.00017 2.18009 A3 2.08929 -0.00006 -0.00028 0.00059 0.00030 2.08959 A4 1.90400 0.00018 0.00138 -0.00583 -0.00445 1.89955 A5 1.91885 0.00005 -0.00157 0.00630 0.00471 1.92356 A6 1.95450 -0.00016 -0.00062 0.00381 0.00316 1.95766 A7 1.87637 -0.00003 -0.00122 0.00195 0.00074 1.87712 A8 1.89705 -0.00012 0.00267 -0.01104 -0.00837 1.88868 A9 1.91128 0.00009 -0.00061 0.00447 0.00384 1.91512 A10 1.90390 0.00024 -0.00017 -0.00072 -0.00090 1.90300 A11 1.90105 -0.00086 0.00009 -0.00141 -0.00130 1.89975 A12 1.95767 0.00133 0.00320 0.00371 0.00692 1.96459 A13 1.87187 0.00007 -0.00092 -0.00239 -0.00332 1.86855 A14 1.92094 -0.00155 -0.00638 0.00491 -0.00147 1.91946 A15 1.90633 0.00073 0.00402 -0.00444 -0.00041 1.90593 A16 2.01395 0.00190 0.00395 0.00966 0.01364 2.02759 A17 2.17982 -0.00180 -0.00172 -0.01100 -0.01270 2.16712 A18 2.08923 -0.00010 -0.00213 0.00133 -0.00077 2.08846 A19 2.12630 0.00003 -0.00016 0.00050 0.00034 2.12665 A20 2.12666 -0.00002 0.00030 -0.00080 -0.00049 2.12617 A21 2.03021 -0.00001 -0.00014 0.00028 0.00014 2.03035 A22 2.10425 0.00301 0.02497 -0.05252 -0.01586 2.08839 A23 2.12963 -0.00043 -0.00996 0.00512 0.00684 2.13648 A24 2.03372 -0.00099 -0.01593 0.02376 0.01958 2.05329 D1 1.15975 -0.00030 0.01274 -0.01881 -0.00607 1.15369 D2 -3.06986 -0.00021 0.01116 -0.01623 -0.00507 -3.07494 D3 -0.94097 -0.00017 0.00887 -0.00351 0.00537 -0.93560 D4 -1.98359 -0.00023 0.01358 -0.01313 0.00045 -1.98314 D5 0.06998 -0.00014 0.01200 -0.01055 0.00144 0.07142 D6 2.19888 -0.00010 0.00971 0.00217 0.01188 2.21076 D7 3.13679 -0.00001 -0.00298 0.00293 -0.00005 3.13673 D8 -0.00012 -0.00006 -0.00484 0.00621 0.00138 0.00125 D9 -0.00663 0.00006 -0.00211 0.00884 0.00673 0.00010 D10 3.13965 0.00001 -0.00396 0.01212 0.00816 -3.13538 D11 1.00328 -0.00016 0.03331 -0.05045 -0.01715 0.98614 D12 3.04121 -0.00042 0.03217 -0.05450 -0.02233 3.01888 D13 -1.12955 0.00076 0.03940 -0.05865 -0.01926 -1.14881 D14 -1.10148 -0.00020 0.03019 -0.03820 -0.00801 -1.10949 D15 0.93645 -0.00047 0.02904 -0.04224 -0.01320 0.92325 D16 3.04887 0.00072 0.03628 -0.04639 -0.01012 3.03875 D17 3.13651 -0.00014 0.03048 -0.03675 -0.00626 3.13025 D18 -1.10874 -0.00041 0.02933 -0.04079 -0.01145 -1.12019 D19 1.00368 0.00078 0.03656 -0.04494 -0.00837 0.99530 D20 0.04905 0.00035 -0.00201 0.03024 0.02824 0.07730 D21 -3.07173 0.00022 -0.01833 0.03089 0.01257 -3.05916 D22 -2.07406 0.00024 0.00053 0.02518 0.02572 -2.04834 D23 1.08835 0.00010 -0.01578 0.02583 0.01005 1.09839 D24 2.15843 0.00063 0.00300 0.02785 0.03084 2.18926 D25 -0.96236 0.00049 -0.01331 0.02850 0.01517 -0.94719 D26 -0.00060 0.00084 0.08094 -0.37861 -0.29821 -0.29881 D27 -2.94683 -0.00894 -0.14958 -0.23442 -0.38347 2.95288 D28 -3.12055 0.00068 0.06400 -0.37802 -0.31454 2.84809 D29 0.21640 -0.00910 -0.16652 -0.23383 -0.39981 -0.18340 Item Value Threshold Converged? Maximum Force 0.014200 0.000450 NO RMS Force 0.002461 0.000300 NO Maximum Displacement 0.553974 0.001800 NO RMS Displacement 0.101750 0.001200 NO Predicted change in Energy=-3.687530D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.337298 -0.269360 -0.415562 2 6 0 0.449873 -1.022429 0.545134 3 1 0 0.882282 -2.002054 0.727585 4 1 0 0.402179 -0.503445 1.496771 5 6 0 -0.980556 -1.221253 -0.014160 6 1 0 -0.918924 -1.731416 -0.972163 7 1 0 -1.532005 -1.870267 0.656962 8 6 0 -1.731460 0.088028 -0.171376 9 1 0 1.392608 -0.678805 -1.410264 10 6 0 2.024014 0.813383 -0.116154 11 1 0 2.644763 1.308168 -0.838588 12 1 0 1.998025 1.247131 0.866834 13 1 0 -1.173999 0.984891 0.045457 14 6 0 -2.986049 0.177410 -0.540617 15 1 0 -3.462527 -0.662228 -1.012390 16 1 0 -3.537729 1.092806 -0.481386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509163 0.000000 3 H 2.125101 1.086247 0.000000 4 H 2.141556 1.085003 1.751564 0.000000 5 C 2.537651 1.548698 2.151744 2.170280 0.000000 6 H 2.745532 2.162974 2.491331 3.057590 1.087122 7 H 3.456314 2.158512 2.418912 2.512877 1.084305 8 C 3.099133 2.550434 3.465288 2.772178 1.517495 9 H 1.077096 2.197819 2.565506 3.076126 2.806290 10 C 1.316646 2.507075 3.153115 2.639302 3.630095 11 H 2.092130 3.487679 4.064087 3.710125 4.496731 12 H 2.093046 2.766074 3.438237 2.451134 3.967495 13 H 2.844696 2.629823 3.689910 2.608792 2.215412 14 C 4.348169 3.797898 4.617617 4.011808 2.501084 15 H 4.852717 4.226404 4.868266 4.610537 2.732975 16 H 5.062185 4.629139 5.529582 4.688710 3.480274 6 7 8 9 10 6 H 0.000000 7 H 1.746194 0.000000 8 C 2.147522 2.135613 0.000000 9 H 2.577421 3.774435 3.447126 0.000000 10 C 3.983671 4.521610 3.825281 2.073649 0.000000 11 H 4.685805 5.457518 4.591866 2.417181 1.073337 12 H 4.556560 4.714162 4.041096 3.043178 1.074746 13 H 2.911861 2.941774 1.078028 3.387400 3.206684 14 C 2.846551 2.782341 1.310848 4.545550 5.068073 15 H 2.759474 2.823652 2.065619 4.871438 5.751765 16 H 3.882684 3.754806 2.090047 5.320681 5.580723 11 12 13 14 15 11 H 0.000000 12 H 1.824955 0.000000 13 H 3.933063 3.287121 0.000000 14 C 5.750952 5.288310 2.068583 0.000000 15 H 6.419630 6.082332 3.011545 1.074519 0.000000 16 H 6.196546 5.699657 2.424135 1.070425 1.835147 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 1.623570 0.022587 0.442056 2 6 0 0.754056 0.962273 -0.357013 3 1 0 1.125573 1.975362 -0.232279 4 1 0 0.812243 0.720143 -1.413052 5 6 0 -0.723230 0.927933 0.106574 6 1 0 -0.767359 1.160567 1.167596 7 1 0 -1.271511 1.706008 -0.412758 8 6 0 -1.385686 -0.411344 -0.158533 9 1 0 1.577905 0.148131 1.510835 10 6 0 2.407156 -0.901196 -0.073865 11 1 0 3.009451 -1.541494 0.542018 12 1 0 2.482933 -1.051780 -1.135307 13 1 0 -0.750144 -1.185602 -0.556971 14 6 0 -2.653462 -0.661899 0.061211 15 1 0 -3.222394 -0.007869 0.696155 16 1 0 -3.131132 -1.553595 -0.288815 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4975426 1.8209757 1.5824752 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6289300675 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.684586984 A.U. after 12 cycles Convg = 0.4574D-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 -0.000491044 0.000684538 0.000265671 2 6 -0.000488139 -0.001377865 -0.000965424 3 1 0.000118535 -0.000507164 0.000485223 4 1 -0.000015933 -0.000027094 -0.000332010 5 6 0.004323230 0.000560746 -0.007473572 6 1 0.000766763 -0.000790576 0.000207543 7 1 -0.000411655 0.000811536 0.000064216 8 6 0.008537938 0.004608564 0.005830304 9 1 -0.000016306 0.000012703 0.000132899 10 6 -0.000244902 0.000114403 -0.000176168 11 1 0.000092256 -0.000083745 0.000054441 12 1 -0.000234445 0.000192853 -0.000115677 13 1 -0.002686895 -0.002399868 0.009517469 14 6 -0.000650967 -0.001839906 -0.011820940 15 1 -0.009322362 -0.002815972 0.011021653 16 1 0.000723926 0.002856848 -0.006695628 ------------------------------------------------------------------- Cartesian Forces: Max 0.011820940 RMS 0.003891023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012167385 RMS 0.002933824 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 -- RFO/linear search Iteration 1 RMS(Cart)= 0.06128999 RMS(Int)= 0.03844319 Iteration 2 RMS(Cart)= 0.04424461 RMS(Int)= 0.00331771 Iteration 3 RMS(Cart)= 0.00338857 RMS(Int)= 0.00001563 Iteration 4 RMS(Cart)= 0.00002003 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 3 6 8 7 DE= 6.95D-04 DEPred=-3.69D-03 R=-1.88D-01 Trust test=-1.88D-01 RLast= 4.75D-01 DXMaxT set to 8.92D-02 ITU= -1 -1 0 1 -1 -1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.57087. Iteration 1 RMS(Cart)= 0.02818361 RMS(Int)= 0.00178258 Iteration 2 RMS(Cart)= 0.00193585 RMS(Int)= 0.00001700 Iteration 3 RMS(Cart)= 0.00000456 RMS(Int)= 0.00001648 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85338 -0.00017 0.00087 0.00000 -0.00060 2.85278 R2 2.03529 -0.00006 -0.00014 0.00000 -0.00002 2.03528 R3 2.48785 0.00000 -0.00015 0.00000 0.00010 2.48795 R4 2.05325 0.00019 0.00061 0.00000 0.00007 2.05332 R5 2.05053 -0.00021 -0.00013 0.00000 -0.00030 2.05023 R6 2.92346 -0.00003 -0.00232 0.00000 0.00084 2.92429 R7 2.05393 -0.00103 -0.00171 0.00000 -0.00128 2.05265 R8 2.04906 0.00113 0.00183 0.00000 0.00180 2.05087 R9 2.86996 -0.00002 0.00190 0.00000 -0.00042 2.86955 R10 2.04265 -0.00415 -0.00959 0.00000 -0.01506 2.02759 R11 2.50871 -0.01420 -0.00250 0.00000 -0.03406 2.47465 R12 2.02828 -0.00001 -0.00002 0.00000 0.00001 2.02829 R13 2.03097 0.00000 0.00001 0.00000 0.00001 2.03098 R14 2.03204 0.00050 0.00080 0.00000 -0.00068 2.03135 R15 2.02602 0.00053 0.00334 0.00000 0.00013 2.02615 A1 2.01398 -0.00017 -0.00014 0.00000 -0.00062 2.01336 A2 2.17991 0.00023 0.00042 0.00000 0.00059 2.18051 A3 2.08929 -0.00006 -0.00028 0.00000 0.00001 2.08930 A4 1.90400 0.00018 0.00138 0.00000 -0.00306 1.90093 A5 1.91885 0.00005 -0.00157 0.00000 0.00315 1.92201 A6 1.95450 -0.00016 -0.00062 0.00000 0.00256 1.95706 A7 1.87637 -0.00003 -0.00122 0.00000 -0.00049 1.87589 A8 1.89705 -0.00012 0.00267 0.00000 -0.00570 1.89135 A9 1.91128 0.00009 -0.00061 0.00000 0.00324 1.91452 A10 1.90390 0.00024 -0.00017 0.00000 -0.00106 1.90284 A11 1.90105 -0.00086 0.00009 0.00000 -0.00122 1.89983 A12 1.95767 0.00133 0.00320 0.00000 0.01012 1.96779 A13 1.87187 0.00007 -0.00092 0.00000 -0.00424 1.86763 A14 1.92094 -0.00155 -0.00638 0.00000 -0.00785 1.91309 A15 1.90633 0.00073 0.00402 0.00000 0.00360 1.90994 A16 2.01395 0.00190 0.00395 0.00000 0.01755 2.03150 A17 2.17982 -0.00180 -0.00172 0.00000 -0.01447 2.16535 A18 2.08923 -0.00010 -0.00213 0.00000 -0.00295 2.08628 A19 2.12630 0.00003 -0.00016 0.00000 0.00019 2.12649 A20 2.12666 -0.00002 0.00030 0.00000 -0.00019 2.12648 A21 2.03021 -0.00001 -0.00014 0.00000 0.00000 2.03021 A22 2.10425 0.00301 0.02497 0.00000 0.00912 2.11338 A23 2.12963 -0.00043 -0.00996 0.00000 -0.00311 2.12653 A24 2.03372 -0.00099 -0.01593 0.00000 0.00366 2.03738 D1 1.15975 -0.00030 0.01274 0.00000 0.00667 1.16642 D2 -3.06986 -0.00021 0.01116 0.00000 0.00610 -3.06377 D3 -0.94097 -0.00017 0.00887 0.00000 0.01423 -0.92674 D4 -1.98359 -0.00023 0.01358 0.00000 0.01403 -1.96956 D5 0.06998 -0.00014 0.01200 0.00000 0.01345 0.08343 D6 2.19888 -0.00010 0.00971 0.00000 0.02159 2.22046 D7 3.13679 -0.00001 -0.00298 0.00000 -0.00304 3.13375 D8 -0.00012 -0.00006 -0.00484 0.00000 -0.00346 -0.00358 D9 -0.00663 0.00006 -0.00211 0.00000 0.00461 -0.00201 D10 -3.14354 0.00001 -0.00396 0.00000 0.00419 -3.13934 D11 1.00328 -0.00016 0.03331 0.00000 0.01617 1.01945 D12 3.04121 -0.00042 0.03217 0.00000 0.00983 3.05104 D13 -1.12955 0.00076 0.03940 0.00000 0.02014 -1.10941 D14 -1.10148 -0.00020 0.03019 0.00000 0.02219 -1.07929 D15 0.93645 -0.00047 0.02904 0.00000 0.01585 0.95230 D16 3.04887 0.00072 0.03628 0.00000 0.02616 3.07503 D17 3.13651 -0.00014 0.03048 0.00000 0.02422 -3.12246 D18 -1.10874 -0.00041 0.02933 0.00000 0.01788 -1.09086 D19 1.00368 0.00078 0.03656 0.00000 0.02819 1.03186 D20 0.04905 0.00035 -0.00201 0.00000 0.02625 0.07530 D21 -3.07173 0.00022 -0.01833 0.00000 -0.00579 -3.07752 D22 -2.07406 0.00024 0.00053 0.00000 0.02628 -2.04777 D23 1.08835 0.00010 -0.01578 0.00000 -0.00575 1.08259 D24 2.15843 0.00063 0.00300 0.00000 0.03387 2.19229 D25 -0.96236 0.00049 -0.01331 0.00000 0.00183 -0.96053 D26 -0.00060 0.00084 0.08094 0.00000 -0.21730 -0.21791 D27 3.33635 -0.00894 -0.14958 0.00000 -0.53309 2.80326 D28 3.16263 0.00068 0.06400 0.00000 -0.25050 2.91213 D29 0.21640 -0.00910 -0.16652 0.00000 -0.56629 -0.34989 Item Value Threshold Converged? Maximum Force 0.012167 0.000450 NO RMS Force 0.002934 0.000300 NO Maximum Displacement 0.104923 0.001800 NO RMS Displacement 0.028283 0.001200 NO Predicted change in Energy=-8.714589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.331834 -0.261188 -0.413815 2 6 0 0.450309 -1.025250 0.544353 3 1 0 0.885889 -2.005342 0.718509 4 1 0 0.406456 -0.513620 1.500069 5 6 0 -0.981587 -1.219454 -0.009378 6 1 0 -0.926325 -1.749331 -0.955974 7 1 0 -1.539804 -1.849955 0.675221 8 6 0 -1.719462 0.093577 -0.202591 9 1 0 1.375289 -0.655617 -1.415071 10 6 0 2.027273 0.813228 -0.105044 11 1 0 2.644956 1.314356 -0.825716 12 1 0 2.010742 1.234554 0.883541 13 1 0 -1.159411 0.988288 -0.010066 14 6 0 -2.966060 0.183839 -0.593366 15 1 0 -3.485872 -0.668447 -0.992003 16 1 0 -3.546435 1.070921 -0.432587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509624 0.000000 3 H 2.126758 1.086572 0.000000 4 H 2.140794 1.084934 1.750979 0.000000 5 C 2.536486 1.547469 2.152884 2.168709 0.000000 6 H 2.758222 2.161110 2.480636 3.055395 1.086218 7 H 3.457815 2.158197 2.431050 2.500819 1.085271 8 C 3.079104 2.552960 3.470121 2.790568 1.518499 9 H 1.077021 2.198081 2.571659 3.075197 2.801562 10 C 1.316565 2.507695 3.150449 2.638931 3.632380 11 H 2.091959 3.488170 4.061938 3.709670 4.498713 12 H 2.093154 2.767077 3.433578 2.451520 3.971586 13 H 2.816115 2.636838 3.698093 2.643515 2.214892 14 C 4.324602 3.798405 4.620719 4.030234 2.499681 15 H 4.869338 4.240427 4.881131 4.624350 2.746016 16 H 5.056913 4.617608 5.516694 4.676673 3.464587 6 7 8 9 10 6 H 0.000000 7 H 1.745646 0.000000 8 C 2.143119 2.140128 0.000000 9 H 2.589287 3.780679 3.407181 0.000000 10 C 4.001816 4.519446 3.816469 2.073345 0.000000 11 H 4.707143 5.456913 4.574574 2.416648 1.073327 12 H 4.573155 4.707863 4.049189 3.043052 1.074751 13 H 2.905792 2.944476 1.072954 3.331842 3.192902 14 C 2.833575 2.789236 1.309527 4.497466 5.056478 15 H 2.778649 2.821840 2.079436 4.879553 5.777268 16 H 3.884936 3.712859 2.084689 5.307502 5.589268 11 12 13 14 15 11 H 0.000000 12 H 1.824872 0.000000 13 H 3.904461 3.302885 0.000000 14 C 5.728487 5.296586 2.061883 0.000000 15 H 6.445635 6.111615 3.020164 1.074945 0.000000 16 H 6.208634 5.713246 2.425538 1.072194 1.828118 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 1.612511 0.011316 0.444364 2 6 0 0.755584 0.971924 -0.344226 3 1 0 1.129788 1.981167 -0.195766 4 1 0 0.825704 0.750974 -1.404106 5 6 0 -0.726163 0.931011 0.100086 6 1 0 -0.785570 1.172579 1.157433 7 1 0 -1.273495 1.701852 -0.432875 8 6 0 -1.377719 -0.417216 -0.152097 9 1 0 1.547067 0.107087 1.515121 10 6 0 2.407938 -0.896115 -0.082141 11 1 0 3.001938 -1.550396 0.527048 12 1 0 2.501134 -1.019927 -1.145661 13 1 0 -0.739415 -1.192132 -0.530655 14 6 0 -2.641261 -0.675286 0.075328 15 1 0 -3.252768 0.002482 0.642950 16 1 0 -3.139728 -1.507486 -0.381372 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4744470 1.8291721 1.5861446 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7341875074 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.683040737 A.U. after 11 cycles Convg = 0.3344D-08 -V/T = 2.0016 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 -0.000280025 0.000043819 0.000228134 2 6 -0.000155714 -0.000389611 -0.000618524 3 1 -0.000155639 -0.000348189 0.000271105 4 1 0.000039043 0.000148780 -0.000232348 5 6 0.004511457 0.000206841 -0.009494396 6 1 0.001091249 -0.001703206 -0.000214015 7 1 -0.000434688 0.001783210 -0.000323694 8 6 0.009808577 -0.000261255 0.001063534 9 1 0.000101953 -0.000099236 0.000091627 10 6 -0.000359483 0.000299015 -0.000126511 11 1 0.000023226 -0.000031815 0.000016197 12 1 -0.000108204 0.000069648 -0.000054301 13 1 -0.001131186 0.000759625 0.011960389 14 6 -0.011134039 -0.004329323 0.004425273 15 1 -0.004691034 -0.001911522 0.007445485 16 1 0.002874506 0.005763218 -0.014437955 ------------------------------------------------------------------- Cartesian Forces: Max 0.014437955 RMS 0.004220628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013755805 RMS 0.003206665 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 6 8 10 7 ITU= 0 -1 -1 0 1 -1 -1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.79726. Iteration 1 RMS(Cart)= 0.06644312 RMS(Int)= 0.01646423 Iteration 2 RMS(Cart)= 0.01855619 RMS(Int)= 0.00070382 Iteration 3 RMS(Cart)= 0.00068501 RMS(Int)= 0.00003126 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00003125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85278 -0.00032 0.00170 0.00000 0.00170 2.85447 R2 2.03528 -0.00004 -0.00019 0.00000 -0.00019 2.03509 R3 2.48795 0.00000 -0.00029 0.00000 -0.00029 2.48766 R4 2.05332 0.00030 0.00080 0.00000 0.00080 2.05413 R5 2.05023 -0.00014 0.00006 0.00000 0.00006 2.05028 R6 2.92429 -0.00102 -0.00391 0.00000 -0.00391 2.92038 R7 2.05265 0.00107 -0.00137 0.00000 -0.00137 2.05128 R8 2.05087 -0.00102 0.00111 0.00000 0.00111 2.05198 R9 2.86955 0.00076 0.00298 0.00000 0.00298 2.87253 R10 2.02759 0.00219 -0.00138 0.00000 -0.00138 2.02621 R11 2.47465 0.01306 0.02367 0.00000 0.02367 2.49831 R12 2.02829 -0.00001 -0.00003 0.00000 -0.00003 2.02826 R13 2.03098 -0.00002 0.00000 0.00000 0.00000 2.03099 R14 2.03135 0.00102 0.00167 0.00000 0.00167 2.03302 R15 2.02615 0.00105 0.00457 0.00000 0.00457 2.03072 A1 2.01336 -0.00006 0.00030 0.00000 0.00030 2.01366 A2 2.18051 0.00005 0.00012 0.00000 0.00012 2.18062 A3 2.08930 0.00001 -0.00040 0.00000 -0.00040 2.08890 A4 1.90093 0.00060 0.00437 0.00000 0.00437 1.90530 A5 1.92201 0.00014 -0.00470 0.00000 -0.00469 1.91731 A6 1.95706 -0.00104 -0.00291 0.00000 -0.00290 1.95415 A7 1.87589 -0.00012 -0.00132 0.00000 -0.00132 1.87456 A8 1.89135 0.00041 0.00827 0.00000 0.00827 1.89962 A9 1.91452 0.00005 -0.00344 0.00000 -0.00343 1.91108 A10 1.90284 -0.00077 0.00060 0.00000 0.00060 1.90344 A11 1.89983 0.00127 0.00110 0.00000 0.00110 1.90093 A12 1.96779 -0.00145 -0.00360 0.00000 -0.00359 1.96419 A13 1.86763 -0.00007 0.00210 0.00000 0.00210 1.86973 A14 1.91309 0.00219 -0.00265 0.00000 -0.00265 1.91044 A15 1.90994 -0.00111 0.00275 0.00000 0.00275 1.91268 A16 2.03150 -0.00232 -0.00848 0.00000 -0.00848 2.02302 A17 2.16535 0.00146 0.00913 0.00000 0.00913 2.17448 A18 2.08628 0.00085 -0.00063 0.00000 -0.00063 2.08565 A19 2.12649 0.00000 -0.00037 0.00000 -0.00037 2.12612 A20 2.12648 0.00000 0.00058 0.00000 0.00058 2.12705 A21 2.03021 0.00000 -0.00020 0.00000 -0.00020 2.03001 A22 2.11338 0.00159 0.02760 0.00000 0.02774 2.14112 A23 2.12653 0.00121 -0.01144 0.00000 -0.01129 2.11524 A24 2.03738 -0.00218 -0.02517 0.00000 -0.02502 2.01236 D1 1.16642 -0.00022 0.01247 0.00000 0.01247 1.17890 D2 -3.06377 0.00007 0.01073 0.00000 0.01073 -3.05304 D3 -0.92674 -0.00048 0.00104 0.00000 0.00104 -0.92570 D4 -1.96956 -0.00038 0.00778 0.00000 0.00778 -1.96178 D5 0.08343 -0.00009 0.00604 0.00000 0.00604 0.08947 D6 2.22046 -0.00064 -0.00365 0.00000 -0.00365 2.21681 D7 3.13375 0.00005 -0.00174 0.00000 -0.00174 3.13200 D8 -0.00358 -0.00004 -0.00400 0.00000 -0.00400 -0.00758 D9 -0.00201 -0.00012 -0.00663 0.00000 -0.00663 -0.00864 D10 -3.13934 -0.00020 -0.00888 0.00000 -0.00888 3.13496 D11 1.01945 0.00062 0.03363 0.00000 0.03363 1.05308 D12 3.05104 0.00081 0.03708 0.00000 0.03709 3.08813 D13 -1.10941 -0.00065 0.03897 0.00000 0.03897 -1.07045 D14 -1.07929 0.00024 0.02448 0.00000 0.02448 -1.05482 D15 0.95230 0.00044 0.02793 0.00000 0.02793 0.98023 D16 3.07503 -0.00103 0.02981 0.00000 0.02981 3.10484 D17 -3.12246 0.00013 0.02326 0.00000 0.02326 -3.09920 D18 -1.09086 0.00032 0.02671 0.00000 0.02671 -1.06415 D19 1.03186 -0.00114 0.02859 0.00000 0.02859 1.06045 D20 0.07530 -0.00006 -0.02374 0.00000 -0.02374 0.05156 D21 -3.07752 -0.00033 -0.02098 0.00000 -0.02098 -3.09850 D22 -2.04777 0.00035 -0.02022 0.00000 -0.02021 -2.06799 D23 1.08259 0.00007 -0.01746 0.00000 -0.01745 1.06514 D24 2.19229 -0.00019 -0.02281 0.00000 -0.02281 2.16948 D25 -0.96053 -0.00046 -0.02005 0.00000 -0.02005 -0.98058 D26 -0.21791 0.00766 0.28629 0.00000 0.28630 0.06840 D27 2.80326 0.01376 0.21612 0.00000 0.21611 3.01937 D28 2.91213 0.00736 0.28910 0.00000 0.28911 -3.08194 D29 -0.34989 0.01346 0.21893 0.00000 0.21891 -0.13097 Item Value Threshold Converged? Maximum Force 0.013756 0.000450 NO RMS Force 0.003207 0.000300 NO Maximum Displacement 0.386264 0.001800 NO RMS Displacement 0.080047 0.001200 NO Predicted change in Energy=-4.197798D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321394 -0.246923 -0.415544 2 6 0 0.460775 -1.047181 0.533456 3 1 0 0.912438 -2.023822 0.687510 4 1 0 0.418821 -0.553158 1.498509 5 6 0 -0.973021 -1.240512 -0.009785 6 1 0 -0.925364 -1.773286 -0.954336 7 1 0 -1.530268 -1.865116 0.681906 8 6 0 -1.703642 0.077620 -0.208155 9 1 0 1.355494 -0.612900 -1.427800 10 6 0 2.005517 0.828984 -0.087911 11 1 0 2.609202 1.355113 -0.802575 12 1 0 1.992019 1.228043 0.909917 13 1 0 -1.136182 0.963572 -0.001425 14 6 0 -2.956039 0.187365 -0.617150 15 1 0 -3.588318 -0.666201 -0.787601 16 1 0 -3.455035 1.138963 -0.632934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510523 0.000000 3 H 2.131043 1.086996 0.000000 4 H 2.138227 1.084963 1.750494 0.000000 5 C 2.533022 1.545400 2.157487 2.164401 0.000000 6 H 2.769115 2.159198 2.477083 3.051556 1.085493 7 H 3.457589 2.157616 2.447863 2.487373 1.085859 8 C 3.049456 2.549483 3.473061 2.795610 1.520076 9 H 1.076923 2.199010 2.580994 3.073143 2.797614 10 C 1.316413 2.508449 3.151920 2.635270 3.627755 11 H 2.091593 3.488801 4.064057 3.705975 4.494231 12 H 2.093349 2.768225 3.433596 2.448278 3.966242 13 H 2.770645 2.622879 3.687275 2.639755 2.210131 14 C 4.304147 3.810855 4.642908 4.051428 2.517952 15 H 4.941608 4.276154 4.927057 4.614785 2.788298 16 H 4.978173 4.633925 5.551721 4.734246 3.494368 6 7 8 9 10 6 H 0.000000 7 H 1.746892 0.000000 8 C 2.142044 2.143943 0.000000 9 H 2.602494 3.787681 3.364917 0.000000 10 C 4.014046 4.511382 3.786406 2.072887 0.000000 11 H 4.722612 5.450575 4.537174 2.415733 1.073309 12 H 4.581979 4.693200 4.028830 3.042886 1.074752 13 H 2.905662 2.936617 1.072222 3.275402 3.145770 14 C 2.842795 2.816566 1.322051 4.459472 5.030786 15 H 2.888730 2.798646 2.107375 4.985376 5.832335 16 H 3.870882 3.802371 2.091474 5.180929 5.496432 11 12 13 14 15 11 H 0.000000 12 H 1.824744 0.000000 13 H 3.850071 3.268965 0.000000 14 C 5.689457 5.281877 2.072075 0.000000 15 H 6.518833 6.132690 3.047491 1.075827 0.000000 16 H 6.070459 5.662042 2.409698 1.074610 1.816674 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 1.599195 -0.005685 0.448023 2 6 0 0.763526 0.990998 -0.320064 3 1 0 1.150065 1.991581 -0.144050 4 1 0 0.842210 0.795258 -1.384319 5 6 0 -0.721989 0.948160 0.103811 6 1 0 -0.796246 1.187152 1.160061 7 1 0 -1.264700 1.717576 -0.437071 8 6 0 -1.363099 -0.405506 -0.155413 9 1 0 1.518552 0.053609 1.520285 10 6 0 2.389638 -0.905986 -0.097507 11 1 0 2.968932 -1.585588 0.497934 12 1 0 2.492065 -1.000058 -1.163223 13 1 0 -0.713495 -1.164861 -0.544069 14 6 0 -2.633613 -0.690396 0.073608 15 1 0 -3.342017 0.045268 0.411788 16 1 0 -3.057312 -1.629445 -0.232092 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3330753 1.8501892 1.5907650 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6629704229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.688333333 A.U. after 11 cycles Convg = 0.6875D-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 -0.000008203 -0.000683117 0.000103635 2 6 0.000606357 0.001197596 0.000503790 3 1 -0.000566072 -0.000085637 -0.000366077 4 1 0.000237613 0.000014373 0.000050894 5 6 -0.000572184 0.000120796 -0.001883486 6 1 0.000485962 -0.000512378 -0.000295396 7 1 -0.000115430 0.000426546 -0.000482893 8 6 -0.007125189 -0.002094424 -0.005064260 9 1 0.000404806 -0.000363070 0.000085690 10 6 -0.000267926 0.000377780 -0.000079157 11 1 -0.000104616 0.000086573 -0.000035781 12 1 0.000136733 -0.000152337 0.000060006 13 1 0.000808916 0.001680132 0.000731025 14 6 0.000903295 0.000176368 0.017020104 15 1 0.002726577 -0.000818336 -0.003861376 16 1 0.002449360 0.000629135 -0.006486717 ------------------------------------------------------------------- Cartesian Forces: Max 0.017020104 RMS 0.003080105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007824084 RMS 0.001609797 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 9 8 10 7 11 ITU= 0 0 -1 -1 0 1 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00446 0.00546 0.00593 0.01693 Eigenvalues --- 0.03191 0.03195 0.03547 0.04075 0.04205 Eigenvalues --- 0.05145 0.05389 0.05396 0.09213 0.09308 Eigenvalues --- 0.12740 0.12906 0.15134 0.15325 0.15998 Eigenvalues --- 0.16000 0.16000 0.16079 0.20379 0.21981 Eigenvalues --- 0.22004 0.22081 0.28231 0.31024 0.31152 Eigenvalues --- 0.35068 0.35078 0.35110 0.35512 0.36378 Eigenvalues --- 0.36599 0.36825 0.37098 0.37511 0.62774 Eigenvalues --- 0.62976 0.76260 RFO step: Lambda=-2.16751287D-03 EMin= 2.26518385D-03 Quartic linear search produced a step of 0.00057. Iteration 1 RMS(Cart)= 0.02380472 RMS(Int)= 0.00150464 Iteration 2 RMS(Cart)= 0.00135231 RMS(Int)= 0.00093190 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00093190 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85447 -0.00038 0.00000 -0.00157 -0.00157 2.85290 R2 2.03509 0.00006 0.00000 0.00009 0.00009 2.03518 R3 2.48766 0.00012 0.00000 0.00021 0.00021 2.48788 R4 2.05413 -0.00021 0.00000 -0.00042 -0.00042 2.05371 R5 2.05028 0.00004 0.00000 -0.00016 -0.00016 2.05013 R6 2.92038 0.00057 0.00000 0.00225 0.00225 2.92264 R7 2.05128 0.00053 0.00000 0.00128 0.00128 2.05256 R8 2.05198 -0.00049 0.00000 -0.00116 -0.00116 2.05082 R9 2.87253 -0.00056 0.00000 -0.00173 -0.00173 2.87080 R10 2.02621 0.00196 0.00000 0.00701 0.00701 2.03322 R11 2.49831 -0.00782 0.00000 -0.00877 -0.00877 2.48954 R12 2.02826 0.00001 0.00000 0.00001 0.00001 2.02827 R13 2.03099 0.00000 0.00000 -0.00002 -0.00002 2.03096 R14 2.03302 -0.00034 0.00000 -0.00020 -0.00020 2.03282 R15 2.03072 -0.00048 0.00000 -0.00238 -0.00239 2.02833 A1 2.01366 -0.00002 0.00000 -0.00041 -0.00041 2.01326 A2 2.18062 -0.00004 0.00000 0.00010 0.00010 2.18073 A3 2.08890 0.00006 0.00000 0.00031 0.00031 2.08920 A4 1.90530 -0.00009 0.00000 -0.00047 -0.00048 1.90483 A5 1.91731 -0.00002 0.00000 0.00201 0.00201 1.91932 A6 1.95415 0.00039 0.00000 0.00028 0.00027 1.95443 A7 1.87456 0.00016 0.00000 0.00152 0.00152 1.87608 A8 1.89962 -0.00051 0.00000 -0.00442 -0.00442 1.89519 A9 1.91108 0.00005 0.00000 0.00107 0.00107 1.91215 A10 1.90344 -0.00035 0.00000 -0.00107 -0.00107 1.90238 A11 1.90093 0.00028 0.00000 0.00032 0.00032 1.90124 A12 1.96419 0.00000 0.00000 -0.00087 -0.00087 1.96332 A13 1.86973 -0.00002 0.00000 -0.00023 -0.00023 1.86949 A14 1.91044 0.00067 0.00000 0.00423 0.00423 1.91467 A15 1.91268 -0.00058 0.00000 -0.00236 -0.00236 1.91032 A16 2.02302 0.00035 0.00000 -0.00166 -0.00176 2.02126 A17 2.17448 -0.00046 0.00000 -0.00131 -0.00142 2.17306 A18 2.08565 0.00010 0.00000 0.00277 0.00266 2.08831 A19 2.12612 0.00004 0.00000 0.00031 0.00031 2.12643 A20 2.12705 -0.00006 0.00000 -0.00047 -0.00047 2.12658 A21 2.03001 0.00003 0.00000 0.00016 0.00016 2.03017 A22 2.14112 -0.00156 0.00000 -0.00747 -0.01191 2.12921 A23 2.11524 0.00149 0.00000 0.01726 0.01283 2.12806 A24 2.01236 0.00153 0.00000 0.01796 0.01353 2.02589 D1 1.17890 -0.00042 0.00000 -0.03385 -0.03385 1.14505 D2 -3.05304 -0.00029 0.00000 -0.03112 -0.03112 -3.08416 D3 -0.92570 0.00002 0.00000 -0.02816 -0.02816 -0.95386 D4 -1.96178 -0.00042 0.00000 -0.03382 -0.03382 -1.99560 D5 0.08947 -0.00029 0.00000 -0.03109 -0.03109 0.05838 D6 2.21681 0.00003 0.00000 -0.02813 -0.02813 2.18868 D7 3.13200 0.00012 0.00000 0.00343 0.00343 3.13544 D8 -0.00758 0.00018 0.00000 0.00444 0.00444 -0.00314 D9 -0.00864 0.00012 0.00000 0.00346 0.00346 -0.00518 D10 3.13496 0.00018 0.00000 0.00447 0.00447 3.13943 D11 1.05308 -0.00011 0.00000 -0.02092 -0.02093 1.03216 D12 3.08813 -0.00017 -0.00001 -0.02162 -0.02162 3.06651 D13 -1.07045 -0.00071 -0.00001 -0.02496 -0.02497 -1.09542 D14 -1.05482 0.00010 0.00000 -0.01753 -0.01754 -1.07236 D15 0.98023 0.00003 0.00000 -0.01823 -0.01823 0.96199 D16 3.10484 -0.00051 0.00000 -0.02158 -0.02158 3.08325 D17 -3.09920 0.00017 0.00000 -0.01744 -0.01744 -3.11664 D18 -1.06415 0.00010 0.00000 -0.01813 -0.01813 -1.08229 D19 1.06045 -0.00044 0.00000 -0.02148 -0.02148 1.03897 D20 0.05156 0.00038 0.00000 0.04382 0.04381 0.09537 D21 -3.09850 -0.00001 0.00000 0.01623 0.01625 -3.08225 D22 -2.06799 0.00035 0.00000 0.04279 0.04278 -2.02521 D23 1.06514 -0.00004 0.00000 0.01520 0.01522 1.08036 D24 2.16948 0.00032 0.00000 0.04198 0.04197 2.21145 D25 -0.98058 -0.00007 0.00000 0.01439 0.01441 -0.96617 D26 0.06840 -0.00356 -0.00004 -0.05503 -0.05507 0.01333 D27 3.01937 0.00612 -0.00003 0.12792 0.12792 -3.13589 D28 -3.08194 -0.00397 -0.00004 -0.08356 -0.08364 3.11760 D29 -0.13097 0.00571 -0.00003 0.09939 0.09935 -0.03162 Item Value Threshold Converged? Maximum Force 0.007824 0.000450 NO RMS Force 0.001610 0.000300 NO Maximum Displacement 0.096633 0.001800 NO RMS Displacement 0.023762 0.001200 NO Predicted change in Energy=-1.145359D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.326829 -0.256398 -0.414506 2 6 0 0.461124 -1.051452 0.532918 3 1 0 0.904965 -2.031984 0.683394 4 1 0 0.421065 -0.559883 1.499210 5 6 0 -0.973880 -1.238382 -0.012763 6 1 0 -0.924719 -1.753548 -0.967726 7 1 0 -1.528508 -1.877497 0.666704 8 6 0 -1.708548 0.080803 -0.179693 9 1 0 1.382180 -0.638936 -1.419725 10 6 0 1.991885 0.833595 -0.093789 11 1 0 2.598326 1.357478 -0.807779 12 1 0 1.959664 1.246318 0.898021 13 1 0 -1.127948 0.967209 0.006902 14 6 0 -2.963057 0.192730 -0.566014 15 1 0 -3.571265 -0.667400 -0.783818 16 1 0 -3.440320 1.147906 -0.675255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509692 0.000000 3 H 2.129803 1.086775 0.000000 4 H 2.138883 1.084880 1.751227 0.000000 5 C 2.533565 1.546592 2.155110 2.166171 0.000000 6 H 2.759887 2.159961 2.480216 3.053153 1.086170 7 H 3.456867 2.158445 2.438429 2.495999 1.085245 8 C 3.063063 2.548979 3.469760 2.786475 1.519161 9 H 1.076969 2.198028 2.567377 3.074113 2.808895 10 C 1.316527 2.507865 3.161795 2.635697 3.618758 11 H 2.091880 3.488272 4.071795 3.706606 4.486779 12 H 2.093171 2.767430 3.450466 2.447667 3.950815 13 H 2.775019 2.622372 3.685856 2.637884 2.211052 14 C 4.315993 3.805346 4.633785 4.035326 2.512169 15 H 4.929162 4.259278 4.904226 4.600269 2.768927 16 H 4.976522 4.638763 5.553299 4.749224 3.495224 6 7 8 9 10 6 H 0.000000 7 H 1.746792 0.000000 8 C 2.144814 2.140968 0.000000 9 H 2.601624 3.789369 3.407095 0.000000 10 C 3.995454 4.507941 3.777204 2.073209 0.000000 11 H 4.702755 5.447010 4.535807 2.416435 1.073316 12 H 4.560688 4.688184 3.996957 3.042962 1.074740 13 H 2.897191 2.947565 1.075931 3.303893 3.124315 14 C 2.846785 2.804169 1.317409 4.505727 5.018481 15 H 2.866660 2.782302 2.096304 4.994177 5.803254 16 H 3.851262 3.822164 2.093639 5.196493 5.472270 11 12 13 14 15 11 H 0.000000 12 H 1.824829 0.000000 13 H 3.834205 3.225731 0.000000 14 C 5.687184 5.242769 2.072601 0.000000 15 H 6.493424 6.089505 3.044171 1.075722 0.000000 16 H 6.043734 5.625363 2.417655 1.073348 1.823257 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 1.608972 0.007723 0.445552 2 6 0 0.762479 0.989145 -0.328676 3 1 0 1.141840 1.994189 -0.164202 4 1 0 0.834828 0.783146 -1.391359 5 6 0 -0.720645 0.944526 0.107560 6 1 0 -0.784834 1.176767 1.166668 7 1 0 -1.267057 1.717869 -0.422657 8 6 0 -1.364989 -0.404776 -0.160875 9 1 0 1.556976 0.099097 1.517378 10 6 0 2.376922 -0.915550 -0.093949 11 1 0 2.963505 -1.585262 0.505562 12 1 0 2.453134 -1.038428 -1.158917 13 1 0 -0.706729 -1.174146 -0.524730 14 6 0 -2.633831 -0.682846 0.058860 15 1 0 -3.319997 0.051265 0.442832 16 1 0 -3.045109 -1.653833 -0.141415 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3187949 1.8547411 1.5937415 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7754751429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689468960 A.U. after 11 cycles Convg = 0.4505D-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 0.000066070 -0.000340622 0.000079598 2 6 0.000093781 0.000191111 0.000385969 3 1 -0.000148978 -0.000079715 -0.000102880 4 1 0.000138878 -0.000010732 -0.000020595 5 6 -0.000572724 0.000138529 0.000547620 6 1 0.000236515 0.000312063 -0.000096561 7 1 -0.000002327 -0.000250759 -0.000172309 8 6 -0.000471583 0.001149354 -0.003218908 9 1 0.000228557 -0.000168734 0.000049648 10 6 -0.000224845 0.000234885 -0.000101595 11 1 -0.000035405 0.000022786 -0.000014854 12 1 0.000057332 -0.000060184 0.000029742 13 1 -0.000778200 -0.000497375 0.000712083 14 6 0.000764280 -0.000936611 0.001962433 15 1 0.000088995 0.000088821 0.000172915 16 1 0.000559655 0.000207184 -0.000212306 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218908 RMS 0.000653764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001963815 RMS 0.000342947 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 Update second derivatives using D2CorX and points 4 6 9 8 10 7 11 12 DE= -1.14D-03 DEPred=-1.15D-03 R= 9.92D-01 SS= 1.41D+00 RLast= 2.30D-01 DXNew= 1.5000D-01 6.8921D-01 Trust test= 9.92D-01 RLast= 2.30D-01 DXMaxT set to 1.50D-01 ITU= 1 0 0 -1 -1 0 1 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00343 0.00551 0.00598 0.01693 Eigenvalues --- 0.03179 0.03195 0.03555 0.04072 0.04208 Eigenvalues --- 0.05282 0.05395 0.05404 0.09199 0.09290 Eigenvalues --- 0.12741 0.12918 0.15155 0.15459 0.15998 Eigenvalues --- 0.16000 0.16000 0.16219 0.20451 0.21967 Eigenvalues --- 0.22002 0.22090 0.28171 0.31020 0.31121 Eigenvalues --- 0.35072 0.35078 0.35132 0.35511 0.36378 Eigenvalues --- 0.36599 0.36825 0.37079 0.37549 0.62717 Eigenvalues --- 0.62970 0.79122 RFO step: Lambda=-4.76205930D-04 EMin= 2.41553168D-03 Quartic linear search produced a step of 0.04945. Iteration 1 RMS(Cart)= 0.05609708 RMS(Int)= 0.00174489 Iteration 2 RMS(Cart)= 0.00235813 RMS(Int)= 0.00057627 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00057627 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85290 -0.00014 -0.00008 -0.00126 -0.00133 2.85157 R2 2.03518 0.00003 0.00000 0.00009 0.00009 2.03527 R3 2.48788 0.00004 0.00001 0.00014 0.00015 2.48803 R4 2.05371 0.00000 -0.00002 0.00003 0.00000 2.05371 R5 2.05013 -0.00003 -0.00001 -0.00025 -0.00026 2.04986 R6 2.92264 0.00024 0.00011 0.00170 0.00181 2.92444 R7 2.05256 -0.00005 0.00006 -0.00027 -0.00020 2.05236 R8 2.05082 0.00004 -0.00006 0.00025 0.00019 2.05101 R9 2.87080 0.00000 -0.00009 -0.00050 -0.00058 2.87022 R10 2.03322 -0.00071 0.00035 0.00043 0.00078 2.03400 R11 2.48954 -0.00196 -0.00043 -0.00263 -0.00306 2.48648 R12 2.02827 0.00000 0.00000 0.00001 0.00001 2.02828 R13 2.03096 0.00000 0.00000 -0.00001 -0.00001 2.03095 R14 2.03282 -0.00016 -0.00001 0.00025 0.00024 2.03306 R15 2.02833 -0.00004 -0.00012 -0.00006 -0.00017 2.02816 A1 2.01326 -0.00001 -0.00002 -0.00037 -0.00039 2.01287 A2 2.18073 0.00002 0.00001 0.00030 0.00030 2.18103 A3 2.08920 -0.00001 0.00002 0.00007 0.00008 2.08929 A4 1.90483 -0.00006 -0.00002 -0.00103 -0.00105 1.90377 A5 1.91932 0.00003 0.00010 0.00168 0.00178 1.92110 A6 1.95443 0.00006 0.00001 0.00014 0.00015 1.95457 A7 1.87608 0.00003 0.00008 0.00089 0.00097 1.87705 A8 1.89519 -0.00007 -0.00022 -0.00283 -0.00305 1.89215 A9 1.91215 0.00000 0.00005 0.00111 0.00116 1.91331 A10 1.90238 -0.00007 -0.00005 -0.00073 -0.00079 1.90159 A11 1.90124 -0.00024 0.00002 -0.00214 -0.00212 1.89912 A12 1.96332 0.00041 -0.00004 0.00366 0.00362 1.96694 A13 1.86949 0.00009 -0.00001 0.00006 0.00004 1.86954 A14 1.91467 -0.00016 0.00021 -0.00058 -0.00037 1.91430 A15 1.91032 -0.00004 -0.00012 -0.00044 -0.00056 1.90976 A16 2.02126 0.00028 -0.00009 0.00376 0.00097 2.02223 A17 2.17306 -0.00019 -0.00007 -0.00209 -0.00485 2.16821 A18 2.08831 -0.00006 0.00013 0.00260 0.00004 2.08835 A19 2.12643 0.00001 0.00002 0.00018 0.00020 2.12663 A20 2.12658 -0.00002 -0.00002 -0.00034 -0.00036 2.12622 A21 2.03017 0.00001 0.00001 0.00015 0.00016 2.03033 A22 2.12921 0.00027 -0.00059 0.00075 -0.00035 2.12886 A23 2.12806 -0.00065 0.00063 -0.00284 -0.00273 2.12534 A24 2.02589 0.00038 0.00067 0.00232 0.00247 2.02836 D1 1.14505 -0.00018 -0.00167 -0.05100 -0.05268 1.09237 D2 -3.08416 -0.00016 -0.00154 -0.04955 -0.05109 -3.13524 D3 -0.95386 -0.00010 -0.00139 -0.04686 -0.04825 -1.00211 D4 -1.99560 -0.00021 -0.00167 -0.05340 -0.05508 -2.05068 D5 0.05838 -0.00019 -0.00154 -0.05195 -0.05349 0.00489 D6 2.18868 -0.00012 -0.00139 -0.04926 -0.05065 2.13802 D7 3.13544 0.00005 0.00017 0.00396 0.00413 3.13956 D8 -0.00314 0.00009 0.00022 0.00536 0.00558 0.00243 D9 -0.00518 0.00002 0.00017 0.00146 0.00163 -0.00354 D10 3.13943 0.00006 0.00022 0.00286 0.00308 -3.14068 D11 1.03216 -0.00012 -0.00103 -0.03309 -0.03412 0.99803 D12 3.06651 -0.00019 -0.00107 -0.03462 -0.03568 3.03082 D13 -1.09542 -0.00014 -0.00123 -0.03426 -0.03550 -1.13092 D14 -1.07236 -0.00004 -0.00087 -0.03000 -0.03087 -1.10323 D15 0.96199 -0.00011 -0.00090 -0.03153 -0.03244 0.92956 D16 3.08325 -0.00006 -0.00107 -0.03118 -0.03225 3.05100 D17 -3.11664 -0.00004 -0.00086 -0.03008 -0.03094 3.13560 D18 -1.08229 -0.00011 -0.00090 -0.03161 -0.03251 -1.11479 D19 1.03897 -0.00006 -0.00106 -0.03126 -0.03232 1.00665 D20 0.09537 -0.00008 0.00217 -0.00822 -0.00602 0.08935 D21 -3.08225 0.00070 0.00080 0.13051 0.13128 -2.95097 D22 -2.02521 -0.00015 0.00212 -0.00934 -0.00719 -2.03240 D23 1.08036 0.00062 0.00075 0.12939 0.13010 1.21046 D24 2.21145 -0.00014 0.00208 -0.00881 -0.00670 2.20475 D25 -0.96617 0.00063 0.00071 0.12992 0.13060 -0.83557 D26 0.01333 -0.00029 -0.00272 -0.08483 -0.08748 -0.07415 D27 -3.13589 -0.00008 0.00633 -0.04655 -0.04017 3.10712 D28 3.11760 0.00052 -0.00414 0.05890 0.05471 -3.11088 D29 -0.03162 0.00073 0.00491 0.09717 0.10202 0.07040 Item Value Threshold Converged? Maximum Force 0.001964 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.186487 0.001800 NO RMS Displacement 0.055960 0.001200 NO Predicted change in Energy=-2.639193D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.360795 -0.283065 -0.401498 2 6 0 0.454001 -1.047419 0.531522 3 1 0 0.878189 -2.031573 0.712047 4 1 0 0.389351 -0.538792 1.487442 5 6 0 -0.965312 -1.227616 -0.058382 6 1 0 -0.887435 -1.731946 -1.017088 7 1 0 -1.537409 -1.875654 0.597917 8 6 0 -1.699541 0.090596 -0.231988 9 1 0 1.480865 -0.712553 -1.381850 10 6 0 1.986771 0.834661 -0.097697 11 1 0 2.622919 1.336770 -0.801412 12 1 0 1.891941 1.292265 0.870116 13 1 0 -1.130348 0.977499 -0.013037 14 6 0 -2.980152 0.192638 -0.516457 15 1 0 -3.590521 -0.671075 -0.713684 16 1 0 -3.466322 1.145822 -0.599868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508986 0.000000 3 H 2.128420 1.086777 0.000000 4 H 2.139438 1.084741 1.751740 0.000000 5 C 2.533906 1.547549 2.153696 2.167755 0.000000 6 H 2.744584 2.160143 2.489400 3.053927 1.086062 7 H 3.454671 2.157799 2.423314 2.508158 1.085346 8 C 3.087719 2.552600 3.469797 2.777776 1.518852 9 H 1.077017 2.197174 2.547045 3.074805 2.828540 10 C 1.316607 2.507494 3.178040 2.636435 3.601295 11 H 2.092070 3.487876 4.084162 3.707481 4.472536 12 H 2.093032 2.767027 3.478588 2.447782 3.921200 13 H 2.818814 2.628117 3.689781 2.619172 2.211748 14 C 4.368447 3.798606 4.619863 3.988001 2.507296 15 H 4.976297 4.248567 4.883956 4.549927 2.762404 16 H 5.038067 4.632416 5.540012 4.696914 3.490195 6 7 8 9 10 6 H 0.000000 7 H 1.746814 0.000000 8 C 2.144192 2.140366 0.000000 9 H 2.604046 3.792394 3.475947 0.000000 10 C 3.961541 4.499948 3.763052 2.073370 0.000000 11 H 4.667561 5.439313 4.534408 2.416800 1.073319 12 H 4.520213 4.676563 3.944285 3.042964 1.074735 13 H 2.899693 2.946090 1.076345 3.398287 3.121537 14 C 2.886888 2.757021 1.315789 4.633459 5.025721 15 H 2.919619 2.717825 2.094750 5.115380 5.809721 16 H 3.886680 3.779512 2.090539 5.342257 5.484999 11 12 13 14 15 11 H 0.000000 12 H 1.824915 0.000000 13 H 3.851964 3.164375 0.000000 14 C 5.725788 5.183537 2.071525 0.000000 15 H 6.530388 6.034941 3.043214 1.075848 0.000000 16 H 6.095567 5.558172 2.414431 1.073256 1.824690 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.642766 0.046765 0.426762 2 6 0 0.754761 0.972118 -0.368352 3 1 0 1.121158 1.990221 -0.266835 4 1 0 0.795165 0.713439 -1.421023 5 6 0 -0.712648 0.929621 0.121355 6 1 0 -0.739792 1.184113 1.176830 7 1 0 -1.279568 1.690609 -0.405404 8 6 0 -1.363688 -0.425460 -0.095014 9 1 0 1.661257 0.225587 1.488669 10 6 0 2.365601 -0.928280 -0.083385 11 1 0 2.982626 -1.556616 0.530201 12 1 0 2.373277 -1.136151 -1.137797 13 1 0 -0.719607 -1.201006 -0.472115 14 6 0 -2.651277 -0.658504 0.043203 15 1 0 -3.333133 0.097929 0.390090 16 1 0 -3.074472 -1.625686 -0.150037 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4049936 1.8444455 1.5887559 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7250567477 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689242963 A.U. after 11 cycles Convg = 0.4816D-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 -0.000060482 0.000131671 0.000040578 2 6 0.000024763 -0.000146642 -0.000074181 3 1 -0.000063059 0.000024933 0.000108706 4 1 -0.000023965 0.000013043 0.000005007 5 6 0.000739426 -0.000178937 -0.002415650 6 1 0.000632278 -0.000185887 -0.000206049 7 1 -0.000247419 0.000186698 -0.000540551 8 6 -0.001672236 0.000156432 0.011352958 9 1 0.000026023 0.000000306 0.000048471 10 6 -0.000095356 0.000004839 -0.000078258 11 1 -0.000044575 0.000022769 -0.000004888 12 1 0.000047347 -0.000008934 0.000027303 13 1 0.000577329 -0.000477457 -0.004511732 14 6 0.000478818 0.000094055 -0.005346562 15 1 -0.000167897 0.000292419 0.000915155 16 1 -0.000150994 0.000070691 0.000679691 ------------------------------------------------------------------- Cartesian Forces: Max 0.011352958 RMS 0.001990932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002257067 RMS 0.000635216 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 9 8 7 11 12 13 DE= 2.26D-04 DEPred=-2.64D-04 R=-8.56D-01 Trust test=-8.56D-01 RLast= 3.16D-01 DXMaxT set to 7.50D-02 ITU= -1 1 0 0 -1 -1 0 1 -1 -1 1 1 0 Eigenvalues --- 0.00157 0.00259 0.00571 0.01693 0.02503 Eigenvalues --- 0.03175 0.03195 0.03579 0.04005 0.04202 Eigenvalues --- 0.04552 0.05397 0.05409 0.09194 0.09321 Eigenvalues --- 0.12738 0.12992 0.14980 0.15570 0.15999 Eigenvalues --- 0.16000 0.16000 0.16230 0.20566 0.21984 Eigenvalues --- 0.22003 0.22103 0.28153 0.31020 0.31112 Eigenvalues --- 0.35072 0.35079 0.35160 0.35511 0.36378 Eigenvalues --- 0.36599 0.36825 0.37073 0.37571 0.62657 Eigenvalues --- 0.62925 0.70007 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-1.48969187D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.33994 0.66006 Iteration 1 RMS(Cart)= 0.05288431 RMS(Int)= 0.00176833 Iteration 2 RMS(Cart)= 0.00235477 RMS(Int)= 0.00006093 Iteration 3 RMS(Cart)= 0.00000478 RMS(Int)= 0.00006084 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006084 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85157 -0.00002 0.00088 -0.00262 -0.00174 2.84983 R2 2.03527 -0.00004 -0.00006 0.00013 0.00007 2.03534 R3 2.48803 -0.00004 -0.00010 0.00029 0.00020 2.48822 R4 2.05371 -0.00003 0.00000 -0.00017 -0.00017 2.05354 R5 2.04986 0.00001 0.00017 -0.00046 -0.00029 2.04958 R6 2.92444 -0.00014 -0.00119 0.00359 0.00240 2.92684 R7 2.05236 0.00031 0.00013 0.00030 0.00043 2.05279 R8 2.05101 -0.00031 -0.00013 -0.00024 -0.00037 2.05064 R9 2.87022 0.00022 0.00039 -0.00056 -0.00017 2.87004 R10 2.03400 -0.00101 -0.00052 0.00022 -0.00029 2.03370 R11 2.48648 0.00069 0.00202 -0.00835 -0.00632 2.48016 R12 2.02828 -0.00001 0.00000 0.00001 0.00001 2.02828 R13 2.03095 0.00002 0.00001 0.00000 0.00001 2.03096 R14 2.03306 -0.00031 -0.00016 -0.00039 -0.00055 2.03251 R15 2.02816 0.00008 0.00011 -0.00125 -0.00114 2.02702 A1 2.01287 -0.00001 0.00026 -0.00074 -0.00048 2.01239 A2 2.18103 0.00004 -0.00020 0.00056 0.00036 2.18139 A3 2.08929 -0.00002 -0.00006 0.00017 0.00011 2.08940 A4 1.90377 0.00020 0.00069 -0.00129 -0.00060 1.90317 A5 1.92110 0.00005 -0.00117 0.00319 0.00201 1.92311 A6 1.95457 -0.00031 -0.00010 -0.00007 -0.00017 1.95440 A7 1.87705 -0.00006 -0.00064 0.00197 0.00133 1.87838 A8 1.89215 0.00011 0.00201 -0.00553 -0.00352 1.88863 A9 1.91331 0.00002 -0.00076 0.00167 0.00091 1.91422 A10 1.90159 -0.00015 0.00052 -0.00242 -0.00190 1.89969 A11 1.89912 0.00042 0.00140 -0.00311 -0.00171 1.89741 A12 1.96694 -0.00060 -0.00239 0.00504 0.00265 1.96959 A13 1.86954 -0.00008 -0.00003 0.00037 0.00034 1.86988 A14 1.91430 0.00049 0.00025 0.00149 0.00174 1.91604 A15 1.90976 -0.00006 0.00037 -0.00163 -0.00126 1.90851 A16 2.02223 -0.00015 -0.00064 0.00262 0.00219 2.02442 A17 2.16821 0.00083 0.00320 -0.00365 -0.00024 2.16797 A18 2.08835 -0.00044 -0.00003 0.00225 0.00244 2.09079 A19 2.12663 0.00000 -0.00013 0.00041 0.00028 2.12691 A20 2.12622 0.00002 0.00024 -0.00069 -0.00045 2.12577 A21 2.03033 -0.00001 -0.00010 0.00027 0.00016 2.03049 A22 2.12886 0.00028 0.00023 -0.00463 -0.00420 2.12465 A23 2.12534 -0.00016 0.00180 -0.00213 -0.00014 2.12520 A24 2.02836 -0.00008 -0.00163 0.00590 0.00446 2.03282 D1 1.09237 0.00000 0.03477 -0.10332 -0.06856 1.02382 D2 -3.13524 0.00007 0.03372 -0.09984 -0.06613 3.08182 D3 -1.00211 -0.00008 0.03185 -0.09550 -0.06365 -1.06577 D4 -2.05068 -0.00005 0.03635 -0.10872 -0.07236 -2.12304 D5 0.00489 0.00002 0.03530 -0.10524 -0.06993 -0.06504 D6 2.13802 -0.00013 0.03343 -0.10090 -0.06746 2.07056 D7 3.13956 0.00006 -0.00272 0.00914 0.00641 -3.13721 D8 0.00243 0.00007 -0.00368 0.01209 0.00841 0.01084 D9 -0.00354 0.00002 -0.00108 0.00352 0.00245 -0.00110 D10 -3.14068 0.00002 -0.00203 0.00648 0.00445 -3.13623 D11 0.99803 0.00014 0.02252 -0.05006 -0.02754 0.97050 D12 3.03082 0.00019 0.02355 -0.05267 -0.02912 3.00170 D13 -1.13092 0.00002 0.02343 -0.05360 -0.03017 -1.16108 D14 -1.10323 0.00000 0.02038 -0.04474 -0.02436 -1.12759 D15 0.92956 0.00006 0.02141 -0.04735 -0.02594 0.90362 D16 3.05100 -0.00012 0.02129 -0.04828 -0.02699 3.02401 D17 3.13560 0.00000 0.02042 -0.04487 -0.02445 3.11116 D18 -1.11479 0.00006 0.02146 -0.04748 -0.02602 -1.14082 D19 1.00665 -0.00012 0.02133 -0.04841 -0.02708 0.97958 D20 0.08935 0.00167 0.00397 0.14703 0.15100 0.24035 D21 -2.95097 -0.00116 -0.08665 0.13290 0.04625 -2.90472 D22 -2.03240 0.00191 0.00475 0.14565 0.15039 -1.88201 D23 1.21046 -0.00091 -0.08588 0.13152 0.04564 1.25610 D24 2.20475 0.00176 0.00442 0.14528 0.14970 2.35446 D25 -0.83557 -0.00106 -0.08620 0.13116 0.04495 -0.79062 D26 -0.07415 0.00226 0.05774 -0.01267 0.04506 -0.02909 D27 3.10712 0.00087 0.02652 0.01441 0.04092 -3.13515 D28 -3.11088 -0.00069 -0.03611 -0.02730 -0.06341 3.10890 D29 0.07040 -0.00207 -0.06734 -0.00022 -0.06755 0.00284 Item Value Threshold Converged? Maximum Force 0.002257 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.197779 0.001800 NO RMS Displacement 0.052494 0.001200 NO Predicted change in Energy=-4.901246D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381835 -0.303784 -0.385219 2 6 0 0.452648 -1.059286 0.531342 3 1 0 0.861073 -2.049923 0.712231 4 1 0 0.379086 -0.554623 1.488546 5 6 0 -0.960150 -1.222796 -0.081929 6 1 0 -0.867973 -1.701199 -1.052838 7 1 0 -1.538698 -1.889389 0.549330 8 6 0 -1.696359 0.097614 -0.227368 9 1 0 1.560433 -0.765231 -1.341889 10 6 0 1.958904 0.843929 -0.096306 11 1 0 2.610057 1.341107 -0.789727 12 1 0 1.808069 1.331343 0.849600 13 1 0 -1.098321 0.985594 -0.117697 14 6 0 -2.980824 0.202979 -0.475461 15 1 0 -3.601951 -0.663093 -0.620169 16 1 0 -3.460035 1.157319 -0.576362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508064 0.000000 3 H 2.127108 1.086689 0.000000 4 H 2.139958 1.084589 1.752398 0.000000 5 C 2.534060 1.548818 2.152135 2.169424 0.000000 6 H 2.731321 2.160028 2.495331 3.054247 1.086292 7 H 3.452105 2.157510 2.410645 2.518257 1.085150 8 C 3.108265 2.555834 3.469181 2.770783 1.518761 9 H 1.077055 2.196054 2.521695 3.074296 2.854856 10 C 1.316710 2.506985 3.198959 2.638849 3.576651 11 H 2.092325 3.487338 4.100476 3.709657 4.452073 12 H 2.092867 2.766507 3.514061 2.450941 3.880001 13 H 2.808067 2.647318 3.707070 2.671145 2.212997 14 C 4.392920 3.794166 4.609377 3.964880 2.504161 15 H 5.002242 4.233524 4.859750 4.506340 2.753558 16 H 5.061132 4.631354 5.533430 4.683315 3.486951 6 7 8 9 10 6 H 0.000000 7 H 1.747063 0.000000 8 C 2.145542 2.139228 0.000000 9 H 2.618538 3.800664 3.548711 0.000000 10 C 3.922226 4.485653 3.732975 2.073560 0.000000 11 H 4.628341 5.425988 4.517493 2.417282 1.073322 12 H 4.469539 4.654473 3.868199 3.042954 1.074738 13 H 2.854191 2.984021 1.076190 3.410719 3.060580 14 C 2.902309 2.740060 1.312442 4.723467 4.995546 15 H 2.956265 2.669933 2.089079 5.213590 5.785210 16 H 3.888050 3.773744 2.086942 5.430223 5.449180 11 12 13 14 15 11 H 0.000000 12 H 1.825013 0.000000 13 H 3.785510 3.082582 0.000000 14 C 5.714197 5.095340 2.069854 0.000000 15 H 6.529519 5.950320 3.039541 1.075556 0.000000 16 H 6.076621 5.460455 2.411960 1.072655 1.826461 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 1.666253 0.071594 0.409588 2 6 0 0.754098 0.971735 -0.385380 3 1 0 1.109438 1.995640 -0.306366 4 1 0 0.777317 0.696102 -1.434104 5 6 0 -0.704185 0.924029 0.134206 6 1 0 -0.708106 1.171874 1.191840 7 1 0 -1.280635 1.689104 -0.375615 8 6 0 -1.362401 -0.427929 -0.079334 9 1 0 1.750421 0.310279 1.456485 10 6 0 2.333706 -0.951275 -0.082318 11 1 0 2.967433 -1.562375 0.531659 12 1 0 2.278124 -1.216359 -1.122367 13 1 0 -0.702716 -1.238167 -0.337237 14 6 0 -2.651212 -0.647649 0.035521 15 1 0 -3.334832 0.132196 0.320700 16 1 0 -3.073998 -1.621332 -0.118693 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3689653 1.8556617 1.5929480 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.8623562840 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689845944 A.U. after 11 cycles Convg = 0.4168D-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 -0.000063474 0.000450513 -0.000169023 2 6 -0.000142150 -0.000604855 0.000203641 3 1 0.000141611 0.000155109 0.000348182 4 1 -0.000181679 0.000059945 -0.000081623 5 6 -0.000002505 0.000073118 0.000416301 6 1 0.000454971 0.000384210 -0.000302134 7 1 -0.000380619 -0.000109075 -0.000666182 8 6 0.005649074 -0.000098917 0.002091818 9 1 -0.000192429 0.000223939 -0.000078996 10 6 0.000153486 -0.000106412 0.000029176 11 1 0.000009802 -0.000008369 0.000005994 12 1 -0.000002810 0.000033711 0.000001034 13 1 -0.000205021 -0.000900660 -0.000470619 14 6 -0.003658593 -0.000360517 -0.003206115 15 1 -0.000997745 0.000526471 0.001647191 16 1 -0.000581918 0.000281789 0.000231354 ------------------------------------------------------------------- Cartesian Forces: Max 0.005649074 RMS 0.001188937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005413495 RMS 0.000801378 Search for a local minimum. Step number 14 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 12 13 14 DE= -6.03D-04 DEPred=-4.90D-04 R= 1.23D+00 SS= 1.41D+00 RLast= 3.48D-01 DXNew= 1.2613D-01 1.0434D+00 Trust test= 1.23D+00 RLast= 3.48D-01 DXMaxT set to 1.26D-01 ITU= 1 -1 1 0 0 -1 -1 0 1 -1 -1 1 1 0 Eigenvalues --- 0.00028 0.00276 0.00702 0.01694 0.02562 Eigenvalues --- 0.03178 0.03196 0.03718 0.04009 0.04265 Eigenvalues --- 0.05336 0.05418 0.05693 0.09185 0.09376 Eigenvalues --- 0.12736 0.13032 0.15007 0.15978 0.15999 Eigenvalues --- 0.16000 0.16011 0.16194 0.20648 0.21994 Eigenvalues --- 0.22025 0.22592 0.28173 0.31081 0.31415 Eigenvalues --- 0.35072 0.35079 0.35157 0.35511 0.36379 Eigenvalues --- 0.36599 0.36825 0.37099 0.37594 0.62503 Eigenvalues --- 0.62890 0.88426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.05388538D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.91736 -0.21358 0.29622 Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.14046185 RMS(Int)= 0.06973497 Iteration 2 RMS(Cart)= 0.09729197 RMS(Int)= 0.01041544 Iteration 3 RMS(Cart)= 0.01580655 RMS(Int)= 0.00018358 Iteration 4 RMS(Cart)= 0.00021630 RMS(Int)= 0.00006926 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006926 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84983 0.00037 0.00025 -0.00574 -0.00548 2.84434 R2 2.03534 -0.00006 -0.00002 0.00021 0.00020 2.03554 R3 2.48822 0.00001 -0.00003 0.00079 0.00076 2.48899 R4 2.05354 -0.00003 0.00001 -0.00056 -0.00056 2.05299 R5 2.04958 -0.00003 0.00005 -0.00126 -0.00121 2.04837 R6 2.92684 -0.00013 -0.00034 0.00911 0.00877 2.93561 R7 2.05279 0.00014 0.00001 0.00080 0.00082 2.05361 R8 2.05064 -0.00012 -0.00001 -0.00055 -0.00057 2.05007 R9 2.87004 -0.00061 0.00009 -0.00371 -0.00362 2.86642 R10 2.03370 -0.00091 -0.00010 -0.00100 -0.00110 2.03261 R11 2.48016 0.00541 0.00067 -0.01615 -0.01548 2.46467 R12 2.02828 0.00000 0.00000 0.00003 0.00003 2.02831 R13 2.03096 0.00002 0.00000 0.00003 0.00003 2.03099 R14 2.03251 -0.00007 -0.00001 -0.00102 -0.00103 2.03147 R15 2.02702 0.00049 0.00007 -0.00177 -0.00170 2.02532 A1 2.01239 0.00005 0.00007 -0.00166 -0.00161 2.01077 A2 2.18139 0.00005 -0.00006 0.00165 0.00156 2.18295 A3 2.08940 -0.00010 -0.00002 -0.00005 -0.00009 2.08930 A4 1.90317 0.00028 0.00017 -0.00039 -0.00027 1.90290 A5 1.92311 0.00005 -0.00032 0.00655 0.00622 1.92933 A6 1.95440 -0.00052 -0.00001 -0.00177 -0.00180 1.95260 A7 1.87838 -0.00014 -0.00019 0.00453 0.00434 1.88272 A8 1.88863 0.00032 0.00056 -0.01190 -0.01136 1.87727 A9 1.91422 0.00002 -0.00020 0.00288 0.00269 1.91690 A10 1.89969 0.00033 0.00018 -0.00594 -0.00576 1.89393 A11 1.89741 0.00046 0.00036 -0.00405 -0.00370 1.89370 A12 1.96959 -0.00099 -0.00060 0.00952 0.00892 1.97851 A13 1.86988 -0.00013 -0.00002 0.00153 0.00149 1.87137 A14 1.91604 0.00004 -0.00002 -0.00059 -0.00059 1.91545 A15 1.90851 0.00034 0.00013 -0.00088 -0.00075 1.90775 A16 2.02442 -0.00072 -0.00022 0.00359 0.00308 2.02750 A17 2.16797 0.00089 0.00068 -0.00777 -0.00738 2.16059 A18 2.09079 -0.00017 -0.00010 0.00412 0.00373 2.09452 A19 2.12691 -0.00002 -0.00004 0.00100 0.00095 2.12786 A20 2.12577 0.00003 0.00007 -0.00165 -0.00159 2.12418 A21 2.03049 -0.00002 -0.00003 0.00061 0.00058 2.03107 A22 2.12465 0.00097 0.00021 -0.00612 -0.00605 2.11861 A23 2.12520 -0.00011 0.00038 -0.00458 -0.00434 2.12086 A24 2.03282 -0.00081 -0.00051 0.00948 0.00882 2.04164 D1 1.02382 0.00023 0.00994 -0.24649 -0.23656 0.78726 D2 3.08182 0.00027 0.00962 -0.23739 -0.22777 2.85405 D3 -1.06577 -0.00003 0.00914 -0.23027 -0.22113 -1.28690 D4 -2.12304 0.00021 0.01042 -0.26096 -0.25055 -2.37359 D5 -0.06504 0.00024 0.01010 -0.25186 -0.24175 -0.30679 D6 2.07056 -0.00006 0.00961 -0.24473 -0.23511 1.83545 D7 -3.13721 0.00000 -0.00082 0.02379 0.02298 -3.11423 D8 0.01084 0.00000 -0.00110 0.03138 0.03029 0.04113 D9 -0.00110 -0.00003 -0.00032 0.00873 0.00841 0.00731 D10 -3.13623 -0.00003 -0.00060 0.01632 0.01572 -3.12051 D11 0.97050 0.00005 0.00579 -0.09331 -0.08752 0.88297 D12 3.00170 0.00032 0.00606 -0.09697 -0.09089 2.91082 D13 -1.16108 0.00043 0.00608 -0.09469 -0.08860 -1.24969 D14 -1.12759 -0.00020 0.00521 -0.08390 -0.07871 -1.20630 D15 0.90362 0.00008 0.00549 -0.08755 -0.08207 0.82155 D16 3.02401 0.00018 0.00551 -0.08528 -0.07979 2.94423 D17 3.11116 -0.00022 0.00523 -0.08412 -0.07890 3.03226 D18 -1.14082 0.00005 0.00550 -0.08777 -0.08226 -1.22308 D19 0.97958 0.00016 0.00552 -0.08550 -0.07998 0.89960 D20 0.24035 0.00051 -0.00500 0.44853 0.44352 0.68388 D21 -2.90472 0.00038 -0.01995 0.43039 0.41044 -2.49428 D22 -1.88201 0.00074 -0.00481 0.45007 0.44525 -1.43676 D23 1.25610 0.00061 -0.01977 0.43193 0.41217 1.66827 D24 2.35446 0.00068 -0.00485 0.44908 0.44422 2.79868 D25 -0.79062 0.00055 -0.01981 0.43094 0.41114 -0.37948 D26 -0.02909 0.00163 0.01037 -0.01299 -0.00262 -0.03170 D27 -3.13515 -0.00024 0.00398 0.02912 0.03310 -3.10204 D28 3.10890 0.00149 -0.00512 -0.03178 -0.03690 3.07199 D29 0.00284 -0.00037 -0.01151 0.01033 -0.00119 0.00165 Item Value Threshold Converged? Maximum Force 0.005413 0.000450 NO RMS Force 0.000801 0.000300 NO Maximum Displacement 0.901686 0.001800 NO RMS Displacement 0.231480 0.001200 NO Predicted change in Energy=-8.004561D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463507 -0.373062 -0.294088 2 6 0 0.421894 -1.087317 0.524686 3 1 0 0.766552 -2.096036 0.734321 4 1 0 0.271758 -0.583357 1.472542 5 6 0 -0.930353 -1.201707 -0.231338 6 1 0 -0.739013 -1.607138 -1.221279 7 1 0 -1.558116 -1.915050 0.292070 8 6 0 -1.665628 0.119519 -0.351959 9 1 0 1.873996 -0.941923 -1.111504 10 6 0 1.869583 0.863219 -0.090368 11 1 0 2.599688 1.332085 -0.722161 12 1 0 1.495830 1.453158 0.726565 13 1 0 -1.057166 0.984966 -0.546157 14 6 0 -2.962080 0.238050 -0.273041 15 1 0 -3.595907 -0.620438 -0.143018 16 1 0 -3.446752 1.185592 -0.399189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505161 0.000000 3 H 2.124149 1.086393 0.000000 4 H 2.141371 1.083949 1.754419 0.000000 5 C 2.534000 1.553457 2.147512 2.175002 0.000000 6 H 2.689557 2.160165 2.515973 3.053924 1.086723 7 H 3.442603 2.158632 2.373273 2.552520 1.084851 8 C 3.168197 2.565679 3.464706 2.752509 1.516845 9 H 1.077160 2.192455 2.442433 3.061540 2.950687 10 C 1.317114 2.505731 3.264043 2.662389 3.481872 11 H 2.093246 3.485817 4.151354 3.728927 4.372894 12 H 2.092333 2.765522 3.623353 2.490428 3.721862 13 H 2.874296 2.762006 3.802387 2.881114 2.212856 14 C 4.467631 3.720785 4.512808 3.765565 2.490493 15 H 5.067710 4.099576 4.688087 4.191687 2.729625 16 H 5.152775 4.581056 5.459474 4.523259 3.472698 6 7 8 9 10 6 H 0.000000 7 H 1.748132 0.000000 8 C 2.143753 2.136774 0.000000 9 H 2.698587 3.833587 3.772599 0.000000 10 C 3.766483 4.428787 3.622049 2.073952 0.000000 11 H 4.476055 5.372140 4.449751 2.418539 1.073336 12 H 4.260755 4.567297 3.596752 3.042683 1.074755 13 H 2.697409 3.060011 1.075610 3.553059 2.964528 14 C 3.040707 2.631788 1.304249 5.048067 4.875364 15 H 3.209060 2.453144 2.077780 5.564275 5.663532 16 H 3.975804 3.695777 2.076329 5.774432 5.335045 11 12 13 14 15 11 H 0.000000 12 H 1.825367 0.000000 13 H 3.677506 2.890816 0.000000 14 C 5.686113 4.727438 2.064260 0.000000 15 H 6.521744 5.566126 3.030684 1.075009 0.000000 16 H 6.056831 5.076222 2.402492 1.071753 1.830195 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 -1.755002 0.151726 -0.293736 2 6 0 -0.725264 0.954120 0.455472 3 1 0 -1.037591 1.994303 0.482305 4 1 0 -0.641775 0.605367 1.478383 5 6 0 0.665295 0.899965 -0.234922 6 1 0 0.538632 1.146098 -1.285799 7 1 0 1.296158 1.667392 0.200934 8 6 0 1.350260 -0.446968 -0.102974 9 1 0 -2.101899 0.594193 -1.212516 10 6 0 -2.221155 -1.021228 0.082655 11 1 0 -2.938843 -1.561670 -0.504626 12 1 0 -1.911768 -1.483349 1.002341 13 1 0 0.716564 -1.311820 -0.188989 14 6 0 2.635417 -0.593999 0.063813 15 1 0 3.297220 0.252773 0.089056 16 1 0 3.085997 -1.564977 0.117063 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2979627 1.9012879 1.6183351 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4752616144 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690611499 A.U. after 13 cycles Convg = 0.4448D-08 -V/T = 2.0016 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 0.000831879 0.001646182 -0.001703239 2 6 -0.000958780 -0.001657781 0.001086145 3 1 0.000597182 0.000722629 0.001228224 4 1 -0.000893362 0.000144039 -0.000299878 5 6 -0.000426943 0.000783727 0.001105307 6 1 0.000432835 0.000763618 -0.000499172 7 1 -0.000942853 0.000213384 -0.000960111 8 6 0.018549262 -0.004383569 -0.002008934 9 1 -0.000796477 0.001007907 -0.000822390 10 6 0.000847411 -0.000724324 0.000867533 11 1 0.000179711 -0.000120886 0.000102569 12 1 -0.000228982 0.000215812 -0.000211500 13 1 0.000925605 -0.000916944 0.001074374 14 6 -0.014652703 0.000082994 -0.003475713 15 1 -0.001550770 0.001571864 0.003324151 16 1 -0.001913012 0.000651347 0.001192633 ------------------------------------------------------------------- Cartesian Forces: Max 0.018549262 RMS 0.003657934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018280765 RMS 0.002509128 Search for a local minimum. Step number 15 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 14 15 DE= -7.66D-04 DEPred=-8.00D-04 R= 9.56D-01 SS= 1.41D+00 RLast= 1.22D+00 DXNew= 2.1213D-01 3.6749D+00 Trust test= 9.56D-01 RLast= 1.22D+00 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 0 0 -1 -1 0 1 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00047 0.00275 0.00722 0.01696 0.02591 Eigenvalues --- 0.03186 0.03196 0.03696 0.03999 0.04248 Eigenvalues --- 0.05336 0.05449 0.05920 0.09144 0.09466 Eigenvalues --- 0.12739 0.13080 0.15040 0.15976 0.15999 Eigenvalues --- 0.16000 0.16082 0.16263 0.20743 0.22007 Eigenvalues --- 0.22035 0.22818 0.28173 0.31080 0.32263 Eigenvalues --- 0.35072 0.35086 0.35156 0.35511 0.36381 Eigenvalues --- 0.36599 0.36825 0.37111 0.37597 0.62484 Eigenvalues --- 0.62894 1.05231 RFO step: Lambda=-9.19910821D-04 EMin= 4.68582207D-04 Quartic linear search produced a step of -0.00324. Iteration 1 RMS(Cart)= 0.06548226 RMS(Int)= 0.00266025 Iteration 2 RMS(Cart)= 0.00372842 RMS(Int)= 0.00003332 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00003296 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84434 0.00250 0.00002 0.00321 0.00323 2.84757 R2 2.03554 -0.00021 0.00000 -0.00021 -0.00021 2.03533 R3 2.48899 -0.00023 0.00000 -0.00011 -0.00011 2.48888 R4 2.05299 -0.00024 0.00000 -0.00062 -0.00061 2.05237 R5 2.04837 -0.00007 0.00000 -0.00027 -0.00026 2.04810 R6 2.93561 -0.00016 -0.00003 0.00213 0.00211 2.93771 R7 2.05361 0.00025 0.00000 0.00039 0.00038 2.05399 R8 2.05007 -0.00006 0.00000 -0.00004 -0.00004 2.05003 R9 2.86642 -0.00328 0.00001 -0.00604 -0.00603 2.86039 R10 2.03261 -0.00041 0.00000 -0.00196 -0.00195 2.03066 R11 2.46467 0.01828 0.00005 0.00511 0.00516 2.46983 R12 2.02831 0.00001 0.00000 0.00001 0.00001 2.02832 R13 2.03099 0.00004 0.00000 0.00007 0.00007 2.03106 R14 2.03147 0.00006 0.00000 -0.00087 -0.00087 2.03060 R15 2.02532 0.00130 0.00001 0.00125 0.00126 2.02658 A1 2.01077 0.00063 0.00001 0.00197 0.00197 2.01274 A2 2.18295 -0.00021 -0.00001 -0.00044 -0.00045 2.18250 A3 2.08930 -0.00042 0.00000 -0.00154 -0.00154 2.08777 A4 1.90290 0.00046 0.00000 0.00191 0.00191 1.90481 A5 1.92933 0.00024 -0.00002 0.00088 0.00086 1.93019 A6 1.95260 -0.00095 0.00001 -0.00107 -0.00107 1.95154 A7 1.88272 -0.00037 -0.00001 -0.00074 -0.00075 1.88197 A8 1.87727 0.00089 0.00004 0.00115 0.00118 1.87845 A9 1.91690 -0.00022 -0.00001 -0.00207 -0.00208 1.91482 A10 1.89393 0.00109 0.00002 -0.00013 -0.00013 1.89380 A11 1.89370 0.00155 0.00001 0.00430 0.00431 1.89802 A12 1.97851 -0.00309 -0.00003 -0.00420 -0.00423 1.97429 A13 1.87137 -0.00036 0.00000 0.00242 0.00241 1.87379 A14 1.91545 0.00020 0.00000 -0.00234 -0.00234 1.91311 A15 1.90775 0.00076 0.00000 0.00037 0.00038 1.90813 A16 2.02750 -0.00270 -0.00001 -0.00401 -0.00402 2.02347 A17 2.16059 0.00270 0.00002 0.00436 0.00438 2.16497 A18 2.09452 0.00002 -0.00001 -0.00057 -0.00059 2.09393 A19 2.12786 -0.00014 0.00000 -0.00032 -0.00032 2.12753 A20 2.12418 0.00016 0.00001 0.00020 0.00021 2.12439 A21 2.03107 -0.00003 0.00000 0.00012 0.00011 2.03118 A22 2.11861 0.00195 0.00002 0.00621 0.00607 2.12468 A23 2.12086 0.00075 0.00001 -0.00102 -0.00116 2.11970 A24 2.04164 -0.00247 -0.00003 -0.00323 -0.00341 2.03823 D1 0.78726 0.00100 0.00077 -0.00437 -0.00361 0.78365 D2 2.85405 0.00096 0.00074 -0.00358 -0.00285 2.85121 D3 -1.28690 0.00018 0.00072 -0.00637 -0.00566 -1.29255 D4 -2.37359 0.00105 0.00081 -0.00519 -0.00438 -2.37796 D5 -0.30679 0.00101 0.00078 -0.00440 -0.00362 -0.31040 D6 1.83545 0.00023 0.00076 -0.00719 -0.00643 1.82902 D7 -3.11423 -0.00023 -0.00007 0.00103 0.00095 -3.11328 D8 0.04113 -0.00035 -0.00010 0.00117 0.00108 0.04221 D9 0.00731 -0.00017 -0.00003 0.00021 0.00019 0.00749 D10 -3.12051 -0.00028 -0.00005 0.00036 0.00031 -3.12020 D11 0.88297 -0.00003 0.00028 -0.00740 -0.00712 0.87585 D12 2.91082 0.00096 0.00029 -0.00229 -0.00200 2.90882 D13 -1.24969 0.00100 0.00029 -0.00152 -0.00124 -1.25092 D14 -1.20630 -0.00060 0.00025 -0.00985 -0.00959 -1.21589 D15 0.82155 0.00039 0.00027 -0.00474 -0.00447 0.81707 D16 2.94423 0.00043 0.00026 -0.00397 -0.00371 2.94052 D17 3.03226 -0.00054 0.00026 -0.00850 -0.00824 3.02402 D18 -1.22308 0.00046 0.00027 -0.00339 -0.00312 -1.22620 D19 0.89960 0.00049 0.00026 -0.00262 -0.00236 0.89724 D20 0.68388 -0.00001 -0.00144 0.13093 0.12950 0.81338 D21 -2.49428 0.00083 -0.00133 0.12394 0.12262 -2.37166 D22 -1.43676 0.00056 -0.00144 0.13568 0.13423 -1.30253 D23 1.66827 0.00140 -0.00133 0.12868 0.12735 1.79562 D24 2.79868 0.00044 -0.00144 0.13389 0.13245 2.93113 D25 -0.37948 0.00128 -0.00133 0.12689 0.12557 -0.25391 D26 -0.03170 0.00256 0.00001 0.03166 0.03168 -0.00003 D27 -3.10204 -0.00146 -0.00011 -0.00189 -0.00200 -3.10405 D28 3.07199 0.00339 0.00012 0.02435 0.02447 3.09647 D29 0.00165 -0.00064 0.00000 -0.00920 -0.00921 -0.00755 Item Value Threshold Converged? Maximum Force 0.018281 0.000450 NO RMS Force 0.002509 0.000300 NO Maximum Displacement 0.326963 0.001800 NO RMS Displacement 0.065765 0.001200 NO Predicted change in Energy=-5.062337D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466616 -0.371771 -0.276390 2 6 0 0.407819 -1.089984 0.519709 3 1 0 0.751268 -2.095835 0.742984 4 1 0 0.229672 -0.583524 1.461200 5 6 0 -0.925422 -1.212290 -0.270354 6 1 0 -0.706349 -1.612268 -1.256981 7 1 0 -1.565400 -1.928207 0.234367 8 6 0 -1.658041 0.105146 -0.407382 9 1 0 1.904637 -0.940798 -1.079122 10 6 0 1.856298 0.869289 -0.070093 11 1 0 2.598817 1.340362 -0.685577 12 1 0 1.456051 1.461169 0.732812 13 1 0 -1.060442 0.946227 -0.707670 14 6 0 -2.944984 0.248568 -0.230170 15 1 0 -3.575682 -0.581603 0.030004 16 1 0 -3.427066 1.196077 -0.371254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506870 0.000000 3 H 2.126792 1.086068 0.000000 4 H 2.143383 1.083810 1.753562 0.000000 5 C 2.535421 1.554571 2.149139 2.174366 0.000000 6 H 2.687410 2.161199 2.521576 3.053351 1.086926 7 H 3.446228 2.162783 2.377760 2.556477 1.084828 8 C 3.163557 2.560394 3.460120 2.743961 1.513652 9 H 1.077048 2.195218 2.446312 3.063721 2.955850 10 C 1.317057 2.506932 3.267131 2.664852 3.480093 11 H 2.093015 3.487086 4.154717 3.731332 4.371351 12 H 2.092431 2.766331 3.626169 2.493055 3.718217 13 H 2.882559 2.794353 3.826334 2.951022 2.206507 14 C 4.455241 3.687184 4.483919 3.692092 2.492859 15 H 5.055955 4.045559 4.639368 4.065592 2.740776 16 H 5.139579 4.552607 5.434766 4.460560 3.473993 6 7 8 9 10 6 H 0.000000 7 H 1.749830 0.000000 8 C 2.139403 2.134232 0.000000 9 H 2.701805 3.839451 3.773315 0.000000 10 C 3.759520 4.430203 3.612238 2.072894 0.000000 11 H 4.468629 5.373132 4.441171 2.416703 1.073343 12 H 4.252207 4.567875 3.582794 3.042003 1.074791 13 H 2.640648 3.066723 1.074577 3.534195 2.986603 14 C 3.086832 2.618663 1.306979 5.064990 4.843886 15 H 3.309330 2.428238 2.083333 5.602952 5.623301 16 H 4.009190 3.686967 2.078673 5.787431 5.302021 11 12 13 14 15 11 H 0.000000 12 H 1.825469 0.000000 13 H 3.680490 2.944978 0.000000 14 C 5.668610 4.665495 2.065486 0.000000 15 H 6.506185 5.475874 3.033951 1.074548 0.000000 16 H 6.035800 5.013389 2.403437 1.072418 1.828453 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 -1.758646 0.157105 -0.271033 2 6 0 -0.709666 0.949180 0.465794 3 1 0 -1.020995 1.988247 0.520190 4 1 0 -0.597610 0.582832 1.479636 5 6 0 0.663437 0.906629 -0.261853 6 1 0 0.508227 1.162425 -1.306787 7 1 0 1.308136 1.667384 0.165309 8 6 0 1.346062 -0.440853 -0.164607 9 1 0 -2.134014 0.614867 -1.170803 10 6 0 -2.209151 -1.025270 0.094581 11 1 0 -2.940716 -1.557045 -0.483427 12 1 0 -1.872444 -1.504296 0.995879 13 1 0 0.728748 -1.296297 -0.369196 14 6 0 2.616054 -0.600312 0.099753 15 1 0 3.267845 0.237238 0.268080 16 1 0 3.064284 -1.574231 0.125308 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2201149 1.9157606 1.6304710 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5792247395 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691386275 A.U. after 11 cycles Convg = 0.6646D-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 0.000411223 0.001319365 -0.001169009 2 6 -0.000780324 -0.001377245 0.000636227 3 1 0.000775064 0.000529444 0.001002244 4 1 -0.000759715 0.000288730 -0.000390957 5 6 -0.000387653 0.000695597 0.001364064 6 1 0.000272117 0.000477884 -0.000280735 7 1 -0.000519014 0.000051692 -0.000719689 8 6 0.013563057 -0.004588114 -0.004141121 9 1 -0.000912627 0.000704259 -0.000816650 10 6 0.000764948 -0.000620453 0.001074933 11 1 0.000217417 -0.000113845 0.000121649 12 1 -0.000283518 0.000193514 -0.000328096 13 1 0.001229641 -0.000023640 0.000938230 14 6 -0.011242575 0.001118926 -0.000015455 15 1 -0.000902737 0.000952727 0.001786383 16 1 -0.001445304 0.000391159 0.000937983 ------------------------------------------------------------------- Cartesian Forces: Max 0.013563057 RMS 0.002803294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014019819 RMS 0.001907458 Search for a local minimum. Step number 16 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 15 16 DE= -7.75D-04 DEPred=-5.06D-04 R= 1.53D+00 SS= 1.41D+00 RLast= 3.19D-01 DXNew= 3.5676D-01 9.5658D-01 Trust test= 1.53D+00 RLast= 3.19D-01 DXMaxT set to 3.57D-01 ITU= 1 1 1 -1 1 0 0 -1 -1 0 1 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00071 0.00262 0.00397 0.01693 0.02726 Eigenvalues --- 0.03136 0.03196 0.03684 0.04093 0.04251 Eigenvalues --- 0.04594 0.05391 0.05472 0.09149 0.09417 Eigenvalues --- 0.12698 0.13067 0.15006 0.15710 0.15999 Eigenvalues --- 0.16000 0.16038 0.16278 0.20164 0.21813 Eigenvalues --- 0.22023 0.22047 0.28177 0.30770 0.31265 Eigenvalues --- 0.35072 0.35091 0.35155 0.35511 0.36379 Eigenvalues --- 0.36600 0.36825 0.37066 0.37586 0.62601 Eigenvalues --- 0.62920 0.67853 RFO step: Lambda=-1.32524027D-03 EMin= 7.09359487D-04 Quartic linear search produced a step of 1.46544. Iteration 1 RMS(Cart)= 0.11719655 RMS(Int)= 0.00665243 Iteration 2 RMS(Cart)= 0.00913936 RMS(Int)= 0.00022921 Iteration 3 RMS(Cart)= 0.00004002 RMS(Int)= 0.00022815 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84757 0.00144 0.00473 0.00383 0.00856 2.85613 R2 2.03533 -0.00013 -0.00031 -0.00030 -0.00061 2.03471 R3 2.48888 -0.00017 -0.00016 -0.00062 -0.00078 2.48810 R4 2.05237 -0.00004 -0.00090 0.00071 -0.00019 2.05218 R5 2.04810 -0.00008 -0.00039 0.00016 -0.00022 2.04788 R6 2.93771 -0.00035 0.00309 -0.00562 -0.00254 2.93518 R7 2.05399 0.00013 0.00056 0.00015 0.00071 2.05470 R8 2.05003 -0.00006 -0.00006 -0.00039 -0.00046 2.04957 R9 2.86039 -0.00241 -0.00884 -0.00529 -0.01413 2.84626 R10 2.03066 0.00040 -0.00286 0.00042 -0.00244 2.02822 R11 2.46983 0.01402 0.00756 0.01801 0.02557 2.49540 R12 2.02832 0.00003 0.00002 0.00016 0.00018 2.02850 R13 2.03106 -0.00003 0.00010 -0.00037 -0.00027 2.03080 R14 2.03060 0.00023 -0.00128 0.00056 -0.00071 2.02989 R15 2.02658 0.00087 0.00184 0.00229 0.00413 2.03071 A1 2.01274 0.00033 0.00289 0.00092 0.00380 2.01654 A2 2.18250 -0.00024 -0.00066 -0.00241 -0.00308 2.17942 A3 2.08777 -0.00009 -0.00225 0.00166 -0.00060 2.08716 A4 1.90481 0.00024 0.00280 0.00354 0.00629 1.91110 A5 1.93019 0.00012 0.00126 -0.00878 -0.00765 1.92254 A6 1.95154 -0.00079 -0.00156 -0.00357 -0.00524 1.94629 A7 1.88197 -0.00024 -0.00110 -0.00058 -0.00161 1.88036 A8 1.87845 0.00090 0.00173 0.01769 0.01942 1.89787 A9 1.91482 -0.00019 -0.00305 -0.00737 -0.01050 1.90432 A10 1.89380 0.00094 -0.00018 0.00272 0.00228 1.89608 A11 1.89802 0.00113 0.00632 0.00889 0.01526 1.91328 A12 1.97429 -0.00272 -0.00620 -0.01866 -0.02491 1.94937 A13 1.87379 -0.00037 0.00353 0.00055 0.00403 1.87782 A14 1.91311 0.00022 -0.00343 -0.00158 -0.00517 1.90794 A15 1.90813 0.00089 0.00056 0.00900 0.00969 1.91782 A16 2.02347 -0.00197 -0.00590 -0.00609 -0.01226 2.01122 A17 2.16497 0.00191 0.00641 0.01087 0.01702 2.18199 A18 2.09393 0.00010 -0.00086 -0.00282 -0.00395 2.08998 A19 2.12753 -0.00011 -0.00047 -0.00120 -0.00170 2.12584 A20 2.12439 0.00014 0.00030 0.00157 0.00186 2.12625 A21 2.03118 -0.00002 0.00017 -0.00024 -0.00009 2.03110 A22 2.12468 0.00090 0.00890 0.00541 0.01330 2.13798 A23 2.11970 0.00094 -0.00171 0.00478 0.00205 2.12175 A24 2.03823 -0.00177 -0.00500 -0.00936 -0.01538 2.02285 D1 0.78365 0.00094 -0.00529 0.17851 0.17323 0.95688 D2 2.85121 0.00087 -0.00417 0.17472 0.17052 3.02173 D3 -1.29255 0.00016 -0.00829 0.15646 0.14818 -1.14437 D4 -2.37796 0.00101 -0.00642 0.18797 0.18156 -2.19640 D5 -0.31040 0.00093 -0.00530 0.18418 0.17886 -0.13155 D6 1.82902 0.00022 -0.00942 0.16591 0.15652 1.98554 D7 -3.11328 -0.00027 0.00139 -0.02023 -0.01883 -3.13211 D8 0.04221 -0.00044 0.00158 -0.03196 -0.03038 0.01183 D9 0.00749 -0.00020 0.00027 -0.01041 -0.01014 -0.00264 D10 -3.12020 -0.00037 0.00046 -0.02214 -0.02169 3.14130 D11 0.87585 0.00006 -0.01043 0.08184 0.07139 0.94725 D12 2.90882 0.00076 -0.00293 0.08882 0.08593 2.99475 D13 -1.25092 0.00090 -0.00181 0.09423 0.09236 -1.15856 D14 -1.21589 -0.00034 -0.01406 0.06823 0.05414 -1.16175 D15 0.81707 0.00035 -0.00655 0.07521 0.06868 0.88575 D16 2.94052 0.00049 -0.00544 0.08062 0.07511 3.01563 D17 3.02402 -0.00046 -0.01208 0.06292 0.05088 3.07490 D18 -1.22620 0.00023 -0.00457 0.06989 0.06541 -1.16079 D19 0.89724 0.00038 -0.00346 0.07530 0.07184 0.96909 D20 0.81338 -0.00025 0.18977 -0.11903 0.07085 0.88423 D21 -2.37166 0.00085 0.17969 -0.06660 0.11314 -2.25852 D22 -1.30253 0.00022 0.19670 -0.10877 0.08789 -1.21465 D23 1.79562 0.00132 0.18662 -0.05634 0.13017 1.92579 D24 2.93113 0.00001 0.19409 -0.11377 0.08036 3.01148 D25 -0.25391 0.00111 0.18401 -0.06134 0.12265 -0.13126 D26 -0.00003 0.00101 0.04642 -0.01084 0.03553 0.03550 D27 -3.10405 -0.00123 -0.00293 -0.03778 -0.04074 3.13840 D28 3.09647 0.00210 0.03586 0.04353 0.07942 -3.10730 D29 -0.00755 -0.00014 -0.01349 0.01659 0.00316 -0.00439 Item Value Threshold Converged? Maximum Force 0.014020 0.000450 NO RMS Force 0.001907 0.000300 NO Maximum Displacement 0.404072 0.001800 NO RMS Displacement 0.117630 0.001200 NO Predicted change in Energy=-1.308919D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410587 -0.315000 -0.300528 2 6 0 0.393357 -1.088899 0.506102 3 1 0 0.794706 -2.067410 0.752592 4 1 0 0.184455 -0.573847 1.436407 5 6 0 -0.933045 -1.277118 -0.279869 6 1 0 -0.705986 -1.732777 -1.240620 7 1 0 -1.582974 -1.957153 0.260013 8 6 0 -1.637804 0.034859 -0.504806 9 1 0 1.768608 -0.805658 -1.189577 10 6 0 1.857228 0.885539 0.004053 11 1 0 2.575445 1.394565 -0.610213 12 1 0 1.524274 1.408154 0.882056 13 1 0 -1.030025 0.815193 -0.921496 14 6 0 -2.908182 0.269303 -0.231087 15 1 0 -3.548275 -0.469158 0.214784 16 1 0 -3.354576 1.229967 -0.411730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511399 0.000000 3 H 2.135254 1.085966 0.000000 4 H 2.141808 1.083691 1.752353 0.000000 5 C 2.533516 1.553229 2.162328 2.165410 0.000000 6 H 2.715464 2.161984 2.517330 3.049997 1.087302 7 H 3.460098 2.172627 2.430669 2.534018 1.084586 8 C 3.075194 2.531874 3.452201 2.731201 1.506176 9 H 1.076724 2.201560 2.512473 3.075560 2.889424 10 C 1.316644 2.508661 3.226325 2.641896 3.541655 11 H 2.091749 3.489306 4.124747 3.712159 4.422275 12 H 2.093010 2.766873 3.553671 2.455757 3.820886 13 H 2.760349 2.773017 3.800213 2.994011 2.190629 14 C 4.358669 3.645315 4.487676 3.613287 2.508976 15 H 4.987947 4.000676 4.658877 3.928944 2.781530 16 H 5.010595 4.501840 5.426314 4.381107 3.488076 6 7 8 9 10 6 H 0.000000 7 H 1.752527 0.000000 8 C 2.129377 2.134495 0.000000 9 H 2.643060 3.828884 3.574776 0.000000 10 C 3.869736 4.470057 3.632884 2.071896 0.000000 11 H 4.576622 5.411446 4.428474 2.414049 1.073436 12 H 4.398324 4.622469 3.715920 3.041764 1.074651 13 H 2.588241 3.063922 1.073288 3.245208 3.032792 14 C 3.142793 2.637132 1.320510 4.893527 4.810839 15 H 3.434173 2.465479 2.102794 5.509511 5.576655 16 H 4.059549 3.707769 2.093860 5.567390 5.239696 11 12 13 14 15 11 H 0.000000 12 H 1.825380 0.000000 13 H 3.664968 3.182585 0.000000 14 C 5.610714 4.709855 2.074158 0.000000 15 H 6.453993 5.449798 3.046682 1.074172 0.000000 16 H 5.935625 5.050625 2.415664 1.074604 1.821281 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 -1.700353 0.127182 -0.299629 2 6 0 -0.687193 0.948845 0.463721 3 1 0 -1.041269 1.971816 0.550221 4 1 0 -0.566449 0.555401 1.466222 5 6 0 0.692861 0.957038 -0.248953 6 1 0 0.552173 1.288535 -1.274887 7 1 0 1.350202 1.668934 0.238321 8 6 0 1.327320 -0.408988 -0.249311 9 1 0 -1.973636 0.510067 -1.268159 10 6 0 -2.237757 -0.994984 0.131062 11 1 0 -2.948118 -1.544252 -0.457118 12 1 0 -1.990764 -1.409656 1.091227 13 1 0 0.698418 -1.205502 -0.598587 14 6 0 2.562160 -0.671069 0.138283 15 1 0 3.218926 0.086294 0.524164 16 1 0 2.958288 -1.669782 0.117560 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9851614 1.9470264 1.6565810 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7800468429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692357293 A.U. after 13 cycles Convg = 0.4191D-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 -0.000057636 -0.000675454 0.001233715 2 6 -0.000137136 0.001078181 -0.000171589 3 1 0.000321576 -0.000138097 -0.000458699 4 1 0.000034503 0.000184681 0.000076564 5 6 0.000182726 -0.000657216 0.000343172 6 1 0.000286637 -0.000370063 0.000084606 7 1 0.000306118 -0.000132445 -0.000163956 8 6 -0.007350571 0.001084921 0.000218313 9 1 -0.000246900 -0.000365375 -0.000208739 10 6 0.000244546 0.000023013 0.000065498 11 1 0.000051931 0.000051019 0.000031190 12 1 0.000109526 -0.000154256 -0.000003499 13 1 0.000122551 0.000804585 -0.001259996 14 6 0.005558436 0.001483120 0.002106696 15 1 0.000152584 -0.001513675 -0.001292508 16 1 0.000421111 -0.000702937 -0.000600769 ------------------------------------------------------------------- Cartesian Forces: Max 0.007350571 RMS 0.001478426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005985317 RMS 0.000996945 Search for a local minimum. Step number 17 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 16 17 DE= -9.71D-04 DEPred=-1.31D-03 R= 7.42D-01 SS= 1.41D+00 RLast= 5.43D-01 DXNew= 6.0000D-01 1.6305D+00 Trust test= 7.42D-01 RLast= 5.43D-01 DXMaxT set to 6.00D-01 ITU= 1 1 1 1 -1 1 0 0 -1 -1 0 1 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00069 0.00282 0.00365 0.01689 0.02690 Eigenvalues --- 0.03172 0.03198 0.03752 0.04226 0.04356 Eigenvalues --- 0.05138 0.05439 0.05539 0.09106 0.09242 Eigenvalues --- 0.12663 0.12919 0.15005 0.15894 0.16000 Eigenvalues --- 0.16001 0.16093 0.16321 0.20600 0.21947 Eigenvalues --- 0.22019 0.22607 0.28213 0.31063 0.31603 Eigenvalues --- 0.35072 0.35093 0.35156 0.35512 0.36383 Eigenvalues --- 0.36600 0.36825 0.37131 0.37583 0.62640 Eigenvalues --- 0.62909 0.73286 RFO step: Lambda=-6.05990583D-04 EMin= 6.87989810D-04 Quartic linear search produced a step of -0.11594. Iteration 1 RMS(Cart)= 0.09329267 RMS(Int)= 0.00535053 Iteration 2 RMS(Cart)= 0.00852256 RMS(Int)= 0.00004618 Iteration 3 RMS(Cart)= 0.00005090 RMS(Int)= 0.00002702 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85613 -0.00110 -0.00099 -0.00163 -0.00263 2.85350 R2 2.03471 0.00026 0.00007 0.00041 0.00048 2.03519 R3 2.48810 0.00009 0.00009 0.00011 0.00020 2.48830 R4 2.05218 0.00014 0.00002 0.00006 0.00008 2.05226 R5 2.04788 0.00015 0.00003 -0.00026 -0.00023 2.04765 R6 2.93518 0.00056 0.00029 0.00390 0.00420 2.93937 R7 2.05470 0.00014 -0.00008 0.00116 0.00108 2.05578 R8 2.04957 -0.00018 0.00005 -0.00096 -0.00091 2.04866 R9 2.84626 0.00164 0.00164 -0.00225 -0.00061 2.84565 R10 2.02822 0.00114 0.00028 0.00049 0.00078 2.02900 R11 2.49540 -0.00599 -0.00296 -0.00431 -0.00727 2.48813 R12 2.02850 0.00004 -0.00002 0.00016 0.00014 2.02864 R13 2.03080 -0.00011 0.00003 -0.00033 -0.00030 2.03050 R14 2.02989 0.00041 0.00008 0.00044 0.00052 2.03041 R15 2.03071 -0.00070 -0.00048 -0.00093 -0.00141 2.02930 A1 2.01654 -0.00059 -0.00044 -0.00191 -0.00235 2.01419 A2 2.17942 0.00038 0.00036 0.00106 0.00141 2.18084 A3 2.08716 0.00021 0.00007 0.00089 0.00096 2.08813 A4 1.91110 -0.00100 -0.00073 -0.00657 -0.00729 1.90381 A5 1.92254 -0.00039 0.00089 0.00253 0.00341 1.92595 A6 1.94629 0.00185 0.00061 0.00457 0.00517 1.95146 A7 1.88036 0.00041 0.00019 0.00201 0.00220 1.88256 A8 1.89787 -0.00074 -0.00225 -0.00383 -0.00607 1.89180 A9 1.90432 -0.00018 0.00122 0.00115 0.00235 1.90667 A10 1.89608 -0.00050 -0.00026 -0.00093 -0.00119 1.89489 A11 1.91328 -0.00096 -0.00177 -0.00265 -0.00443 1.90885 A12 1.94937 0.00194 0.00289 0.00243 0.00532 1.95469 A13 1.87782 0.00017 -0.00047 -0.00101 -0.00147 1.87634 A14 1.90794 -0.00012 0.00060 0.00344 0.00405 1.91199 A15 1.91782 -0.00059 -0.00112 -0.00138 -0.00250 1.91532 A16 2.01122 0.00114 0.00142 0.00108 0.00252 2.01374 A17 2.18199 -0.00151 -0.00197 -0.00315 -0.00511 2.17688 A18 2.08998 0.00037 0.00046 0.00208 0.00256 2.09254 A19 2.12584 0.00012 0.00020 0.00036 0.00056 2.12639 A20 2.12625 -0.00011 -0.00022 -0.00052 -0.00073 2.12551 A21 2.03110 0.00000 0.00001 0.00016 0.00017 2.03126 A22 2.13798 -0.00121 -0.00154 -0.00368 -0.00534 2.13264 A23 2.12175 0.00029 -0.00024 0.00154 0.00118 2.12293 A24 2.02285 0.00097 0.00178 0.00311 0.00476 2.02762 D1 0.95688 0.00014 -0.02008 0.00916 -0.01092 0.94596 D2 3.02173 -0.00020 -0.01977 0.00915 -0.01063 3.01111 D3 -1.14437 0.00054 -0.01718 0.01539 -0.00178 -1.14615 D4 -2.19640 0.00026 -0.02105 0.01325 -0.00780 -2.20421 D5 -0.13155 -0.00009 -0.02074 0.01323 -0.00751 -0.13906 D6 1.98554 0.00066 -0.01815 0.01947 0.00133 1.98687 D7 -3.13211 -0.00009 0.00218 -0.00259 -0.00041 -3.13252 D8 0.01183 0.00007 0.00352 -0.00047 0.00305 0.01488 D9 -0.00264 0.00003 0.00118 0.00163 0.00281 0.00016 D10 3.14130 0.00018 0.00251 0.00375 0.00626 -3.13563 D11 0.94725 -0.00007 -0.00828 -0.02744 -0.03572 0.91152 D12 2.99475 -0.00069 -0.00996 -0.03068 -0.04065 2.95410 D13 -1.15856 -0.00080 -0.01071 -0.03264 -0.04335 -1.20191 D14 -1.16175 0.00050 -0.00628 -0.01959 -0.02587 -1.18762 D15 0.88575 -0.00012 -0.00796 -0.02284 -0.03080 0.85495 D16 3.01563 -0.00023 -0.00871 -0.02479 -0.03349 2.98213 D17 3.07490 0.00053 -0.00590 -0.02049 -0.02639 3.04851 D18 -1.16079 -0.00009 -0.00758 -0.02373 -0.03131 -1.19210 D19 0.96909 -0.00020 -0.00833 -0.02568 -0.03401 0.93508 D20 0.88423 0.00056 -0.00821 0.21262 0.20441 1.08864 D21 -2.25852 0.00062 -0.01312 0.22598 0.21287 -2.04565 D22 -1.21465 0.00003 -0.01019 0.20995 0.19975 -1.01489 D23 1.92579 0.00009 -0.01509 0.22331 0.20822 2.13401 D24 3.01148 0.00025 -0.00932 0.20994 0.20062 -3.07108 D25 -0.13126 0.00031 -0.01422 0.22329 0.20908 0.07782 D26 0.03550 -0.00141 -0.00412 -0.02966 -0.03377 0.00172 D27 3.13840 0.00052 0.00472 0.00181 0.00653 -3.13825 D28 -3.10730 -0.00135 -0.00921 -0.01574 -0.02496 -3.13225 D29 -0.00439 0.00058 -0.00037 0.01572 0.01535 0.01096 Item Value Threshold Converged? Maximum Force 0.005985 0.000450 NO RMS Force 0.000997 0.000300 NO Maximum Displacement 0.417762 0.001800 NO RMS Displacement 0.096485 0.001200 NO Predicted change in Energy=-4.102386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419980 -0.318702 -0.270295 2 6 0 0.362509 -1.072846 0.499867 3 1 0 0.751735 -2.048740 0.774730 4 1 0 0.113173 -0.545263 1.412889 5 6 0 -0.928979 -1.278955 -0.342154 6 1 0 -0.653332 -1.723207 -1.296158 7 1 0 -1.582177 -1.978645 0.166813 8 6 0 -1.658833 0.016254 -0.581597 9 1 0 1.820086 -0.831335 -1.128783 10 6 0 1.856794 0.886499 0.030569 11 1 0 2.606530 1.380333 -0.558028 12 1 0 1.485613 1.426818 0.881930 13 1 0 -1.116004 0.753464 -1.142566 14 6 0 -2.873708 0.283474 -0.150008 15 1 0 -3.446552 -0.423443 0.421445 16 1 0 -3.349042 1.224853 -0.352572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510009 0.000000 3 H 2.128770 1.086008 0.000000 4 H 2.142937 1.083569 1.753697 0.000000 5 C 2.538672 1.555449 2.159813 2.169000 0.000000 6 H 2.706225 2.163472 2.523640 3.051888 1.087872 7 H 3.458240 2.170991 2.412803 2.545880 1.084104 8 C 3.112586 2.538017 3.451761 2.726404 1.505851 9 H 1.076978 2.198945 2.499362 3.074977 2.894219 10 C 1.316751 2.508418 3.223439 2.645933 3.548048 11 H 2.092226 3.488962 4.120079 3.716081 4.429248 12 H 2.092551 2.766885 3.553811 2.460611 3.827511 13 H 2.888185 2.866880 3.875154 3.118961 2.192343 14 C 4.337377 3.568620 4.408877 3.471442 2.502015 15 H 4.916565 3.864819 4.515751 3.697221 2.766434 16 H 5.013272 4.447661 5.366897 4.270491 3.482222 6 7 8 9 10 6 H 0.000000 7 H 1.751653 0.000000 8 C 2.132453 2.132045 0.000000 9 H 2.634624 3.817104 3.622250 0.000000 10 C 3.856358 4.478184 3.673105 2.072775 0.000000 11 H 4.561085 5.417877 4.478234 2.415725 1.073509 12 H 4.386549 4.638955 3.744214 3.042055 1.074494 13 H 2.524194 3.065325 1.073699 3.336526 3.198667 14 C 3.204762 2.624045 1.316662 4.922652 4.772201 15 H 3.527269 2.441185 2.096513 5.505185 5.476697 16 H 4.104664 3.695128 2.090447 5.616965 5.230870 11 12 13 14 15 11 H 0.000000 12 H 1.825403 0.000000 13 H 3.819935 3.364581 0.000000 14 C 5.603801 4.623398 2.072580 0.000000 15 H 6.391617 5.287888 3.043468 1.074449 0.000000 16 H 5.961142 4.993863 2.415110 1.073857 1.823593 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 -1.711803 0.147335 -0.264116 2 6 0 -0.656282 0.915521 0.494761 3 1 0 -0.999001 1.934880 0.645969 4 1 0 -0.494757 0.471104 1.469709 5 6 0 0.692940 0.960895 -0.277872 6 1 0 0.502385 1.319837 -1.286988 7 1 0 1.357654 1.671059 0.200777 8 6 0 1.352896 -0.391198 -0.340233 9 1 0 -2.027689 0.591014 -1.193226 10 6 0 -2.240357 -0.994044 0.125395 11 1 0 -2.983640 -1.502478 -0.458941 12 1 0 -1.954606 -1.464316 1.048286 13 1 0 0.798851 -1.150192 -0.859646 14 6 0 2.521074 -0.680964 0.193616 15 1 0 3.102504 0.047324 0.728382 16 1 0 2.947490 -1.663498 0.116378 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9047026 1.9506918 1.6726731 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7790237667 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692564978 A.U. after 13 cycles Convg = 0.2042D-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 -0.000370481 0.000555362 0.000487793 2 6 -0.000094736 0.000144275 -0.000647423 3 1 0.000159677 -0.000309795 0.000121456 4 1 -0.000221451 0.000104904 -0.000214511 5 6 0.000858649 -0.001308084 0.000305531 6 1 -0.000203514 -0.000034014 0.000612765 7 1 0.000103004 -0.000129941 0.000455907 8 6 -0.000942301 0.000281658 -0.000406938 9 1 -0.000343086 -0.000017692 -0.000278337 10 6 0.000180668 -0.000391777 0.000101071 11 1 0.000031260 -0.000026629 0.000065689 12 1 -0.000143489 0.000053604 -0.000139449 13 1 0.000348423 0.001065884 -0.000335203 14 6 0.000385886 0.000643921 -0.000326743 15 1 0.000017855 -0.000607734 -0.000292424 16 1 0.000233635 -0.000023941 0.000490816 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308084 RMS 0.000431446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001286910 RMS 0.000381052 Search for a local minimum. Step number 18 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 17 18 DE= -2.08D-04 DEPred=-4.10D-04 R= 5.06D-01 SS= 1.41D+00 RLast= 5.17D-01 DXNew= 1.0091D+00 1.5517D+00 Trust test= 5.06D-01 RLast= 5.17D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 -1 1 0 0 -1 -1 0 1 -1 -1 1 1 0 Eigenvalues --- 0.00171 0.00301 0.00334 0.01692 0.02678 Eigenvalues --- 0.03174 0.03200 0.03620 0.04212 0.04283 Eigenvalues --- 0.04832 0.05432 0.05452 0.09164 0.09234 Eigenvalues --- 0.12691 0.12957 0.15005 0.15501 0.15996 Eigenvalues --- 0.16000 0.16012 0.16175 0.20149 0.21876 Eigenvalues --- 0.21995 0.22793 0.28438 0.30508 0.31223 Eigenvalues --- 0.35074 0.35097 0.35213 0.35517 0.36373 Eigenvalues --- 0.36599 0.36825 0.37013 0.37583 0.62326 Eigenvalues --- 0.62892 0.69028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-2.82518342D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73362 0.26638 Iteration 1 RMS(Cart)= 0.05672826 RMS(Int)= 0.00129981 Iteration 2 RMS(Cart)= 0.00179945 RMS(Int)= 0.00001170 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00001165 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001165 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85350 -0.00049 0.00070 -0.00211 -0.00141 2.85210 R2 2.03519 0.00010 -0.00013 0.00053 0.00041 2.03560 R3 2.48830 -0.00030 -0.00005 -0.00035 -0.00040 2.48790 R4 2.05226 0.00037 -0.00002 0.00096 0.00093 2.05319 R5 2.04765 -0.00008 0.00006 0.00019 0.00025 2.04790 R6 2.93937 -0.00092 -0.00112 -0.00228 -0.00340 2.93598 R7 2.05578 -0.00058 -0.00029 -0.00079 -0.00108 2.05470 R8 2.04866 0.00024 0.00024 0.00010 0.00035 2.04901 R9 2.84565 0.00129 0.00016 0.00660 0.00677 2.85241 R10 2.02900 0.00108 -0.00021 0.00127 0.00107 2.03006 R11 2.48813 -0.00063 0.00194 -0.00412 -0.00218 2.48595 R12 2.02864 -0.00003 -0.00004 -0.00003 -0.00006 2.02858 R13 2.03050 -0.00003 0.00008 -0.00017 -0.00009 2.03041 R14 2.03041 0.00023 -0.00014 0.00101 0.00087 2.03128 R15 2.02930 -0.00022 0.00038 -0.00116 -0.00078 2.02852 A1 2.01419 -0.00023 0.00063 -0.00245 -0.00182 2.01237 A2 2.18084 0.00012 -0.00038 0.00152 0.00114 2.18198 A3 2.08813 0.00011 -0.00026 0.00095 0.00069 2.08882 A4 1.90381 0.00021 0.00194 -0.00327 -0.00133 1.90248 A5 1.92595 0.00003 -0.00091 0.00040 -0.00050 1.92545 A6 1.95146 -0.00029 -0.00138 0.00354 0.00217 1.95364 A7 1.88256 0.00004 -0.00059 0.00087 0.00028 1.88284 A8 1.89180 0.00007 0.00162 -0.00270 -0.00108 1.89071 A9 1.90667 -0.00005 -0.00063 0.00100 0.00039 1.90705 A10 1.89489 0.00018 0.00032 0.00064 0.00095 1.89585 A11 1.90885 0.00004 0.00118 -0.00457 -0.00340 1.90545 A12 1.95469 -0.00093 -0.00142 0.00154 0.00012 1.95481 A13 1.87634 -0.00010 0.00039 -0.00153 -0.00113 1.87521 A14 1.91199 0.00033 -0.00108 0.00491 0.00383 1.91582 A15 1.91532 0.00050 0.00067 -0.00110 -0.00044 1.91488 A16 2.01374 0.00075 -0.00067 0.00577 0.00510 2.01884 A17 2.17688 -0.00076 0.00136 -0.00569 -0.00433 2.17254 A18 2.09254 0.00000 -0.00068 -0.00013 -0.00081 2.09173 A19 2.12639 0.00003 -0.00015 0.00050 0.00036 2.12675 A20 2.12551 -0.00003 0.00020 -0.00039 -0.00020 2.12532 A21 2.03126 0.00000 -0.00004 -0.00011 -0.00015 2.03111 A22 2.13264 -0.00062 0.00142 -0.00419 -0.00271 2.12992 A23 2.12293 0.00037 -0.00031 0.00152 0.00126 2.12419 A24 2.02762 0.00025 -0.00127 0.00265 0.00144 2.02906 D1 0.94596 0.00010 0.00291 0.05633 0.05923 1.00519 D2 3.01111 0.00029 0.00283 0.05564 0.05847 3.06958 D3 -1.14615 0.00005 0.00047 0.05963 0.06010 -1.08605 D4 -2.20421 0.00006 0.00208 0.05928 0.06136 -2.14285 D5 -0.13906 0.00025 0.00200 0.05859 0.06060 -0.07847 D6 1.98687 0.00001 -0.00035 0.06258 0.06222 2.04909 D7 -3.13252 -0.00004 0.00011 -0.00429 -0.00418 -3.13670 D8 0.01488 -0.00016 -0.00081 -0.00422 -0.00503 0.00985 D9 0.00016 -0.00008 -0.00075 -0.00124 -0.00198 -0.00182 D10 -3.13563 -0.00020 -0.00167 -0.00116 -0.00283 -3.13846 D11 0.91152 0.00018 0.00952 0.01376 0.02328 0.93480 D12 2.95410 0.00018 0.01083 0.00974 0.02057 2.97467 D13 -1.20191 0.00023 0.01155 0.00620 0.01775 -1.18416 D14 -1.18762 0.00005 0.00689 0.01740 0.02430 -1.16332 D15 0.85495 0.00005 0.00820 0.01339 0.02159 0.87655 D16 2.98213 0.00010 0.00892 0.00984 0.01877 3.00090 D17 3.04851 -0.00001 0.00703 0.01733 0.02436 3.07287 D18 -1.19210 -0.00001 0.00834 0.01332 0.02165 -1.17045 D19 0.93508 0.00004 0.00906 0.00977 0.01883 0.95391 D20 1.08864 -0.00031 -0.05445 -0.03703 -0.09148 0.99716 D21 -2.04565 -0.00001 -0.05670 -0.02990 -0.08660 -2.13225 D22 -1.01489 -0.00015 -0.05321 -0.04216 -0.09538 -1.11027 D23 2.13401 0.00014 -0.05547 -0.03504 -0.09050 2.04351 D24 -3.07108 -0.00052 -0.05344 -0.04257 -0.09601 3.11609 D25 0.07782 -0.00023 -0.05570 -0.03544 -0.09113 -0.01332 D26 0.00172 -0.00055 0.00900 -0.02248 -0.01348 -0.01176 D27 -3.13825 -0.00058 -0.00174 -0.00689 -0.00863 3.13631 D28 -3.13225 -0.00025 0.00665 -0.01508 -0.00843 -3.14069 D29 0.01096 -0.00027 -0.00409 0.00051 -0.00358 0.00738 Item Value Threshold Converged? Maximum Force 0.001287 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.191089 0.001800 NO RMS Displacement 0.056872 0.001200 NO Predicted change in Energy=-1.042239D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410163 -0.302773 -0.290275 2 6 0 0.371349 -1.059418 0.501076 3 1 0 0.771000 -2.033563 0.769046 4 1 0 0.138810 -0.531396 1.418423 5 6 0 -0.934978 -1.274080 -0.312107 6 1 0 -0.680833 -1.741212 -1.260486 7 1 0 -1.580390 -1.959856 0.225324 8 6 0 -1.665471 0.023062 -0.561477 9 1 0 1.752505 -0.792127 -1.186757 10 6 0 1.896896 0.876378 0.035253 11 1 0 2.633225 1.371719 -0.568741 12 1 0 1.581530 1.393151 0.922904 13 1 0 -1.102392 0.784089 -1.069238 14 6 0 -2.904470 0.263230 -0.190318 15 1 0 -3.499425 -0.472095 0.320325 16 1 0 -3.379726 1.205451 -0.386872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509265 0.000000 3 H 2.127516 1.086503 0.000000 4 H 2.142021 1.083701 1.754383 0.000000 5 C 2.538425 1.553652 2.157793 2.167795 0.000000 6 H 2.717109 2.162182 2.512427 3.051561 1.087301 7 H 3.457625 2.167051 2.414560 2.533699 1.084287 8 C 3.104713 2.539570 3.454909 2.735481 1.509432 9 H 1.077193 2.197229 2.515886 3.075541 2.867028 10 C 1.316539 2.508304 3.205285 2.643076 3.572763 11 H 2.092211 3.488698 4.105302 3.713862 4.449514 12 H 2.092206 2.767232 3.524627 2.455780 3.869390 13 H 2.846223 2.834839 3.850721 3.075636 2.199393 14 C 4.352748 3.599779 4.439000 3.532851 2.501411 15 H 4.950309 3.919249 4.569034 3.800802 2.760352 16 H 5.022660 4.470866 5.390351 4.319239 3.482881 6 7 8 9 10 6 H 0.000000 7 H 1.750611 0.000000 8 C 2.137941 2.135008 0.000000 9 H 2.612917 3.803387 3.569043 0.000000 10 C 3.895562 4.491310 3.711427 2.073177 0.000000 11 H 4.599112 5.429961 4.505298 2.416576 1.073476 12 H 4.439562 4.661223 3.824074 3.042258 1.074446 13 H 2.567378 3.071417 1.074263 3.263235 3.197521 14 C 3.179247 2.620698 1.315507 4.877918 4.845611 15 H 3.471899 2.430053 2.094312 5.473252 5.569554 16 H 4.090238 3.692095 2.089785 5.565063 5.303698 11 12 13 14 15 11 H 0.000000 12 H 1.825247 0.000000 13 H 3.814529 3.397502 0.000000 14 C 5.660213 4.758169 2.071541 0.000000 15 H 6.465252 5.445948 3.042146 1.074909 0.000000 16 H 6.017997 5.134666 2.414419 1.073444 1.824450 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 -1.700274 0.134300 -0.291328 2 6 0 -0.663682 0.916164 0.478119 3 1 0 -1.011589 1.937910 0.602556 4 1 0 -0.525898 0.489153 1.464570 5 6 0 0.702711 0.951803 -0.260484 6 1 0 0.541184 1.316059 -1.272141 7 1 0 1.358666 1.656786 0.237915 8 6 0 1.356706 -0.407838 -0.305760 9 1 0 -1.951346 0.532168 -1.260352 10 6 0 -2.286196 -0.965421 0.133624 11 1 0 -3.015437 -1.484191 -0.459198 12 1 0 -2.063309 -1.389883 1.095178 13 1 0 0.775706 -1.188815 -0.760243 14 6 0 2.550592 -0.676380 0.177023 15 1 0 3.161387 0.077541 0.639584 16 1 0 2.971487 -1.662493 0.124964 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0634917 1.9168106 1.6507071 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5159642103 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692649230 A.U. after 11 cycles Convg = 0.3305D-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 -0.000267700 0.000264051 -0.000020435 2 6 -0.000047226 0.000007690 -0.000223668 3 1 0.000045756 -0.000126134 0.000175592 4 1 -0.000039516 0.000023178 -0.000094692 5 6 0.000086224 0.000129478 0.000090840 6 1 0.000054990 0.000244608 -0.000034861 7 1 -0.000227101 0.000027858 -0.000042595 8 6 0.000934010 -0.001148589 0.000155389 9 1 -0.000055533 0.000022381 -0.000074264 10 6 0.000094267 -0.000109087 0.000029057 11 1 0.000047807 -0.000058623 0.000052542 12 1 -0.000126732 0.000097903 -0.000075018 13 1 0.000603895 0.000289754 -0.000232214 14 6 -0.001181732 0.000165661 0.000019826 15 1 0.000170180 0.000110267 0.000145794 16 1 -0.000091590 0.000059603 0.000128707 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181732 RMS 0.000313208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001183284 RMS 0.000246372 Search for a local minimum. Step number 19 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 17 18 19 DE= -8.43D-05 DEPred=-1.04D-04 R= 8.08D-01 SS= 1.41D+00 RLast= 2.78D-01 DXNew= 1.6971D+00 8.3351D-01 Trust test= 8.08D-01 RLast= 2.78D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 -1 1 0 0 -1 -1 0 1 -1 -1 1 1 0 Eigenvalues --- 0.00200 0.00299 0.00311 0.01695 0.02635 Eigenvalues --- 0.03172 0.03200 0.03674 0.04207 0.04266 Eigenvalues --- 0.05004 0.05441 0.05595 0.09179 0.09290 Eigenvalues --- 0.12713 0.12970 0.14935 0.15592 0.15999 Eigenvalues --- 0.16001 0.16002 0.16152 0.20380 0.21812 Eigenvalues --- 0.21994 0.23103 0.28212 0.31080 0.31742 Eigenvalues --- 0.35040 0.35089 0.35172 0.35516 0.36366 Eigenvalues --- 0.36600 0.36825 0.37025 0.37602 0.61594 Eigenvalues --- 0.62849 0.72139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-7.75145660D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80088 0.15450 0.04462 Iteration 1 RMS(Cart)= 0.01526372 RMS(Int)= 0.00008273 Iteration 2 RMS(Cart)= 0.00013030 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85210 -0.00006 0.00040 -0.00068 -0.00028 2.85181 R2 2.03560 0.00003 -0.00010 0.00021 0.00011 2.03571 R3 2.48790 -0.00006 0.00007 -0.00019 -0.00012 2.48778 R4 2.05319 0.00017 -0.00019 0.00065 0.00046 2.05366 R5 2.04790 -0.00006 -0.00004 -0.00016 -0.00020 2.04770 R6 2.93598 -0.00040 0.00049 -0.00153 -0.00104 2.93493 R7 2.05470 -0.00006 0.00017 -0.00036 -0.00020 2.05450 R8 2.04901 0.00010 -0.00003 0.00023 0.00020 2.04920 R9 2.85241 -0.00070 -0.00132 -0.00061 -0.00193 2.85048 R10 2.03006 0.00063 -0.00025 0.00138 0.00113 2.03119 R11 2.48595 0.00118 0.00076 0.00033 0.00109 2.48703 R12 2.02858 -0.00002 0.00001 -0.00005 -0.00005 2.02853 R13 2.03041 0.00002 0.00003 -0.00001 0.00002 2.03043 R14 2.03128 -0.00010 -0.00020 0.00000 -0.00019 2.03109 R15 2.02852 0.00007 0.00022 -0.00020 0.00002 2.02854 A1 2.01237 -0.00002 0.00047 -0.00066 -0.00019 2.01218 A2 2.18198 0.00004 -0.00029 0.00042 0.00013 2.18211 A3 2.08882 -0.00002 -0.00018 0.00025 0.00007 2.08888 A4 1.90248 0.00018 0.00059 0.00120 0.00179 1.90427 A5 1.92545 0.00007 -0.00005 -0.00082 -0.00087 1.92458 A6 1.95364 -0.00037 -0.00066 -0.00090 -0.00156 1.95207 A7 1.88284 -0.00006 -0.00015 0.00054 0.00039 1.88323 A8 1.89071 0.00019 0.00049 0.00138 0.00187 1.89259 A9 1.90705 0.00001 -0.00018 -0.00131 -0.00149 1.90556 A10 1.89585 0.00018 -0.00014 0.00002 -0.00012 1.89572 A11 1.90545 0.00037 0.00087 0.00152 0.00239 1.90784 A12 1.95481 -0.00071 -0.00026 -0.00356 -0.00382 1.95099 A13 1.87521 -0.00003 0.00029 0.00137 0.00166 1.87687 A14 1.91582 0.00009 -0.00094 0.00031 -0.00064 1.91519 A15 1.91488 0.00013 0.00020 0.00055 0.00075 1.91563 A16 2.01884 -0.00041 -0.00113 -0.00081 -0.00194 2.01691 A17 2.17254 0.00019 0.00109 -0.00032 0.00077 2.17332 A18 2.09173 0.00022 0.00005 0.00108 0.00112 2.09286 A19 2.12675 -0.00002 -0.00010 -0.00002 -0.00011 2.12664 A20 2.12532 0.00002 0.00007 0.00003 0.00010 2.12541 A21 2.03111 0.00000 0.00002 0.00000 0.00002 2.03113 A22 2.12992 -0.00015 0.00078 -0.00208 -0.00129 2.12863 A23 2.12419 0.00019 -0.00030 0.00146 0.00117 2.12536 A24 2.02906 -0.00004 -0.00050 0.00063 0.00014 2.02919 D1 1.00519 0.00000 -0.01131 0.00849 -0.00282 1.00238 D2 3.06958 0.00007 -0.01117 0.00940 -0.00177 3.06780 D3 -1.08605 -0.00012 -0.01189 0.00653 -0.00536 -1.09141 D4 -2.14285 0.00001 -0.01187 0.00952 -0.00235 -2.14520 D5 -0.07847 0.00008 -0.01173 0.01042 -0.00131 -0.07977 D6 2.04909 -0.00011 -0.01245 0.00756 -0.00489 2.04420 D7 -3.13670 -0.00008 0.00085 -0.00316 -0.00231 -3.13902 D8 0.00985 -0.00016 0.00087 -0.00546 -0.00459 0.00526 D9 -0.00182 -0.00007 0.00027 -0.00210 -0.00183 -0.00365 D10 -3.13846 -0.00014 0.00028 -0.00439 -0.00411 3.14062 D11 0.93480 -0.00005 -0.00304 0.00457 0.00152 0.93632 D12 2.97467 0.00021 -0.00228 0.00705 0.00477 2.97944 D13 -1.18416 0.00016 -0.00160 0.00645 0.00485 -1.17932 D14 -1.16332 -0.00017 -0.00368 0.00271 -0.00097 -1.16430 D15 0.87655 0.00009 -0.00293 0.00520 0.00227 0.87882 D16 3.00090 0.00004 -0.00224 0.00459 0.00235 3.00325 D17 3.07287 -0.00021 -0.00367 0.00201 -0.00166 3.07121 D18 -1.17045 0.00006 -0.00291 0.00449 0.00158 -1.16886 D19 0.95391 0.00001 -0.00223 0.00389 0.00166 0.95556 D20 0.99716 -0.00008 0.00909 0.01056 0.01965 1.01681 D21 -2.13225 -0.00001 0.00775 0.01547 0.02322 -2.10903 D22 -1.11027 0.00010 0.01008 0.01267 0.02275 -1.08752 D23 2.04351 0.00017 0.00873 0.01758 0.02631 2.06982 D24 3.11609 0.00000 0.01017 0.01049 0.02066 3.13675 D25 -0.01332 0.00008 0.00882 0.01540 0.02422 0.01090 D26 -0.01176 0.00015 0.00419 -0.00442 -0.00023 -0.01199 D27 3.13631 -0.00013 0.00143 -0.00509 -0.00367 3.13264 D28 -3.14069 0.00023 0.00279 0.00070 0.00350 -3.13719 D29 0.00738 -0.00005 0.00003 0.00003 0.00006 0.00744 Item Value Threshold Converged? Maximum Force 0.001183 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.049136 0.001800 NO RMS Displacement 0.015298 0.001200 NO Predicted change in Energy=-1.177567D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405893 -0.302352 -0.288004 2 6 0 0.368248 -1.063915 0.499868 3 1 0 0.770267 -2.036633 0.770462 4 1 0 0.129755 -0.535674 1.415435 5 6 0 -0.934053 -1.280916 -0.318082 6 1 0 -0.675162 -1.746677 -1.265732 7 1 0 -1.583114 -1.965926 0.216134 8 6 0 -1.659659 0.017270 -0.570090 9 1 0 1.755672 -0.791620 -1.181725 10 6 0 1.883819 0.880364 0.037387 11 1 0 2.621365 1.378026 -0.563159 12 1 0 1.558192 1.398846 0.920335 13 1 0 -1.096927 0.769178 -1.092865 14 6 0 -2.891367 0.270807 -0.181908 15 1 0 -3.482249 -0.455167 0.346327 16 1 0 -3.362888 1.214949 -0.378299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509115 0.000000 3 H 2.128874 1.086749 0.000000 4 H 2.141185 1.083596 1.754743 0.000000 5 C 2.536502 1.553100 2.158876 2.166138 0.000000 6 H 2.715293 2.161529 2.513847 3.050094 1.087197 7 H 3.457716 2.168396 2.418818 2.533350 1.084392 8 C 3.095051 2.534990 3.452555 2.729479 1.508409 9 H 1.077249 2.197008 2.516370 3.074793 2.867039 10 C 1.316476 2.508199 3.207221 2.642142 3.569018 11 H 2.092069 3.488501 4.106703 3.712843 4.446463 12 H 2.092213 2.767300 3.527862 2.455183 3.863430 13 H 2.839029 2.836153 3.851101 3.082037 2.197658 14 C 4.336614 3.587672 4.431575 3.511281 2.501492 15 H 4.931497 3.901343 4.556843 3.767764 2.759819 16 H 5.005160 4.459346 5.382881 4.298920 3.483131 6 7 8 9 10 6 H 0.000000 7 H 1.751677 0.000000 8 C 2.136506 2.134730 0.000000 9 H 2.613072 3.805325 3.562707 0.000000 10 C 3.892023 4.489202 3.697322 2.073207 0.000000 11 H 4.596136 5.428348 4.492090 2.416488 1.073452 12 H 4.434081 4.656758 3.805875 3.042334 1.074455 13 H 2.556813 3.070937 1.074861 3.252892 3.189777 14 C 3.186923 2.621629 1.316082 4.870663 4.818926 15 H 3.485178 2.430238 2.094004 5.466622 5.538390 16 H 4.096661 3.693090 2.090982 5.556209 5.273772 11 12 13 14 15 11 H 0.000000 12 H 1.825247 0.000000 13 H 3.804863 3.391034 0.000000 14 C 5.635735 4.720804 2.073218 0.000000 15 H 6.437536 5.401194 3.043034 1.074808 0.000000 16 H 5.989328 5.092867 2.417414 1.073455 1.824450 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 -1.696366 0.135137 -0.287245 2 6 0 -0.660037 0.917523 0.481729 3 1 0 -1.010336 1.937738 0.613917 4 1 0 -0.516056 0.484809 1.464688 5 6 0 0.702624 0.958582 -0.262307 6 1 0 0.536041 1.326899 -1.271559 7 1 0 1.362623 1.659606 0.236566 8 6 0 1.351574 -0.401981 -0.317339 9 1 0 -1.955195 0.538544 -1.251991 10 6 0 -2.273857 -0.970657 0.133272 11 1 0 -3.004937 -1.488170 -0.458338 12 1 0 -2.040412 -1.402793 1.088895 13 1 0 0.772218 -1.173295 -0.791414 14 6 0 2.536292 -0.683986 0.181649 15 1 0 3.141552 0.060522 0.665982 16 1 0 2.953123 -1.671566 0.124703 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0003252 1.9324676 1.6608390 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6958823179 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692660742 A.U. after 10 cycles Convg = 0.5775D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098151 -0.000041572 0.000000389 2 6 -0.000074399 0.000035812 0.000029022 3 1 0.000054281 0.000077651 0.000015877 4 1 0.000007191 -0.000030496 0.000050098 5 6 0.000004902 -0.000063949 -0.000051298 6 1 -0.000050564 0.000009059 -0.000004826 7 1 -0.000012322 0.000024568 -0.000029878 8 6 0.000139784 -0.000192063 -0.000024001 9 1 0.000041492 0.000011975 -0.000000344 10 6 -0.000019729 0.000005517 -0.000040940 11 1 -0.000010209 0.000001716 -0.000007715 12 1 0.000031502 -0.000013854 0.000030602 13 1 0.000107266 0.000101859 -0.000042389 14 6 -0.000316510 0.000014467 -0.000011279 15 1 0.000010303 0.000027499 0.000049260 16 1 -0.000011139 0.000031811 0.000037421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316510 RMS 0.000070129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000333455 RMS 0.000057542 Search for a local minimum. Step number 20 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 17 18 19 20 DE= -1.15D-05 DEPred=-1.18D-05 R= 9.78D-01 SS= 1.41D+00 RLast= 5.84D-02 DXNew= 1.6971D+00 1.7526D-01 Trust test= 9.78D-01 RLast= 5.84D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 1 1 -1 1 0 0 -1 -1 0 1 -1 -1 1 1 0 Eigenvalues --- 0.00210 0.00295 0.00306 0.01694 0.02593 Eigenvalues --- 0.03188 0.03262 0.03674 0.04276 0.04422 Eigenvalues --- 0.04904 0.05445 0.05610 0.09203 0.09245 Eigenvalues --- 0.12639 0.12951 0.14800 0.15556 0.15998 Eigenvalues --- 0.16000 0.16021 0.16145 0.20342 0.21635 Eigenvalues --- 0.21995 0.23459 0.29025 0.31095 0.32183 Eigenvalues --- 0.35062 0.35146 0.35252 0.35577 0.36361 Eigenvalues --- 0.36599 0.36825 0.37023 0.37596 0.60869 Eigenvalues --- 0.62843 0.69602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-4.30360840D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93911 0.03521 0.01790 0.00779 Iteration 1 RMS(Cart)= 0.00260287 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85181 0.00009 0.00007 0.00017 0.00025 2.85206 R2 2.03571 0.00001 -0.00002 0.00005 0.00003 2.03574 R3 2.48778 -0.00001 0.00002 -0.00004 -0.00003 2.48775 R4 2.05366 -0.00005 -0.00005 -0.00003 -0.00009 2.05357 R5 2.04770 0.00003 0.00001 0.00006 0.00007 2.04777 R6 2.93493 0.00015 0.00012 0.00028 0.00040 2.93534 R7 2.05450 -0.00001 0.00003 -0.00007 -0.00004 2.05447 R8 2.04920 -0.00002 -0.00001 -0.00005 -0.00006 2.04914 R9 2.85048 0.00002 -0.00005 0.00006 0.00001 2.85049 R10 2.03119 0.00015 -0.00010 0.00044 0.00034 2.03153 R11 2.48703 0.00033 0.00005 0.00061 0.00065 2.48769 R12 2.02853 0.00000 0.00000 -0.00001 -0.00001 2.02852 R13 2.03043 0.00001 0.00000 0.00002 0.00002 2.03045 R14 2.03109 0.00000 -0.00001 0.00001 0.00000 2.03109 R15 2.02854 0.00003 0.00003 0.00003 0.00006 2.02859 A1 2.01218 0.00003 0.00008 0.00008 0.00015 2.01233 A2 2.18211 0.00001 -0.00005 0.00009 0.00004 2.18215 A3 2.08888 -0.00004 -0.00003 -0.00017 -0.00019 2.08869 A4 1.90427 -0.00010 -0.00002 -0.00084 -0.00086 1.90341 A5 1.92458 0.00000 0.00004 0.00022 0.00026 1.92483 A6 1.95207 0.00009 0.00000 0.00046 0.00046 1.95254 A7 1.88323 -0.00002 -0.00005 -0.00040 -0.00045 1.88278 A8 1.89259 0.00004 -0.00004 0.00046 0.00042 1.89301 A9 1.90556 -0.00002 0.00006 0.00007 0.00014 1.90570 A10 1.89572 0.00003 -0.00001 0.00051 0.00050 1.89622 A11 1.90784 0.00001 -0.00002 0.00021 0.00018 1.90803 A12 1.95099 0.00002 0.00019 -0.00039 -0.00021 1.95078 A13 1.87687 -0.00001 -0.00006 0.00000 -0.00006 1.87681 A14 1.91519 -0.00002 -0.00009 0.00010 0.00001 1.91520 A15 1.91563 -0.00004 -0.00001 -0.00040 -0.00041 1.91522 A16 2.01691 -0.00004 -0.00003 -0.00035 -0.00038 2.01653 A17 2.17332 0.00004 0.00010 0.00020 0.00031 2.17363 A18 2.09286 0.00000 -0.00007 0.00012 0.00006 2.09291 A19 2.12664 -0.00001 -0.00001 -0.00004 -0.00005 2.12659 A20 2.12541 0.00001 0.00000 0.00004 0.00004 2.12546 A21 2.03113 0.00000 0.00000 0.00000 0.00000 2.03113 A22 2.12863 0.00001 0.00019 -0.00029 -0.00010 2.12853 A23 2.12536 0.00001 -0.00011 0.00035 0.00024 2.12560 A24 2.02919 -0.00002 -0.00008 -0.00006 -0.00014 2.02906 D1 1.00238 0.00004 -0.00127 0.00367 0.00240 1.00478 D2 3.06780 -0.00003 -0.00131 0.00280 0.00149 3.06929 D3 -1.09141 0.00000 -0.00120 0.00336 0.00216 -1.08925 D4 -2.14520 0.00004 -0.00137 0.00407 0.00270 -2.14250 D5 -0.07977 -0.00003 -0.00142 0.00320 0.00178 -0.07799 D6 2.04420 0.00001 -0.00131 0.00376 0.00245 2.04665 D7 -3.13902 0.00001 0.00025 -0.00033 -0.00008 -3.13909 D8 0.00526 0.00004 0.00039 0.00020 0.00058 0.00584 D9 -0.00365 0.00001 0.00014 0.00009 0.00023 -0.00342 D10 3.14062 0.00004 0.00027 0.00062 0.00089 3.14151 D11 0.93632 -0.00004 -0.00041 -0.00276 -0.00317 0.93316 D12 2.97944 -0.00003 -0.00050 -0.00235 -0.00286 2.97658 D13 -1.17932 -0.00005 -0.00041 -0.00297 -0.00338 -1.18270 D14 -1.16430 0.00000 -0.00036 -0.00230 -0.00266 -1.16696 D15 0.87882 0.00002 -0.00045 -0.00190 -0.00235 0.87647 D16 3.00325 -0.00001 -0.00036 -0.00251 -0.00288 3.00037 D17 3.07121 0.00001 -0.00032 -0.00212 -0.00244 3.06876 D18 -1.16886 0.00003 -0.00041 -0.00172 -0.00213 -1.17099 D19 0.95556 0.00000 -0.00032 -0.00234 -0.00266 0.95290 D20 1.01681 0.00000 -0.00044 -0.00062 -0.00106 1.01575 D21 -2.10903 0.00002 -0.00085 0.00073 -0.00012 -2.10915 D22 -1.08752 -0.00004 -0.00049 -0.00107 -0.00156 -1.08908 D23 2.06982 -0.00002 -0.00090 0.00028 -0.00062 2.06920 D24 3.13675 0.00001 -0.00035 -0.00090 -0.00125 3.13550 D25 0.01090 0.00003 -0.00076 0.00046 -0.00031 0.01060 D26 -0.01199 0.00004 0.00062 0.00031 0.00094 -0.01105 D27 3.13264 -0.00004 0.00039 -0.00184 -0.00144 3.13120 D28 -3.13719 0.00006 0.00020 0.00173 0.00192 -3.13527 D29 0.00744 -0.00002 -0.00003 -0.00042 -0.00046 0.00699 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008029 0.001800 NO RMS Displacement 0.002603 0.001200 NO Predicted change in Energy=-6.680633D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406781 -0.302418 -0.288008 2 6 0 0.367626 -1.062119 0.499922 3 1 0 0.769684 -2.034195 0.772574 4 1 0 0.128476 -0.532630 1.414638 5 6 0 -0.934160 -1.280342 -0.318928 6 1 0 -0.674707 -1.745101 -1.266892 7 1 0 -1.582813 -1.966307 0.214492 8 6 0 -1.661324 0.017158 -0.569994 9 1 0 1.756095 -0.792417 -1.181530 10 6 0 1.886793 0.879476 0.037241 11 1 0 2.625324 1.375656 -0.563316 12 1 0 1.562441 1.398478 0.920366 13 1 0 -1.098574 0.770533 -1.091000 14 6 0 -2.893871 0.269129 -0.182278 15 1 0 -3.483963 -0.457711 0.345644 16 1 0 -3.366015 1.213369 -0.376850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509246 0.000000 3 H 2.128327 1.086702 0.000000 4 H 2.141511 1.083632 1.754449 0.000000 5 C 2.537183 1.553313 2.159342 2.166453 0.000000 6 H 2.715168 2.162071 2.515803 3.050540 1.087177 7 H 3.458136 2.168694 2.418741 2.534618 1.084359 8 C 3.097566 2.534995 3.452585 2.728446 1.508412 9 H 1.077265 2.197241 2.516653 3.075179 2.866989 10 C 1.316462 2.508333 3.205951 2.642526 3.570636 11 H 2.092027 3.488614 4.105495 3.713235 4.447918 12 H 2.092235 2.767471 3.526124 2.455553 3.865869 13 H 2.841272 2.835381 3.850947 3.079303 2.197547 14 C 4.339752 3.588172 4.431555 3.511059 2.501999 15 H 4.934066 3.901775 4.556434 3.768033 2.760411 16 H 5.008501 4.459445 5.382551 4.297605 3.483657 6 7 8 9 10 6 H 0.000000 7 H 1.751595 0.000000 8 C 2.136501 2.134412 0.000000 9 H 2.612220 3.804629 3.564848 0.000000 10 C 3.892358 4.490886 3.701548 2.073092 0.000000 11 H 4.596123 5.429744 4.496767 2.416255 1.073449 12 H 4.435202 4.659684 3.810759 3.042283 1.074465 13 H 2.557149 3.070682 1.075039 3.255787 3.193308 14 C 3.187192 2.621731 1.316429 4.873148 4.824464 15 H 3.485622 2.430522 2.094255 5.468318 5.543302 16 H 4.097298 3.693215 2.091458 5.559379 5.279672 11 12 13 14 15 11 H 0.000000 12 H 1.825254 0.000000 13 H 3.809468 3.394247 0.000000 14 C 5.641906 4.727575 2.073710 0.000000 15 H 6.442890 5.407581 3.043453 1.074805 0.000000 16 H 5.996436 5.099678 2.418140 1.073484 1.824396 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 -1.697337 0.135704 -0.287155 2 6 0 -0.659458 0.915713 0.482401 3 1 0 -1.009735 1.935574 0.616974 4 1 0 -0.514956 0.481324 1.464583 5 6 0 0.702840 0.957801 -0.262686 6 1 0 0.535733 1.325435 -1.272079 7 1 0 1.362708 1.659419 0.235453 8 6 0 1.353019 -0.402203 -0.317121 9 1 0 -1.955573 0.540152 -1.251643 10 6 0 -2.277093 -0.969145 0.132684 11 1 0 -3.009169 -1.484801 -0.459310 12 1 0 -2.045064 -1.402010 1.088333 13 1 0 0.773257 -1.174506 -0.789490 14 6 0 2.538643 -0.683167 0.181216 15 1 0 3.143367 0.061942 0.665289 16 1 0 2.955749 -1.670753 0.125860 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0125264 1.9289502 1.6589614 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6514898461 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692661115 A.U. after 8 cycles Convg = 0.7868D-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 -0.000027029 0.000008556 -0.000013877 2 6 -0.000004882 -0.000015683 -0.000016245 3 1 -0.000013410 -0.000012774 0.000000862 4 1 0.000001853 -0.000004723 -0.000001722 5 6 -0.000019491 -0.000021419 0.000034354 6 1 0.000001301 0.000007119 0.000008672 7 1 0.000013727 -0.000017232 0.000003327 8 6 -0.000127408 0.000063403 0.000040884 9 1 -0.000000645 -0.000000024 0.000008174 10 6 0.000008848 0.000012034 0.000003048 11 1 -0.000000698 0.000001665 -0.000000894 12 1 -0.000001831 0.000003973 -0.000001377 13 1 -0.000000134 0.000031697 -0.000033077 14 6 0.000164192 -0.000035936 0.000023564 15 1 -0.000010728 -0.000015455 -0.000024500 16 1 0.000016335 -0.000005199 -0.000031194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164192 RMS 0.000035332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000179273 RMS 0.000026781 Search for a local minimum. Step number 21 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 17 18 19 20 21 DE= -3.73D-07 DEPred=-6.68D-07 R= 5.58D-01 Trust test= 5.58D-01 RLast= 1.07D-02 DXMaxT set to 1.01D+00 ITU= 0 1 1 1 1 1 1 1 -1 1 0 0 -1 -1 0 1 -1 -1 1 1 ITU= 0 Eigenvalues --- 0.00211 0.00298 0.00347 0.01693 0.02633 Eigenvalues --- 0.03191 0.03246 0.03672 0.04278 0.04709 Eigenvalues --- 0.05174 0.05419 0.05612 0.09226 0.09255 Eigenvalues --- 0.12610 0.12995 0.14901 0.15586 0.15960 Eigenvalues --- 0.16001 0.16006 0.16234 0.20381 0.21431 Eigenvalues --- 0.22014 0.23552 0.29658 0.31086 0.32126 Eigenvalues --- 0.35046 0.35131 0.35278 0.35603 0.36373 Eigenvalues --- 0.36596 0.36825 0.37032 0.37595 0.59267 Eigenvalues --- 0.62864 0.75659 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-7.84394544D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.69328 0.30019 0.00460 0.00129 0.00065 Iteration 1 RMS(Cart)= 0.00114803 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85206 0.00000 -0.00007 0.00009 0.00002 2.85208 R2 2.03574 -0.00001 -0.00001 0.00000 -0.00001 2.03572 R3 2.48775 0.00002 0.00001 0.00001 0.00002 2.48778 R4 2.05357 0.00001 0.00002 -0.00002 0.00000 2.05357 R5 2.04777 0.00000 -0.00002 0.00001 -0.00001 2.04776 R6 2.93534 -0.00004 -0.00011 0.00006 -0.00005 2.93529 R7 2.05447 -0.00001 0.00001 -0.00003 -0.00002 2.05445 R8 2.04914 0.00000 0.00002 -0.00001 0.00001 2.04915 R9 2.85049 0.00002 0.00000 0.00005 0.00005 2.85054 R10 2.03153 0.00004 -0.00011 0.00014 0.00002 2.03155 R11 2.48769 -0.00018 -0.00020 -0.00003 -0.00023 2.48746 R12 2.02852 0.00000 0.00000 0.00000 0.00000 2.02853 R13 2.03045 0.00000 -0.00001 0.00001 0.00001 2.03045 R14 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R15 2.02859 -0.00001 -0.00001 0.00000 -0.00001 2.02858 A1 2.01233 -0.00001 -0.00004 0.00004 0.00000 2.01233 A2 2.18215 0.00001 -0.00002 0.00005 0.00003 2.18218 A3 2.08869 0.00000 0.00006 -0.00008 -0.00003 2.08866 A4 1.90341 0.00003 0.00026 -0.00011 0.00015 1.90356 A5 1.92483 0.00000 -0.00007 0.00007 -0.00001 1.92483 A6 1.95254 -0.00004 -0.00014 0.00005 -0.00009 1.95245 A7 1.88278 0.00000 0.00013 -0.00015 -0.00001 1.88277 A8 1.89301 0.00000 -0.00014 0.00009 -0.00004 1.89297 A9 1.90570 0.00001 -0.00003 0.00004 0.00000 1.90571 A10 1.89622 0.00001 -0.00015 0.00008 -0.00007 1.89615 A11 1.90803 0.00000 -0.00006 0.00007 0.00001 1.90803 A12 1.95078 -0.00003 0.00008 -0.00010 -0.00002 1.95077 A13 1.87681 0.00000 0.00001 -0.00003 -0.00002 1.87679 A14 1.91520 0.00000 -0.00001 -0.00013 -0.00014 1.91506 A15 1.91522 0.00003 0.00012 0.00011 0.00024 1.91546 A16 2.01653 0.00003 0.00012 0.00001 0.00013 2.01665 A17 2.17363 -0.00003 -0.00009 -0.00002 -0.00011 2.17352 A18 2.09291 0.00000 -0.00003 0.00001 -0.00002 2.09290 A19 2.12659 0.00000 0.00001 -0.00002 0.00000 2.12659 A20 2.12546 0.00000 -0.00001 0.00002 0.00001 2.12546 A21 2.03113 0.00000 0.00000 -0.00001 -0.00001 2.03113 A22 2.12853 0.00001 0.00005 0.00003 0.00008 2.12861 A23 2.12560 -0.00003 -0.00008 -0.00009 -0.00017 2.12543 A24 2.02906 0.00002 0.00004 0.00006 0.00009 2.02915 D1 1.00478 -0.00001 -0.00083 -0.00011 -0.00094 1.00384 D2 3.06929 0.00000 -0.00055 -0.00032 -0.00087 3.06842 D3 -1.08925 0.00000 -0.00074 -0.00019 -0.00093 -1.09018 D4 -2.14250 -0.00001 -0.00093 -0.00006 -0.00098 -2.14348 D5 -0.07799 0.00000 -0.00065 -0.00026 -0.00091 -0.07890 D6 2.04665 0.00000 -0.00084 -0.00013 -0.00097 2.04568 D7 -3.13909 0.00000 0.00005 0.00009 0.00014 -3.13895 D8 0.00584 0.00000 -0.00014 0.00027 0.00013 0.00597 D9 -0.00342 0.00000 -0.00006 0.00015 0.00009 -0.00333 D10 3.14151 0.00000 -0.00025 0.00032 0.00008 3.14159 D11 0.93316 0.00001 0.00094 0.00037 0.00131 0.93447 D12 2.97658 0.00001 0.00083 0.00042 0.00125 2.97783 D13 -1.18270 0.00003 0.00100 0.00054 0.00154 -1.18116 D14 -1.16696 0.00000 0.00079 0.00041 0.00121 -1.16575 D15 0.87647 -0.00001 0.00068 0.00046 0.00115 0.87762 D16 3.00037 0.00001 0.00085 0.00059 0.00144 3.00181 D17 3.06876 0.00000 0.00073 0.00052 0.00125 3.07001 D18 -1.17099 -0.00001 0.00062 0.00056 0.00118 -1.16981 D19 0.95290 0.00001 0.00079 0.00069 0.00148 0.95438 D20 1.01575 0.00000 0.00024 0.00016 0.00040 1.01615 D21 -2.10915 -0.00001 -0.00009 0.00017 0.00009 -2.10906 D22 -1.08908 0.00001 0.00039 0.00021 0.00059 -1.08849 D23 2.06920 0.00000 0.00006 0.00023 0.00028 2.06949 D24 3.13550 0.00000 0.00030 0.00025 0.00056 3.13605 D25 0.01060 -0.00001 -0.00002 0.00027 0.00025 0.01085 D26 -0.01105 -0.00002 -0.00024 -0.00010 -0.00034 -0.01139 D27 3.13120 0.00003 0.00048 0.00006 0.00054 3.13174 D28 -3.13527 -0.00003 -0.00058 -0.00008 -0.00066 -3.13593 D29 0.00699 0.00001 0.00014 0.00008 0.00022 0.00721 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003281 0.001800 NO RMS Displacement 0.001148 0.001200 YES Predicted change in Energy=-1.124145D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406408 -0.302296 -0.288004 2 6 0 0.367844 -1.062872 0.499880 3 1 0 0.770154 -2.035089 0.771655 4 1 0 0.128981 -0.534109 1.415087 5 6 0 -0.934223 -1.280743 -0.318567 6 1 0 -0.675144 -1.745905 -1.266425 7 1 0 -1.583038 -1.966297 0.215189 8 6 0 -1.660682 0.017089 -0.570117 9 1 0 1.756047 -0.791924 -1.181593 10 6 0 1.885542 0.879949 0.037316 11 1 0 2.623588 1.376783 -0.563298 12 1 0 1.560914 1.398602 0.920547 13 1 0 -1.097829 0.769830 -1.091951 14 6 0 -2.892856 0.269868 -0.182152 15 1 0 -3.483320 -0.456461 0.346062 16 1 0 -3.364592 1.214134 -0.377548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509255 0.000000 3 H 2.128443 1.086701 0.000000 4 H 2.141512 1.083629 1.754437 0.000000 5 C 2.537093 1.553287 2.159287 2.166430 0.000000 6 H 2.715543 2.161987 2.515210 3.050504 1.087167 7 H 3.458162 2.168678 2.419069 2.534152 1.084362 8 C 3.096552 2.534981 3.452644 2.729057 1.508439 9 H 1.077257 2.197241 2.516470 3.075151 2.867282 10 C 1.316474 2.508371 3.206367 2.642597 3.570198 11 H 2.092037 3.488645 4.105872 3.713298 4.447511 12 H 2.092253 2.767532 3.526713 2.455681 3.865229 13 H 2.840243 2.835651 3.850968 3.080675 2.197667 14 C 4.338461 3.587970 4.431728 3.511275 2.501849 15 H 4.933076 3.901648 4.556888 3.767966 2.760266 16 H 5.006997 4.459341 5.382773 4.298250 3.483474 6 7 8 9 10 6 H 0.000000 7 H 1.751577 0.000000 8 C 2.136417 2.134609 0.000000 9 H 2.613037 3.805212 3.564049 0.000000 10 C 3.892552 4.490412 3.699893 2.073081 0.000000 11 H 4.596433 5.429358 4.494862 2.416238 1.073450 12 H 4.435169 4.658810 3.809113 3.042281 1.074468 13 H 2.556957 3.070902 1.075051 3.254491 3.191844 14 C 3.187041 2.621820 1.316308 4.872225 4.822184 15 H 3.485488 2.430598 2.094192 5.467835 5.541299 16 H 4.096958 3.693294 2.091246 5.558030 5.277092 11 12 13 14 15 11 H 0.000000 12 H 1.825253 0.000000 13 H 3.807467 3.393290 0.000000 14 C 5.639299 4.725046 2.073601 0.000000 15 H 6.440655 5.405145 3.043393 1.074807 0.000000 16 H 5.993268 5.097028 2.417849 1.073478 1.824444 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 -1.696953 0.135441 -0.287200 2 6 0 -0.659655 0.916493 0.482100 3 1 0 -1.010176 1.936405 0.615648 4 1 0 -0.515414 0.483018 1.464722 5 6 0 0.702884 0.958251 -0.262509 6 1 0 0.536169 1.326148 -1.271860 7 1 0 1.362817 1.659582 0.235953 8 6 0 1.352444 -0.402067 -0.317267 9 1 0 -1.955537 0.539409 -1.251787 10 6 0 -2.275811 -0.969784 0.132925 11 1 0 -3.007406 -1.486233 -0.458973 12 1 0 -2.043483 -1.402186 1.088715 13 1 0 0.772724 -1.173916 -0.790457 14 6 0 2.537632 -0.683658 0.181432 15 1 0 3.142623 0.061043 0.665803 16 1 0 2.954436 -1.671324 0.125355 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0066958 1.9303551 1.6596735 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6648580673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692661222 A.U. after 8 cycles Convg = 0.3814D-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 -0.000002558 0.000002085 -0.000000363 2 6 -0.000003556 -0.000005979 -0.000004355 3 1 -0.000001160 -0.000005819 0.000000072 4 1 -0.000001012 0.000003792 -0.000002943 5 6 0.000013203 0.000004631 -0.000000373 6 1 0.000003536 -0.000002292 0.000000322 7 1 0.000002667 0.000003413 0.000003127 8 6 -0.000013763 -0.000009868 0.000012341 9 1 -0.000003610 -0.000000308 -0.000000907 10 6 0.000002528 -0.000003999 0.000006916 11 1 0.000000826 -0.000000596 -0.000000329 12 1 -0.000003507 0.000002488 -0.000003829 13 1 0.000007493 0.000014448 -0.000009154 14 6 -0.000000168 -0.000007193 -0.000000198 15 1 -0.000001001 0.000001301 0.000000727 16 1 0.000000083 0.000003896 -0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014448 RMS 0.000005318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018483 RMS 0.000003878 Search for a local minimum. Step number 22 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 17 18 19 20 21 22 DE= -1.07D-07 DEPred=-1.12D-07 R= 9.49D-01 Trust test= 9.49D-01 RLast= 4.80D-03 DXMaxT set to 1.01D+00 ITU= 0 0 1 1 1 1 1 1 1 -1 1 0 0 -1 -1 0 1 -1 -1 1 ITU= 1 0 Eigenvalues --- 0.00216 0.00297 0.00370 0.01693 0.02626 Eigenvalues --- 0.03188 0.03315 0.03703 0.04319 0.04784 Eigenvalues --- 0.05208 0.05439 0.05606 0.09224 0.09259 Eigenvalues --- 0.12636 0.13029 0.14844 0.15597 0.15968 Eigenvalues --- 0.16001 0.16033 0.16163 0.20405 0.21579 Eigenvalues --- 0.21986 0.24206 0.29097 0.31181 0.31943 Eigenvalues --- 0.35025 0.35174 0.35267 0.35585 0.36368 Eigenvalues --- 0.36600 0.36825 0.37044 0.37597 0.57643 Eigenvalues --- 0.62882 0.75439 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.18392898D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.78093 0.14784 0.06871 0.00256 -0.00005 Iteration 1 RMS(Cart)= 0.00015650 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 2.85208 -0.00001 -0.00002 0.00001 -0.00001 2.85207 R2 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R3 2.48778 0.00000 0.00000 0.00000 0.00000 2.48778 R4 2.05357 0.00000 0.00001 0.00001 0.00001 2.05358 R5 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R6 2.93529 -0.00001 -0.00002 -0.00003 -0.00004 2.93524 R7 2.05445 0.00000 0.00001 0.00000 0.00000 2.05445 R8 2.04915 0.00000 0.00000 -0.00001 0.00000 2.04914 R9 2.85054 0.00001 -0.00001 0.00002 0.00002 2.85055 R10 2.03155 0.00002 -0.00003 0.00006 0.00002 2.03158 R11 2.48746 0.00000 0.00000 0.00000 0.00000 2.48746 R12 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R13 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R14 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R15 2.02858 0.00000 0.00000 0.00001 0.00001 2.02858 A1 2.01233 0.00000 -0.00001 0.00000 -0.00001 2.01232 A2 2.18218 0.00000 -0.00001 0.00001 0.00000 2.18218 A3 2.08866 0.00000 0.00002 -0.00001 0.00001 2.08867 A4 1.90356 0.00000 0.00002 0.00000 0.00003 1.90359 A5 1.92483 0.00000 -0.00001 0.00000 -0.00002 1.92481 A6 1.95245 0.00000 -0.00001 0.00000 -0.00001 1.95244 A7 1.88277 0.00000 0.00003 -0.00001 0.00003 1.88279 A8 1.89297 0.00000 -0.00003 0.00001 -0.00001 1.89295 A9 1.90571 0.00000 -0.00001 -0.00001 -0.00001 1.90569 A10 1.89615 -0.00001 -0.00002 0.00001 -0.00001 1.89614 A11 1.90803 -0.00001 -0.00002 -0.00003 -0.00005 1.90798 A12 1.95077 0.00001 0.00003 0.00001 0.00003 1.95080 A13 1.87679 0.00000 0.00000 0.00001 0.00001 1.87680 A14 1.91506 0.00000 0.00003 0.00001 0.00004 1.91510 A15 1.91546 0.00000 -0.00002 0.00000 -0.00003 1.91543 A16 2.01665 0.00000 0.00000 0.00001 0.00001 2.01667 A17 2.17352 0.00000 0.00000 0.00000 0.00000 2.17352 A18 2.09290 0.00000 0.00000 -0.00001 -0.00001 2.09288 A19 2.12659 0.00000 0.00000 -0.00001 -0.00001 2.12658 A20 2.12546 0.00000 -0.00001 0.00001 0.00001 2.12547 A21 2.03113 0.00000 0.00000 0.00000 0.00000 2.03113 A22 2.12861 0.00000 -0.00001 0.00002 0.00002 2.12862 A23 2.12543 0.00000 0.00002 -0.00003 -0.00002 2.12541 A24 2.02915 0.00000 -0.00001 0.00001 0.00000 2.02915 D1 1.00384 0.00000 0.00004 -0.00007 -0.00003 1.00382 D2 3.06842 0.00000 0.00009 -0.00008 0.00001 3.06843 D3 -1.09018 0.00000 0.00007 -0.00009 -0.00003 -1.09021 D4 -2.14348 0.00000 0.00003 -0.00006 -0.00003 -2.14351 D5 -0.07890 0.00000 0.00008 -0.00007 0.00001 -0.07890 D6 2.04568 0.00000 0.00005 -0.00008 -0.00003 2.04565 D7 -3.13895 0.00000 -0.00002 0.00001 -0.00001 -3.13896 D8 0.00597 0.00000 -0.00006 -0.00006 -0.00012 0.00585 D9 -0.00333 0.00000 -0.00003 0.00002 -0.00001 -0.00334 D10 3.14159 0.00000 -0.00007 -0.00005 -0.00012 3.14147 D11 0.93447 0.00000 -0.00006 -0.00007 -0.00013 0.93434 D12 2.97783 0.00000 -0.00008 -0.00007 -0.00015 2.97768 D13 -1.18116 0.00000 -0.00011 -0.00009 -0.00020 -1.18136 D14 -1.16575 0.00000 -0.00007 -0.00008 -0.00015 -1.16590 D15 0.87762 0.00000 -0.00009 -0.00008 -0.00017 0.87744 D16 3.00181 0.00000 -0.00012 -0.00010 -0.00022 3.00159 D17 3.07001 0.00000 -0.00009 -0.00007 -0.00017 3.06984 D18 -1.16981 0.00000 -0.00011 -0.00008 -0.00019 -1.16999 D19 0.95438 0.00000 -0.00014 -0.00009 -0.00023 0.95415 D20 1.01615 0.00000 -0.00007 -0.00001 -0.00007 1.01608 D21 -2.10906 0.00000 -0.00007 -0.00002 -0.00009 -2.10916 D22 -1.08849 0.00000 -0.00008 -0.00003 -0.00011 -1.08860 D23 2.06949 0.00000 -0.00009 -0.00004 -0.00013 2.06936 D24 3.13605 0.00000 -0.00009 -0.00004 -0.00013 3.13593 D25 0.01085 0.00000 -0.00010 -0.00005 -0.00015 0.01069 D26 -0.01139 0.00000 0.00001 0.00001 0.00002 -0.01137 D27 3.13174 0.00000 -0.00001 0.00001 0.00000 3.13175 D28 -3.13593 0.00000 0.00000 0.00000 0.00000 -3.13593 D29 0.00721 0.00000 -0.00002 0.00000 -0.00002 0.00719 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000438 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-3.474151D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 -DE/DX = 0.0 ! ! R2 R(1,9) 1.0773 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3165 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0867 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0836 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5533 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0872 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0844 -DE/DX = 0.0 ! ! R9 R(5,8) 1.5084 -DE/DX = 0.0 ! ! R10 R(8,13) 1.0751 -DE/DX = 0.0 ! ! R11 R(8,14) 1.3163 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0734 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0745 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,9) 115.2978 -DE/DX = 0.0 ! ! A2 A(2,1,10) 125.0298 -DE/DX = 0.0 ! ! A3 A(9,1,10) 119.6715 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.0658 -DE/DX = 0.0 ! ! A5 A(1,2,4) 110.2844 -DE/DX = 0.0 ! ! A6 A(1,2,5) 111.867 -DE/DX = 0.0 ! ! A7 A(3,2,4) 107.8745 -DE/DX = 0.0 ! ! A8 A(3,2,5) 108.459 -DE/DX = 0.0 ! ! A9 A(4,2,5) 109.1889 -DE/DX = 0.0 ! ! A10 A(2,5,6) 108.6415 -DE/DX = 0.0 ! ! A11 A(2,5,7) 109.3223 -DE/DX = 0.0 ! ! A12 A(2,5,8) 111.7708 -DE/DX = 0.0 ! ! A13 A(6,5,7) 107.532 -DE/DX = 0.0 ! ! A14 A(6,5,8) 109.7248 -DE/DX = 0.0 ! ! A15 A(7,5,8) 109.7476 -DE/DX = 0.0 ! ! A16 A(5,8,13) 115.5458 -DE/DX = 0.0 ! ! A17 A(5,8,14) 124.5335 -DE/DX = 0.0 ! ! A18 A(13,8,14) 119.9141 -DE/DX = 0.0 ! ! A19 A(1,10,11) 121.8445 -DE/DX = 0.0 ! ! A20 A(1,10,12) 121.7801 -DE/DX = 0.0 ! ! A21 A(11,10,12) 116.3751 -DE/DX = 0.0 ! ! A22 A(8,14,15) 121.9601 -DE/DX = 0.0 ! ! A23 A(8,14,16) 121.7781 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2617 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 57.5161 -DE/DX = 0.0 ! ! D2 D(9,1,2,4) 175.8076 -DE/DX = 0.0 ! ! D3 D(9,1,2,5) -62.4627 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -122.8124 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -4.5209 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 117.2088 -DE/DX = 0.0 ! ! D7 D(2,1,10,11) -179.8487 -DE/DX = 0.0 ! ! D8 D(2,1,10,12) 0.3418 -DE/DX = 0.0 ! ! D9 D(9,1,10,11) -0.1906 -DE/DX = 0.0 ! ! D10 D(9,1,10,12) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 53.5409 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 170.6172 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) -67.6756 -DE/DX = 0.0 ! ! D14 D(3,2,5,6) -66.7926 -DE/DX = 0.0 ! ! D15 D(3,2,5,7) 50.2837 -DE/DX = 0.0 ! ! D16 D(3,2,5,8) 171.9909 -DE/DX = 0.0 ! ! D17 D(4,2,5,6) 175.8986 -DE/DX = 0.0 ! ! D18 D(4,2,5,7) -67.0251 -DE/DX = 0.0 ! ! D19 D(4,2,5,8) 54.6821 -DE/DX = 0.0 ! ! D20 D(2,5,8,13) 58.2209 -DE/DX = 0.0 ! ! D21 D(2,5,8,14) -120.8403 -DE/DX = 0.0 ! ! D22 D(6,5,8,13) -62.3659 -DE/DX = 0.0 ! ! D23 D(6,5,8,14) 118.5729 -DE/DX = 0.0 ! ! D24 D(7,5,8,13) 179.6826 -DE/DX = 0.0 ! ! D25 D(7,5,8,14) 0.6215 -DE/DX = 0.0 ! ! D26 D(5,8,14,15) -0.6527 -DE/DX = 0.0 ! ! D27 D(5,8,14,16) 179.4356 -DE/DX = 0.0 ! ! D28 D(13,8,14,15) -179.6754 -DE/DX = 0.0 ! ! D29 D(13,8,14,16) 0.4129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406408 -0.302296 -0.288004 2 6 0 0.367844 -1.062872 0.499880 3 1 0 0.770154 -2.035089 0.771655 4 1 0 0.128981 -0.534109 1.415087 5 6 0 -0.934223 -1.280743 -0.318567 6 1 0 -0.675144 -1.745905 -1.266425 7 1 0 -1.583038 -1.966297 0.215189 8 6 0 -1.660682 0.017089 -0.570117 9 1 0 1.756047 -0.791924 -1.181593 10 6 0 1.885542 0.879949 0.037316 11 1 0 2.623588 1.376783 -0.563298 12 1 0 1.560914 1.398602 0.920547 13 1 0 -1.097829 0.769830 -1.091951 14 6 0 -2.892856 0.269868 -0.182152 15 1 0 -3.483320 -0.456461 0.346062 16 1 0 -3.364592 1.214134 -0.377548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509255 0.000000 3 H 2.128443 1.086701 0.000000 4 H 2.141512 1.083629 1.754437 0.000000 5 C 2.537093 1.553287 2.159287 2.166430 0.000000 6 H 2.715543 2.161987 2.515210 3.050504 1.087167 7 H 3.458162 2.168678 2.419069 2.534152 1.084362 8 C 3.096552 2.534981 3.452644 2.729057 1.508439 9 H 1.077257 2.197241 2.516470 3.075151 2.867282 10 C 1.316474 2.508371 3.206367 2.642597 3.570198 11 H 2.092037 3.488645 4.105872 3.713298 4.447511 12 H 2.092253 2.767532 3.526713 2.455681 3.865229 13 H 2.840243 2.835651 3.850968 3.080675 2.197667 14 C 4.338461 3.587970 4.431728 3.511275 2.501849 15 H 4.933076 3.901648 4.556888 3.767966 2.760266 16 H 5.006997 4.459341 5.382773 4.298250 3.483474 6 7 8 9 10 6 H 0.000000 7 H 1.751577 0.000000 8 C 2.136417 2.134609 0.000000 9 H 2.613037 3.805212 3.564049 0.000000 10 C 3.892552 4.490412 3.699893 2.073081 0.000000 11 H 4.596433 5.429358 4.494862 2.416238 1.073450 12 H 4.435169 4.658810 3.809113 3.042281 1.074468 13 H 2.556957 3.070902 1.075051 3.254491 3.191844 14 C 3.187041 2.621820 1.316308 4.872225 4.822184 15 H 3.485488 2.430598 2.094192 5.467835 5.541299 16 H 4.096958 3.693294 2.091246 5.558030 5.277092 11 12 13 14 15 11 H 0.000000 12 H 1.825253 0.000000 13 H 3.807467 3.393290 0.000000 14 C 5.639299 4.725046 2.073601 0.000000 15 H 6.440655 5.405145 3.043393 1.074807 0.000000 16 H 5.993268 5.097028 2.417849 1.073478 1.824444 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 -1.696953 0.135441 -0.287200 2 6 0 -0.659655 0.916493 0.482100 3 1 0 -1.010176 1.936405 0.615648 4 1 0 -0.515414 0.483018 1.464722 5 6 0 0.702884 0.958251 -0.262509 6 1 0 0.536169 1.326148 -1.271860 7 1 0 1.362817 1.659582 0.235953 8 6 0 1.352444 -0.402067 -0.317267 9 1 0 -1.955537 0.539409 -1.251787 10 6 0 -2.275811 -0.969784 0.132925 11 1 0 -3.007406 -1.486233 -0.458973 12 1 0 -2.043483 -1.402186 1.088715 13 1 0 0.772724 -1.173916 -0.790457 14 6 0 2.537632 -0.683658 0.181432 15 1 0 3.142623 0.061043 0.665803 16 1 0 2.954436 -1.671324 0.125355 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0066958 1.9303551 1.6596735 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16831 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09975 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65285 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54805 -0.52245 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35810 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38940 0.43551 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86675 0.87432 0.94277 Alpha virt. eigenvalues -- 0.95008 0.96970 1.01303 1.02701 1.04078 Alpha virt. eigenvalues -- 1.08678 1.10365 1.11574 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19478 1.29575 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38376 1.40008 1.40322 1.43619 Alpha virt. eigenvalues -- 1.44692 1.53734 1.59662 1.63881 1.66023 Alpha virt. eigenvalues -- 1.73925 1.77060 2.01320 2.08161 2.33002 Alpha virt. eigenvalues -- 2.48420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.288889 0.270168 -0.048695 -0.048851 -0.091465 -0.001453 2 C 0.270168 5.455909 0.386847 0.388729 0.248881 -0.048714 3 H -0.048695 0.386847 0.503831 -0.021923 -0.044832 -0.000458 4 H -0.048851 0.388729 -0.021923 0.489417 -0.041340 0.003157 5 C -0.091465 0.248881 -0.044832 -0.041340 5.462593 0.383743 6 H -0.001453 -0.048714 -0.000458 0.003157 0.383743 0.514266 7 H 0.003524 -0.037502 -0.002191 -0.000745 0.393965 -0.023285 8 C -0.000173 -0.090473 0.004085 -0.000313 0.265656 -0.048376 9 H 0.397756 -0.040629 -0.000654 0.002209 0.000038 0.001978 10 C 0.541975 -0.078898 0.001060 0.001849 0.000614 0.000180 11 H -0.051578 0.002579 -0.000063 0.000054 -0.000071 0.000000 12 H -0.054379 -0.001786 0.000055 0.002247 0.000001 0.000006 13 H 0.004261 -0.001727 0.000020 0.000339 -0.039533 -0.000048 14 C 0.000198 0.000540 -0.000026 0.000863 -0.080362 0.000665 15 H -0.000001 0.000012 -0.000001 0.000046 -0.001840 0.000083 16 H 0.000001 -0.000070 0.000001 -0.000011 0.002671 -0.000066 7 8 9 10 11 12 1 C 0.003524 -0.000173 0.397756 0.541975 -0.051578 -0.054379 2 C -0.037502 -0.090473 -0.040629 -0.078898 0.002579 -0.001786 3 H -0.002191 0.004085 -0.000654 0.001060 -0.000063 0.000055 4 H -0.000745 -0.000313 0.002209 0.001849 0.000054 0.002247 5 C 0.393965 0.265656 0.000038 0.000614 -0.000071 0.000001 6 H -0.023285 -0.048376 0.001978 0.000180 0.000000 0.000006 7 H 0.491661 -0.050603 -0.000037 -0.000048 0.000001 0.000000 8 C -0.050603 5.290722 0.000154 0.000109 0.000002 0.000066 9 H -0.000037 0.000154 0.460405 -0.041059 -0.002096 0.002299 10 C -0.000048 0.000109 -0.041059 5.195650 0.395994 0.399408 11 H 0.000001 0.000002 -0.002096 0.395994 0.466344 -0.021369 12 H 0.000000 0.000066 0.002299 0.399408 -0.021369 0.464954 13 H 0.002172 0.394988 0.000078 0.001674 0.000035 0.000050 14 C 0.001973 0.544569 0.000000 0.000054 0.000000 0.000004 15 H 0.002396 -0.054822 0.000000 0.000000 0.000000 0.000000 16 H 0.000058 -0.051771 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.004261 0.000198 -0.000001 0.000001 2 C -0.001727 0.000540 0.000012 -0.000070 3 H 0.000020 -0.000026 -0.000001 0.000001 4 H 0.000339 0.000863 0.000046 -0.000011 5 C -0.039533 -0.080362 -0.001840 0.002671 6 H -0.000048 0.000665 0.000083 -0.000066 7 H 0.002172 0.001973 0.002396 0.000058 8 C 0.394988 0.544569 -0.054822 -0.051771 9 H 0.000078 0.000000 0.000000 0.000000 10 C 0.001674 0.000054 0.000000 0.000000 11 H 0.000035 0.000000 0.000000 0.000000 12 H 0.000050 0.000004 0.000000 0.000000 13 H 0.441866 -0.038967 0.002189 -0.001940 14 C -0.038967 5.195728 0.399799 0.396778 15 H 0.002189 0.399799 0.472551 -0.021972 16 H -0.001940 0.396778 -0.021972 0.467841 Mulliken atomic charges: 1 1 C -0.210178 2 C -0.453866 3 H 0.222944 4 H 0.224273 5 C -0.458718 6 H 0.218321 7 H 0.218663 8 C -0.203820 9 H 0.219558 10 C -0.418562 11 H 0.210168 12 H 0.208445 13 H 0.234544 14 C -0.421817 15 H 0.201562 16 H 0.208481 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009380 2 C -0.006648 5 C -0.021734 8 C 0.030724 10 C 0.000051 14 C -0.011774 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0067 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1589 Y= 0.2969 Z= -0.0516 Tot= 0.3407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0496 YY= -37.4382 ZZ= -39.2178 XY= 0.8900 XZ= 2.1011 YZ= -0.1630 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1478 YY= 1.4637 ZZ= -0.3160 XY= 0.8900 XZ= 2.1011 YZ= -0.1630 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7482 YYY= -0.4732 ZZZ= -0.0851 XYY= 0.1305 XXY= -4.9269 XXZ= 1.0547 XZZ= -4.0057 YZZ= 0.8148 YYZ= 0.1320 XYZ= 1.8093 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7819 YYYY= -212.9186 ZZZZ= -90.0091 XXXY= 11.2197 XXXZ= 30.2863 YYYX= -2.8066 YYYZ= 1.4235 ZZZX= 2.5789 ZZZY= -2.9694 XXYY= -148.5204 XXZZ= -145.8580 YYZZ= -50.9643 XXYZ= 1.2998 YYXZ= -0.0216 ZZXY= 3.3542 N-N= 2.176648580673D+02 E-N=-9.735464970018D+02 KE= 2.312810191299D+02 1|1|UNPC-CHWS-LAP10|FOpt|RHF|3-21G|C6H10|CG507|14-Feb-2011|0||# opt hf /3-21g geom=connectivity||cis 3 opt||0,1|C,1.4064076054,-0.3022956939, -0.2880041313|C,0.3678441247,-1.0628723082,0.4998796973|H,0.7701537718 ,-2.0350887344,0.771654908|H,0.128981364,-0.5341089045,1.415087104|C,- 0.9342225714,-1.2807427444,-0.3185669345|H,-0.6751441693,-1.7459048568 ,-1.2664245363|H,-1.5830375418,-1.9662973993,0.2151892431|C,-1.6606824 944,0.0170891508,-0.5701169057|H,1.756046546,-0.7919238591,-1.18159256 91|C,1.8855420255,0.879948629,0.0373162597|H,2.6235877881,1.3767831903 ,-0.5632983491|H,1.5609142461,1.3986016979,0.9205473742|H,-1.097828529 3,0.7698303586,-1.0919506258|C,-2.8928564127,0.2698676189,-0.182152120 7|H,-3.4833197684,-0.4564609179,0.346061634|H,-3.3645923944,1.21413432 3,-0.3775481776||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6926612|RM SD=3.814e-009|RMSF=5.318e-006|Dipole=0.0708213,-0.1137533,-0.0027856|Q uadrupole=-0.7056276,1.1559492,-0.4503216,0.3532471,-1.6490505,-0.1180 928|PG=C01 [X(C6H10)]||@ Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 0 days 0 hours 3 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 14 15:52:36 2011.