Entering Link 1 = C:\G09W\l1.exe PID= 1356. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 13-Dec-2009 ****************************************** %chk=C:\Documents and Settings\jdp07\Desktop\chairopttominimum.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; ------------- optitominimum ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.50791 -0.00501 -0.28026 H -1.93398 0.13252 -1.25927 C -0.73326 1.1655 0.27087 C -1.63123 -1.16513 0.32878 H -0.70883 1.12613 1.35395 H -1.2123 2.09587 -0.01597 H -1.20558 -1.3422 1.29827 H -2.15536 -1.98813 -0.11848 C 1.50791 -0.00315 0.28026 H 1.93379 0.13493 1.25927 C 1.63268 -1.16313 -0.32875 C 0.73182 1.16639 -0.27091 H 1.20726 -1.34074 -1.29825 H 2.15781 -1.98546 0.11853 H 0.70744 1.12696 -1.35398 H 1.20971 2.09736 0.01591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0765 estimate D2E/DX2 ! ! R2 R(1,3) 1.508 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(3,5) 1.0841 estimate D2E/DX2 ! ! R5 R(3,6) 1.0851 estimate D2E/DX2 ! ! R6 R(3,12) 1.562 estimate D2E/DX2 ! ! R7 R(4,7) 1.0735 estimate D2E/DX2 ! ! R8 R(4,8) 1.0733 estimate D2E/DX2 ! ! R9 R(9,10) 1.0765 estimate D2E/DX2 ! ! R10 R(9,11) 1.3161 estimate D2E/DX2 ! ! R11 R(9,12) 1.508 estimate D2E/DX2 ! ! R12 R(11,13) 1.0735 estimate D2E/DX2 ! ! R13 R(11,14) 1.0733 estimate D2E/DX2 ! ! R14 R(12,15) 1.0841 estimate D2E/DX2 ! ! R15 R(12,16) 1.0851 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.8826 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.7606 estimate D2E/DX2 ! ! A3 A(3,1,4) 124.2812 estimate D2E/DX2 ! ! A4 A(1,3,5) 110.3979 estimate D2E/DX2 ! ! A5 A(1,3,6) 110.0083 estimate D2E/DX2 ! ! A6 A(1,3,12) 110.824 estimate D2E/DX2 ! ! A7 A(5,3,6) 107.7702 estimate D2E/DX2 ! ! A8 A(5,3,12) 108.9903 estimate D2E/DX2 ! ! A9 A(6,3,12) 108.778 estimate D2E/DX2 ! ! A10 A(1,4,7) 121.7468 estimate D2E/DX2 ! ! A11 A(1,4,8) 121.9263 estimate D2E/DX2 ! ! A12 A(7,4,8) 116.3252 estimate D2E/DX2 ! ! A13 A(10,9,11) 119.7608 estimate D2E/DX2 ! ! A14 A(10,9,12) 115.8826 estimate D2E/DX2 ! ! A15 A(11,9,12) 124.2811 estimate D2E/DX2 ! ! A16 A(9,11,13) 121.7468 estimate D2E/DX2 ! ! A17 A(9,11,14) 121.9263 estimate D2E/DX2 ! ! A18 A(13,11,14) 116.3252 estimate D2E/DX2 ! ! A19 A(3,12,9) 110.824 estimate D2E/DX2 ! ! A20 A(3,12,15) 108.9904 estimate D2E/DX2 ! ! A21 A(3,12,16) 108.7775 estimate D2E/DX2 ! ! A22 A(9,12,15) 110.3979 estimate D2E/DX2 ! ! A23 A(9,12,16) 110.0084 estimate D2E/DX2 ! ! A24 A(15,12,16) 107.7702 estimate D2E/DX2 ! ! D1 D(2,1,3,5) 155.9373 estimate D2E/DX2 ! ! D2 D(2,1,3,6) 37.1252 estimate D2E/DX2 ! ! D3 D(2,1,3,12) -83.2072 estimate D2E/DX2 ! ! D4 D(4,1,3,5) -27.2427 estimate D2E/DX2 ! ! D5 D(4,1,3,6) -146.0547 estimate D2E/DX2 ! ! D6 D(4,1,3,12) 93.6128 estimate D2E/DX2 ! ! D7 D(2,1,4,7) 179.0072 estimate D2E/DX2 ! ! D8 D(2,1,4,8) -0.5007 estimate D2E/DX2 ! ! D9 D(3,1,4,7) 2.303 estimate D2E/DX2 ! ! D10 D(3,1,4,8) -177.205 estimate D2E/DX2 ! ! D11 D(1,3,12,9) -67.7757 estimate D2E/DX2 ! ! D12 D(1,3,12,15) 53.9096 estimate D2E/DX2 ! ! D13 D(1,3,12,16) 171.1624 estimate D2E/DX2 ! ! D14 D(5,3,12,9) 53.9094 estimate D2E/DX2 ! ! D15 D(5,3,12,15) 175.5947 estimate D2E/DX2 ! ! D16 D(5,3,12,16) -67.1525 estimate D2E/DX2 ! ! D17 D(6,3,12,9) 171.1623 estimate D2E/DX2 ! ! D18 D(6,3,12,15) -67.1524 estimate D2E/DX2 ! ! D19 D(6,3,12,16) 50.1004 estimate D2E/DX2 ! ! D20 D(10,9,11,13) 179.0071 estimate D2E/DX2 ! ! D21 D(10,9,11,14) -0.5006 estimate D2E/DX2 ! ! D22 D(12,9,11,13) 2.3028 estimate D2E/DX2 ! ! D23 D(12,9,11,14) -177.2049 estimate D2E/DX2 ! ! D24 D(10,9,12,3) -83.2061 estimate D2E/DX2 ! ! D25 D(10,9,12,15) 155.9382 estimate D2E/DX2 ! ! D26 D(10,9,12,16) 37.126 estimate D2E/DX2 ! ! D27 D(11,9,12,3) 93.6141 estimate D2E/DX2 ! ! D28 D(11,9,12,15) -27.2416 estimate D2E/DX2 ! ! D29 D(11,9,12,16) -146.0539 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 -1.507908 -0.005011 -0.280257 2 1 0 -1.933981 0.132518 -1.259265 3 6 0 -0.733261 1.165500 0.270874 4 6 0 -1.631234 -1.165134 0.328779 5 1 0 -0.708833 1.126133 1.353952 6 1 0 -1.212297 2.095871 -0.015966 7 1 0 -1.205582 -1.342199 1.298274 8 1 0 -2.155357 -1.988126 -0.118479 9 6 0 1.507907 -0.003148 0.280261 10 1 0 1.933794 0.134929 1.259272 11 6 0 1.632678 -1.163130 -0.328752 12 6 0 0.731821 1.166392 -0.270906 13 1 0 1.207258 -1.340741 -1.298249 14 1 0 2.157811 -1.985464 0.118530 15 1 0 0.707443 1.126964 -1.353982 16 1 0 1.209706 2.097361 0.015909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076526 0.000000 3 C 1.507952 2.202296 0.000000 4 C 1.316062 2.073027 2.498312 0.000000 5 H 2.142113 3.052403 1.084068 2.674268 0.000000 6 H 2.137976 2.433388 1.085054 3.305830 1.752297 7 H 2.090749 3.040783 2.750853 1.073523 2.518437 8 H 2.092393 2.418167 3.481280 1.073341 3.736187 9 C 3.067462 3.772948 2.527580 3.347652 2.709617 10 H 3.772936 4.615487 3.025259 3.907097 2.823991 11 C 3.347667 3.907124 3.373386 3.329485 3.681697 12 C 2.527580 3.025268 1.562047 3.373376 2.171927 13 H 3.192587 3.469783 3.536807 3.276445 4.097687 14 H 4.185537 4.809047 4.279028 3.882526 4.407488 15 H 2.709619 2.824007 2.171928 3.681685 3.055936 16 H 3.448639 3.920388 2.169906 4.337361 2.532673 6 7 8 9 10 6 H 0.000000 7 H 3.680706 0.000000 8 H 4.192720 1.823865 0.000000 9 C 3.448643 3.192559 4.185527 0.000000 10 H 3.920384 3.469742 4.809024 1.076526 0.000000 11 C 4.337373 3.276431 3.882530 1.316063 2.073029 12 C 2.169913 3.536790 4.279020 1.507952 2.202294 13 H 4.394178 3.544535 3.621898 2.090751 3.040784 14 H 5.294621 3.621878 4.319676 2.092393 2.418169 15 H 2.532680 4.097669 4.407480 2.142112 3.052403 16 H 2.422213 4.394161 5.294612 2.137977 2.433392 11 12 13 14 15 11 C 0.000000 12 C 2.498312 0.000000 13 H 1.073523 2.750853 0.000000 14 H 1.073340 3.481279 1.823864 0.000000 15 H 2.674264 1.084068 2.518430 3.736183 0.000000 16 H 3.305828 1.085053 3.680701 4.192719 1.752296 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 -1.494000 -0.004740 -0.346849 2 1 0 -1.876156 0.133062 -1.343782 3 6 0 -0.743841 1.165291 0.238138 4 6 0 -1.644919 -1.164795 0.256073 5 1 0 -0.767490 1.125895 1.321233 6 1 0 -1.209119 2.095958 -0.069625 7 1 0 -1.262785 -1.342133 1.243482 8 1 0 -2.149194 -1.987461 -0.214020 9 6 0 1.493993 -0.004726 0.346853 10 1 0 1.876132 0.133078 1.343792 11 6 0 1.644941 -1.164776 -0.256075 12 6 0 0.743825 1.165295 -0.238140 13 1 0 1.262823 -1.342115 -1.243490 14 1 0 2.149222 -1.987437 0.214021 15 1 0 0.767476 1.125896 -1.321233 16 1 0 1.209089 2.095968 0.069622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8415959 2.9427037 2.0734627 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 223.7498940519 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.688627213 A.U. after 11 cycles Convg = 0.4105D-08 -V/T = 2.0017 ********************************************************************** 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 -- -11.16703 -11.16696 -11.16564 -11.16548 -11.15304 Alpha occ. eigenvalues -- -11.15283 -1.09839 -1.04284 -0.97382 -0.86570 Alpha occ. eigenvalues -- -0.75492 -0.74984 -0.65470 -0.63510 -0.60126 Alpha occ. eigenvalues -- -0.57742 -0.55813 -0.51426 -0.51110 -0.46702 Alpha occ. eigenvalues -- -0.46497 -0.35881 -0.35195 Alpha virt. eigenvalues -- 0.19019 0.19127 0.29228 0.29394 0.30728 Alpha virt. eigenvalues -- 0.33071 0.33306 0.35526 0.36623 0.37858 Alpha virt. eigenvalues -- 0.38608 0.38663 0.44107 0.50758 0.52564 Alpha virt. eigenvalues -- 0.59110 0.60531 0.86134 0.87026 0.92864 Alpha virt. eigenvalues -- 0.92970 0.96403 1.02425 1.04655 1.05247 Alpha virt. eigenvalues -- 1.07324 1.09076 1.11998 1.12747 1.18583 Alpha virt. eigenvalues -- 1.20309 1.20397 1.29584 1.31039 1.34834 Alpha virt. eigenvalues -- 1.34872 1.37085 1.39650 1.40515 1.44806 Alpha virt. eigenvalues -- 1.45501 1.53868 1.58276 1.62561 1.67352 Alpha virt. eigenvalues -- 1.74708 1.78926 1.97675 2.13523 2.35535 Alpha virt. eigenvalues -- 2.51305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.291643 0.401252 0.278393 0.539559 -0.047787 -0.044510 2 H 0.401252 0.461070 -0.039305 -0.042073 0.002138 -0.001742 3 C 0.278393 -0.039305 5.452582 -0.085436 0.391627 0.387507 4 C 0.539559 -0.042073 -0.085436 5.188797 0.000770 0.002435 5 H -0.047787 0.002138 0.391627 0.000770 0.496679 -0.023619 6 H -0.044510 -0.001742 0.387507 0.002435 -0.023619 0.503326 7 H -0.053659 0.002303 -0.002206 0.399498 0.001963 0.000043 8 H -0.051132 -0.002177 0.002567 0.395757 0.000030 -0.000055 9 C -0.006552 0.000073 -0.093868 -0.000866 -0.001961 0.003881 10 H 0.000073 0.000003 0.000828 -0.000021 0.000991 -0.000043 11 C -0.000865 -0.000021 -0.000054 -0.000522 0.000319 -0.000041 12 C -0.093868 0.000828 0.242558 -0.000054 -0.042044 -0.041840 13 H 0.000873 0.000053 -0.000050 0.000644 0.000021 0.000001 14 H 0.000030 0.000000 -0.000062 0.000160 -0.000001 0.000001 15 H -0.001961 0.000990 -0.042043 0.000319 0.002865 -0.000795 16 H 0.003881 -0.000043 -0.041841 -0.000041 -0.000795 -0.001487 7 8 9 10 11 12 1 C -0.053659 -0.051132 -0.006552 0.000073 -0.000865 -0.093868 2 H 0.002303 -0.002177 0.000073 0.000003 -0.000021 0.000828 3 C -0.002206 0.002567 -0.093868 0.000828 -0.000054 0.242558 4 C 0.399498 0.395757 -0.000866 -0.000021 -0.000522 -0.000054 5 H 0.001963 0.000030 -0.001961 0.000991 0.000319 -0.042044 6 H 0.000043 -0.000055 0.003881 -0.000043 -0.000041 -0.041840 7 H 0.465063 -0.021779 0.000873 0.000053 0.000644 -0.000050 8 H -0.021779 0.470744 0.000030 0.000000 0.000160 -0.000062 9 C 0.000873 0.000030 5.291642 0.401252 0.539559 0.278394 10 H 0.000053 0.000000 0.401252 0.461069 -0.042073 -0.039306 11 C 0.000644 0.000160 0.539559 -0.042073 5.188796 -0.085436 12 C -0.000050 -0.000062 0.278394 -0.039306 -0.085436 5.452581 13 H 0.000024 0.000013 -0.053659 0.002303 0.399498 -0.002206 14 H 0.000013 -0.000001 -0.051132 -0.002177 0.395757 0.002567 15 H 0.000021 -0.000001 -0.047787 0.002138 0.000770 0.391627 16 H 0.000001 0.000001 -0.044510 -0.001742 0.002435 0.387507 13 14 15 16 1 C 0.000873 0.000030 -0.001961 0.003881 2 H 0.000053 0.000000 0.000990 -0.000043 3 C -0.000050 -0.000062 -0.042043 -0.041841 4 C 0.000644 0.000160 0.000319 -0.000041 5 H 0.000021 -0.000001 0.002865 -0.000795 6 H 0.000001 0.000001 -0.000795 -0.001487 7 H 0.000024 0.000013 0.000021 0.000001 8 H 0.000013 -0.000001 -0.000001 0.000001 9 C -0.053659 -0.051132 -0.047787 -0.044510 10 H 0.002303 -0.002177 0.002138 -0.001742 11 C 0.399498 0.395757 0.000770 0.002435 12 C -0.002206 0.002567 0.391627 0.387507 13 H 0.465063 -0.021779 0.001963 0.000043 14 H -0.021779 0.470744 0.000030 -0.000055 15 H 0.001963 0.000030 0.496678 -0.023619 16 H 0.000043 -0.000055 -0.023619 0.503326 Mulliken atomic charges: 1 1 C -0.215371 2 H 0.216650 3 C -0.451196 4 C -0.398925 5 H 0.218804 6 H 0.216938 7 H 0.207195 8 H 0.205905 9 C -0.215370 10 H 0.216650 11 C -0.398925 12 C -0.451196 13 H 0.207195 14 H 0.205905 15 H 0.218804 16 H 0.216939 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001280 3 C -0.015455 4 C 0.014174 9 C 0.001280 11 C 0.014175 12 C -0.015454 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 651.1241 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2579 Z= 0.0000 Tot= 0.2579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2589 YY= -36.9619 ZZ= -37.1504 XY= -0.0001 XZ= 2.1021 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4685 YY= 1.8285 ZZ= 1.6400 XY= -0.0001 XZ= 2.1021 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -1.7603 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.6044 XXZ= -0.0001 XZZ= 0.0001 YZZ= -0.4127 YYZ= 0.0000 XYZ= 0.3421 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -537.8140 YYYY= -298.1366 ZZZZ= -90.0579 XXXY= -0.0006 XXXZ= 18.0573 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.5437 ZZZY= 0.0000 XXYY= -121.6907 XXZZ= -95.3606 YYZZ= -67.1170 XXYZ= 0.0001 YYXZ= 2.7394 ZZXY= -0.0001 N-N= 2.237498940519D+02 E-N=-9.858660269983D+02 KE= 2.312914399011D+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 -0.000817913 0.000091278 0.000248010 2 1 0.000053180 0.000064414 -0.000009445 3 6 0.000484331 -0.000643016 0.000586848 4 6 -0.002747836 0.000715023 0.000107674 5 1 0.000125499 -0.000149941 0.000042559 6 1 0.000028304 -0.000026581 0.000174169 7 1 -0.000420604 -0.000005846 -0.000030931 8 1 -0.000468347 -0.000048258 -0.000108564 9 6 0.000817664 0.000091137 -0.000249720 10 1 -0.000052954 0.000064196 0.000009864 11 6 0.002746354 0.000720035 -0.000106607 12 6 -0.000484661 -0.000642999 -0.000586241 13 1 0.000420661 -0.000005162 0.000030910 14 1 0.000468743 -0.000048021 0.000108721 15 1 -0.000125324 -0.000150175 -0.000043096 16 1 -0.000027095 -0.000026085 -0.000174150 ------------------------------------------------------------------- Cartesian Forces: Max 0.002747836 RMS 0.000654937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010925550 RMS 0.002632465 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. Eigenvalues --- 0.00230 0.00661 0.00661 0.01725 0.01725 Eigenvalues --- 0.03199 0.03199 0.03199 0.03199 0.04266 Eigenvalues --- 0.04266 0.05468 0.05468 0.09007 0.09007 Eigenvalues --- 0.12619 0.12619 0.15985 0.15985 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21947 0.21947 Eigenvalues --- 0.22004 0.22004 0.26652 0.31557 0.31557 Eigenvalues --- 0.35390 0.35391 0.35507 0.35507 0.36417 Eigenvalues --- 0.36417 0.36788 0.36788 0.36811 0.36811 Eigenvalues --- 0.62922 0.629231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.37406685D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.575 Iteration 1 RMS(Cart)= 0.12894647 RMS(Int)= 0.00227270 Iteration 2 RMS(Cart)= 0.00468162 RMS(Int)= 0.00014155 Iteration 3 RMS(Cart)= 0.00000880 RMS(Int)= 0.00014146 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03434 0.00000 0.00000 -0.00001 -0.00001 2.03433 R2 2.84962 0.00155 0.00000 0.00278 0.00278 2.85240 R3 2.48700 -0.00026 0.00000 -0.00023 -0.00023 2.48676 R4 2.04859 0.00005 0.00000 0.00008 0.00008 2.04867 R5 2.05046 -0.00008 0.00000 -0.00013 -0.00013 2.05033 R6 2.95184 0.00388 0.00000 0.00821 0.00821 2.96005 R7 2.02866 -0.00019 0.00000 -0.00030 -0.00030 2.02837 R8 2.02832 0.00031 0.00000 0.00048 0.00048 2.02880 R9 2.03434 0.00000 0.00000 -0.00001 -0.00001 2.03433 R10 2.48700 -0.00026 0.00000 -0.00023 -0.00023 2.48677 R11 2.84962 0.00155 0.00000 0.00278 0.00278 2.85240 R12 2.02867 -0.00019 0.00000 -0.00030 -0.00030 2.02837 R13 2.02832 0.00031 0.00000 0.00048 0.00048 2.02880 R14 2.04859 0.00005 0.00000 0.00008 0.00008 2.04867 R15 2.05045 -0.00008 0.00000 -0.00013 -0.00013 2.05032 A1 2.02253 -0.00186 0.00000 -0.00438 -0.00456 2.01797 A2 2.09022 -0.00161 0.00000 -0.00331 -0.00349 2.08672 A3 2.16912 0.00354 0.00000 0.00939 0.00921 2.17833 A4 1.92681 -0.00230 0.00000 0.00618 0.00574 1.93255 A5 1.92001 -0.00416 0.00000 -0.01947 -0.01926 1.90075 A6 1.93424 0.01093 0.00000 0.03045 0.03028 1.96452 A7 1.88094 0.00145 0.00000 -0.00470 -0.00469 1.87626 A8 1.90224 -0.00193 0.00000 0.00574 0.00534 1.90758 A9 1.89853 -0.00428 0.00000 -0.01938 -0.01919 1.87934 A10 2.12488 0.00031 0.00000 0.00111 0.00110 2.12598 A11 2.12802 -0.00031 0.00000 -0.00106 -0.00107 2.12695 A12 2.03026 0.00000 0.00000 0.00001 0.00000 2.03026 A13 2.09022 -0.00161 0.00000 -0.00331 -0.00350 2.08672 A14 2.02253 -0.00186 0.00000 -0.00438 -0.00456 2.01797 A15 2.16911 0.00354 0.00000 0.00940 0.00921 2.17833 A16 2.12488 0.00031 0.00000 0.00111 0.00110 2.12598 A17 2.12802 -0.00031 0.00000 -0.00105 -0.00107 2.12695 A18 2.03026 0.00000 0.00000 0.00001 0.00000 2.03026 A19 1.93424 0.01093 0.00000 0.03045 0.03028 1.96452 A20 1.90224 -0.00193 0.00000 0.00574 0.00534 1.90758 A21 1.89853 -0.00428 0.00000 -0.01937 -0.01919 1.87934 A22 1.92681 -0.00230 0.00000 0.00618 0.00574 1.93255 A23 1.92001 -0.00416 0.00000 -0.01947 -0.01926 1.90075 A24 1.88095 0.00145 0.00000 -0.00470 -0.00469 1.87626 D1 2.72162 -0.00133 0.00000 0.02463 0.02454 2.74615 D2 0.64796 0.00090 0.00000 0.03875 0.03871 0.68667 D3 -1.45224 0.00192 0.00000 0.05606 0.05620 -1.39604 D4 -0.47547 0.00008 0.00000 0.06028 0.06019 -0.41529 D5 -2.54914 0.00231 0.00000 0.07440 0.07436 -2.47477 D6 1.63385 0.00333 0.00000 0.09171 0.09184 1.72570 D7 3.12427 0.00103 0.00000 0.02299 0.02300 -3.13592 D8 -0.00874 0.00044 0.00000 0.01400 0.01400 0.00526 D9 0.04019 -0.00044 0.00000 -0.01394 -0.01395 0.02625 D10 -3.09281 -0.00102 0.00000 -0.02294 -0.02294 -3.11575 D11 -1.18291 -0.00344 0.00000 -0.09447 -0.09471 -1.27762 D12 0.94090 -0.00061 0.00000 -0.06353 -0.06356 0.87734 D13 2.98735 -0.00236 0.00000 -0.07683 -0.07691 2.91044 D14 0.94090 -0.00061 0.00000 -0.06352 -0.06356 0.87733 D15 3.06471 0.00223 0.00000 -0.03258 -0.03242 3.03229 D16 -1.17203 0.00048 0.00000 -0.04588 -0.04576 -1.21779 D17 2.98735 -0.00236 0.00000 -0.07683 -0.07691 2.91044 D18 -1.17203 0.00048 0.00000 -0.04588 -0.04576 -1.21779 D19 0.87442 -0.00127 0.00000 -0.05918 -0.05910 0.81532 D20 3.12426 0.00103 0.00000 0.02299 0.02300 -3.13592 D21 -0.00874 0.00044 0.00000 0.01400 0.01400 0.00526 D22 0.04019 -0.00044 0.00000 -0.01394 -0.01395 0.02625 D23 -3.09281 -0.00102 0.00000 -0.02294 -0.02294 -3.11575 D24 -1.45222 0.00192 0.00000 0.05606 0.05619 -1.39603 D25 2.72164 -0.00133 0.00000 0.02462 0.02453 2.74617 D26 0.64797 0.00090 0.00000 0.03875 0.03871 0.68668 D27 1.63387 0.00333 0.00000 0.09171 0.09184 1.72571 D28 -0.47546 0.00008 0.00000 0.06027 0.06018 -0.41527 D29 -2.54912 0.00231 0.00000 0.07440 0.07436 -2.47476 Item Value Threshold Converged? Maximum Force 0.010926 0.000450 NO RMS Force 0.002632 0.000300 NO Maximum Displacement 0.453480 0.001800 NO RMS Displacement 0.128739 0.001200 NO Predicted change in Energy=-2.449823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572874 0.000541 -0.269411 2 1 0 -1.986337 0.173117 -1.248271 3 6 0 -0.728546 1.120125 0.289159 4 6 0 -1.805263 -1.141677 0.341351 5 1 0 -0.684217 1.064276 1.370923 6 1 0 -1.186653 2.068874 0.029917 7 1 0 -1.415317 -1.349810 1.319479 8 1 0 -2.395328 -1.916322 -0.110703 9 6 0 1.572867 0.002485 0.269414 10 1 0 1.986105 0.175593 1.248275 11 6 0 1.806676 -1.139456 -0.341323 12 6 0 0.727163 1.121013 -0.289189 13 1 0 1.416997 -1.348091 -1.319452 14 1 0 2.397693 -1.913362 0.110752 15 1 0 0.682902 1.065077 -1.370951 16 1 0 1.184099 2.070333 -0.029973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076523 0.000000 3 C 1.509423 2.200580 0.000000 4 C 1.315939 2.070838 2.505552 0.000000 5 H 2.147542 3.057754 1.084111 2.680110 0.000000 6 H 2.125269 2.422221 1.084985 3.284404 1.749274 7 H 2.091135 3.039525 2.762932 1.073365 2.522888 8 H 2.091885 2.413937 3.486841 1.073594 3.742603 9 C 3.191555 3.873037 2.558517 3.567358 2.726747 10 H 3.873028 4.691806 3.030078 4.114873 2.816987 11 C 3.567369 4.114894 3.454065 3.675888 3.740691 12 C 2.558518 3.030086 1.566390 3.454059 2.179721 13 H 3.443939 3.728515 3.644595 3.630954 4.180039 14 H 4.424132 5.041831 4.359730 4.279429 4.466825 15 H 2.726748 2.816999 2.179721 3.740683 3.063803 16 H 3.455758 3.890416 2.159387 4.403541 2.542688 6 7 8 9 10 6 H 0.000000 7 H 3.660965 0.000000 8 H 4.166828 1.823946 0.000000 9 C 3.455759 3.443920 4.424125 0.000000 10 H 3.890412 3.728484 5.041814 1.076523 0.000000 11 C 4.403546 3.630943 4.279432 1.315940 2.070838 12 C 2.159389 3.644585 4.359726 1.509423 2.200579 13 H 4.502826 3.871170 4.039527 2.091135 3.039526 14 H 5.358384 4.039512 4.798135 2.091885 2.413938 15 H 2.542691 4.180026 4.466819 2.147542 3.057755 16 H 2.371509 4.502817 5.358379 2.125269 2.422224 11 12 13 14 15 11 C 0.000000 12 C 2.505551 0.000000 13 H 1.073365 2.762930 0.000000 14 H 1.073594 3.486840 1.823946 0.000000 15 H 2.680106 1.084111 2.522881 3.742600 0.000000 16 H 3.284400 1.084985 3.660959 4.166826 1.749274 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 -1.555148 0.004383 -0.357807 2 1 0 -1.912566 0.177227 -1.358446 3 6 0 -0.743027 1.123441 0.247608 4 6 0 -1.822359 -1.137699 0.238801 5 1 0 -0.759893 1.067550 1.330146 6 1 0 -1.185181 2.072475 -0.037047 7 1 0 -1.488401 -1.346085 1.237381 8 1 0 -2.386427 -1.911976 -0.245891 9 6 0 1.555143 0.004388 0.357810 10 1 0 1.912548 0.177228 1.358454 11 6 0 1.822370 -1.137689 -0.238803 12 6 0 0.743021 1.123442 -0.247608 13 1 0 1.488423 -1.346072 -1.237387 14 1 0 2.386439 -1.911965 0.245890 15 1 0 0.759888 1.067548 -1.330146 16 1 0 1.185170 2.072478 0.037044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0639045 2.5954131 1.9310777 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 220.7971436274 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.690047943 A.U. after 12 cycles Convg = 0.2731D-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 0.001828882 -0.000491282 0.000498901 2 1 0.001066545 -0.000207963 -0.000566328 3 6 0.001846240 0.000691438 -0.001036579 4 6 -0.001076150 0.000408415 0.000120692 5 1 0.000491318 -0.001059268 -0.000122094 6 1 -0.000300930 0.000720242 0.000754706 7 1 0.000493533 -0.000203631 0.000235328 8 1 -0.000193160 0.000144455 0.000022168 9 6 -0.001828231 -0.000494012 -0.000499563 10 1 -0.001066124 -0.000209301 0.000566499 11 6 0.001075420 0.000410227 -0.000120284 12 6 -0.001847637 0.000689413 0.001036879 13 1 -0.000493219 -0.000204219 -0.000235334 14 1 0.000193095 0.000144549 -0.000022119 15 1 -0.000490007 -0.001059862 0.000121859 16 1 0.000300426 0.000720798 -0.000754729 ------------------------------------------------------------------- Cartesian Forces: Max 0.001847637 RMS 0.000779838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003897012 RMS 0.000799772 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.42D-03 DEPred=-2.45D-03 R= 5.80D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01 Trust test= 5.80D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00275 0.00661 0.00678 0.01721 0.01808 Eigenvalues --- 0.03193 0.03199 0.03199 0.03211 0.04070 Eigenvalues --- 0.04808 0.05449 0.05762 0.09275 0.09289 Eigenvalues --- 0.12800 0.12813 0.15985 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.21875 0.21978 Eigenvalues --- 0.22000 0.25208 0.30830 0.31557 0.34688 Eigenvalues --- 0.35391 0.35506 0.35507 0.35909 0.36417 Eigenvalues --- 0.36422 0.36788 0.36807 0.36811 0.37089 Eigenvalues --- 0.62923 0.629251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.78899212D-04 EMin= 2.74944096D-03 Quartic linear search produced a step of 0.02793. Iteration 1 RMS(Cart)= 0.05409106 RMS(Int)= 0.00112858 Iteration 2 RMS(Cart)= 0.00167962 RMS(Int)= 0.00002461 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00002459 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03433 0.00007 0.00000 0.00020 0.00020 2.03453 R2 2.85240 -0.00104 0.00008 -0.00321 -0.00313 2.84926 R3 2.48676 0.00001 -0.00001 0.00001 0.00000 2.48676 R4 2.04867 -0.00005 0.00000 -0.00013 -0.00013 2.04855 R5 2.05033 0.00058 0.00000 0.00164 0.00163 2.05196 R6 2.96005 -0.00390 0.00023 -0.01440 -0.01417 2.94588 R7 2.02837 0.00043 -0.00001 0.00118 0.00117 2.02953 R8 2.02880 -0.00001 0.00001 0.00000 0.00001 2.02881 R9 2.03433 0.00007 0.00000 0.00020 0.00020 2.03453 R10 2.48677 0.00001 -0.00001 0.00000 0.00000 2.48676 R11 2.85240 -0.00104 0.00008 -0.00321 -0.00313 2.84926 R12 2.02837 0.00043 -0.00001 0.00118 0.00117 2.02953 R13 2.02880 -0.00001 0.00001 0.00000 0.00001 2.02881 R14 2.04867 -0.00005 0.00000 -0.00013 -0.00013 2.04855 R15 2.05032 0.00058 0.00000 0.00164 0.00164 2.05196 A1 2.01797 -0.00046 -0.00013 -0.00279 -0.00292 2.01505 A2 2.08672 0.00013 -0.00010 0.00093 0.00083 2.08755 A3 2.17833 0.00033 0.00026 0.00190 0.00215 2.18047 A4 1.93255 0.00031 0.00016 -0.00501 -0.00492 1.92763 A5 1.90075 0.00116 -0.00054 0.00976 0.00925 1.91000 A6 1.96452 -0.00247 0.00085 -0.01151 -0.01070 1.95383 A7 1.87626 -0.00025 -0.00013 0.00336 0.00323 1.87949 A8 1.90758 0.00070 0.00015 -0.00103 -0.00097 1.90661 A9 1.87934 0.00066 -0.00054 0.00547 0.00497 1.88431 A10 2.12598 0.00001 0.00003 0.00014 0.00016 2.12614 A11 2.12695 -0.00010 -0.00003 -0.00067 -0.00070 2.12625 A12 2.03026 0.00008 0.00000 0.00053 0.00053 2.03079 A13 2.08672 0.00013 -0.00010 0.00093 0.00083 2.08755 A14 2.01797 -0.00046 -0.00013 -0.00279 -0.00292 2.01505 A15 2.17833 0.00033 0.00026 0.00190 0.00215 2.18047 A16 2.12598 0.00001 0.00003 0.00014 0.00016 2.12614 A17 2.12695 -0.00010 -0.00003 -0.00067 -0.00070 2.12625 A18 2.03026 0.00008 0.00000 0.00053 0.00053 2.03079 A19 1.96452 -0.00247 0.00085 -0.01151 -0.01070 1.95383 A20 1.90758 0.00070 0.00015 -0.00104 -0.00097 1.90661 A21 1.87934 0.00066 -0.00054 0.00547 0.00497 1.88431 A22 1.93255 0.00031 0.00016 -0.00501 -0.00492 1.92763 A23 1.90075 0.00116 -0.00054 0.00976 0.00925 1.91000 A24 1.87626 -0.00025 -0.00013 0.00336 0.00323 1.87949 D1 2.74615 0.00095 0.00069 0.08496 0.08562 2.83178 D2 0.68667 0.00037 0.00108 0.07786 0.07893 0.76560 D3 -1.39604 0.00032 0.00157 0.07169 0.07330 -1.32275 D4 -0.41529 0.00097 0.00168 0.08740 0.08905 -0.32624 D5 -2.47477 0.00038 0.00208 0.08029 0.08236 -2.39241 D6 1.72570 0.00033 0.00257 0.07413 0.07672 1.80242 D7 -3.13592 -0.00033 0.00064 -0.00890 -0.00825 3.13901 D8 0.00526 -0.00019 0.00039 -0.00492 -0.00453 0.00073 D9 0.02625 -0.00034 -0.00039 -0.01138 -0.01178 0.01447 D10 -3.11575 -0.00020 -0.00064 -0.00741 -0.00805 -3.12381 D11 -1.27762 0.00074 -0.00265 -0.00461 -0.00729 -1.28491 D12 0.87734 -0.00007 -0.00178 -0.01981 -0.02159 0.85575 D13 2.91044 0.00037 -0.00215 -0.01337 -0.01553 2.89491 D14 0.87733 -0.00007 -0.00178 -0.01981 -0.02159 0.85575 D15 3.03229 -0.00088 -0.00091 -0.03500 -0.03589 2.99640 D16 -1.21779 -0.00044 -0.00128 -0.02856 -0.02982 -1.24761 D17 2.91044 0.00037 -0.00215 -0.01337 -0.01553 2.89491 D18 -1.21779 -0.00044 -0.00128 -0.02856 -0.02982 -1.24762 D19 0.81532 0.00000 -0.00165 -0.02212 -0.02376 0.79155 D20 -3.13592 -0.00033 0.00064 -0.00890 -0.00825 3.13901 D21 0.00526 -0.00019 0.00039 -0.00493 -0.00453 0.00073 D22 0.02625 -0.00034 -0.00039 -0.01138 -0.01177 0.01447 D23 -3.11575 -0.00020 -0.00064 -0.00741 -0.00805 -3.12381 D24 -1.39603 0.00032 0.00157 0.07169 0.07329 -1.32274 D25 2.74617 0.00095 0.00069 0.08496 0.08562 2.83179 D26 0.68668 0.00037 0.00108 0.07785 0.07893 0.76561 D27 1.72571 0.00033 0.00257 0.07412 0.07672 1.80243 D28 -0.41527 0.00097 0.00168 0.08739 0.08905 -0.32623 D29 -2.47476 0.00038 0.00208 0.08029 0.08236 -2.39240 Item Value Threshold Converged? Maximum Force 0.003897 0.000450 NO RMS Force 0.000800 0.000300 NO Maximum Displacement 0.178137 0.001800 NO RMS Displacement 0.053953 0.001200 NO Predicted change in Energy=-4.037116D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560523 -0.008095 -0.265326 2 1 0 -1.920170 0.141272 -1.269055 3 6 0 -0.721773 1.112113 0.295911 4 6 0 -1.851630 -1.122869 0.370464 5 1 0 -0.664654 1.037928 1.375904 6 1 0 -1.183351 2.064900 0.054638 7 1 0 -1.509583 -1.309864 1.371202 8 1 0 -2.441470 -1.896311 -0.083953 9 6 0 1.560528 -0.006165 0.265327 10 1 0 1.919983 0.143668 1.269056 11 6 0 1.853017 -1.120592 -0.370437 12 6 0 0.720398 1.112993 -0.295941 13 1 0 1.511209 -1.308030 -1.371173 14 1 0 2.443809 -1.893295 0.084002 15 1 0 0.663371 1.038708 -1.375931 16 1 0 1.180803 2.066355 -0.054693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076628 0.000000 3 C 1.507765 2.197227 0.000000 4 C 1.315939 2.071418 2.505450 0.000000 5 H 2.142518 3.062045 1.084043 2.662493 0.000000 6 H 2.131184 2.448553 1.085850 3.272341 1.751988 7 H 2.091751 3.040614 2.764573 1.073983 2.495206 8 H 2.091489 2.414118 3.486011 1.073601 3.728005 9 C 3.165842 3.806747 2.541727 3.591783 2.697210 10 H 3.806741 4.603128 2.977208 4.078804 2.737054 11 C 3.591790 4.078818 3.472540 3.778009 3.748010 12 C 2.541727 2.977213 1.558893 3.472536 2.172342 13 H 3.514010 3.726294 3.690863 3.791605 4.217147 14 H 4.439672 5.001454 4.370159 4.373376 4.463589 15 H 2.697211 2.737060 2.172342 3.748005 3.055527 16 H 3.444209 3.846642 2.157150 4.421262 2.551466 6 7 8 9 10 6 H 0.000000 7 H 3.637141 0.000000 8 H 4.158517 1.824777 0.000000 9 C 3.444208 3.513996 4.439666 0.000000 10 H 3.846638 3.726272 5.001441 1.076628 0.000000 11 C 4.421264 3.791597 4.373377 1.315938 2.071418 12 C 2.157149 3.690856 4.370156 1.507765 2.197227 13 H 4.546454 4.079927 4.198413 2.091750 3.040614 14 H 5.368841 4.198403 4.888166 2.091489 2.414118 15 H 2.551466 4.217139 4.463584 2.142517 3.062046 16 H 2.366681 4.546450 5.368840 2.131183 2.448555 11 12 13 14 15 11 C 0.000000 12 C 2.505450 0.000000 13 H 1.073983 2.764572 0.000000 14 H 1.073601 3.486011 1.824777 0.000000 15 H 2.662490 1.084043 2.495202 3.728003 0.000000 16 H 3.272338 1.085850 3.637136 4.158515 1.751988 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 -1.536874 -0.004732 -0.379026 2 1 0 -1.821871 0.144870 -1.406413 3 6 0 -0.740844 1.114952 0.242261 4 6 0 -1.874496 -1.119335 0.233645 5 1 0 -0.763106 1.040718 1.323531 6 1 0 -1.182906 2.068026 -0.032149 7 1 0 -1.606856 -1.306553 1.256756 8 1 0 -2.429905 -1.892408 -0.262841 9 6 0 1.536871 -0.004730 0.379027 10 1 0 1.821859 0.144868 1.406418 11 6 0 1.874503 -1.119329 -0.233646 12 6 0 0.740840 1.114953 -0.242261 13 1 0 1.606871 -1.306543 -1.256761 14 1 0 2.429913 -1.892401 0.262840 15 1 0 0.763103 1.040717 -1.323530 16 1 0 1.182902 2.068027 0.032148 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1350051 2.5397289 1.9187401 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 220.7123255656 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.690638831 A.U. after 11 cycles Convg = 0.2968D-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 -0.000124372 -0.000182394 0.000499107 2 1 0.000638528 -0.000232312 -0.000419161 3 6 0.000747518 0.000403425 -0.000044729 4 6 -0.000473271 0.000486911 -0.000116964 5 1 0.000036167 -0.000232364 0.000170648 6 1 -0.000807392 -0.000266757 0.000584402 7 1 0.000004523 0.000014793 0.000090298 8 1 0.000107436 0.000008863 0.000025700 9 6 0.000124639 -0.000182214 -0.000499014 10 1 -0.000638222 -0.000233056 0.000419143 11 6 0.000472754 0.000487389 0.000116894 12 6 -0.000748014 0.000402453 0.000044732 13 1 -0.000004544 0.000014730 -0.000090307 14 1 -0.000107494 0.000008740 -0.000025715 15 1 -0.000035857 -0.000232371 -0.000170652 16 1 0.000807603 -0.000265836 -0.000584383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807603 RMS 0.000370977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000720321 RMS 0.000285383 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.91D-04 DEPred=-4.04D-04 R= 1.46D+00 SS= 1.41D+00 RLast= 2.92D-01 DXNew= 8.4853D-01 8.7734D-01 Trust test= 1.46D+00 RLast= 2.92D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00196 0.00347 0.00661 0.01723 0.01913 Eigenvalues --- 0.03199 0.03199 0.03207 0.03303 0.04146 Eigenvalues --- 0.04841 0.05456 0.05830 0.09176 0.09606 Eigenvalues --- 0.12741 0.13024 0.15987 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16020 0.21971 0.21980 Eigenvalues --- 0.22000 0.26650 0.30944 0.31557 0.34939 Eigenvalues --- 0.35391 0.35503 0.35507 0.36401 0.36417 Eigenvalues --- 0.36454 0.36788 0.36811 0.36824 0.37753 Eigenvalues --- 0.62923 0.630141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.99184886D-05. DIIS coeffs: 2.22916 -1.22916 Iteration 1 RMS(Cart)= 0.16634601 RMS(Int)= 0.01399158 Iteration 2 RMS(Cart)= 0.01950923 RMS(Int)= 0.00014783 Iteration 3 RMS(Cart)= 0.00022446 RMS(Int)= 0.00005001 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03453 0.00015 0.00024 0.00087 0.00111 2.03565 R2 2.84926 -0.00019 -0.00385 0.00012 -0.00373 2.84553 R3 2.48676 -0.00035 0.00000 -0.00136 -0.00136 2.48541 R4 2.04855 0.00019 -0.00016 0.00130 0.00114 2.04968 R5 2.05196 -0.00002 0.00201 -0.00068 0.00132 2.05328 R6 2.94588 0.00018 -0.01741 0.00760 -0.00981 2.93607 R7 2.02953 0.00008 0.00143 0.00010 0.00154 2.03107 R8 2.02881 -0.00008 0.00002 -0.00040 -0.00039 2.02842 R9 2.03453 0.00015 0.00025 0.00087 0.00111 2.03565 R10 2.48676 -0.00035 0.00000 -0.00136 -0.00136 2.48541 R11 2.84926 -0.00019 -0.00385 0.00012 -0.00373 2.84554 R12 2.02953 0.00008 0.00143 0.00010 0.00154 2.03107 R13 2.02881 -0.00008 0.00002 -0.00040 -0.00039 2.02842 R14 2.04855 0.00019 -0.00016 0.00130 0.00114 2.04968 R15 2.05196 -0.00002 0.00201 -0.00069 0.00132 2.05328 A1 2.01505 -0.00013 -0.00359 -0.00177 -0.00537 2.00968 A2 2.08755 0.00007 0.00102 0.00015 0.00116 2.08871 A3 2.18047 0.00006 0.00264 0.00148 0.00411 2.18458 A4 1.92763 0.00002 -0.00605 -0.00220 -0.00833 1.91930 A5 1.91000 -0.00019 0.01138 -0.01198 -0.00052 1.90948 A6 1.95383 -0.00061 -0.01315 0.00236 -0.01082 1.94300 A7 1.87949 -0.00023 0.00397 -0.00482 -0.00093 1.87856 A8 1.90661 0.00035 -0.00119 0.00678 0.00540 1.91201 A9 1.88431 0.00069 0.00610 0.00982 0.01594 1.90025 A10 2.12614 -0.00004 0.00020 -0.00043 -0.00023 2.12591 A11 2.12625 0.00004 -0.00086 0.00070 -0.00017 2.12608 A12 2.03079 -0.00001 0.00065 -0.00026 0.00038 2.03117 A13 2.08755 0.00007 0.00102 0.00015 0.00116 2.08871 A14 2.01505 -0.00013 -0.00359 -0.00177 -0.00537 2.00968 A15 2.18047 0.00006 0.00264 0.00148 0.00411 2.18458 A16 2.12614 -0.00004 0.00020 -0.00043 -0.00023 2.12591 A17 2.12625 0.00004 -0.00086 0.00070 -0.00017 2.12608 A18 2.03079 -0.00001 0.00065 -0.00026 0.00038 2.03117 A19 1.95383 -0.00061 -0.01315 0.00236 -0.01082 1.94301 A20 1.90661 0.00035 -0.00119 0.00678 0.00540 1.91201 A21 1.88431 0.00069 0.00611 0.00982 0.01594 1.90025 A22 1.92763 0.00002 -0.00605 -0.00220 -0.00833 1.91930 A23 1.91000 -0.00019 0.01137 -0.01198 -0.00052 1.90948 A24 1.87949 -0.00023 0.00397 -0.00482 -0.00093 1.87855 D1 2.83178 0.00033 0.10524 0.11327 0.21845 3.05023 D2 0.76560 0.00072 0.09702 0.12786 0.22488 0.99048 D3 -1.32275 0.00037 0.09009 0.12203 0.21218 -1.11056 D4 -0.32624 0.00024 0.10946 0.10307 0.21247 -0.11377 D5 -2.39241 0.00062 0.10123 0.11767 0.21890 -2.17351 D6 1.80242 0.00027 0.09431 0.11183 0.20621 2.00863 D7 3.13901 -0.00002 -0.01015 0.00109 -0.00906 3.12995 D8 0.00073 0.00001 -0.00557 0.00103 -0.00455 -0.00382 D9 0.01447 0.00008 -0.01447 0.01169 -0.00278 0.01169 D10 -3.12381 0.00012 -0.00990 0.01163 0.00173 -3.12207 D11 -1.28491 0.00002 -0.00896 0.05798 0.04898 -1.23593 D12 0.85575 -0.00011 -0.02654 0.06154 0.03496 0.89071 D13 2.89491 0.00018 -0.01908 0.06492 0.04586 2.94078 D14 0.85575 -0.00011 -0.02653 0.06154 0.03496 0.89071 D15 2.99640 -0.00025 -0.04411 0.06510 0.02094 3.01734 D16 -1.24761 0.00004 -0.03666 0.06848 0.03184 -1.21577 D17 2.89491 0.00018 -0.01908 0.06492 0.04586 2.94078 D18 -1.24762 0.00004 -0.03666 0.06848 0.03184 -1.21577 D19 0.79155 0.00033 -0.02921 0.07187 0.04275 0.83430 D20 3.13901 -0.00002 -0.01014 0.00109 -0.00906 3.12995 D21 0.00073 0.00001 -0.00557 0.00103 -0.00455 -0.00382 D22 0.01447 0.00008 -0.01447 0.01169 -0.00278 0.01169 D23 -3.12381 0.00012 -0.00990 0.01163 0.00174 -3.12207 D24 -1.32274 0.00037 0.09009 0.12202 0.21217 -1.11057 D25 2.83179 0.00033 0.10524 0.11326 0.21844 3.05022 D26 0.76561 0.00072 0.09702 0.12785 0.22487 0.99048 D27 1.80243 0.00027 0.09430 0.11183 0.20620 2.00863 D28 -0.32623 0.00024 0.10945 0.10307 0.21246 -0.11377 D29 -2.39240 0.00062 0.10123 0.11766 0.21889 -2.17351 Item Value Threshold Converged? Maximum Force 0.000720 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.583466 0.001800 NO RMS Displacement 0.175525 0.001200 NO Predicted change in Energy=-5.889805D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535715 -0.054696 -0.236955 2 1 0 -1.723602 -0.024562 -1.297232 3 6 0 -0.717023 1.089087 0.300551 4 6 0 -1.994642 -1.059163 0.477354 5 1 0 -0.656974 1.025679 1.381675 6 1 0 -1.202914 2.028737 0.052436 7 1 0 -1.818339 -1.129092 1.535282 8 1 0 -2.559500 -1.857139 0.034244 9 6 0 1.535781 -0.052794 0.236954 10 1 0 1.723634 -0.022401 1.297231 11 6 0 1.995947 -1.056712 -0.477328 12 6 0 0.715677 1.089965 -0.300578 13 1 0 1.819730 -1.126888 -1.535254 14 1 0 2.561791 -1.853979 -0.034197 15 1 0 0.655706 1.026455 -1.381701 16 1 0 1.200409 2.030219 -0.052487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077218 0.000000 3 C 1.505792 2.192334 0.000000 4 C 1.315220 2.071960 2.505703 0.000000 5 H 2.135265 3.068753 1.084645 2.636990 0.000000 6 H 2.129600 2.511724 1.086551 3.215978 1.752442 7 H 2.091657 3.041727 2.767270 1.074796 2.452632 8 H 2.090571 2.414517 3.485096 1.073395 3.707535 9 C 3.107842 3.602514 2.526473 3.678921 2.698456 10 H 3.602516 4.314473 2.861046 3.946219 2.602479 11 C 3.678920 3.946217 3.545385 4.103197 3.851004 12 C 2.526472 2.861044 1.553700 3.545385 2.172160 13 H 3.754222 3.718465 3.836123 4.313306 4.390453 14 H 4.479741 4.827693 4.418633 4.653439 4.545060 15 H 2.698454 2.602475 2.172160 3.851004 3.059310 16 H 3.444891 3.784357 2.164927 4.475864 2.552605 6 7 8 9 10 6 H 0.000000 7 H 3.542523 0.000000 8 H 4.115907 1.825510 0.000000 9 C 3.444890 3.754224 4.479742 0.000000 10 H 3.784357 3.718468 4.827695 1.077218 0.000000 11 C 4.475864 4.313307 4.653439 1.315220 2.071959 12 C 2.164925 3.836122 4.418632 1.505792 2.192334 13 H 4.649204 4.760646 4.708954 2.091657 3.041726 14 H 5.408880 4.708956 5.121750 2.090571 2.414516 15 H 2.552603 4.390453 4.545059 2.135266 3.068754 16 H 2.405612 4.649205 5.408881 2.129600 2.511723 11 12 13 14 15 11 C 0.000000 12 C 2.505704 0.000000 13 H 1.074796 2.767272 0.000000 14 H 1.073396 3.485097 1.825511 0.000000 15 H 2.636992 1.084646 2.452635 3.707537 0.000000 16 H 3.215978 1.086551 3.542524 4.115907 1.752442 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 1.491201 -0.050075 0.437023 2 1 0 1.537886 -0.019812 1.512803 3 6 0 0.749678 1.093197 -0.203667 4 6 0 2.040763 -1.054267 -0.210575 5 1 0 0.832484 1.029738 -1.283283 6 1 0 1.198113 2.033149 0.106153 7 1 0 2.005278 -1.124319 -1.282498 8 1 0 2.542874 -1.851889 0.303099 9 6 0 -1.491202 -0.050074 -0.437022 10 1 0 -1.537889 -0.019810 -1.512803 11 6 0 -2.040763 -1.054267 0.210575 12 6 0 -0.749677 1.093197 0.203667 13 1 0 -2.005276 -1.124321 1.282498 14 1 0 -2.542875 -1.851888 -0.303101 15 1 0 -0.832482 1.029738 1.283283 16 1 0 -1.198113 2.033149 -0.106153 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4083946 2.3494494 1.8555673 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 219.8195182305 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.691367580 A.U. after 13 cycles Convg = 0.2192D-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 -0.000220523 -0.000997982 -0.000989249 2 1 -0.000261892 -0.000044925 0.000156253 3 6 -0.000214399 0.000399891 0.000231332 4 6 -0.000185843 -0.000003314 0.000395340 5 1 0.000302308 0.000572685 0.000089143 6 1 0.000315799 0.000006133 -0.000140973 7 1 -0.000194690 -0.000025272 -0.000228974 8 1 -0.000159866 0.000092470 0.000177083 9 6 0.000221504 -0.000997294 0.000990048 10 1 0.000261851 -0.000044534 -0.000156491 11 6 0.000186031 -0.000003535 -0.000395753 12 6 0.000214522 0.000400029 -0.000231717 13 1 0.000194710 -0.000025024 0.000228967 14 1 0.000159663 0.000092832 -0.000177137 15 1 -0.000302998 0.000572308 -0.000088861 16 1 -0.000316176 0.000005532 0.000140990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000997982 RMS 0.000369270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001788117 RMS 0.000505299 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -7.29D-04 DEPred=-5.89D-04 R= 1.24D+00 SS= 1.41D+00 RLast= 7.57D-01 DXNew= 1.4270D+00 2.2699D+00 Trust test= 1.24D+00 RLast= 7.57D-01 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00103 0.00427 0.00661 0.01727 0.01959 Eigenvalues --- 0.03199 0.03199 0.03220 0.03313 0.04204 Eigenvalues --- 0.04833 0.05425 0.05897 0.09123 0.09853 Eigenvalues --- 0.12680 0.13041 0.15992 0.15998 0.16000 Eigenvalues --- 0.16000 0.16011 0.16027 0.21953 0.22001 Eigenvalues --- 0.22139 0.27095 0.31025 0.31557 0.35220 Eigenvalues --- 0.35391 0.35507 0.35526 0.36417 0.36434 Eigenvalues --- 0.36554 0.36788 0.36811 0.36823 0.39157 Eigenvalues --- 0.62923 0.630931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.60811670D-05. DIIS coeffs: 1.19957 0.05801 -0.25758 Iteration 1 RMS(Cart)= 0.15248684 RMS(Int)= 0.00896415 Iteration 2 RMS(Cart)= 0.01233089 RMS(Int)= 0.00005561 Iteration 3 RMS(Cart)= 0.00005759 RMS(Int)= 0.00003291 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003291 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03565 -0.00011 0.00027 -0.00009 0.00018 2.03583 R2 2.84553 0.00147 -0.00155 0.00466 0.00311 2.84864 R3 2.48541 0.00033 -0.00027 0.00030 0.00003 2.48544 R4 2.04968 0.00007 0.00019 0.00049 0.00068 2.05037 R5 2.05328 -0.00010 0.00069 0.00009 0.00078 2.05406 R6 2.93607 0.00045 -0.00561 -0.00100 -0.00661 2.92946 R7 2.03107 -0.00026 0.00061 -0.00040 0.00021 2.03128 R8 2.02842 -0.00006 -0.00007 -0.00024 -0.00031 2.02811 R9 2.03565 -0.00011 0.00027 -0.00009 0.00018 2.03583 R10 2.48541 0.00033 -0.00027 0.00030 0.00003 2.48544 R11 2.84554 0.00147 -0.00155 0.00466 0.00311 2.84864 R12 2.03107 -0.00026 0.00061 -0.00040 0.00021 2.03128 R13 2.02842 -0.00006 -0.00007 -0.00024 -0.00031 2.02811 R14 2.04968 0.00007 0.00019 0.00049 0.00068 2.05037 R15 2.05328 -0.00010 0.00069 0.00009 0.00078 2.05406 A1 2.00968 0.00032 -0.00182 0.00047 -0.00143 2.00824 A2 2.08871 -0.00004 0.00045 -0.00032 0.00004 2.08876 A3 2.18458 -0.00027 0.00137 0.00031 0.00160 2.18618 A4 1.91930 -0.00022 -0.00293 0.00212 -0.00084 1.91846 A5 1.90948 -0.00034 0.00228 -0.00181 0.00051 1.91000 A6 1.94300 0.00179 -0.00491 0.00959 0.00465 1.94766 A7 1.87856 0.00021 0.00065 -0.00335 -0.00272 1.87584 A8 1.91201 -0.00057 0.00083 -0.00070 0.00005 1.91205 A9 1.90025 -0.00093 0.00446 -0.00639 -0.00193 1.89832 A10 2.12591 0.00007 0.00000 0.00056 0.00054 2.12645 A11 2.12608 0.00010 -0.00021 0.00060 0.00037 2.12645 A12 2.03117 -0.00017 0.00021 -0.00109 -0.00089 2.03028 A13 2.08871 -0.00004 0.00044 -0.00032 0.00004 2.08876 A14 2.00968 0.00032 -0.00182 0.00047 -0.00143 2.00824 A15 2.18458 -0.00027 0.00137 0.00031 0.00160 2.18618 A16 2.12591 0.00007 0.00000 0.00056 0.00054 2.12645 A17 2.12608 0.00010 -0.00021 0.00060 0.00037 2.12645 A18 2.03117 -0.00017 0.00021 -0.00109 -0.00089 2.03028 A19 1.94301 0.00179 -0.00491 0.00959 0.00465 1.94766 A20 1.91201 -0.00057 0.00083 -0.00070 0.00005 1.91205 A21 1.90025 -0.00093 0.00446 -0.00639 -0.00193 1.89832 A22 1.91930 -0.00022 -0.00293 0.00212 -0.00084 1.91846 A23 1.90948 -0.00034 0.00228 -0.00181 0.00051 1.90999 A24 1.87855 0.00021 0.00065 -0.00335 -0.00272 1.87584 D1 3.05023 -0.00016 0.06565 0.06114 0.12677 -3.10619 D2 0.99048 -0.00009 0.06521 0.06505 0.13027 1.12075 D3 -1.11056 0.00015 0.06123 0.06810 0.12936 -0.98120 D4 -0.11377 0.00020 0.06534 0.08561 0.15091 0.03715 D5 -2.17351 0.00028 0.06490 0.08951 0.15441 -2.01910 D6 2.00863 0.00052 0.06092 0.09257 0.15350 2.16213 D7 3.12995 0.00029 -0.00393 0.01422 0.01029 3.14024 D8 -0.00382 0.00001 -0.00207 0.00479 0.00272 -0.00109 D9 0.01169 -0.00009 -0.00359 -0.01128 -0.01487 -0.00318 D10 -3.12207 -0.00037 -0.00173 -0.02070 -0.02244 3.13868 D11 -1.23593 -0.00015 0.00790 0.09179 0.09967 -1.13626 D12 0.89071 0.00036 0.00142 0.10033 0.10172 0.99243 D13 2.94078 -0.00025 0.00515 0.09221 0.09737 3.03815 D14 0.89071 0.00036 0.00142 0.10033 0.10172 0.99243 D15 3.01734 0.00087 -0.00506 0.10886 0.10378 3.12112 D16 -1.21577 0.00026 -0.00133 0.10074 0.09942 -1.11635 D17 2.94078 -0.00025 0.00515 0.09221 0.09737 3.03815 D18 -1.21577 0.00026 -0.00133 0.10074 0.09942 -1.11635 D19 0.83430 -0.00035 0.00241 0.09262 0.09507 0.92937 D20 3.12995 0.00029 -0.00393 0.01422 0.01029 3.14024 D21 -0.00382 0.00001 -0.00207 0.00479 0.00272 -0.00109 D22 0.01169 -0.00009 -0.00359 -0.01128 -0.01487 -0.00318 D23 -3.12207 -0.00037 -0.00173 -0.02070 -0.02244 3.13868 D24 -1.11057 0.00015 0.06122 0.06810 0.12935 -0.98121 D25 3.05022 -0.00016 0.06565 0.06114 0.12676 -3.10620 D26 0.99048 -0.00009 0.06521 0.06504 0.13026 1.12074 D27 2.00863 0.00052 0.06091 0.09256 0.15350 2.16213 D28 -0.11377 0.00020 0.06534 0.08560 0.15091 0.03714 D29 -2.17351 0.00028 0.06490 0.08951 0.15441 -2.01911 Item Value Threshold Converged? Maximum Force 0.001788 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.459219 0.001800 NO RMS Displacement 0.150499 0.001200 NO Predicted change in Energy=-2.411641D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515083 -0.114106 -0.203872 2 1 0 -1.582882 -0.203742 -1.275307 3 6 0 -0.719856 1.067855 0.289021 4 6 0 -2.107520 -1.003547 0.562785 5 1 0 -0.675533 1.057428 1.373072 6 1 0 -1.216866 1.987595 -0.008549 7 1 0 -2.061347 -0.948315 1.635278 8 1 0 -2.663435 -1.824523 0.151960 9 6 0 1.515225 -0.112228 0.203874 10 1 0 1.583140 -0.201751 1.275311 11 6 0 2.108754 -1.000960 -0.562761 12 6 0 0.718537 1.068736 -0.289047 13 1 0 2.062509 -0.945816 -1.635256 14 1 0 2.665684 -1.821237 -0.151916 15 1 0 0.674226 1.058229 -1.373098 16 1 0 1.214411 1.989097 0.008500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077313 0.000000 3 C 1.507435 2.192919 0.000000 4 C 1.315238 2.072080 2.508239 0.000000 5 H 2.136373 3.070463 1.085007 2.637190 0.000000 6 H 2.131720 2.557460 1.086963 3.172793 1.751321 7 H 2.092077 3.042174 2.770731 1.074906 2.451987 8 H 2.090659 2.414874 3.487425 1.073229 3.707898 9 C 3.057619 3.434329 2.528919 3.748005 2.744912 10 H 3.434335 4.065631 2.808640 3.843376 2.587797 11 C 3.748001 3.843365 3.606460 4.363923 3.966946 12 C 2.528919 2.808636 1.550205 3.606462 2.169377 13 H 3.942051 3.737527 3.936910 4.714218 4.534301 14 H 4.516173 4.682799 4.472489 4.895191 4.666480 15 H 2.744911 2.587793 2.169377 3.966948 3.059951 16 H 3.452348 3.779094 2.160733 4.505372 2.510369 6 7 8 9 10 6 H 0.000000 7 H 3.469133 0.000000 8 H 4.080510 1.824960 0.000000 9 C 3.452348 3.942059 4.516176 0.000000 10 H 3.779096 3.737543 4.682810 1.077313 0.000000 11 C 4.505370 4.714222 4.895189 1.315237 2.072079 12 C 2.160732 3.936912 4.472490 1.507435 2.192919 13 H 4.690988 5.263325 5.128432 2.092077 3.042174 14 H 5.440768 5.128439 5.337777 2.090659 2.414873 15 H 2.510368 4.534304 4.666481 2.136373 3.070464 16 H 2.431338 4.690991 5.440769 2.131720 2.557458 11 12 13 14 15 11 C 0.000000 12 C 2.508240 0.000000 13 H 1.074906 2.770733 0.000000 14 H 1.073229 3.487425 1.824960 0.000000 15 H 2.637191 1.085007 2.451989 3.707899 0.000000 16 H 3.172795 1.086964 3.469137 4.080511 1.751321 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 -1.456725 -0.104070 -0.463903 2 1 0 -1.337478 -0.193652 -1.530842 3 6 0 -0.758462 1.077394 0.159743 4 6 0 -2.173839 -0.993153 0.188115 5 1 0 -0.903080 1.066928 1.235018 6 1 0 -1.195686 1.997444 -0.219509 7 1 0 -2.314588 -0.937962 1.252337 8 1 0 -2.650459 -1.813781 -0.313107 9 6 0 1.456728 -0.104068 0.463903 10 1 0 1.337487 -0.193645 1.530843 11 6 0 2.173836 -0.993156 -0.188114 12 6 0 0.758463 1.077395 -0.159744 13 1 0 2.314580 -0.937972 -1.252336 14 1 0 2.650457 -1.813782 0.313110 15 1 0 0.903080 1.066927 -1.235019 16 1 0 1.195688 1.997446 0.219506 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7122966 2.2057444 1.7930056 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 218.9577595460 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.691629776 A.U. after 13 cycles Convg = 0.2152D-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 -0.000804387 0.000266200 -0.001389791 2 1 -0.000055444 -0.000251755 0.000258470 3 6 -0.000016331 -0.000142780 0.000667246 4 6 -0.000157840 0.000155258 0.000765552 5 1 0.000062736 0.000309110 0.000019298 6 1 0.000196477 -0.000134569 -0.000310482 7 1 0.000070666 -0.000155351 -0.000199314 8 1 0.000046949 -0.000046463 0.000011133 9 6 0.000803860 0.000267450 0.001390273 10 1 0.000055677 -0.000251663 -0.000258631 11 6 0.000157887 0.000155208 -0.000765837 12 6 0.000016923 -0.000142869 -0.000667511 13 1 -0.000070517 -0.000155410 0.000199337 14 1 -0.000046969 -0.000046449 -0.000011151 15 1 -0.000063132 0.000308991 -0.000019094 16 1 -0.000196554 -0.000134906 0.000310501 ------------------------------------------------------------------- Cartesian Forces: Max 0.001390273 RMS 0.000418879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001480659 RMS 0.000403645 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.62D-04 DEPred=-2.41D-04 R= 1.09D+00 SS= 1.41D+00 RLast= 5.75D-01 DXNew= 2.4000D+00 1.7257D+00 Trust test= 1.09D+00 RLast= 5.75D-01 DXMaxT set to 1.73D+00 Eigenvalues --- 0.00110 0.00411 0.00661 0.01727 0.02059 Eigenvalues --- 0.03199 0.03199 0.03305 0.03313 0.04171 Eigenvalues --- 0.04813 0.05419 0.05833 0.09166 0.09833 Eigenvalues --- 0.12712 0.13062 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16025 0.21953 0.22000 Eigenvalues --- 0.22124 0.26850 0.31067 0.31557 0.34962 Eigenvalues --- 0.35391 0.35507 0.35518 0.36372 0.36417 Eigenvalues --- 0.36446 0.36788 0.36811 0.36823 0.37636 Eigenvalues --- 0.62923 0.630581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.29720535D-05. DIIS coeffs: 1.22128 -0.31139 -0.14311 0.23321 Iteration 1 RMS(Cart)= 0.02433974 RMS(Int)= 0.00021457 Iteration 2 RMS(Cart)= 0.00038162 RMS(Int)= 0.00000868 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000868 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03583 -0.00023 -0.00011 -0.00069 -0.00079 2.03503 R2 2.84864 0.00068 0.00175 0.00067 0.00242 2.85106 R3 2.48544 0.00039 0.00013 0.00068 0.00081 2.48625 R4 2.05037 0.00002 0.00008 -0.00007 0.00001 2.05038 R5 2.05406 -0.00012 -0.00033 0.00014 -0.00019 2.05388 R6 2.92946 0.00054 0.00273 -0.00218 0.00055 2.93001 R7 2.03128 -0.00020 -0.00036 -0.00019 -0.00056 2.03072 R8 2.02811 0.00001 -0.00004 0.00008 0.00004 2.02815 R9 2.03583 -0.00023 -0.00011 -0.00069 -0.00080 2.03503 R10 2.48544 0.00039 0.00013 0.00068 0.00081 2.48625 R11 2.84864 0.00068 0.00175 0.00067 0.00242 2.85106 R12 2.03128 -0.00020 -0.00036 -0.00019 -0.00056 2.03072 R13 2.02811 0.00001 -0.00004 0.00008 0.00004 2.02815 R14 2.05037 0.00002 0.00008 -0.00007 0.00001 2.05038 R15 2.05406 -0.00012 -0.00033 0.00014 -0.00019 2.05388 A1 2.00824 0.00068 0.00085 0.00318 0.00401 2.01225 A2 2.08876 0.00014 -0.00029 0.00057 0.00026 2.08902 A3 2.18618 -0.00082 -0.00052 -0.00374 -0.00427 2.18191 A4 1.91846 -0.00025 0.00171 0.00054 0.00226 1.92072 A5 1.91000 -0.00046 -0.00200 -0.00075 -0.00275 1.90725 A6 1.94766 0.00148 0.00450 0.00360 0.00811 1.95577 A7 1.87584 0.00024 -0.00127 0.00079 -0.00048 1.87535 A8 1.91205 -0.00042 -0.00025 -0.00056 -0.00079 1.91127 A9 1.89832 -0.00065 -0.00302 -0.00379 -0.00681 1.89151 A10 2.12645 0.00009 0.00010 0.00067 0.00076 2.12721 A11 2.12645 -0.00003 0.00026 -0.00060 -0.00034 2.12611 A12 2.03028 -0.00006 -0.00035 -0.00007 -0.00044 2.02985 A13 2.08876 0.00014 -0.00029 0.00057 0.00026 2.08902 A14 2.00824 0.00068 0.00085 0.00318 0.00401 2.01225 A15 2.18618 -0.00082 -0.00052 -0.00374 -0.00427 2.18191 A16 2.12645 0.00009 0.00010 0.00067 0.00076 2.12721 A17 2.12645 -0.00003 0.00026 -0.00060 -0.00034 2.12611 A18 2.03028 -0.00006 -0.00035 -0.00007 -0.00044 2.02985 A19 1.94766 0.00148 0.00450 0.00360 0.00811 1.95577 A20 1.91205 -0.00042 -0.00025 -0.00056 -0.00079 1.91127 A21 1.89832 -0.00065 -0.00302 -0.00379 -0.00681 1.89151 A22 1.91846 -0.00025 0.00171 0.00054 0.00226 1.92072 A23 1.90999 -0.00046 -0.00200 -0.00075 -0.00275 1.90725 A24 1.87584 0.00024 -0.00127 0.00079 -0.00048 1.87535 D1 -3.10619 -0.00013 -0.01160 0.01355 0.00196 -3.10423 D2 1.12075 0.00000 -0.00984 0.01271 0.00286 1.12361 D3 -0.98120 0.00017 -0.00759 0.01564 0.00804 -0.97317 D4 0.03715 -0.00018 -0.00652 0.00570 -0.00080 0.03634 D5 -2.01910 -0.00005 -0.00476 0.00486 0.00010 -2.01900 D6 2.16213 0.00011 -0.00251 0.00779 0.00527 2.16741 D7 3.14024 -0.00015 0.00502 -0.01275 -0.00774 3.13250 D8 -0.00109 0.00003 0.00207 -0.00262 -0.00055 -0.00165 D9 -0.00318 -0.00010 -0.00029 -0.00457 -0.00486 -0.00804 D10 3.13868 0.00008 -0.00324 0.00557 0.00233 3.14101 D11 -1.13626 -0.00026 0.01934 0.00644 0.02578 -1.11048 D12 0.99243 0.00013 0.02439 0.00915 0.03354 1.02597 D13 3.03815 -0.00019 0.02103 0.00761 0.02864 3.06679 D14 0.99243 0.00013 0.02439 0.00915 0.03354 1.02597 D15 3.12112 0.00051 0.02945 0.01185 0.04130 -3.12077 D16 -1.11635 0.00020 0.02609 0.01031 0.03640 -1.07995 D17 3.03815 -0.00019 0.02103 0.00761 0.02864 3.06679 D18 -1.11635 0.00020 0.02609 0.01031 0.03640 -1.07995 D19 0.92937 -0.00012 0.02273 0.00878 0.03150 0.96087 D20 3.14024 -0.00015 0.00502 -0.01276 -0.00774 3.13250 D21 -0.00109 0.00003 0.00207 -0.00262 -0.00055 -0.00165 D22 -0.00318 -0.00010 -0.00029 -0.00457 -0.00486 -0.00803 D23 3.13868 0.00008 -0.00324 0.00557 0.00233 3.14101 D24 -0.98121 0.00017 -0.00759 0.01564 0.00804 -0.97317 D25 -3.10620 -0.00013 -0.01160 0.01355 0.00197 -3.10423 D26 1.12074 0.00000 -0.00984 0.01271 0.00286 1.12360 D27 2.16213 0.00011 -0.00250 0.00779 0.00528 2.16740 D28 0.03714 -0.00018 -0.00652 0.00570 -0.00080 0.03634 D29 -2.01911 -0.00005 -0.00476 0.00486 0.00010 -2.01901 Item Value Threshold Converged? Maximum Force 0.001481 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.062430 0.001800 NO RMS Displacement 0.024427 0.001200 NO Predicted change in Energy=-3.378790D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517412 -0.123807 -0.202573 2 1 0 -1.572477 -0.236765 -1.272109 3 6 0 -0.723548 1.064923 0.280054 4 6 0 -2.120718 -0.995415 0.576722 5 1 0 -0.691949 1.075606 1.364555 6 1 0 -1.215817 1.979294 -0.040681 7 1 0 -2.081798 -0.921183 1.648060 8 1 0 -2.673560 -1.824042 0.177215 9 6 0 1.517565 -0.121928 0.202576 10 1 0 1.572772 -0.234788 1.272114 11 6 0 2.121943 -0.992811 -0.576698 12 6 0 0.722233 1.065810 -0.280081 13 1 0 2.082928 -0.918656 -1.648038 14 1 0 2.675808 -1.820745 -0.177171 15 1 0 0.690622 1.076426 -1.364582 16 1 0 1.213372 1.980796 0.040632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076893 0.000000 3 C 1.508718 2.196425 0.000000 4 C 1.315667 2.072268 2.507008 0.000000 5 H 2.139128 3.074026 1.085013 2.636510 0.000000 6 H 2.130775 2.560183 1.086864 3.170004 1.750936 7 H 2.092650 3.042240 2.767833 1.074611 2.449330 8 H 2.090865 2.415031 3.487011 1.073249 3.707359 9 C 3.061900 3.425819 2.537164 3.760328 2.768796 10 H 3.425822 4.045450 2.818957 3.834578 2.618137 11 C 3.760325 3.834572 3.614570 4.396653 3.995598 12 C 2.537164 2.818956 1.550494 3.614571 2.169063 13 H 3.960252 3.737417 3.940613 4.756689 4.555517 14 H 4.523642 4.664312 4.482383 4.925057 4.701867 15 H 2.768797 2.618136 2.169063 3.995599 3.059361 16 H 3.456253 3.794973 2.155877 4.501264 2.490460 6 7 8 9 10 6 H 0.000000 7 H 3.466199 0.000000 8 H 4.078953 1.824479 0.000000 9 C 3.456253 3.960258 4.523645 0.000000 10 H 3.794973 3.737426 4.664319 1.076893 0.000000 11 C 4.501263 4.756692 4.925057 1.315667 2.072268 12 C 2.155877 3.940616 4.482385 1.508718 2.196425 13 H 4.675835 5.311234 5.174501 2.092650 3.042240 14 H 5.440926 5.174504 5.361096 2.090865 2.415031 15 H 2.490460 4.555520 4.701869 2.139128 3.074026 16 H 2.430550 4.675837 5.440927 2.130775 2.560181 11 12 13 14 15 11 C 0.000000 12 C 2.507008 0.000000 13 H 1.074611 2.767833 0.000000 14 H 1.073249 3.487011 1.824478 0.000000 15 H 2.636510 1.085013 2.449330 3.707359 0.000000 16 H 3.170005 1.086864 3.466201 4.078954 1.750936 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 -1.457308 -0.112794 -0.469103 2 1 0 -1.321440 -0.225704 -1.531407 3 6 0 -0.761162 1.075441 0.147102 4 6 0 -2.190064 -0.984037 0.190429 5 1 0 -0.922846 1.086091 1.219948 6 1 0 -1.188022 1.990119 -0.255922 7 1 0 -2.342164 -0.909842 1.251631 8 1 0 -2.663585 -1.812318 -0.301092 9 6 0 1.457310 -0.112793 0.469104 10 1 0 1.321444 -0.225700 1.531408 11 6 0 2.190062 -0.984040 -0.190428 12 6 0 0.761164 1.075441 -0.147103 13 1 0 2.342159 -0.909848 -1.251631 14 1 0 2.663583 -1.812320 0.301093 15 1 0 0.922848 1.086090 -1.219950 16 1 0 1.188023 1.990120 0.255920 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7489643 2.1849761 1.7826490 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 218.7203700751 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.691663292 A.U. after 10 cycles Convg = 0.7450D-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 0.000220847 0.000099999 -0.000004724 2 1 -0.000099728 0.000083551 0.000044510 3 6 -0.000119085 -0.000139147 0.000160142 4 6 0.000320586 -0.000125403 0.000039338 5 1 -0.000155800 -0.000143037 -0.000033734 6 1 -0.000023494 0.000077534 0.000004676 7 1 -0.000136836 0.000115183 -0.000020721 8 1 -0.000108651 0.000031269 0.000008091 9 6 -0.000220997 0.000099678 0.000004750 10 1 0.000099635 0.000083662 -0.000044520 11 6 -0.000320425 -0.000125821 -0.000039339 12 6 0.000119265 -0.000138975 -0.000160151 13 1 0.000136695 0.000115365 0.000020719 14 1 0.000108626 0.000031415 -0.000008088 15 1 0.000155968 -0.000142845 0.000033740 16 1 0.000023393 0.000077574 -0.000004689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320586 RMS 0.000121565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000285723 RMS 0.000091177 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -3.35D-05 DEPred=-3.38D-05 R= 9.92D-01 SS= 1.41D+00 RLast= 1.03D-01 DXNew= 2.9022D+00 3.0930D-01 Trust test= 9.92D-01 RLast= 1.03D-01 DXMaxT set to 1.73D+00 Eigenvalues --- 0.00117 0.00399 0.00661 0.01725 0.02104 Eigenvalues --- 0.03199 0.03199 0.03302 0.03678 0.04123 Eigenvalues --- 0.04773 0.05422 0.05785 0.09227 0.10036 Eigenvalues --- 0.12761 0.12972 0.15869 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16052 0.19700 0.21963 Eigenvalues --- 0.22000 0.26882 0.31141 0.31557 0.34510 Eigenvalues --- 0.35391 0.35499 0.35507 0.36166 0.36417 Eigenvalues --- 0.36513 0.36788 0.36811 0.36822 0.37145 Eigenvalues --- 0.62923 0.630071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.75346796D-06. DIIS coeffs: 0.75777 0.26480 -0.05942 -0.01138 0.04824 Iteration 1 RMS(Cart)= 0.00814577 RMS(Int)= 0.00003120 Iteration 2 RMS(Cart)= 0.00003754 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03503 -0.00005 0.00015 -0.00027 -0.00013 2.03490 R2 2.85106 -0.00029 -0.00023 -0.00047 -0.00070 2.85036 R3 2.48625 -0.00003 -0.00015 0.00013 -0.00001 2.48624 R4 2.05038 -0.00004 -0.00002 -0.00009 -0.00011 2.05027 R5 2.05388 0.00007 -0.00006 0.00017 0.00010 2.05398 R6 2.93001 0.00017 0.00076 0.00006 0.00082 2.93083 R7 2.03072 -0.00002 0.00003 -0.00010 -0.00008 2.03065 R8 2.02815 0.00003 0.00000 0.00007 0.00006 2.02821 R9 2.03503 -0.00005 0.00015 -0.00027 -0.00013 2.03490 R10 2.48625 -0.00003 -0.00015 0.00013 -0.00001 2.48624 R11 2.85106 -0.00029 -0.00023 -0.00047 -0.00070 2.85036 R12 2.03072 -0.00002 0.00003 -0.00010 -0.00008 2.03065 R13 2.02815 0.00003 0.00000 0.00007 0.00006 2.02821 R14 2.05038 -0.00004 -0.00002 -0.00009 -0.00011 2.05027 R15 2.05388 0.00007 -0.00006 0.00017 0.00010 2.05398 A1 2.01225 0.00006 -0.00066 0.00116 0.00049 2.01274 A2 2.08902 0.00008 -0.00015 0.00049 0.00034 2.08936 A3 2.18191 -0.00014 0.00082 -0.00164 -0.00083 2.18108 A4 1.92072 -0.00013 -0.00002 -0.00096 -0.00098 1.91974 A5 1.90725 0.00003 0.00025 -0.00005 0.00020 1.90744 A6 1.95577 -0.00004 -0.00094 0.00050 -0.00045 1.95532 A7 1.87535 -0.00001 -0.00007 0.00031 0.00024 1.87559 A8 1.91127 0.00015 0.00004 0.00076 0.00081 1.91208 A9 1.89151 -0.00001 0.00078 -0.00056 0.00022 1.89173 A10 2.12721 -0.00004 -0.00017 -0.00004 -0.00021 2.12700 A11 2.12611 0.00004 0.00013 0.00010 0.00023 2.12633 A12 2.02985 0.00000 0.00005 -0.00004 0.00001 2.02985 A13 2.08902 0.00008 -0.00015 0.00049 0.00034 2.08936 A14 2.01225 0.00006 -0.00066 0.00116 0.00049 2.01274 A15 2.18191 -0.00014 0.00082 -0.00164 -0.00083 2.18108 A16 2.12721 -0.00004 -0.00017 -0.00004 -0.00021 2.12700 A17 2.12611 0.00004 0.00013 0.00010 0.00023 2.12633 A18 2.02985 0.00000 0.00005 -0.00004 0.00001 2.02985 A19 1.95577 -0.00004 -0.00094 0.00050 -0.00045 1.95532 A20 1.91127 0.00015 0.00004 0.00076 0.00081 1.91208 A21 1.89151 -0.00001 0.00078 -0.00056 0.00022 1.89173 A22 1.92072 -0.00013 -0.00002 -0.00096 -0.00098 1.91974 A23 1.90725 0.00003 0.00025 -0.00005 0.00020 1.90744 A24 1.87535 -0.00001 -0.00007 0.00031 0.00024 1.87559 D1 -3.10423 -0.00008 -0.00979 0.00083 -0.00896 -3.11319 D2 1.12361 -0.00002 -0.00985 0.00105 -0.00880 1.11481 D3 -0.97317 0.00000 -0.01038 0.00147 -0.00892 -0.98209 D4 0.03634 -0.00002 -0.00853 0.00090 -0.00762 0.02872 D5 -2.01900 0.00005 -0.00858 0.00112 -0.00746 -2.02646 D6 2.16741 0.00006 -0.00911 0.00154 -0.00758 2.15983 D7 3.13250 0.00019 0.00284 0.00157 0.00441 3.13691 D8 -0.00165 -0.00006 0.00058 -0.00159 -0.00101 -0.00266 D9 -0.00804 0.00012 0.00151 0.00150 0.00301 -0.00502 D10 3.14101 -0.00013 -0.00075 -0.00166 -0.00240 3.13860 D11 -1.11048 0.00004 -0.00545 -0.00218 -0.00762 -1.11810 D12 1.02597 -0.00005 -0.00608 -0.00252 -0.00860 1.01737 D13 3.06679 0.00003 -0.00568 -0.00205 -0.00774 3.05905 D14 1.02597 -0.00005 -0.00608 -0.00252 -0.00860 1.01737 D15 -3.12077 -0.00013 -0.00670 -0.00287 -0.00957 -3.13034 D16 -1.07995 -0.00006 -0.00631 -0.00240 -0.00871 -1.08866 D17 3.06679 0.00003 -0.00568 -0.00205 -0.00774 3.05905 D18 -1.07995 -0.00006 -0.00631 -0.00240 -0.00871 -1.08866 D19 0.96087 0.00001 -0.00591 -0.00193 -0.00785 0.95302 D20 3.13250 0.00019 0.00284 0.00157 0.00441 3.13691 D21 -0.00165 -0.00006 0.00058 -0.00159 -0.00101 -0.00266 D22 -0.00803 0.00012 0.00151 0.00150 0.00301 -0.00502 D23 3.14101 -0.00013 -0.00075 -0.00166 -0.00240 3.13860 D24 -0.97317 0.00000 -0.01038 0.00147 -0.00892 -0.98209 D25 -3.10423 -0.00008 -0.00979 0.00083 -0.00896 -3.11319 D26 1.12360 -0.00002 -0.00985 0.00105 -0.00880 1.11481 D27 2.16740 0.00006 -0.00911 0.00154 -0.00758 2.15982 D28 0.03634 -0.00002 -0.00853 0.00090 -0.00762 0.02872 D29 -2.01901 0.00005 -0.00858 0.00112 -0.00746 -2.02646 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.021800 0.001800 NO RMS Displacement 0.008150 0.001200 NO Predicted change in Energy=-4.019811D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518755 -0.120720 -0.205226 2 1 0 -1.582377 -0.225239 -1.275076 3 6 0 -0.723434 1.065115 0.280950 4 6 0 -2.115132 -0.998606 0.572340 5 1 0 -0.691474 1.070901 1.365419 6 1 0 -1.214985 1.981329 -0.035783 7 1 0 -2.070614 -0.930081 1.643800 8 1 0 -2.671635 -1.824081 0.171302 9 6 0 1.518903 -0.118839 0.205229 10 1 0 1.582657 -0.223252 1.275081 11 6 0 2.116362 -0.996010 -0.572315 12 6 0 0.722119 1.066001 -0.280977 13 1 0 2.071757 -0.927567 -1.643777 14 1 0 2.673883 -1.820786 -0.171257 15 1 0 0.690152 1.071720 -1.365447 16 1 0 1.212538 1.982829 0.035734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.508346 2.196364 0.000000 4 C 1.315659 2.072407 2.506128 0.000000 5 H 2.138055 3.073419 1.084956 2.634130 0.000000 6 H 2.130633 2.557297 1.086918 3.171765 1.751089 7 H 2.092489 3.042205 2.766417 1.074571 2.446109 8 H 2.091016 2.415530 3.486397 1.073282 3.705115 9 C 3.065264 3.438104 2.536840 3.756990 2.765374 10 H 3.438106 4.064572 2.822453 3.843001 2.618141 11 C 3.756988 3.842997 3.611196 4.383581 3.988844 12 C 2.536840 2.822452 1.550930 3.611197 2.169998 13 H 3.951228 3.739238 3.935537 4.737748 4.548031 14 H 4.524333 4.677600 4.480478 4.915647 4.695622 15 H 2.765374 2.618141 2.169998 3.988845 3.060477 16 H 3.455856 3.795437 2.156459 4.500032 2.494983 6 7 8 9 10 6 H 0.000000 7 H 3.468344 0.000000 8 H 4.079934 1.824476 0.000000 9 C 3.455856 3.951232 4.524335 0.000000 10 H 3.795437 3.739244 4.677604 1.076825 0.000000 11 C 4.500032 4.737750 4.915646 1.315659 2.072407 12 C 2.156460 3.935538 4.480479 1.508346 2.196364 13 H 4.674398 5.288422 5.157326 2.092489 3.042205 14 H 5.440380 5.157329 5.356484 2.091016 2.415530 15 H 2.494983 4.548032 4.695623 2.138055 3.073419 16 H 2.428577 4.674399 5.440381 2.130633 2.557296 11 12 13 14 15 11 C 0.000000 12 C 2.506128 0.000000 13 H 1.074571 2.766417 0.000000 14 H 1.073282 3.486397 1.824476 0.000000 15 H 2.634130 1.084956 2.446109 3.705115 0.000000 16 H 3.171766 1.086918 3.468345 4.079934 1.751089 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 -1.459210 -0.109724 -0.468684 2 1 0 -1.334086 -0.214191 -1.533100 3 6 0 -0.760876 1.075614 0.149710 4 6 0 -2.183365 -0.987251 0.192001 5 1 0 -0.919798 1.081367 1.222948 6 1 0 -1.188633 1.992135 -0.248291 7 1 0 -2.327601 -0.918766 1.254643 8 1 0 -2.661319 -1.812378 -0.300607 9 6 0 1.459211 -0.109723 0.468684 10 1 0 1.334089 -0.214188 1.533101 11 6 0 2.183364 -0.987253 -0.192000 12 6 0 0.760877 1.075614 -0.149710 13 1 0 2.327598 -0.918770 -1.254643 14 1 0 2.661318 -1.812379 0.300608 15 1 0 0.919798 1.081367 -1.222948 16 1 0 1.188633 1.992136 0.248289 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7346328 2.1909143 1.7859253 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 218.7658066402 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.691666669 A.U. after 9 cycles Convg = 0.6947D-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 0.000034215 0.000017870 0.000066530 2 1 0.000000137 0.000000381 0.000004741 3 6 0.000013512 -0.000030211 -0.000049336 4 6 -0.000091379 0.000043260 -0.000053684 5 1 0.000006224 -0.000028100 -0.000016529 6 1 -0.000004310 0.000031640 0.000009611 7 1 0.000021608 -0.000005561 0.000007352 8 1 0.000022864 -0.000029282 0.000012290 9 6 -0.000034215 0.000017811 -0.000066550 10 1 -0.000000144 0.000000366 -0.000004735 11 6 0.000091323 0.000043403 0.000053697 12 6 -0.000013511 -0.000030213 0.000049347 13 1 -0.000021608 -0.000005588 -0.000007352 14 1 -0.000022823 -0.000029315 -0.000012284 15 1 -0.000006193 -0.000028113 0.000016518 16 1 0.000004302 0.000031652 -0.000009616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091379 RMS 0.000033461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000062329 RMS 0.000020211 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -3.38D-06 DEPred=-4.02D-06 R= 8.40D-01 SS= 1.41D+00 RLast= 3.91D-02 DXNew= 2.9022D+00 1.1719D-01 Trust test= 8.40D-01 RLast= 3.91D-02 DXMaxT set to 1.73D+00 Eigenvalues --- 0.00126 0.00399 0.00661 0.01725 0.02079 Eigenvalues --- 0.03199 0.03199 0.03302 0.04126 0.04362 Eigenvalues --- 0.04816 0.05421 0.05785 0.09225 0.10053 Eigenvalues --- 0.12759 0.12785 0.15821 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.19569 0.21963 Eigenvalues --- 0.22000 0.27315 0.30526 0.31557 0.34621 Eigenvalues --- 0.35391 0.35497 0.35507 0.36171 0.36417 Eigenvalues --- 0.36554 0.36788 0.36811 0.36813 0.37163 Eigenvalues --- 0.62923 0.630071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.02282572D-08. DIIS coeffs: 0.94445 0.04865 0.00775 0.01489 -0.01575 Iteration 1 RMS(Cart)= 0.00329780 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03490 0.00000 0.00003 -0.00004 -0.00001 2.03489 R2 2.85036 -0.00003 -0.00003 -0.00008 -0.00012 2.85024 R3 2.48624 0.00000 -0.00003 0.00001 -0.00001 2.48622 R4 2.05027 -0.00002 0.00002 -0.00005 -0.00003 2.05024 R5 2.05398 0.00003 0.00002 0.00008 0.00010 2.05408 R6 2.93083 -0.00001 -0.00021 -0.00002 -0.00023 2.93060 R7 2.03065 0.00001 0.00003 0.00000 0.00003 2.03068 R8 2.02821 0.00001 -0.00001 0.00002 0.00001 2.02822 R9 2.03490 0.00000 0.00003 -0.00004 -0.00001 2.03489 R10 2.48624 0.00000 -0.00003 0.00001 -0.00001 2.48622 R11 2.85036 -0.00003 -0.00003 -0.00008 -0.00012 2.85024 R12 2.03065 0.00001 0.00003 0.00000 0.00003 2.03068 R13 2.02821 0.00001 -0.00001 0.00002 0.00001 2.02822 R14 2.05027 -0.00002 0.00002 -0.00005 -0.00003 2.05024 R15 2.05398 0.00003 0.00002 0.00008 0.00010 2.05408 A1 2.01274 -0.00002 -0.00014 0.00008 -0.00006 2.01269 A2 2.08936 -0.00002 0.00000 -0.00001 -0.00001 2.08935 A3 2.18108 0.00003 0.00014 -0.00008 0.00007 2.18115 A4 1.91974 -0.00002 -0.00009 -0.00024 -0.00033 1.91941 A5 1.90744 -0.00001 0.00000 0.00015 0.00015 1.90759 A6 1.95532 0.00006 -0.00020 0.00026 0.00006 1.95538 A7 1.87559 0.00001 -0.00003 0.00002 -0.00001 1.87559 A8 1.91208 -0.00001 0.00005 -0.00006 -0.00001 1.91207 A9 1.89173 -0.00002 0.00028 -0.00014 0.00014 1.89187 A10 2.12700 -0.00002 0.00000 -0.00013 -0.00013 2.12687 A11 2.12633 0.00003 -0.00001 0.00019 0.00018 2.12651 A12 2.02985 -0.00001 0.00001 -0.00006 -0.00005 2.02980 A13 2.08936 -0.00002 0.00000 -0.00001 -0.00001 2.08935 A14 2.01274 -0.00002 -0.00014 0.00008 -0.00006 2.01269 A15 2.18108 0.00003 0.00014 -0.00008 0.00007 2.18115 A16 2.12700 -0.00002 0.00000 -0.00013 -0.00013 2.12687 A17 2.12633 0.00003 -0.00001 0.00019 0.00018 2.12651 A18 2.02985 -0.00001 0.00001 -0.00006 -0.00005 2.02980 A19 1.95532 0.00006 -0.00020 0.00026 0.00006 1.95538 A20 1.91208 -0.00001 0.00005 -0.00006 -0.00001 1.91207 A21 1.89173 -0.00002 0.00028 -0.00014 0.00014 1.89187 A22 1.91974 -0.00002 -0.00009 -0.00024 -0.00033 1.91941 A23 1.90744 -0.00001 0.00000 0.00015 0.00015 1.90759 A24 1.87559 0.00001 -0.00003 0.00002 -0.00001 1.87559 D1 -3.11319 0.00000 0.00403 0.00008 0.00411 -3.10908 D2 1.11481 0.00001 0.00412 0.00010 0.00422 1.11903 D3 -0.98209 0.00001 0.00389 0.00001 0.00390 -0.97818 D4 0.02872 0.00001 0.00390 0.00058 0.00448 0.03320 D5 -2.02646 0.00001 0.00399 0.00060 0.00459 -2.02187 D6 2.15983 0.00001 0.00376 0.00051 0.00427 2.16410 D7 3.13691 -0.00002 -0.00033 0.00007 -0.00025 3.13666 D8 -0.00266 0.00003 -0.00001 0.00086 0.00085 -0.00180 D9 -0.00502 -0.00002 -0.00019 -0.00045 -0.00064 -0.00566 D10 3.13860 0.00003 0.00013 0.00034 0.00047 3.13907 D11 -1.11810 0.00000 0.00110 -0.00125 -0.00014 -1.11824 D12 1.01737 0.00000 0.00088 -0.00142 -0.00053 1.01684 D13 3.05905 -0.00001 0.00104 -0.00150 -0.00046 3.05859 D14 1.01737 0.00000 0.00088 -0.00142 -0.00053 1.01684 D15 -3.13034 0.00000 0.00067 -0.00158 -0.00092 -3.13126 D16 -1.08866 -0.00001 0.00082 -0.00167 -0.00085 -1.08951 D17 3.05905 -0.00001 0.00104 -0.00150 -0.00046 3.05859 D18 -1.08866 -0.00001 0.00082 -0.00167 -0.00085 -1.08951 D19 0.95302 -0.00002 0.00097 -0.00175 -0.00078 0.95224 D20 3.13691 -0.00002 -0.00033 0.00007 -0.00025 3.13666 D21 -0.00266 0.00003 -0.00001 0.00086 0.00085 -0.00180 D22 -0.00502 -0.00002 -0.00019 -0.00045 -0.00064 -0.00566 D23 3.13860 0.00003 0.00013 0.00034 0.00047 3.13907 D24 -0.98209 0.00001 0.00389 0.00001 0.00390 -0.97818 D25 -3.11319 0.00000 0.00403 0.00008 0.00411 -3.10908 D26 1.11481 0.00001 0.00412 0.00010 0.00422 1.11903 D27 2.15982 0.00001 0.00376 0.00051 0.00428 2.16410 D28 0.02872 0.00001 0.00390 0.00058 0.00448 0.03320 D29 -2.02646 0.00001 0.00399 0.00060 0.00459 -2.02187 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.011001 0.001800 NO RMS Displacement 0.003297 0.001200 NO Predicted change in Energy=-2.981000D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518893 -0.121548 -0.204319 2 1 0 -1.580035 -0.228085 -1.274108 3 6 0 -0.723202 1.064158 0.281377 4 6 0 -2.118673 -0.996890 0.573485 5 1 0 -0.690559 1.069474 1.365813 6 1 0 -1.214974 1.980557 -0.034659 7 1 0 -2.076436 -0.926333 1.644923 8 1 0 -2.674963 -1.822720 0.172873 9 6 0 1.519043 -0.119667 0.204321 10 1 0 1.580318 -0.226101 1.274114 11 6 0 2.119901 -0.994289 -0.573461 12 6 0 0.721888 1.065043 -0.281404 13 1 0 2.077575 -0.923812 -1.644900 14 1 0 2.677210 -1.819422 -0.172828 15 1 0 0.689238 1.070292 -1.365840 16 1 0 1.212528 1.982057 0.034609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076818 0.000000 3 C 1.508285 2.196267 0.000000 4 C 1.315652 2.072389 2.506110 0.000000 5 H 2.137752 3.073111 1.084940 2.633848 0.000000 6 H 2.130727 2.558829 1.086971 3.170443 1.751115 7 H 2.092421 3.042155 2.766325 1.074588 2.445773 8 H 2.091114 2.415675 3.486432 1.073286 3.704829 9 C 3.065297 3.435374 2.536738 3.760156 2.765042 10 H 3.435375 4.059713 2.820726 3.842854 2.616066 11 C 3.760155 3.842851 3.612643 4.391014 3.989810 12 C 2.536738 2.820726 1.550809 3.612643 2.169873 13 H 3.956449 3.741609 3.937883 4.747112 4.549741 14 H 4.526704 4.676463 4.481532 4.922807 4.696275 15 H 2.765042 2.616066 2.169873 3.989811 3.060354 16 H 3.455851 3.794190 2.156499 4.501268 2.495326 6 7 8 9 10 6 H 0.000000 7 H 3.465995 0.000000 8 H 4.079161 1.824466 0.000000 9 C 3.455851 3.956451 4.526705 0.000000 10 H 3.794191 3.741613 4.676466 1.076818 0.000000 11 C 4.501268 4.747113 4.922807 1.315652 2.072389 12 C 2.156499 3.937884 4.481533 1.508285 2.196267 13 H 4.676443 5.298938 5.167103 2.092421 3.042155 14 H 5.441326 5.167104 5.363326 2.091114 2.415675 15 H 2.495326 4.549742 4.696276 2.137752 3.073111 16 H 2.428491 4.676444 5.441326 2.130727 2.558828 11 12 13 14 15 11 C 0.000000 12 C 2.506110 0.000000 13 H 1.074588 2.766325 0.000000 14 H 1.073286 3.486432 1.824466 0.000000 15 H 2.633848 1.084940 2.445773 3.704829 0.000000 16 H 3.170443 1.086971 3.465996 4.079162 1.751115 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 -1.459208 -0.110537 -0.468745 2 1 0 -1.330976 -0.217023 -1.532585 3 6 0 -0.760819 1.074671 0.149686 4 6 0 -2.187174 -0.985519 0.191113 5 1 0 -0.919746 1.079955 1.222909 6 1 0 -1.188662 1.991378 -0.247939 7 1 0 -2.334327 -0.915001 1.253240 8 1 0 -2.664679 -1.811000 -0.301343 9 6 0 1.459209 -0.110537 0.468746 10 1 0 1.330978 -0.217021 1.532586 11 6 0 2.187173 -0.985520 -0.191113 12 6 0 0.760820 1.074671 -0.149686 13 1 0 2.334324 -0.915003 -1.253240 14 1 0 2.664677 -1.811001 0.301344 15 1 0 0.919747 1.079954 -1.222910 16 1 0 1.188663 1.991379 0.247938 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7461930 2.1865267 1.7839091 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 218.7431369529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.691666966 A.U. after 9 cycles Convg = 0.2557D-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 -0.000014392 0.000005048 -0.000010633 2 1 -0.000004416 -0.000007464 -0.000001972 3 6 -0.000000124 0.000007241 -0.000003587 4 6 0.000000961 -0.000016818 -0.000003496 5 1 0.000009874 0.000012120 0.000002951 6 1 0.000010910 -0.000005160 0.000001799 7 1 0.000000530 -0.000002546 0.000002772 8 1 -0.000007189 0.000007576 -0.000000951 9 6 0.000014390 0.000005061 0.000010622 10 1 0.000004420 -0.000007463 0.000001975 11 6 -0.000000942 -0.000016811 0.000003500 12 6 0.000000105 0.000007243 0.000003595 13 1 -0.000000527 -0.000002546 -0.000002772 14 1 0.000007184 0.000007584 0.000000952 15 1 -0.000009892 0.000012104 -0.000002955 16 1 -0.000010893 -0.000005168 -0.000001801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016818 RMS 0.000007394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000029172 RMS 0.000010506 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.97D-07 DEPred=-2.98D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.50D-02 DXMaxT set to 1.73D+00 Eigenvalues --- 0.00139 0.00342 0.00661 0.01725 0.02037 Eigenvalues --- 0.03199 0.03199 0.03426 0.04126 0.04378 Eigenvalues --- 0.04878 0.05420 0.05811 0.09225 0.10259 Eigenvalues --- 0.12759 0.12930 0.15654 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16182 0.19333 0.21963 Eigenvalues --- 0.22000 0.26074 0.30785 0.31557 0.34273 Eigenvalues --- 0.35391 0.35480 0.35507 0.36232 0.36417 Eigenvalues --- 0.36702 0.36788 0.36811 0.36815 0.37696 Eigenvalues --- 0.62923 0.630561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.77276745D-08. DIIS coeffs: 0.96207 0.04923 -0.00979 -0.00864 0.00714 Iteration 1 RMS(Cart)= 0.00161908 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03489 0.00000 0.00000 0.00001 0.00001 2.03490 R2 2.85024 0.00003 -0.00002 0.00007 0.00005 2.85029 R3 2.48622 0.00001 0.00000 0.00001 0.00001 2.48623 R4 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R5 2.05408 -0.00001 -0.00001 -0.00001 -0.00002 2.05406 R6 2.93060 0.00000 0.00007 -0.00004 0.00003 2.93063 R7 2.03068 0.00000 0.00000 0.00001 0.00001 2.03068 R8 2.02822 0.00000 0.00000 -0.00001 0.00000 2.02821 R9 2.03489 0.00000 0.00000 0.00001 0.00001 2.03490 R10 2.48622 0.00001 0.00000 0.00001 0.00001 2.48623 R11 2.85024 0.00003 -0.00002 0.00007 0.00005 2.85029 R12 2.03068 0.00000 0.00000 0.00001 0.00001 2.03068 R13 2.02822 0.00000 0.00000 -0.00001 0.00000 2.02821 R14 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R15 2.05408 -0.00001 -0.00001 -0.00001 -0.00002 2.05406 A1 2.01269 0.00000 0.00002 0.00002 0.00004 2.01273 A2 2.08935 -0.00002 0.00000 -0.00008 -0.00007 2.08928 A3 2.18115 0.00001 -0.00003 0.00006 0.00003 2.18118 A4 1.91941 0.00001 0.00001 0.00012 0.00013 1.91954 A5 1.90759 -0.00001 -0.00001 0.00000 -0.00001 1.90759 A6 1.95538 0.00003 -0.00003 0.00006 0.00003 1.95541 A7 1.87559 0.00000 0.00002 -0.00005 -0.00002 1.87556 A8 1.91207 -0.00002 0.00001 -0.00009 -0.00008 1.91199 A9 1.89187 -0.00001 0.00000 -0.00005 -0.00005 1.89183 A10 2.12687 0.00000 0.00000 0.00000 0.00000 2.12687 A11 2.12651 0.00000 -0.00001 0.00002 0.00001 2.12652 A12 2.02980 0.00000 0.00001 -0.00001 0.00000 2.02980 A13 2.08935 -0.00002 0.00000 -0.00008 -0.00007 2.08928 A14 2.01269 0.00000 0.00002 0.00002 0.00004 2.01273 A15 2.18115 0.00001 -0.00003 0.00006 0.00003 2.18118 A16 2.12687 0.00000 0.00000 0.00000 0.00000 2.12687 A17 2.12651 0.00000 -0.00001 0.00002 0.00001 2.12652 A18 2.02980 0.00000 0.00001 -0.00001 0.00000 2.02980 A19 1.95538 0.00003 -0.00003 0.00006 0.00003 1.95541 A20 1.91207 -0.00002 0.00001 -0.00009 -0.00008 1.91199 A21 1.89187 -0.00001 0.00000 -0.00005 -0.00005 1.89183 A22 1.91941 0.00001 0.00001 0.00012 0.00013 1.91954 A23 1.90759 -0.00001 -0.00001 0.00000 -0.00001 1.90759 A24 1.87559 0.00000 0.00002 -0.00005 -0.00002 1.87556 D1 -3.10908 0.00000 -0.00116 -0.00013 -0.00129 -3.11037 D2 1.11903 0.00000 -0.00119 -0.00015 -0.00133 1.11770 D3 -0.97818 0.00000 -0.00116 -0.00013 -0.00129 -0.97947 D4 0.03320 0.00000 -0.00133 -0.00002 -0.00136 0.03184 D5 -2.02187 0.00000 -0.00136 -0.00004 -0.00140 -2.02327 D6 2.16410 0.00000 -0.00134 -0.00002 -0.00135 2.16275 D7 3.13666 0.00000 -0.00003 -0.00002 -0.00004 3.13661 D8 -0.00180 -0.00001 -0.00006 -0.00010 -0.00016 -0.00197 D9 -0.00566 0.00000 0.00016 -0.00013 0.00003 -0.00563 D10 3.13907 -0.00001 0.00012 -0.00021 -0.00009 3.13897 D11 -1.11824 -0.00002 -0.00075 -0.00089 -0.00165 -1.11989 D12 1.01684 0.00000 -0.00075 -0.00077 -0.00152 1.01532 D13 3.05859 -0.00001 -0.00072 -0.00090 -0.00162 3.05697 D14 1.01684 0.00000 -0.00075 -0.00077 -0.00152 1.01532 D15 -3.13126 0.00002 -0.00075 -0.00064 -0.00139 -3.13265 D16 -1.08951 0.00000 -0.00072 -0.00078 -0.00150 -1.09100 D17 3.05859 -0.00001 -0.00072 -0.00090 -0.00162 3.05697 D18 -1.08951 0.00000 -0.00072 -0.00078 -0.00150 -1.09100 D19 0.95224 -0.00001 -0.00069 -0.00091 -0.00160 0.95064 D20 3.13666 0.00000 -0.00003 -0.00002 -0.00004 3.13661 D21 -0.00180 -0.00001 -0.00006 -0.00010 -0.00016 -0.00197 D22 -0.00566 0.00000 0.00016 -0.00013 0.00003 -0.00563 D23 3.13907 -0.00001 0.00012 -0.00021 -0.00009 3.13897 D24 -0.97818 0.00000 -0.00116 -0.00013 -0.00129 -0.97947 D25 -3.10908 0.00000 -0.00116 -0.00013 -0.00129 -3.11038 D26 1.11903 0.00000 -0.00119 -0.00015 -0.00133 1.11770 D27 2.16410 0.00000 -0.00134 -0.00002 -0.00135 2.16275 D28 0.03320 0.00000 -0.00133 -0.00002 -0.00136 0.03184 D29 -2.02187 0.00000 -0.00136 -0.00004 -0.00140 -2.02327 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004085 0.001800 NO RMS Displacement 0.001619 0.001200 NO Predicted change in Energy=-4.423691D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519367 -0.120879 -0.204741 2 1 0 -1.581955 -0.225925 -1.274598 3 6 0 -0.723123 1.064222 0.281602 4 6 0 -2.117982 -0.997455 0.572582 5 1 0 -0.690053 1.068826 1.366028 6 1 0 -1.214676 1.981005 -0.033621 7 1 0 -2.074298 -0.928475 1.644067 8 1 0 -2.674800 -1.822704 0.171511 9 6 0 1.519515 -0.118998 0.204744 10 1 0 1.582234 -0.223939 1.274603 11 6 0 2.119210 -0.994855 -0.572558 12 6 0 0.721808 1.065107 -0.281629 13 1 0 2.075441 -0.925956 -1.644045 14 1 0 2.677047 -1.819406 -0.171466 15 1 0 0.688733 1.069643 -1.366055 16 1 0 1.212229 1.982504 0.033571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076821 0.000000 3 C 1.508310 2.196322 0.000000 4 C 1.315658 2.072355 2.506155 0.000000 5 H 2.137868 3.073235 1.084940 2.634019 0.000000 6 H 2.130736 2.558408 1.086959 3.170909 1.751090 7 H 2.092428 3.042135 2.766374 1.074592 2.445946 8 H 2.091124 2.415625 3.486475 1.073285 3.705002 9 C 3.066348 3.437878 2.536798 3.760103 2.764362 10 H 3.437879 4.063314 2.821361 3.844835 2.615891 11 C 3.760102 3.844833 3.612235 4.389208 3.988590 12 C 2.536798 2.821361 1.550824 3.612236 2.169825 13 H 3.955046 3.742069 3.937116 4.743768 4.548367 14 H 4.527250 4.679229 4.481264 4.921535 4.695011 15 H 2.764362 2.615891 2.169825 3.988591 3.060282 16 H 3.455811 3.794197 2.156467 4.501221 2.495781 6 7 8 9 10 6 H 0.000000 7 H 3.466794 0.000000 8 H 4.079490 1.824465 0.000000 9 C 3.455811 3.955047 4.527250 0.000000 10 H 3.794197 3.742072 4.679231 1.076821 0.000000 11 C 4.501221 4.743769 4.921535 1.315658 2.072355 12 C 2.156467 3.937116 4.481265 1.508310 2.196322 13 H 4.676404 5.294527 5.163834 2.092428 3.042135 14 H 5.441289 5.163835 5.362826 2.091124 2.415625 15 H 2.495781 4.548368 4.695011 2.137868 3.073235 16 H 2.427836 4.676404 5.441289 2.130736 2.558408 11 12 13 14 15 11 C 0.000000 12 C 2.506155 0.000000 13 H 1.074592 2.766374 0.000000 14 H 1.073285 3.486475 1.824465 0.000000 15 H 2.634019 1.084940 2.445946 3.705002 0.000000 16 H 3.170910 1.086959 3.466794 4.079491 1.751090 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 -1.459821 -0.109905 -0.468557 2 1 0 -1.333501 -0.214898 -1.532776 3 6 0 -0.760710 1.074699 0.150280 4 6 0 -2.186244 -0.986121 0.191376 5 1 0 -0.918709 1.079270 1.223644 6 1 0 -1.188668 1.991789 -0.246304 7 1 0 -2.331482 -0.917180 1.253873 8 1 0 -2.664420 -1.811021 -0.301400 9 6 0 1.459821 -0.109904 0.468557 10 1 0 1.333502 -0.214897 1.532777 11 6 0 2.186244 -0.986121 -0.191376 12 6 0 0.760710 1.074699 -0.150280 13 1 0 2.331481 -0.917182 -1.253873 14 1 0 2.664420 -1.811021 0.301400 15 1 0 0.918710 1.079269 -1.223644 16 1 0 1.188668 1.991789 0.246304 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7434317 2.1871845 1.7841948 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 218.7427010194 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.691667015 A.U. after 9 cycles Convg = 0.1404D-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 -0.000005655 -0.000000810 0.000012622 2 1 0.000000003 0.000003184 -0.000002615 3 6 0.000003130 -0.000002202 -0.000004780 4 6 -0.000002238 0.000001730 0.000001430 5 1 -0.000002459 0.000001699 0.000002723 6 1 0.000000992 -0.000003619 -0.000003148 7 1 -0.000000910 -0.000001778 -0.000000800 8 1 -0.000000136 0.000001794 -0.000002562 9 6 0.000005657 -0.000000806 -0.000012625 10 1 -0.000000010 0.000003181 0.000002616 11 6 0.000002239 0.000001738 -0.000001428 12 6 -0.000003130 -0.000002209 0.000004784 13 1 0.000000911 -0.000001778 0.000000800 14 1 0.000000135 0.000001794 0.000002562 15 1 0.000002454 0.000001700 -0.000002724 16 1 -0.000000984 -0.000003619 0.000003147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012625 RMS 0.000003602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000021910 RMS 0.000005744 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -4.89D-08 DEPred=-4.42D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 6.57D-03 DXMaxT set to 1.73D+00 Eigenvalues --- 0.00152 0.00340 0.00661 0.01725 0.01999 Eigenvalues --- 0.03199 0.03199 0.03339 0.04125 0.04301 Eigenvalues --- 0.04710 0.05421 0.05620 0.09225 0.10410 Eigenvalues --- 0.12759 0.13072 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16119 0.16182 0.19589 0.21963 Eigenvalues --- 0.22000 0.23740 0.30968 0.31557 0.33791 Eigenvalues --- 0.35391 0.35499 0.35507 0.36058 0.36417 Eigenvalues --- 0.36457 0.36788 0.36811 0.36824 0.36988 Eigenvalues --- 0.62923 0.631041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.05568 0.00667 -0.05151 -0.00496 -0.00589 Iteration 1 RMS(Cart)= 0.00035328 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03490 0.00000 -0.00001 0.00001 0.00001 2.03490 R2 2.85029 0.00000 0.00000 -0.00001 -0.00001 2.85029 R3 2.48623 0.00000 0.00000 0.00000 0.00000 2.48624 R4 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R5 2.05406 0.00000 0.00001 -0.00001 0.00000 2.05405 R6 2.93063 0.00001 0.00000 -0.00001 -0.00001 2.93063 R7 2.03068 0.00000 0.00000 0.00000 0.00000 2.03069 R8 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R9 2.03490 0.00000 -0.00001 0.00001 0.00001 2.03490 R10 2.48623 0.00000 0.00000 0.00000 0.00000 2.48624 R11 2.85029 0.00000 0.00000 -0.00001 -0.00001 2.85029 R12 2.03068 0.00000 0.00000 0.00000 0.00000 2.03069 R13 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R14 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R15 2.05406 0.00000 0.00001 -0.00001 0.00000 2.05405 A1 2.01273 -0.00001 0.00003 -0.00006 -0.00003 2.01270 A2 2.08928 0.00000 0.00000 -0.00001 -0.00001 2.08927 A3 2.18118 0.00001 -0.00003 0.00007 0.00004 2.18122 A4 1.91954 -0.00001 -0.00001 0.00001 0.00000 1.91954 A5 1.90759 -0.00001 -0.00001 -0.00005 -0.00006 1.90753 A6 1.95541 0.00002 0.00005 0.00004 0.00009 1.95550 A7 1.87556 0.00000 0.00000 -0.00001 -0.00001 1.87556 A8 1.91199 0.00000 0.00000 0.00003 0.00003 1.91201 A9 1.89183 -0.00001 -0.00003 -0.00003 -0.00006 1.89177 A10 2.12687 0.00000 -0.00001 0.00003 0.00002 2.12689 A11 2.12652 -0.00001 0.00001 -0.00004 -0.00003 2.12649 A12 2.02980 0.00000 -0.00001 0.00001 0.00000 2.02980 A13 2.08928 0.00000 0.00000 -0.00001 -0.00001 2.08927 A14 2.01273 -0.00001 0.00003 -0.00006 -0.00003 2.01270 A15 2.18118 0.00001 -0.00003 0.00007 0.00004 2.18122 A16 2.12687 0.00000 -0.00001 0.00003 0.00002 2.12689 A17 2.12652 -0.00001 0.00001 -0.00004 -0.00003 2.12649 A18 2.02980 0.00000 -0.00001 0.00001 0.00000 2.02980 A19 1.95541 0.00002 0.00005 0.00004 0.00009 1.95550 A20 1.91199 0.00000 0.00000 0.00003 0.00003 1.91201 A21 1.89183 -0.00001 -0.00003 -0.00003 -0.00006 1.89177 A22 1.91954 -0.00001 -0.00001 0.00001 0.00000 1.91954 A23 1.90759 -0.00001 -0.00001 -0.00005 -0.00006 1.90753 A24 1.87556 0.00000 0.00000 -0.00001 -0.00001 1.87556 D1 -3.11037 0.00000 0.00010 0.00002 0.00012 -3.11025 D2 1.11770 0.00000 0.00011 0.00005 0.00016 1.11786 D3 -0.97947 0.00000 0.00012 0.00010 0.00022 -0.97925 D4 0.03184 0.00000 0.00012 0.00012 0.00024 0.03208 D5 -2.02327 0.00000 0.00013 0.00015 0.00028 -2.02299 D6 2.16275 0.00001 0.00014 0.00019 0.00033 2.16308 D7 3.13661 0.00000 -0.00002 0.00004 0.00002 3.13664 D8 -0.00197 0.00000 0.00003 -0.00004 -0.00001 -0.00198 D9 -0.00563 0.00000 -0.00003 -0.00006 -0.00009 -0.00572 D10 3.13897 0.00000 0.00001 -0.00014 -0.00013 3.13885 D11 -1.11989 -0.00001 -0.00003 -0.00006 -0.00009 -1.11998 D12 1.01532 0.00000 -0.00001 0.00001 0.00000 1.01532 D13 3.05697 0.00000 -0.00003 0.00000 -0.00003 3.05694 D14 1.01532 0.00000 -0.00001 0.00001 0.00000 1.01532 D15 -3.13265 0.00000 0.00000 0.00007 0.00008 -3.13257 D16 -1.09100 0.00000 -0.00002 0.00007 0.00005 -1.09095 D17 3.05697 0.00000 -0.00003 0.00000 -0.00003 3.05694 D18 -1.09100 0.00000 -0.00002 0.00007 0.00005 -1.09095 D19 0.95064 0.00000 -0.00004 0.00006 0.00003 0.95067 D20 3.13661 0.00000 -0.00002 0.00004 0.00002 3.13664 D21 -0.00197 0.00000 0.00003 -0.00004 -0.00001 -0.00198 D22 -0.00563 0.00000 -0.00003 -0.00006 -0.00009 -0.00572 D23 3.13897 0.00000 0.00001 -0.00014 -0.00013 3.13885 D24 -0.97947 0.00000 0.00012 0.00010 0.00022 -0.97925 D25 -3.11038 0.00000 0.00010 0.00003 0.00012 -3.11025 D26 1.11770 0.00000 0.00011 0.00005 0.00017 1.11786 D27 2.16275 0.00001 0.00014 0.00019 0.00033 2.16308 D28 0.03184 0.00000 0.00012 0.00012 0.00024 0.03208 D29 -2.02327 0.00000 0.00013 0.00015 0.00028 -2.02299 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001157 0.001800 YES RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-6.785890D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(3,5) 1.0849 -DE/DX = 0.0 ! ! R5 R(3,6) 1.087 -DE/DX = 0.0 ! ! R6 R(3,12) 1.5508 -DE/DX = 0.0 ! ! R7 R(4,7) 1.0746 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0733 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3157 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0733 -DE/DX = 0.0 ! ! R14 R(12,15) 1.0849 -DE/DX = 0.0 ! ! R15 R(12,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3209 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.7069 -DE/DX = 0.0 ! ! A3 A(3,1,4) 124.9722 -DE/DX = 0.0 ! ! A4 A(1,3,5) 109.9814 -DE/DX = 0.0 ! ! A5 A(1,3,6) 109.2966 -DE/DX = 0.0 ! ! A6 A(1,3,12) 112.0368 -DE/DX = 0.0 ! ! A7 A(5,3,6) 107.4619 -DE/DX = 0.0 ! ! A8 A(5,3,12) 109.5487 -DE/DX = 0.0 ! ! A9 A(6,3,12) 108.3936 -DE/DX = 0.0 ! ! A10 A(1,4,7) 121.8604 -DE/DX = 0.0 ! ! A11 A(1,4,8) 121.8405 -DE/DX = 0.0 ! ! A12 A(7,4,8) 116.2988 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.7069 -DE/DX = 0.0 ! ! A14 A(10,9,12) 115.3209 -DE/DX = 0.0 ! ! A15 A(11,9,12) 124.9722 -DE/DX = 0.0 ! ! A16 A(9,11,13) 121.8604 -DE/DX = 0.0 ! ! A17 A(9,11,14) 121.8405 -DE/DX = 0.0 ! ! A18 A(13,11,14) 116.2988 -DE/DX = 0.0 ! ! A19 A(3,12,9) 112.0368 -DE/DX = 0.0 ! ! A20 A(3,12,15) 109.5487 -DE/DX = 0.0 ! ! A21 A(3,12,16) 108.3936 -DE/DX = 0.0 ! ! A22 A(9,12,15) 109.9814 -DE/DX = 0.0 ! ! A23 A(9,12,16) 109.2966 -DE/DX = 0.0 ! ! A24 A(15,12,16) 107.4619 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) -178.2113 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 64.0393 -DE/DX = 0.0 ! ! D3 D(2,1,3,12) -56.1195 -DE/DX = 0.0 ! ! D4 D(4,1,3,5) 1.8245 -DE/DX = 0.0 ! ! D5 D(4,1,3,6) -115.9249 -DE/DX = 0.0 ! ! D6 D(4,1,3,12) 123.9164 -DE/DX = 0.0 ! ! D7 D(2,1,4,7) 179.7147 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) -0.1127 -DE/DX = 0.0 ! ! D9 D(3,1,4,7) -0.3226 -DE/DX = 0.0 ! ! D10 D(3,1,4,8) 179.85 -DE/DX = 0.0 ! ! D11 D(1,3,12,9) -64.165 -DE/DX = 0.0 ! ! D12 D(1,3,12,15) 58.1736 -DE/DX = 0.0 ! ! D13 D(1,3,12,16) 175.1514 -DE/DX = 0.0 ! ! D14 D(5,3,12,9) 58.1736 -DE/DX = 0.0 ! ! D15 D(5,3,12,15) -179.4877 -DE/DX = 0.0 ! ! D16 D(5,3,12,16) -62.51 -DE/DX = 0.0 ! ! D17 D(6,3,12,9) 175.1514 -DE/DX = 0.0 ! ! D18 D(6,3,12,15) -62.51 -DE/DX = 0.0 ! ! D19 D(6,3,12,16) 54.4678 -DE/DX = 0.0 ! ! D20 D(10,9,11,13) 179.7147 -DE/DX = 0.0 ! ! D21 D(10,9,11,14) -0.1127 -DE/DX = 0.0 ! ! D22 D(12,9,11,13) -0.3226 -DE/DX = 0.0 ! ! D23 D(12,9,11,14) 179.85 -DE/DX = 0.0 ! ! D24 D(10,9,12,3) -56.1195 -DE/DX = 0.0 ! ! D25 D(10,9,12,15) -178.2114 -DE/DX = 0.0 ! ! D26 D(10,9,12,16) 64.0392 -DE/DX = 0.0 ! ! D27 D(11,9,12,3) 123.9163 -DE/DX = 0.0 ! ! D28 D(11,9,12,15) 1.8245 -DE/DX = 0.0 ! ! D29 D(11,9,12,16) -115.925 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519367 -0.120879 -0.204741 2 1 0 -1.581955 -0.225925 -1.274598 3 6 0 -0.723123 1.064222 0.281602 4 6 0 -2.117982 -0.997455 0.572582 5 1 0 -0.690053 1.068826 1.366028 6 1 0 -1.214676 1.981005 -0.033621 7 1 0 -2.074298 -0.928475 1.644067 8 1 0 -2.674800 -1.822704 0.171511 9 6 0 1.519515 -0.118998 0.204744 10 1 0 1.582234 -0.223939 1.274603 11 6 0 2.119210 -0.994855 -0.572558 12 6 0 0.721808 1.065107 -0.281629 13 1 0 2.075441 -0.925956 -1.644045 14 1 0 2.677047 -1.819406 -0.171466 15 1 0 0.688733 1.069643 -1.366055 16 1 0 1.212229 1.982504 0.033571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076821 0.000000 3 C 1.508310 2.196322 0.000000 4 C 1.315658 2.072355 2.506155 0.000000 5 H 2.137868 3.073235 1.084940 2.634019 0.000000 6 H 2.130736 2.558408 1.086959 3.170909 1.751090 7 H 2.092428 3.042135 2.766374 1.074592 2.445946 8 H 2.091124 2.415625 3.486475 1.073285 3.705002 9 C 3.066348 3.437878 2.536798 3.760103 2.764362 10 H 3.437879 4.063314 2.821361 3.844835 2.615891 11 C 3.760102 3.844833 3.612235 4.389208 3.988590 12 C 2.536798 2.821361 1.550824 3.612236 2.169825 13 H 3.955046 3.742069 3.937116 4.743768 4.548367 14 H 4.527250 4.679229 4.481264 4.921535 4.695011 15 H 2.764362 2.615891 2.169825 3.988591 3.060282 16 H 3.455811 3.794197 2.156467 4.501221 2.495781 6 7 8 9 10 6 H 0.000000 7 H 3.466794 0.000000 8 H 4.079490 1.824465 0.000000 9 C 3.455811 3.955047 4.527250 0.000000 10 H 3.794197 3.742072 4.679231 1.076821 0.000000 11 C 4.501221 4.743769 4.921535 1.315658 2.072355 12 C 2.156467 3.937116 4.481265 1.508310 2.196322 13 H 4.676404 5.294527 5.163834 2.092428 3.042135 14 H 5.441289 5.163835 5.362826 2.091124 2.415625 15 H 2.495781 4.548368 4.695011 2.137868 3.073235 16 H 2.427836 4.676404 5.441289 2.130736 2.558408 11 12 13 14 15 11 C 0.000000 12 C 2.506155 0.000000 13 H 1.074592 2.766374 0.000000 14 H 1.073285 3.486475 1.824465 0.000000 15 H 2.634019 1.084940 2.445946 3.705002 0.000000 16 H 3.170910 1.086959 3.466794 4.079491 1.751090 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 -1.459821 -0.109905 -0.468557 2 1 0 -1.333501 -0.214898 -1.532776 3 6 0 -0.760710 1.074699 0.150280 4 6 0 -2.186244 -0.986121 0.191376 5 1 0 -0.918709 1.079270 1.223644 6 1 0 -1.188668 1.991789 -0.246304 7 1 0 -2.331482 -0.917180 1.253873 8 1 0 -2.664420 -1.811021 -0.301400 9 6 0 1.459821 -0.109904 0.468557 10 1 0 1.333502 -0.214897 1.532777 11 6 0 2.186244 -0.986121 -0.191376 12 6 0 0.760710 1.074699 -0.150280 13 1 0 2.331481 -0.917182 -1.253873 14 1 0 2.664420 -1.811021 0.301400 15 1 0 0.918710 1.079269 -1.223644 16 1 0 1.188668 1.991789 0.246304 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7434317 2.1871845 1.7841948 ********************************************************************** 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 -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15426 -1.09908 -1.04818 -0.97731 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59897 -0.55353 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36009 -0.35782 Alpha virt. eigenvalues -- 0.19005 0.19674 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32444 0.33118 0.35711 0.36482 0.37663 Alpha virt. eigenvalues -- 0.38332 0.38904 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59281 0.61877 0.84680 0.90493 0.93241 Alpha virt. eigenvalues -- 0.94759 0.94781 1.01702 1.02383 1.05185 Alpha virt. eigenvalues -- 1.08801 1.09199 1.12178 1.12276 1.14998 Alpha virt. eigenvalues -- 1.19761 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35056 1.37258 1.40328 1.40427 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48700 1.62138 1.62819 1.65842 Alpha virt. eigenvalues -- 1.72963 1.76962 1.97843 2.18698 2.25561 Alpha virt. eigenvalues -- 2.49051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266755 0.398150 0.267099 0.549005 -0.050531 -0.048805 2 H 0.398150 0.461014 -0.041257 -0.040202 0.002267 -0.000154 3 C 0.267099 -0.041257 5.458638 -0.078357 0.391221 0.387702 4 C 0.549005 -0.040202 -0.078357 5.187653 0.001954 0.000535 5 H -0.050531 0.002267 0.391221 0.001954 0.501014 -0.023224 6 H -0.048805 -0.000154 0.387702 0.000535 -0.023224 0.503799 7 H -0.055071 0.002328 -0.001965 0.399980 0.002359 0.000080 8 H -0.051142 -0.002164 0.002631 0.396371 0.000056 -0.000064 9 C 0.001756 0.000186 -0.090318 0.000696 -0.001259 0.003922 10 H 0.000186 0.000019 -0.000404 0.000060 0.001946 -0.000024 11 C 0.000696 0.000060 0.000847 -0.000064 0.000081 -0.000049 12 C -0.090318 -0.000404 0.248417 0.000847 -0.041203 -0.045017 13 H 0.000027 0.000028 0.000001 0.000000 0.000004 0.000000 14 H 0.000006 0.000001 -0.000071 0.000004 0.000001 0.000001 15 H -0.001259 0.001946 -0.041203 0.000081 0.002908 -0.001294 16 H 0.003922 -0.000024 -0.045017 -0.000049 -0.001294 -0.001408 7 8 9 10 11 12 1 C -0.055071 -0.051142 0.001756 0.000186 0.000696 -0.090318 2 H 0.002328 -0.002164 0.000186 0.000019 0.000060 -0.000404 3 C -0.001965 0.002631 -0.090318 -0.000404 0.000847 0.248417 4 C 0.399980 0.396371 0.000696 0.000060 -0.000064 0.000847 5 H 0.002359 0.000056 -0.001259 0.001946 0.000081 -0.041203 6 H 0.000080 -0.000064 0.003922 -0.000024 -0.000049 -0.045017 7 H 0.472009 -0.021818 0.000027 0.000028 0.000000 0.000001 8 H -0.021818 0.467186 0.000006 0.000001 0.000004 -0.000071 9 C 0.000027 0.000006 5.266755 0.398150 0.549005 0.267099 10 H 0.000028 0.000001 0.398150 0.461014 -0.040202 -0.041257 11 C 0.000000 0.000004 0.549005 -0.040202 5.187653 -0.078357 12 C 0.000001 -0.000071 0.267099 -0.041257 -0.078357 5.458638 13 H 0.000000 0.000000 -0.055071 0.002328 0.399980 -0.001965 14 H 0.000000 0.000000 -0.051142 -0.002164 0.396371 0.002631 15 H 0.000004 0.000001 -0.050531 0.002267 0.001954 0.391221 16 H 0.000000 0.000001 -0.048805 -0.000154 0.000535 0.387702 13 14 15 16 1 C 0.000027 0.000006 -0.001259 0.003922 2 H 0.000028 0.000001 0.001946 -0.000024 3 C 0.000001 -0.000071 -0.041203 -0.045017 4 C 0.000000 0.000004 0.000081 -0.000049 5 H 0.000004 0.000001 0.002908 -0.001294 6 H 0.000000 0.000001 -0.001294 -0.001408 7 H 0.000000 0.000000 0.000004 0.000000 8 H 0.000000 0.000000 0.000001 0.000001 9 C -0.055071 -0.051142 -0.050531 -0.048805 10 H 0.002328 -0.002164 0.002267 -0.000154 11 C 0.399980 0.396371 0.001954 0.000535 12 C -0.001965 0.002631 0.391221 0.387702 13 H 0.472009 -0.021818 0.002359 0.000080 14 H -0.021818 0.467186 0.000056 -0.000064 15 H 0.002359 0.000056 0.501014 -0.023224 16 H 0.000080 -0.000064 -0.023224 0.503799 Mulliken atomic charges: 1 1 C -0.190476 2 H 0.218209 3 C -0.457963 4 C -0.418514 5 H 0.213700 6 H 0.224001 7 H 0.202040 8 H 0.209003 9 C -0.190476 10 H 0.218209 11 C -0.418514 12 C -0.457963 13 H 0.202040 14 H 0.209003 15 H 0.213700 16 H 0.224001 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027733 3 C -0.020262 4 C -0.007471 9 C 0.027733 11 C -0.007471 12 C -0.020262 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.7280 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3803 Z= 0.0000 Tot= 0.3803 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7363 YY= -38.3894 ZZ= -36.3677 XY= 0.0000 XZ= -0.6188 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9052 YY= 0.4418 ZZ= 2.4634 XY= 0.0000 XZ= -0.6188 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2360 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2132 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8676 YYZ= 0.0000 XYZ= -0.3085 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.0033 YYYY= -250.3382 ZZZZ= -92.9502 XXXY= 0.0000 XXXZ= -8.4425 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -3.2474 ZZZY= 0.0000 XXYY= -136.6415 XXZZ= -120.9975 YYZZ= -59.6799 XXYZ= 0.0000 YYXZ= 3.8701 ZZXY= 0.0000 N-N= 2.187427010194D+02 E-N=-9.757365178410D+02 KE= 2.312792946634D+02 1|1|UNPC-CH-LAPTOP-21|FOpt|RHF|3-21G|C6H10|JDP07|13-Dec-2009|0||# opt hf/3-21g geom=connectivity||optitominimum||0,1|C,-1.5193670897,-0.1208 792798,-0.204741491|H,-1.5819553033,-0.2259247577,-1.2745975976|C,-0.7 23122691,1.0642218876,0.281602044|C,-2.1179815583,-0.9974554068,0.5725 82086|H,-0.6900525322,1.0688263916,1.3660278659|H,-1.2146760506,1.9810 04567,-0.0336210284|H,-2.0742980028,-0.9284747201,1.6440674217|H,-2.67 47997274,-1.8227041823,0.1715106073|C,1.5195152919,-0.118998213,0.2047 439597|H,1.5822340494,-0.2239388886,1.2746027049|C,2.1192103944,-0.994 854887,-0.5725576604|C,0.7218084026,1.0651068185,-0.2816292828|H,2.075 4408274,-0.9259556453,-1.6440447259|H,2.6770469128,-1.8194055803,-0.17 14655055|H,0.6887326055,1.0696433116,-1.3660552182|H,1.2122294715,1.98 25035845,0.0335708204||Version=IA32W-G09RevA.02|State=1-A|HF=-231.6916 67|RMSD=1.404e-009|RMSF=3.602e-006|Dipole=-0.0000923,0.1496063,-0.0000 019|Quadrupole=-2.1958646,0.3284328,1.8674319,-0.0015546,0.2588111,0.0 001805|PG=C01 [X(C6H10)]||@ TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 13 11:57:39 2009.