Entering Link 1 = C:\G09W\l1.exe PID= 4772. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 03-Dec-2012 ****************************************** %mem=250MB %chk=H:\3rdyearlab\molecule1.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; --------- molecule1 --------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.64516 0.4638 -0.20445 H -2.15129 -0.48509 -0.17996 H -2.46012 0.938 -1.14562 C -2.10694 1.35213 0.93255 H -1.05407 1.49466 0.80588 H -2.60081 2.30102 0.90806 C -4.16051 0.25866 -0.02213 H -4.62336 -0.64316 -0.36476 C -2.37326 0.66964 2.28713 H -3.22247 0.02962 2.40593 C -4.90781 1.22033 0.57226 H -5.96068 1.0778 0.69894 H -4.44496 2.12215 0.91489 C -1.53206 0.87965 3.32868 H -1.71709 0.40545 4.26985 H -0.68284 1.51967 3.20988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,11) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,11) 120.0 estimate D2E/DX2 ! ! A16 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 180.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -30.0 estimate D2E/DX2 ! ! D11 D(2,1,7,11) 150.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 90.0 estimate D2E/DX2 ! ! D13 D(3,1,7,11) -90.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -150.0 estimate D2E/DX2 ! ! D15 D(4,1,7,11) 30.0 estimate D2E/DX2 ! ! D16 D(1,4,9,10) -30.0 estimate D2E/DX2 ! ! D17 D(1,4,9,14) 150.0 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -150.0 estimate D2E/DX2 ! ! D19 D(5,4,9,14) 30.0 estimate D2E/DX2 ! ! D20 D(6,4,9,10) 90.0 estimate D2E/DX2 ! ! D21 D(6,4,9,14) -90.0 estimate D2E/DX2 ! ! D22 D(1,7,11,12) 180.0 estimate D2E/DX2 ! ! D23 D(1,7,11,13) 0.0 estimate D2E/DX2 ! ! D24 D(8,7,11,12) 0.0 estimate D2E/DX2 ! ! D25 D(8,7,11,13) 180.0 estimate D2E/DX2 ! ! D26 D(4,9,14,15) -179.9999 estimate D2E/DX2 ! ! D27 D(4,9,14,16) 0.0001 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 0.0001 estimate D2E/DX2 ! ! D29 D(10,9,14,16) -179.9999 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 -2.645164 0.463797 -0.204450 2 1 0 -2.151294 -0.485093 -0.179955 3 1 0 -2.460125 0.937999 -1.145616 4 6 0 -2.106939 1.352131 0.932553 5 1 0 -1.054068 1.494661 0.805878 6 1 0 -2.600809 2.301021 0.908057 7 6 0 -4.160512 0.258661 -0.022133 8 1 0 -4.623357 -0.643159 -0.364764 9 6 0 -2.373258 0.669636 2.287128 10 1 0 -3.222471 0.029618 2.405932 11 6 0 -4.907806 1.220333 0.572262 12 1 0 -5.960678 1.077803 0.698936 13 1 0 -4.444961 2.122153 0.914893 14 6 0 -1.532056 0.879651 3.328684 15 1 0 -1.717095 0.405449 4.269850 16 1 0 -0.682844 1.519671 3.209881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 2.468846 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 3.444314 8 H 2.272510 2.483995 2.790944 3.463607 4.322095 9 C 2.514809 2.732978 3.444314 1.540000 2.148263 10 H 2.708485 2.845902 3.744306 2.272510 3.067328 11 C 2.509019 3.327561 3.003658 2.827019 3.870547 12 H 3.490808 4.210284 3.959267 3.870547 4.925447 13 H 2.691159 3.641061 3.096368 2.461624 3.450187 14 C 3.727598 3.815302 4.569911 2.509019 2.640315 15 H 4.569910 4.558767 5.492083 3.490808 3.691218 16 H 4.077159 4.203143 4.739982 2.691159 2.432625 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 3.791962 1.070000 0.000000 9 C 2.148263 2.948875 3.717379 0.000000 10 H 2.790944 2.613022 3.176770 1.070000 0.000000 11 C 2.569607 1.355200 2.105120 3.109335 2.760526 12 H 3.581719 2.105120 2.425200 3.944431 3.392684 13 H 1.852819 2.105120 3.052261 2.878331 2.845415 14 C 3.003658 4.303765 5.051401 1.355200 2.105120 15 H 3.959267 4.940947 5.570061 2.105120 2.425200 16 H 3.096367 4.912254 5.743132 2.105120 3.052261 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 4.371455 5.154370 3.981861 0.000000 15 H 4.951448 5.586724 4.652318 1.070000 0.000000 16 H 4.989683 5.861366 4.447862 1.070000 1.853294 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 -0.817117 1.157583 -0.204865 2 1 0 -0.524915 1.589809 -1.139048 3 1 0 -1.353346 1.882425 0.371297 4 6 0 0.437372 0.712347 0.569488 5 1 0 1.064970 1.560061 0.749491 6 1 0 0.145170 0.280121 1.503672 7 6 0 -1.720389 -0.062491 -0.463934 8 1 0 -2.341473 -0.093067 -1.334692 9 6 0 1.209141 -0.330884 -0.259754 10 1 0 0.682172 -0.978814 -0.928627 11 6 0 -1.728638 -1.097432 0.410936 12 1 0 -2.356237 -1.945146 0.230934 13 1 0 -1.107553 -1.066856 1.281694 14 6 0 2.555725 -0.428295 -0.142333 15 1 0 3.091954 -1.153136 -0.718496 16 1 0 3.082694 0.219633 0.526541 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6790854 2.1742032 1.8779982 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3621137725 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.675096672 A.U. after 12 cycles Convg = 0.6043D-08 -V/T = 2.0022 ********************************************************************** 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 -- -11.17884 -11.17084 -11.16672 -11.16488 -11.16043 Alpha occ. eigenvalues -- -11.15424 -1.10031 -1.03291 -0.96677 -0.87000 Alpha occ. eigenvalues -- -0.76605 -0.73921 -0.66760 -0.61970 -0.61121 Alpha occ. eigenvalues -- -0.58812 -0.55641 -0.52136 -0.49918 -0.47494 Alpha occ. eigenvalues -- -0.46744 -0.35938 -0.34292 Alpha virt. eigenvalues -- 0.16963 0.19204 0.28233 0.29255 0.30881 Alpha virt. eigenvalues -- 0.32217 0.33389 0.36652 0.37389 0.38662 Alpha virt. eigenvalues -- 0.39352 0.41456 0.43354 0.50307 0.51244 Alpha virt. eigenvalues -- 0.56924 0.59192 0.87829 0.90542 0.93931 Alpha virt. eigenvalues -- 0.96916 0.99329 1.00643 1.02426 1.05431 Alpha virt. eigenvalues -- 1.06356 1.08397 1.10198 1.11658 1.15789 Alpha virt. eigenvalues -- 1.18485 1.19448 1.32078 1.33733 1.34475 Alpha virt. eigenvalues -- 1.37190 1.38471 1.39636 1.42265 1.44066 Alpha virt. eigenvalues -- 1.45821 1.53240 1.56625 1.65571 1.68649 Alpha virt. eigenvalues -- 1.75507 1.82816 2.01404 2.06215 2.25907 Alpha virt. eigenvalues -- 2.54596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.444440 0.384755 0.387660 0.254753 -0.038675 -0.045667 2 H 0.384755 0.498253 -0.022929 -0.042323 -0.001807 0.003367 3 H 0.387660 -0.022929 0.483816 -0.041410 -0.000969 -0.001582 4 C 0.254753 -0.042323 -0.041410 5.453830 0.395478 0.384804 5 H -0.038675 -0.001807 -0.000969 0.395478 0.476695 -0.023027 6 H -0.045667 0.003367 -0.001582 0.384804 -0.023027 0.507014 7 C 0.271476 -0.046089 -0.043130 -0.081174 0.003764 -0.003345 8 H -0.030359 -0.001650 0.000631 0.001981 -0.000026 -0.000020 9 C -0.090493 0.000158 0.003912 0.275077 -0.043655 -0.049710 10 H -0.003959 0.000344 0.000078 -0.030402 0.001536 0.001053 11 C -0.086698 0.002863 -0.000339 -0.016261 0.000221 -0.001958 12 H 0.002506 -0.000041 -0.000061 0.000147 -0.000001 0.000030 13 H -0.002394 0.000042 0.000204 -0.002967 0.000139 0.001291 14 C 0.002510 0.000115 -0.000039 -0.085258 0.000018 -0.001370 15 H -0.000076 -0.000004 0.000000 0.002648 0.000059 -0.000063 16 H 0.000015 0.000012 0.000000 -0.001287 0.001540 0.000305 7 8 9 10 11 12 1 C 0.271476 -0.030359 -0.090493 -0.003959 -0.086698 0.002506 2 H -0.046089 -0.001650 0.000158 0.000344 0.002863 -0.000041 3 H -0.043130 0.000631 0.003912 0.000078 -0.000339 -0.000061 4 C -0.081174 0.001981 0.275077 -0.030402 -0.016261 0.000147 5 H 0.003764 -0.000026 -0.043655 0.001536 0.000221 -0.000001 6 H -0.003345 -0.000020 -0.049710 0.001053 -0.001958 0.000030 7 C 5.310649 0.403109 -0.007439 0.003627 0.530115 -0.049270 8 H 0.403109 0.440613 0.000017 -0.000099 -0.040138 -0.001496 9 C -0.007439 0.000017 5.307765 0.395350 -0.005358 -0.000046 10 H 0.003627 -0.000099 0.395350 0.423514 0.002169 0.000058 11 C 0.530115 -0.040138 -0.005358 0.002169 5.246404 0.394909 12 H -0.049270 -0.001496 -0.000046 0.000058 0.394909 0.457801 13 H -0.053325 0.001851 -0.000198 -0.000110 0.399760 -0.018291 14 C 0.000253 0.000002 0.535285 -0.036997 0.000189 0.000001 15 H 0.000001 0.000000 -0.051315 -0.001199 0.000001 0.000000 16 H -0.000005 0.000000 -0.054493 0.001866 -0.000005 0.000000 13 14 15 16 1 C -0.002394 0.002510 -0.000076 0.000015 2 H 0.000042 0.000115 -0.000004 0.000012 3 H 0.000204 -0.000039 0.000000 0.000000 4 C -0.002967 -0.085258 0.002648 -0.001287 5 H 0.000139 0.000018 0.000059 0.001540 6 H 0.001291 -0.001370 -0.000063 0.000305 7 C -0.053325 0.000253 0.000001 -0.000005 8 H 0.001851 0.000002 0.000000 0.000000 9 C -0.000198 0.535285 -0.051315 -0.054493 10 H -0.000110 -0.036997 -0.001199 0.001866 11 C 0.399760 0.000189 0.000001 -0.000005 12 H -0.018291 0.000001 0.000000 0.000000 13 H 0.456248 0.000018 0.000000 -0.000003 14 C 0.000018 5.220818 0.394761 0.399923 15 H 0.000000 0.394761 0.466604 -0.019259 16 H -0.000003 0.399923 -0.019259 0.468546 Mulliken atomic charges: 1 1 C -0.449795 2 H 0.224934 3 H 0.234157 4 C -0.467636 5 H 0.228709 6 H 0.228878 7 C -0.239216 8 H 0.225584 9 C -0.214858 10 H 0.243170 11 C -0.425873 12 H 0.213755 13 H 0.217735 14 C -0.430228 15 H 0.207841 16 H 0.202845 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009296 4 C -0.010049 7 C -0.013633 9 C 0.028312 11 C 0.005617 14 C -0.019543 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 708.9068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3259 Y= 0.3380 Z= -0.0369 Tot= 0.4709 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7972 YY= -38.3389 ZZ= -38.5662 XY= 0.7124 XZ= 1.6602 YZ= 0.9657 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8965 YY= 0.5619 ZZ= 0.3346 XY= 0.7124 XZ= 1.6602 YZ= 0.9657 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0735 YYY= 1.1771 ZZZ= 0.1773 XYY= -2.4829 XXY= -2.5708 XXZ= -3.3743 XZZ= -2.5026 YZZ= -0.2301 YYZ= -0.1953 XYZ= 3.3274 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -660.5497 YYYY= -209.9312 ZZZZ= -103.2301 XXXY= 3.4205 XXXZ= 16.9380 YYYX= 6.3634 YYYZ= 3.2251 ZZZX= 4.8900 ZZZY= -0.5328 XXYY= -137.1898 XXZZ= -128.7305 YYZZ= -51.8515 XXYZ= 10.2111 YYXZ= -3.7271 ZZXY= -1.2064 N-N= 2.213621137725D+02 E-N=-9.808733471127D+02 KE= 2.311578665955D+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 -0.020924695 0.001062300 0.011435376 2 1 0.005860896 -0.008146572 -0.001643724 3 1 0.002596957 0.001542188 -0.011669968 4 6 -0.010163075 -0.024878663 0.010289646 5 1 0.008841283 0.003792067 0.000290904 6 1 0.002202865 0.008998434 -0.001149732 7 6 -0.014460246 0.045341423 0.018305678 8 1 0.001194530 -0.002715176 -0.002449526 9 6 0.047557675 0.020231212 0.032303839 10 1 -0.000813295 0.001561771 -0.003378222 11 6 0.019313637 -0.041024380 -0.026769316 12 1 -0.002329691 0.004217766 0.001585940 13 1 -0.009687308 0.000554865 0.002079692 14 6 -0.036337449 -0.012478832 -0.037843883 15 1 0.003817101 0.001390935 0.003843593 16 1 0.003330813 0.000550663 0.004769705 ------------------------------------------------------------------- Cartesian Forces: Max 0.047557675 RMS 0.017103134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042940196 RMS 0.012070516 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.41776544D-02 EMin= 2.36824053D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.896 Iteration 1 RMS(Cart)= 0.24180368 RMS(Int)= 0.01265128 Iteration 2 RMS(Cart)= 0.01985613 RMS(Int)= 0.00071260 Iteration 3 RMS(Cart)= 0.00028038 RMS(Int)= 0.00069095 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00069095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00989 0.00000 0.02180 0.02180 2.04381 R2 2.02201 0.01140 0.00000 0.02512 0.02512 2.04713 R3 2.91018 0.01270 0.00000 0.03563 0.03563 2.94581 R4 2.91018 0.00417 0.00000 0.01169 0.01169 2.92187 R5 2.02201 0.00917 0.00000 0.02021 0.02021 2.04222 R6 2.02201 0.00699 0.00000 0.01541 0.01541 2.03741 R7 2.91018 -0.00829 0.00000 -0.02326 -0.02326 2.88692 R8 2.02201 0.00256 0.00000 0.00563 0.00563 2.02764 R9 2.56096 -0.03988 0.00000 -0.06231 -0.06231 2.49865 R10 2.02201 -0.00066 0.00000 -0.00146 -0.00146 2.02054 R11 2.56096 -0.04222 0.00000 -0.06595 -0.06595 2.49500 R12 2.02201 0.00192 0.00000 0.00423 0.00423 2.02624 R13 2.02201 -0.00306 0.00000 -0.00674 -0.00674 2.01527 R14 2.02201 0.00210 0.00000 0.00464 0.00464 2.02664 R15 2.02201 0.00244 0.00000 0.00539 0.00539 2.02739 A1 1.91063 0.00385 0.00000 -0.02855 -0.03095 1.87969 A2 1.91063 -0.01330 0.00000 -0.04577 -0.04657 1.86406 A3 1.91063 -0.01078 0.00000 -0.02794 -0.02834 1.88230 A4 1.91063 -0.00796 0.00000 -0.01364 -0.01436 1.89628 A5 1.91063 -0.01475 0.00000 -0.04830 -0.05068 1.85995 A6 1.91063 0.04294 0.00000 0.16421 0.16344 2.07407 A7 1.91063 -0.00433 0.00000 -0.02121 -0.02034 1.89030 A8 1.91063 -0.00261 0.00000 0.00933 0.00747 1.91811 A9 1.91063 0.01774 0.00000 0.07121 0.07034 1.98098 A10 1.91063 -0.00036 0.00000 -0.02990 -0.03004 1.88060 A11 1.91063 -0.00807 0.00000 -0.04292 -0.04238 1.86825 A12 1.91063 -0.00237 0.00000 0.01348 0.01147 1.92211 A13 2.09440 -0.02159 0.00000 -0.07912 -0.07939 2.01500 A14 2.09440 0.03762 0.00000 0.13259 0.13232 2.22671 A15 2.09440 -0.01603 0.00000 -0.05347 -0.05375 2.04065 A16 2.09440 -0.01009 0.00000 -0.03964 -0.03964 2.05476 A17 2.09440 0.01274 0.00000 0.04490 0.04490 2.13930 A18 2.09440 -0.00264 0.00000 -0.00526 -0.00526 2.08913 A19 2.09440 -0.00012 0.00000 -0.00053 -0.00054 2.09385 A20 2.09440 0.00960 0.00000 0.04430 0.04429 2.13869 A21 2.09440 -0.00949 0.00000 -0.04377 -0.04379 2.05061 A22 2.09440 0.00341 0.00000 0.01572 0.01572 2.11011 A23 2.09440 0.00366 0.00000 0.01690 0.01690 2.11130 A24 2.09440 -0.00707 0.00000 -0.03262 -0.03262 2.06178 D1 1.04720 -0.00242 0.00000 -0.00504 -0.00463 1.04257 D2 3.14159 -0.00711 0.00000 -0.04893 -0.04881 3.09279 D3 -1.04720 -0.00075 0.00000 0.01691 0.01775 -1.02945 D4 -1.04720 0.00588 0.00000 0.06632 0.06663 -0.98056 D5 1.04720 0.00119 0.00000 0.02243 0.02246 1.06966 D6 3.14159 0.00755 0.00000 0.08826 0.08901 -3.05258 D7 3.14159 0.00252 0.00000 0.03327 0.03241 -3.10919 D8 -1.04720 -0.00217 0.00000 -0.01062 -0.01177 -1.05897 D9 1.04720 0.00419 0.00000 0.05522 0.05479 1.10198 D10 -0.52360 0.00484 0.00000 0.04413 0.04394 -0.47966 D11 2.61799 0.00720 0.00000 0.08969 0.08926 2.70725 D12 1.57080 -0.00607 0.00000 -0.03753 -0.03629 1.53451 D13 -1.57080 -0.00372 0.00000 0.00804 0.00904 -1.56176 D14 -2.61799 0.00144 0.00000 0.01674 0.01605 -2.60194 D15 0.52360 0.00380 0.00000 0.06230 0.06138 0.58498 D16 -0.52360 -0.00230 0.00000 -0.03466 -0.03538 -0.55898 D17 2.61799 -0.00228 0.00000 -0.03414 -0.03487 2.58313 D18 -2.61799 -0.00292 0.00000 -0.02601 -0.02563 -2.64363 D19 0.52360 -0.00289 0.00000 -0.02548 -0.02512 0.49848 D20 1.57080 0.00391 0.00000 0.02864 0.02899 1.59979 D21 -1.57080 0.00394 0.00000 0.02916 0.02951 -1.54129 D22 3.14159 -0.00184 0.00000 -0.03248 -0.03265 3.10895 D23 0.00000 -0.00120 0.00000 -0.02311 -0.02328 -0.02328 D24 0.00000 0.00052 0.00000 0.01308 0.01325 0.01325 D25 3.14159 0.00116 0.00000 0.02246 0.02263 -3.11897 D26 -3.14159 -0.00009 0.00000 -0.00142 -0.00142 3.14017 D27 0.00000 -0.00004 0.00000 -0.00071 -0.00072 -0.00071 D28 0.00000 -0.00007 0.00000 -0.00090 -0.00090 -0.00090 D29 -3.14159 -0.00002 0.00000 -0.00019 -0.00019 3.14141 Item Value Threshold Converged? Maximum Force 0.042940 0.000450 NO RMS Force 0.012071 0.000300 NO Maximum Displacement 0.881412 0.001800 NO RMS Displacement 0.243018 0.001200 NO Predicted change in Energy=-1.917866D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.722594 0.509411 -0.100176 2 1 0 -2.271001 -0.473092 -0.078391 3 1 0 -2.476763 0.963809 -1.052339 4 6 0 -2.051504 1.339117 1.036157 5 1 0 -0.989688 1.385910 0.840558 6 1 0 -2.432041 2.347846 1.027778 7 6 0 -4.257743 0.325849 -0.082524 8 1 0 -4.617046 -0.593671 -0.502851 9 6 0 -2.224504 0.723478 2.423563 10 1 0 -3.122366 0.175848 2.616405 11 6 0 -5.167789 1.185097 0.343856 12 1 0 -6.209552 0.941743 0.271745 13 1 0 -4.911384 2.133741 0.758118 14 6 0 -1.315958 0.845616 3.373729 15 1 0 -1.465755 0.403220 4.339133 16 1 0 -0.407749 1.390409 3.202374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081538 0.000000 3 H 1.083293 1.748027 0.000000 4 C 1.558854 2.138808 2.164143 0.000000 5 H 2.157822 2.437646 2.443895 1.080696 0.000000 6 H 2.176361 3.034343 2.498889 1.078152 1.743776 7 C 1.546185 2.141370 2.125894 2.673135 3.557527 8 H 2.228875 2.387181 2.703422 3.561772 4.345252 9 C 2.581314 2.773755 3.493321 1.527690 2.114117 10 H 2.766025 2.899633 3.807541 2.235425 3.027573 11 C 2.575401 3.364411 3.039728 3.195971 4.212311 12 H 3.533286 4.199588 3.960732 4.246363 5.269518 13 H 2.857607 3.803544 3.251750 2.981215 3.993213 14 C 3.762935 3.816836 4.577283 2.499764 2.610618 15 H 4.615018 4.575026 5.514016 3.482623 3.665017 16 H 4.128136 4.208060 4.750305 2.719754 2.432458 6 7 8 9 10 6 H 0.000000 7 C 2.941842 0.000000 8 H 3.971095 1.072981 0.000000 9 C 2.151711 3.251560 4.002879 0.000000 10 H 2.778104 2.931859 3.543442 1.069226 0.000000 11 C 3.050254 1.322229 2.045542 3.633346 3.219754 12 H 4.101013 2.077112 2.343836 4.534157 3.951550 13 H 2.503138 2.098190 3.019181 3.461485 3.238389 14 C 3.000971 4.568364 5.291182 1.320299 2.070082 15 H 3.959843 5.229937 5.862528 2.085108 2.400802 16 H 3.121428 5.171683 5.948399 2.086131 3.031117 11 12 13 14 15 11 C 0.000000 12 H 1.072237 0.000000 13 H 1.066435 1.828294 0.000000 14 C 4.912431 5.794723 4.629015 0.000000 15 H 5.502602 6.271943 5.262199 1.072454 0.000000 16 H 5.556191 6.515429 5.177805 1.072850 1.840147 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 -0.720541 1.088329 -0.195005 2 1 0 -0.416405 1.473651 -1.158723 3 1 0 -1.179633 1.901111 0.354671 4 6 0 0.579731 0.655830 0.548140 5 1 0 1.216641 1.522892 0.650381 6 1 0 0.337340 0.307335 1.539205 7 6 0 -1.828246 0.036263 -0.433406 8 1 0 -2.413521 0.176125 -1.321764 9 6 0 1.384725 -0.405328 -0.200034 10 1 0 0.845297 -1.111572 -0.794578 11 6 0 -2.161205 -0.975769 0.349679 12 1 0 -2.975357 -1.618261 0.077553 13 1 0 -1.653552 -1.184740 1.263956 14 6 0 2.701566 -0.475412 -0.135179 15 1 0 3.239840 -1.232755 -0.670765 16 1 0 3.263163 0.222743 0.454901 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4197798 1.8229737 1.6278605 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0263613169 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.684989472 A.U. after 13 cycles Convg = 0.2654D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008395485 -0.002261669 0.004059388 2 1 0.000353264 -0.002379171 -0.002736846 3 1 0.003303845 -0.000155311 -0.002050892 4 6 -0.011220474 -0.009270784 0.003359143 5 1 0.001589948 0.002390051 -0.004248525 6 1 -0.002887487 0.004514127 0.000399189 7 6 0.005476760 0.009699590 0.007920653 8 1 0.003635696 -0.003648259 -0.001440728 9 6 0.007663999 0.004709028 -0.002548212 10 1 -0.004789248 -0.000472441 -0.001499674 11 6 0.009401424 -0.008325741 -0.003944548 12 1 -0.001425308 0.002403825 0.000763746 13 1 0.000149018 0.004642825 0.003369824 14 6 -0.007544000 -0.002707607 -0.005584024 15 1 0.002397779 0.001245097 0.001428273 16 1 0.002290268 -0.000383560 0.002753235 ------------------------------------------------------------------- Cartesian Forces: Max 0.011220474 RMS 0.004697858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019028644 RMS 0.004604701 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.89D-03 DEPred=-1.92D-02 R= 5.16D-01 SS= 1.41D+00 RLast= 3.64D-01 DXNew= 5.0454D-01 1.0916D+00 Trust test= 5.16D-01 RLast= 3.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00243 0.01237 0.01248 Eigenvalues --- 0.02679 0.02681 0.02681 0.02683 0.03370 Eigenvalues --- 0.03957 0.05274 0.05438 0.09382 0.10164 Eigenvalues --- 0.12862 0.13426 0.15261 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16070 0.21237 0.22005 Eigenvalues --- 0.22030 0.26191 0.28328 0.28519 0.35922 Eigenvalues --- 0.36499 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40187 Eigenvalues --- 0.52123 0.54108 RFO step: Lambda=-4.28270293D-03 EMin= 2.36375916D-03 Quartic linear search produced a step of -0.22442. Iteration 1 RMS(Cart)= 0.14007263 RMS(Int)= 0.00484635 Iteration 2 RMS(Cart)= 0.00748598 RMS(Int)= 0.00018006 Iteration 3 RMS(Cart)= 0.00002641 RMS(Int)= 0.00017904 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04381 0.00225 -0.00489 0.01323 0.00834 2.05215 R2 2.04713 0.00249 -0.00564 0.01502 0.00938 2.05651 R3 2.94581 -0.00970 -0.00800 -0.01244 -0.02043 2.92537 R4 2.92187 -0.01760 -0.00262 -0.04282 -0.04544 2.87642 R5 2.04222 0.00243 -0.00454 0.01298 0.00844 2.05066 R6 2.03741 0.00524 -0.00346 0.01688 0.01342 2.05083 R7 2.88692 -0.00592 0.00522 -0.02477 -0.01955 2.86736 R8 2.02764 0.00247 -0.00126 0.00732 0.00606 2.03370 R9 2.49865 -0.00636 0.01398 -0.03433 -0.02035 2.47830 R10 2.02054 0.00399 0.00033 0.00767 0.00800 2.02854 R11 2.49500 -0.00315 0.01480 -0.03121 -0.01641 2.47860 R12 2.02624 0.00079 -0.00095 0.00329 0.00234 2.02858 R13 2.01527 0.00547 0.00151 0.00865 0.01016 2.02543 R14 2.02664 0.00044 -0.00104 0.00273 0.00169 2.02833 R15 2.02739 0.00130 -0.00121 0.00481 0.00360 2.03099 A1 1.87969 -0.00361 0.00695 -0.00726 0.00007 1.87975 A2 1.86406 0.00795 0.01045 0.01786 0.02861 1.89267 A3 1.88230 0.00432 0.00636 0.00107 0.00783 1.89013 A4 1.89628 0.00329 0.00322 -0.00584 -0.00262 1.89366 A5 1.85995 0.00779 0.01137 0.00430 0.01582 1.87577 A6 2.07407 -0.01903 -0.03668 -0.01053 -0.04704 2.02703 A7 1.89030 -0.00120 0.00456 -0.01065 -0.00625 1.88405 A8 1.91811 0.00209 -0.00168 -0.00419 -0.00567 1.91243 A9 1.98098 -0.00536 -0.01579 0.00456 -0.01116 1.96981 A10 1.88060 -0.00094 0.00674 -0.00526 0.00154 1.88213 A11 1.86825 0.00523 0.00951 0.02592 0.03537 1.90362 A12 1.92211 0.00040 -0.00257 -0.01016 -0.01246 1.90965 A13 2.01500 -0.00115 0.01782 -0.03842 -0.02091 1.99410 A14 2.22671 -0.00733 -0.02969 0.02370 -0.00630 2.22041 A15 2.04065 0.00849 0.01206 0.01626 0.02801 2.06866 A16 2.05476 -0.00548 0.00890 -0.03676 -0.02789 2.02687 A17 2.13930 0.00528 -0.01008 0.03480 0.02470 2.16400 A18 2.08913 0.00020 0.00118 0.00195 0.00311 2.09224 A19 2.09385 0.00290 0.00012 0.01356 0.01363 2.10748 A20 2.13869 -0.00018 -0.00994 0.01444 0.00445 2.14314 A21 2.05061 -0.00271 0.00983 -0.02786 -0.01809 2.03252 A22 2.11011 0.00180 -0.00353 0.01392 0.01040 2.12051 A23 2.11130 0.00247 -0.00379 0.01752 0.01373 2.12503 A24 2.06178 -0.00427 0.00732 -0.03144 -0.02412 2.03765 D1 1.04257 0.00190 0.00104 -0.02640 -0.02534 1.01723 D2 3.09279 0.00124 0.01095 -0.04125 -0.03022 3.06257 D3 -1.02945 -0.00054 -0.00398 -0.05446 -0.05847 -1.08792 D4 -0.98056 0.00032 -0.01495 -0.02433 -0.03928 -1.01984 D5 1.06966 -0.00034 -0.00504 -0.03918 -0.04416 1.02550 D6 -3.05258 -0.00212 -0.01998 -0.05239 -0.07241 -3.12499 D7 -3.10919 0.00099 -0.00727 -0.01737 -0.02467 -3.13386 D8 -1.05897 0.00033 0.00264 -0.03221 -0.02955 -1.08852 D9 1.10198 -0.00144 -0.01230 -0.04542 -0.05781 1.04418 D10 -0.47966 -0.00070 -0.00986 -0.09617 -0.10624 -0.58590 D11 2.70725 -0.00126 -0.02003 -0.13851 -0.15819 2.54907 D12 1.53451 0.00109 0.00814 -0.10190 -0.09420 1.44031 D13 -1.56176 0.00053 -0.00203 -0.14424 -0.14615 -1.70791 D14 -2.60194 -0.00142 -0.00360 -0.11360 -0.11740 -2.71934 D15 0.58498 -0.00198 -0.01377 -0.15594 -0.16935 0.41563 D16 -0.55898 -0.00102 0.00794 -0.07347 -0.06539 -0.62438 D17 2.58313 -0.00073 0.00782 -0.06048 -0.05260 2.53052 D18 -2.64363 0.00016 0.00575 -0.08039 -0.07468 -2.71831 D19 0.49848 0.00044 0.00564 -0.06740 -0.06189 0.43659 D20 1.59979 -0.00189 -0.00651 -0.08343 -0.08990 1.50989 D21 -1.54129 -0.00160 -0.00662 -0.07044 -0.07711 -1.61840 D22 3.10895 -0.00013 0.00733 0.01362 0.02135 3.13030 D23 -0.02328 -0.00084 0.00522 -0.00445 0.00118 -0.02210 D24 0.01325 -0.00047 -0.00297 -0.02804 -0.03142 -0.01817 D25 -3.11897 -0.00118 -0.00508 -0.04611 -0.05160 3.11262 D26 3.14017 -0.00052 0.00032 -0.01598 -0.01573 3.12444 D27 -0.00071 -0.00055 0.00016 -0.01679 -0.01669 -0.01740 D28 -0.00090 -0.00023 0.00020 -0.00274 -0.00247 -0.00337 D29 3.14141 -0.00026 0.00004 -0.00354 -0.00343 3.13797 Item Value Threshold Converged? Maximum Force 0.019029 0.000450 NO RMS Force 0.004605 0.000300 NO Maximum Displacement 0.529310 0.001800 NO RMS Displacement 0.142855 0.001200 NO Predicted change in Energy=-2.389261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.688380 0.491856 -0.147184 2 1 0 -2.237603 -0.495882 -0.125721 3 1 0 -2.450078 0.943532 -1.108174 4 6 0 -2.045401 1.347999 0.970863 5 1 0 -0.975613 1.382584 0.792158 6 1 0 -2.424775 2.363249 0.915040 7 6 0 -4.200306 0.328649 -0.081235 8 1 0 -4.571789 -0.552437 -0.575062 9 6 0 -2.298314 0.790685 2.359303 10 1 0 -3.256139 0.332631 2.517637 11 6 0 -5.059584 1.127335 0.505002 12 1 0 -6.111732 0.916075 0.478470 13 1 0 -4.762786 2.008458 1.038217 14 6 0 -1.434105 0.855049 3.343853 15 1 0 -1.661154 0.460711 4.315974 16 1 0 -0.465679 1.303839 3.217993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085949 0.000000 3 H 1.088257 1.755640 0.000000 4 C 1.548041 2.153911 2.156329 0.000000 5 H 2.146936 2.442081 2.445011 1.085163 0.000000 6 H 2.167930 3.048417 2.471768 1.085254 1.754103 7 C 1.522138 2.129326 2.120373 2.605686 3.503176 8 H 2.195645 2.377715 2.650243 3.519116 4.306516 9 C 2.554198 2.798979 3.474161 1.517343 2.134438 10 H 2.729280 2.951472 3.764232 2.211191 3.046388 11 C 2.540037 3.316054 3.073376 3.057943 4.102003 12 H 3.505816 4.167438 3.990727 4.118745 5.166794 13 H 2.829915 3.742060 3.330117 2.797307 3.846420 14 C 3.727258 3.809011 4.567339 2.499553 2.645686 15 H 4.579950 4.579958 5.502445 3.482053 3.706359 16 H 4.113894 4.190361 4.773194 2.747191 2.480102 6 7 8 9 10 6 H 0.000000 7 C 2.878310 0.000000 8 H 3.915521 1.076187 0.000000 9 C 2.138889 3.128462 3.947552 0.000000 10 H 2.717148 2.765068 3.475495 1.073458 0.000000 11 C 2.939019 1.311461 2.055752 3.343109 2.816855 12 H 3.984791 2.076509 2.374423 4.253871 3.557109 13 H 2.367983 2.095546 3.032710 3.049896 2.695750 14 C 3.025761 4.433982 5.213826 1.311617 2.067695 15 H 3.971035 5.079387 5.781046 2.084086 2.407155 16 H 3.203747 5.077729 5.890090 2.087876 3.036512 11 12 13 14 15 11 C 0.000000 12 H 1.073476 0.000000 13 H 1.071814 1.823807 0.000000 14 C 4.612734 5.485831 4.210277 0.000000 15 H 5.149487 5.894187 4.770674 1.073347 0.000000 16 H 5.338111 6.287548 4.869603 1.074756 1.829095 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 -0.761564 1.121261 -0.201809 2 1 0 -0.489258 1.507129 -1.179685 3 1 0 -1.242711 1.926759 0.349528 4 6 0 0.534046 0.720613 0.544720 5 1 0 1.165967 1.600118 0.613452 6 1 0 0.289666 0.407096 1.554552 7 6 0 -1.793315 0.018701 -0.393526 8 1 0 -2.458581 0.175492 -1.224800 9 6 0 1.299679 -0.386413 -0.155730 10 1 0 0.706220 -1.137259 -0.641886 11 6 0 -1.937499 -1.066974 0.327897 12 1 0 -2.712617 -1.775316 0.104747 13 1 0 -1.297225 -1.304255 1.154051 14 6 0 2.608336 -0.471139 -0.179720 15 1 0 3.108837 -1.281244 -0.675000 16 1 0 3.231604 0.265189 0.294052 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9998262 2.0118529 1.7347496 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1861312123 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687713127 A.U. after 13 cycles Convg = 0.2470D-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 -0.002712549 0.000670894 0.001222620 2 1 0.000202581 0.000928043 -0.001089252 3 1 0.001912773 -0.002284220 0.000038002 4 6 -0.003494107 -0.002814624 0.000640366 5 1 -0.000710803 0.002556555 0.000148168 6 1 -0.000127008 0.000429463 -0.000834259 7 6 0.006887035 -0.005648562 -0.000298958 8 1 -0.000069837 0.000715138 -0.002077632 9 6 -0.002053475 -0.000097650 -0.005688482 10 1 -0.000516252 0.000591924 -0.000178675 11 6 -0.003945542 0.003124227 0.002229870 12 1 -0.000313193 0.001187970 0.000386360 13 1 -0.000124924 0.001311883 0.000138057 14 6 0.003670172 -0.000704853 0.003868149 15 1 0.000912083 0.000237422 0.000402150 16 1 0.000483047 -0.000203610 0.001093516 ------------------------------------------------------------------- Cartesian Forces: Max 0.006887035 RMS 0.002214670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007528486 RMS 0.001593147 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.72D-03 DEPred=-2.39D-03 R= 1.14D+00 SS= 1.41D+00 RLast= 4.19D-01 DXNew= 8.4853D-01 1.2581D+00 Trust test= 1.14D+00 RLast= 4.19D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00238 0.00285 0.01257 0.01332 Eigenvalues --- 0.02678 0.02681 0.02682 0.02733 0.03584 Eigenvalues --- 0.04035 0.05294 0.05469 0.09249 0.09762 Eigenvalues --- 0.12921 0.13323 0.15097 0.15999 0.16000 Eigenvalues --- 0.16000 0.16053 0.16172 0.21411 0.22011 Eigenvalues --- 0.22323 0.26029 0.28163 0.28520 0.30942 Eigenvalues --- 0.36902 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37328 0.37417 Eigenvalues --- 0.53961 0.60661 RFO step: Lambda=-2.45338546D-03 EMin= 2.10749639D-03 Quartic linear search produced a step of -0.00416. Iteration 1 RMS(Cart)= 0.11544099 RMS(Int)= 0.00380582 Iteration 2 RMS(Cart)= 0.00756349 RMS(Int)= 0.00016796 Iteration 3 RMS(Cart)= 0.00002654 RMS(Int)= 0.00016709 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05215 -0.00078 -0.00003 0.00063 0.00060 2.05274 R2 2.05651 -0.00056 -0.00004 0.00151 0.00147 2.05798 R3 2.92537 -0.00116 0.00008 -0.00965 -0.00957 2.91581 R4 2.87642 -0.00247 0.00019 -0.02156 -0.02137 2.85506 R5 2.05066 -0.00064 -0.00004 0.00100 0.00097 2.05163 R6 2.05083 0.00049 -0.00006 0.00531 0.00525 2.05609 R7 2.86736 -0.00081 0.00008 -0.00863 -0.00855 2.85881 R8 2.03370 0.00039 -0.00003 0.00282 0.00280 2.03649 R9 2.47830 0.00753 0.00008 0.00680 0.00688 2.48519 R10 2.02854 0.00018 -0.00003 0.00283 0.00280 2.03134 R11 2.47860 0.00733 0.00007 0.00762 0.00769 2.48628 R12 2.02858 0.00006 -0.00001 0.00088 0.00087 2.02945 R13 2.02543 0.00111 -0.00004 0.00579 0.00575 2.03119 R14 2.02833 0.00008 -0.00001 0.00074 0.00073 2.02906 R15 2.03099 0.00022 -0.00001 0.00166 0.00165 2.03264 A1 1.87975 -0.00148 0.00000 -0.01989 -0.01989 1.85986 A2 1.89267 0.00082 -0.00012 0.01533 0.01529 1.90796 A3 1.89013 0.00154 -0.00003 0.01720 0.01723 1.90736 A4 1.89366 0.00067 0.00001 -0.00132 -0.00132 1.89234 A5 1.87577 0.00084 -0.00007 0.00678 0.00664 1.88241 A6 2.02703 -0.00241 0.00020 -0.01916 -0.01894 2.00809 A7 1.88405 0.00053 0.00003 -0.00159 -0.00158 1.88247 A8 1.91243 -0.00063 0.00002 -0.00100 -0.00103 1.91141 A9 1.96981 0.00052 0.00005 0.00289 0.00292 1.97273 A10 1.88213 -0.00075 -0.00001 -0.01471 -0.01472 1.86741 A11 1.90362 -0.00081 -0.00015 0.00183 0.00169 1.90532 A12 1.90965 0.00107 0.00005 0.01147 0.01151 1.92116 A13 1.99410 0.00090 0.00009 -0.00353 -0.00415 1.98994 A14 2.22041 -0.00237 0.00003 -0.01077 -0.01146 2.20895 A15 2.06866 0.00148 -0.00012 0.01469 0.01384 2.08250 A16 2.02687 -0.00089 0.00012 -0.01307 -0.01297 2.01390 A17 2.16400 0.00094 -0.00010 0.01172 0.01161 2.17561 A18 2.09224 -0.00004 -0.00001 0.00145 0.00143 2.09367 A19 2.10748 0.00141 -0.00006 0.01227 0.01215 2.11963 A20 2.14314 -0.00029 -0.00002 0.00018 0.00010 2.14324 A21 2.03252 -0.00111 0.00008 -0.01226 -0.01224 2.02028 A22 2.12051 0.00057 -0.00004 0.00659 0.00655 2.12706 A23 2.12503 0.00092 -0.00006 0.00960 0.00955 2.13457 A24 2.03765 -0.00150 0.00010 -0.01620 -0.01610 2.02155 D1 1.01723 0.00037 0.00011 0.15429 0.15439 1.17161 D2 3.06257 -0.00058 0.00013 0.13528 0.13542 -3.08520 D3 -1.08792 0.00069 0.00024 0.15127 0.15151 -0.93641 D4 -1.01984 0.00132 0.00016 0.17027 0.17045 -0.84939 D5 1.02550 0.00037 0.00018 0.15127 0.15149 1.17699 D6 -3.12499 0.00164 0.00030 0.16725 0.16758 -2.95741 D7 -3.13386 0.00135 0.00010 0.17559 0.17565 -2.95821 D8 -1.08852 0.00041 0.00012 0.15658 0.15669 -0.93183 D9 1.04418 0.00168 0.00024 0.17257 0.17278 1.21696 D10 -0.58590 -0.00042 0.00044 -0.06737 -0.06680 -0.65270 D11 2.54907 0.00085 0.00066 0.00451 0.00498 2.55405 D12 1.44031 -0.00093 0.00039 -0.07831 -0.07775 1.36256 D13 -1.70791 0.00034 0.00061 -0.00644 -0.00597 -1.71387 D14 -2.71934 -0.00103 0.00049 -0.08769 -0.08704 -2.80639 D15 0.41563 0.00024 0.00070 -0.01582 -0.01526 0.40036 D16 -0.62438 -0.00044 0.00027 -0.12699 -0.12675 -0.75113 D17 2.53052 -0.00062 0.00022 -0.13531 -0.13510 2.39542 D18 -2.71831 -0.00089 0.00031 -0.12810 -0.12781 -2.84611 D19 0.43659 -0.00107 0.00026 -0.13642 -0.13616 0.30044 D20 1.50989 -0.00012 0.00037 -0.11802 -0.11764 1.39225 D21 -1.61840 -0.00031 0.00032 -0.12634 -0.12598 -1.74438 D22 3.13030 -0.00095 -0.00009 -0.04864 -0.04893 3.08137 D23 -0.02210 -0.00015 0.00000 -0.02783 -0.02803 -0.05013 D24 -0.01817 0.00037 0.00013 0.02588 0.02621 0.00804 D25 3.11262 0.00117 0.00021 0.04669 0.04711 -3.12345 D26 3.12444 0.00011 0.00007 0.00228 0.00236 3.12681 D27 -0.01740 0.00004 0.00007 -0.00037 -0.00029 -0.01768 D28 -0.00337 -0.00007 0.00001 -0.00623 -0.00624 -0.00961 D29 3.13797 -0.00015 0.00001 -0.00889 -0.00889 3.12908 Item Value Threshold Converged? Maximum Force 0.007528 0.000450 NO RMS Force 0.001593 0.000300 NO Maximum Displacement 0.377788 0.001800 NO RMS Displacement 0.116359 0.001200 NO Predicted change in Energy=-1.663818D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.700764 0.453571 -0.085692 2 1 0 -2.250850 -0.531399 0.000225 3 1 0 -2.396710 0.850425 -1.053192 4 6 0 -2.134374 1.371467 1.017689 5 1 0 -1.082529 1.536900 0.805696 6 1 0 -2.624692 2.341616 0.970599 7 6 0 -4.205288 0.315897 -0.093586 8 1 0 -4.563792 -0.548781 -0.627602 9 6 0 -2.275194 0.785297 2.405202 10 1 0 -3.221761 0.321380 2.615645 11 6 0 -5.072323 1.164608 0.413797 12 1 0 -6.130570 1.011291 0.314058 13 1 0 -4.776851 2.052801 0.942122 14 6 0 -1.339632 0.818123 3.329686 15 1 0 -1.492636 0.398847 4.306262 16 1 0 -0.375472 1.262288 3.156226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086265 0.000000 3 H 1.089035 1.743674 0.000000 4 C 1.542978 2.160948 2.151477 0.000000 5 H 2.141695 2.508310 2.377768 1.085674 0.000000 6 H 2.164775 3.055421 2.524154 1.088034 1.747291 7 C 1.510831 2.132262 2.116015 2.576402 3.471481 8 H 2.183861 2.396700 2.614412 3.506623 4.303905 9 C 2.548668 2.741933 3.461141 1.512817 2.132083 10 H 2.754294 2.917245 3.797493 2.199671 3.054459 11 C 2.525739 3.317860 3.067519 3.006496 4.026244 12 H 3.497773 4.186957 3.979567 4.073623 5.099087 13 H 2.814974 3.734427 3.330474 2.729947 3.732664 14 C 3.694644 3.706324 4.508667 2.506618 2.636906 15 H 4.555418 4.470146 5.453900 3.488915 3.703690 16 H 4.070754 4.085914 4.687668 2.771100 2.469885 6 7 8 9 10 6 H 0.000000 7 C 2.781063 0.000000 8 H 3.829980 1.077667 0.000000 9 C 2.145311 3.192106 4.026828 0.000000 10 H 2.672830 2.882236 3.616196 1.074939 0.000000 11 C 2.772413 1.315104 2.068530 3.454490 2.997290 12 H 3.806834 2.087212 2.403193 4.391796 3.772857 13 H 2.171638 2.101479 3.045925 3.163140 2.866497 14 C 3.088317 4.492551 5.284295 1.315685 2.073408 15 H 4.022754 5.169529 5.888380 2.091834 2.419517 16 H 3.316761 5.111206 5.927845 2.097737 3.046128 11 12 13 14 15 11 C 0.000000 12 H 1.073937 0.000000 13 H 1.074857 1.819825 0.000000 14 C 4.749258 5.664311 4.363412 0.000000 15 H 5.343392 6.150058 4.983881 1.073733 0.000000 16 H 5.439749 6.423555 4.989920 1.075627 1.821035 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 -0.717525 1.094300 -0.194613 2 1 0 -0.381541 1.483591 -1.151451 3 1 0 -1.159712 1.931671 0.343232 4 6 0 0.500208 0.588499 0.606681 5 1 0 1.109266 1.449179 0.865460 6 1 0 0.161915 0.145757 1.541216 7 6 0 -1.801908 0.068152 -0.426445 8 1 0 -2.470584 0.311848 -1.235672 9 6 0 1.344054 -0.403889 -0.162544 10 1 0 0.795363 -1.148911 -0.709695 11 6 0 -2.026291 -1.010447 0.291729 12 1 0 -2.857503 -1.658285 0.085011 13 1 0 -1.405461 -1.297396 1.120915 14 6 0 2.659451 -0.404500 -0.190036 15 1 0 3.214652 -1.139684 -0.741543 16 1 0 3.245664 0.329545 0.333896 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4772137 1.9275328 1.7133860 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9222123698 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688758046 A.U. after 12 cycles Convg = 0.2985D-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 0.001701895 0.000834692 0.000910445 2 1 -0.000113504 0.000971646 0.001008061 3 1 -0.000083399 -0.001038155 0.000233970 4 6 0.004740509 0.001154193 -0.000794162 5 1 -0.000379360 0.001574604 0.001319769 6 1 0.000770604 -0.001993263 0.000111048 7 6 -0.000733268 -0.001943503 -0.004339417 8 1 -0.001510003 0.000775869 0.001210179 9 6 -0.002057479 -0.000141931 -0.001775627 10 1 -0.000444002 0.000711308 0.000812491 11 6 -0.002369764 0.002045719 0.001728693 12 1 0.000467098 -0.000649399 0.000326302 13 1 -0.000539624 -0.001589044 -0.000486714 14 6 0.001806060 -0.000654554 0.000671035 15 1 -0.000493805 -0.000338883 -0.000369084 16 1 -0.000761959 0.000280701 -0.000566988 ------------------------------------------------------------------- Cartesian Forces: Max 0.004740509 RMS 0.001438900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004798121 RMS 0.001222434 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.04D-03 DEPred=-1.66D-03 R= 6.28D-01 SS= 1.41D+00 RLast= 5.98D-01 DXNew= 1.4270D+00 1.7945D+00 Trust test= 6.28D-01 RLast= 5.98D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00178 0.00232 0.00437 0.01266 0.01602 Eigenvalues --- 0.02681 0.02681 0.02704 0.02775 0.03719 Eigenvalues --- 0.04292 0.05236 0.05341 0.09311 0.09628 Eigenvalues --- 0.12883 0.13187 0.15409 0.15999 0.16000 Eigenvalues --- 0.16006 0.16085 0.16261 0.21644 0.22111 Eigenvalues --- 0.23252 0.25999 0.28169 0.28673 0.33038 Eigenvalues --- 0.37134 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37328 0.37984 Eigenvalues --- 0.54078 0.56458 RFO step: Lambda=-1.08703349D-03 EMin= 1.78350904D-03 Quartic linear search produced a step of -0.13812. Iteration 1 RMS(Cart)= 0.09261518 RMS(Int)= 0.00471241 Iteration 2 RMS(Cart)= 0.00695753 RMS(Int)= 0.00003500 Iteration 3 RMS(Cart)= 0.00002352 RMS(Int)= 0.00003128 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05274 -0.00085 -0.00008 -0.00168 -0.00176 2.05098 R2 2.05798 -0.00061 -0.00020 -0.00079 -0.00099 2.05698 R3 2.91581 0.00110 0.00132 0.00106 0.00238 2.91818 R4 2.85506 0.00480 0.00295 0.00731 0.01026 2.86532 R5 2.05163 -0.00039 -0.00013 -0.00058 -0.00071 2.05091 R6 2.05609 -0.00213 -0.00073 -0.00282 -0.00354 2.05254 R7 2.85881 -0.00089 0.00118 -0.00532 -0.00414 2.85467 R8 2.03649 -0.00072 -0.00039 -0.00060 -0.00099 2.03551 R9 2.48519 0.00209 -0.00095 0.00636 0.00541 2.49059 R10 2.03134 0.00024 -0.00039 0.00113 0.00074 2.03208 R11 2.48628 0.00019 -0.00106 0.00356 0.00250 2.48878 R12 2.02945 -0.00040 -0.00012 -0.00053 -0.00065 2.02879 R13 2.03119 -0.00170 -0.00079 -0.00192 -0.00272 2.02847 R14 2.02906 -0.00013 -0.00010 0.00002 -0.00008 2.02898 R15 2.03264 -0.00048 -0.00023 -0.00042 -0.00065 2.03199 A1 1.85986 0.00045 0.00275 -0.01189 -0.00914 1.85072 A2 1.90796 -0.00176 -0.00211 -0.00943 -0.01152 1.89645 A3 1.90736 -0.00108 -0.00238 -0.00204 -0.00437 1.90298 A4 1.89234 -0.00038 0.00018 0.00467 0.00472 1.89705 A5 1.88241 -0.00079 -0.00092 0.00528 0.00423 1.88664 A6 2.00809 0.00340 0.00262 0.01186 0.01441 2.02250 A7 1.88247 0.00218 0.00022 0.01546 0.01569 1.89816 A8 1.91141 0.00087 0.00014 -0.00046 -0.00034 1.91107 A9 1.97273 -0.00327 -0.00040 -0.00805 -0.00845 1.96428 A10 1.86741 -0.00087 0.00203 -0.01037 -0.00835 1.85906 A11 1.90532 0.00061 -0.00023 0.00196 0.00175 1.90707 A12 1.92116 0.00062 -0.00159 0.00153 -0.00008 1.92108 A13 1.98994 0.00093 0.00057 0.00425 0.00481 1.99476 A14 2.20895 0.00197 0.00158 0.00574 0.00732 2.21627 A15 2.08250 -0.00285 -0.00191 -0.00901 -0.01094 2.07157 A16 2.01390 0.00084 0.00179 -0.00101 0.00078 2.01468 A17 2.17561 -0.00077 -0.00160 0.00161 0.00000 2.17560 A18 2.09367 -0.00007 -0.00020 -0.00056 -0.00077 2.09290 A19 2.11963 -0.00067 -0.00168 0.00116 -0.00055 2.11909 A20 2.14324 0.00042 -0.00001 0.00279 0.00275 2.14599 A21 2.02028 0.00026 0.00169 -0.00384 -0.00218 2.01810 A22 2.12706 -0.00033 -0.00090 0.00091 0.00001 2.12706 A23 2.13457 -0.00065 -0.00132 0.00046 -0.00086 2.13372 A24 2.02155 0.00098 0.00222 -0.00137 0.00085 2.02240 D1 1.17161 -0.00045 -0.02132 0.02416 0.00285 1.17446 D2 -3.08520 0.00018 -0.01870 0.02014 0.00145 -3.08375 D3 -0.93641 -0.00066 -0.02093 0.01614 -0.00476 -0.94117 D4 -0.84939 0.00017 -0.02354 0.04082 0.01729 -0.83210 D5 1.17699 0.00080 -0.02092 0.03680 0.01589 1.19288 D6 -2.95741 -0.00004 -0.02315 0.03279 0.00968 -2.94773 D7 -2.95821 -0.00080 -0.02426 0.02264 -0.00167 -2.95987 D8 -0.93183 -0.00017 -0.02164 0.01862 -0.00306 -0.93490 D9 1.21696 -0.00101 -0.02386 0.01461 -0.00928 1.20768 D10 -0.65270 -0.00002 0.00923 -0.09206 -0.08280 -0.73550 D11 2.55405 -0.00093 -0.00069 -0.10946 -0.11017 2.44388 D12 1.36256 -0.00047 0.01074 -0.10433 -0.09360 1.26897 D13 -1.71387 -0.00139 0.00082 -0.12173 -0.12097 -1.83484 D14 -2.80639 0.00070 0.01202 -0.08661 -0.07453 -2.88092 D15 0.40036 -0.00022 0.00211 -0.10401 -0.10190 0.29846 D16 -0.75113 0.00010 0.01751 -0.16779 -0.15029 -0.90141 D17 2.39542 0.00004 0.01866 -0.17590 -0.15724 2.23818 D18 -2.84611 -0.00096 0.01765 -0.18350 -0.16584 -3.01195 D19 0.30044 -0.00102 0.01881 -0.19160 -0.17280 0.12764 D20 1.39225 -0.00062 0.01625 -0.17297 -0.15672 1.23553 D21 -1.74438 -0.00069 0.01740 -0.18107 -0.16367 -1.90806 D22 3.08137 0.00108 0.00676 0.01921 0.02593 3.10730 D23 -0.05013 0.00021 0.00387 0.00590 0.00973 -0.04040 D24 0.00804 -0.00002 -0.00362 0.00051 -0.00307 0.00497 D25 -3.12345 -0.00088 -0.00651 -0.01281 -0.01928 3.14046 D26 3.12681 0.00025 -0.00033 0.00992 0.00958 3.13639 D27 -0.01768 0.00032 0.00004 0.01081 0.01085 -0.00683 D28 -0.00961 0.00018 0.00086 0.00147 0.00233 -0.00728 D29 3.12908 0.00025 0.00123 0.00236 0.00360 3.13268 Item Value Threshold Converged? Maximum Force 0.004798 0.000450 NO RMS Force 0.001222 0.000300 NO Maximum Displacement 0.441295 0.001800 NO RMS Displacement 0.093651 0.001200 NO Predicted change in Energy=-7.078468D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.682856 0.463993 -0.072086 2 1 0 -2.233213 -0.514362 0.064249 3 1 0 -2.351883 0.813690 -1.048314 4 6 0 -2.128864 1.417325 1.009080 5 1 0 -1.073054 1.583147 0.820305 6 1 0 -2.613886 2.385257 0.921880 7 6 0 -4.191126 0.313769 -0.112097 8 1 0 -4.537424 -0.528649 -0.687119 9 6 0 -2.305788 0.872905 2.407040 10 1 0 -3.302378 0.554903 2.656089 11 6 0 -5.082448 1.113695 0.438078 12 1 0 -6.135786 0.938257 0.327182 13 1 0 -4.813871 1.971355 1.025031 14 6 0 -1.341584 0.770124 3.298249 15 1 0 -1.518751 0.379960 4.282726 16 1 0 -0.330526 1.068964 3.086842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085331 0.000000 3 H 1.088509 1.736549 0.000000 4 C 1.544237 2.152907 2.155685 0.000000 5 H 2.154143 2.513391 2.391486 1.085296 0.000000 6 H 2.164251 3.047660 2.533798 1.086160 1.740075 7 C 1.516261 2.133148 2.123497 2.593799 3.493289 8 H 2.191581 2.423663 2.590159 3.530590 4.328264 9 C 2.540758 2.723682 3.456168 1.510625 2.131151 10 H 2.799109 3.000678 3.833146 2.198533 3.065497 11 C 2.537799 3.302795 3.123355 3.023556 4.054840 12 H 3.508143 4.172446 4.028079 4.092665 5.127407 13 H 2.831436 3.709674 3.420575 2.741617 3.766474 14 C 3.640314 3.592167 4.462646 2.505788 2.621701 15 H 4.508502 4.371020 5.413152 3.487854 3.692515 16 H 3.984755 3.906816 4.609833 2.769923 2.439861 6 7 8 9 10 6 H 0.000000 7 C 2.801403 0.000000 8 H 3.844441 1.077145 0.000000 9 C 2.141923 3.195807 4.064280 0.000000 10 H 2.613751 2.917340 3.725113 1.075333 0.000000 11 C 2.818640 1.317964 2.064077 3.412423 2.898357 12 H 3.853732 2.089175 2.394866 4.358779 3.687678 13 H 2.240957 2.104391 3.042680 3.067086 2.636531 14 C 3.142377 4.467506 5.270993 1.317007 2.074464 15 H 4.063967 5.143971 5.885348 2.092994 2.420305 16 H 3.410780 5.070282 5.873086 2.098150 3.046590 11 12 13 14 15 11 C 0.000000 12 H 1.073590 0.000000 13 H 1.073419 1.817070 0.000000 14 C 4.721513 5.642683 4.320561 0.000000 15 H 5.293357 6.105328 4.899278 1.073691 0.000000 16 H 5.440470 6.429141 5.016548 1.075284 1.821194 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 -0.687019 1.096435 -0.205431 2 1 0 -0.318476 1.429852 -1.170290 3 1 0 -1.109976 1.976609 0.275458 4 6 0 0.509105 0.599688 0.635519 5 1 0 1.144104 1.446998 0.873653 6 1 0 0.148771 0.208101 1.582389 7 6 0 -1.804888 0.095220 -0.422189 8 1 0 -2.494882 0.363912 -1.204463 9 6 0 1.325795 -0.449145 -0.082085 10 1 0 0.767560 -1.279748 -0.475547 11 6 0 -2.022588 -1.010411 0.261343 12 1 0 -2.864413 -1.642311 0.050088 13 1 0 -1.379331 -1.343386 1.053540 14 6 0 2.631669 -0.399087 -0.245471 15 1 0 3.168729 -1.173403 -0.760071 16 1 0 3.225475 0.417176 0.125131 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3530354 1.9529213 1.7250334 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9787074748 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689460862 A.U. after 13 cycles Convg = 0.2397D-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 0.001162488 -0.000462602 -0.000341158 2 1 -0.000499400 -0.000449329 0.000924908 3 1 -0.000886893 0.000185587 -0.000020129 4 6 0.001686162 0.001730144 -0.000031645 5 1 -0.000239339 -0.000541277 0.000008902 6 1 -0.000804890 -0.000547773 0.000136172 7 6 -0.000863484 0.001404227 -0.000295784 8 1 0.000019393 0.000356669 0.000148325 9 6 -0.000647138 -0.000075936 0.000530263 10 1 0.000531472 0.000148510 0.000605055 11 6 0.000748421 -0.000640894 0.000677359 12 1 0.000272450 -0.000571630 -0.000388867 13 1 0.000358203 -0.000189672 -0.000617282 14 6 0.000223689 -0.000476248 -0.000457218 15 1 -0.000541366 -0.000192415 -0.000294379 16 1 -0.000519769 0.000322640 -0.000584523 ------------------------------------------------------------------- Cartesian Forces: Max 0.001730144 RMS 0.000636412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001920951 RMS 0.000490136 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -7.03D-04 DEPred=-7.08D-04 R= 9.93D-01 SS= 1.41D+00 RLast= 4.67D-01 DXNew= 2.4000D+00 1.4000D+00 Trust test= 9.93D-01 RLast= 4.67D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.00231 0.00462 0.01258 0.01556 Eigenvalues --- 0.02671 0.02681 0.02686 0.02831 0.03627 Eigenvalues --- 0.04382 0.05264 0.05454 0.09351 0.09815 Eigenvalues --- 0.12878 0.13243 0.14932 0.15994 0.16000 Eigenvalues --- 0.16006 0.16091 0.16285 0.21329 0.22075 Eigenvalues --- 0.22632 0.25995 0.28173 0.28773 0.33492 Eigenvalues --- 0.36903 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37306 0.37358 0.37852 Eigenvalues --- 0.54128 0.58010 RFO step: Lambda=-2.51653752D-04 EMin= 1.74053704D-03 Quartic linear search produced a step of 0.21114. Iteration 1 RMS(Cart)= 0.05368859 RMS(Int)= 0.00134674 Iteration 2 RMS(Cart)= 0.00209563 RMS(Int)= 0.00002523 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00002518 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05098 0.00031 -0.00037 0.00137 0.00099 2.05197 R2 2.05698 -0.00019 -0.00021 -0.00021 -0.00042 2.05657 R3 2.91818 0.00005 0.00050 0.00001 0.00051 2.91869 R4 2.86532 -0.00056 0.00217 -0.00344 -0.00127 2.86405 R5 2.05091 -0.00032 -0.00015 -0.00067 -0.00082 2.05009 R6 2.05254 -0.00014 -0.00075 0.00004 -0.00071 2.05183 R7 2.85467 0.00002 -0.00087 -0.00048 -0.00135 2.85332 R8 2.03551 -0.00036 -0.00021 -0.00096 -0.00117 2.03434 R9 2.49059 -0.00192 0.00114 -0.00511 -0.00397 2.48663 R10 2.03208 -0.00040 0.00016 -0.00111 -0.00096 2.03113 R11 2.48878 -0.00149 0.00053 -0.00406 -0.00354 2.48525 R12 2.02879 -0.00013 -0.00014 -0.00033 -0.00047 2.02832 R13 2.02847 -0.00040 -0.00057 -0.00104 -0.00161 2.02685 R14 2.02898 -0.00011 -0.00002 -0.00028 -0.00029 2.02869 R15 2.03199 -0.00028 -0.00014 -0.00077 -0.00091 2.03109 A1 1.85072 0.00047 -0.00193 0.01045 0.00851 1.85924 A2 1.89645 -0.00013 -0.00243 -0.00072 -0.00316 1.89329 A3 1.90298 -0.00016 -0.00092 -0.00383 -0.00475 1.89823 A4 1.89705 0.00040 0.00100 0.00428 0.00525 1.90230 A5 1.88664 -0.00056 0.00089 -0.00679 -0.00592 1.88072 A6 2.02250 0.00002 0.00304 -0.00212 0.00091 2.02341 A7 1.89816 -0.00005 0.00331 -0.00337 -0.00007 1.89809 A8 1.91107 0.00015 -0.00007 0.00006 -0.00003 1.91104 A9 1.96428 -0.00088 -0.00178 -0.00659 -0.00839 1.95589 A10 1.85906 0.00034 -0.00176 0.00985 0.00808 1.86715 A11 1.90707 0.00027 0.00037 0.00012 0.00048 1.90755 A12 1.92108 0.00023 -0.00002 0.00079 0.00076 1.92183 A13 1.99476 0.00004 0.00102 -0.00058 0.00036 1.99512 A14 2.21627 0.00013 0.00154 0.00153 0.00300 2.21927 A15 2.07157 -0.00017 -0.00231 -0.00052 -0.00290 2.06866 A16 2.01468 0.00119 0.00016 0.00684 0.00695 2.02163 A17 2.17560 -0.00101 0.00000 -0.00449 -0.00455 2.17106 A18 2.09290 -0.00019 -0.00016 -0.00239 -0.00260 2.09030 A19 2.11909 -0.00067 -0.00012 -0.00455 -0.00469 2.11439 A20 2.14599 -0.00015 0.00058 -0.00065 -0.00010 2.14589 A21 2.01810 0.00082 -0.00046 0.00527 0.00479 2.02289 A22 2.12706 -0.00031 0.00000 -0.00192 -0.00192 2.12515 A23 2.13372 -0.00062 -0.00018 -0.00413 -0.00431 2.12941 A24 2.02240 0.00094 0.00018 0.00605 0.00622 2.02863 D1 1.17446 0.00018 0.00060 0.03749 0.03810 1.21256 D2 -3.08375 0.00064 0.00031 0.04741 0.04772 -3.03603 D3 -0.94117 0.00044 -0.00101 0.04394 0.04294 -0.89824 D4 -0.83210 -0.00052 0.00365 0.02326 0.02692 -0.80518 D5 1.19288 -0.00007 0.00336 0.03318 0.03654 1.22942 D6 -2.94773 -0.00027 0.00204 0.02971 0.03176 -2.91597 D7 -2.95987 -0.00012 -0.00035 0.03031 0.02996 -2.92992 D8 -0.93490 0.00034 -0.00065 0.04023 0.03958 -0.89532 D9 1.20768 0.00014 -0.00196 0.03676 0.03480 1.24247 D10 -0.73550 -0.00015 -0.01748 -0.01693 -0.03439 -0.76989 D11 2.44388 -0.00031 -0.02326 -0.03070 -0.05398 2.38990 D12 1.26897 0.00003 -0.01976 -0.01021 -0.02996 1.23901 D13 -1.83484 -0.00013 -0.02554 -0.02399 -0.04955 -1.88439 D14 -2.88092 0.00014 -0.01574 -0.01136 -0.02708 -2.90800 D15 0.29846 -0.00002 -0.02152 -0.02514 -0.04667 0.25179 D16 -0.90141 -0.00016 -0.03173 -0.06344 -0.09515 -0.99657 D17 2.23818 -0.00037 -0.03320 -0.08180 -0.11502 2.12316 D18 -3.01195 0.00028 -0.03502 -0.05494 -0.08993 -3.10189 D19 0.12764 0.00008 -0.03648 -0.07329 -0.10980 0.01784 D20 1.23553 -0.00042 -0.03309 -0.06738 -0.10045 1.13508 D21 -1.90806 -0.00062 -0.03456 -0.08574 -0.12031 -2.02837 D22 3.10730 0.00009 0.00547 0.00672 0.01217 3.11946 D23 -0.04040 0.00043 0.00205 0.02185 0.02388 -0.01652 D24 0.00497 -0.00008 -0.00065 -0.00760 -0.00822 -0.00325 D25 3.14046 0.00025 -0.00407 0.00753 0.00349 -3.13924 D26 3.13639 0.00025 0.00202 0.01543 0.01742 -3.12937 D27 -0.00683 0.00029 0.00229 0.01716 0.01943 0.01259 D28 -0.00728 0.00004 0.00049 -0.00369 -0.00317 -0.01045 D29 3.13268 0.00008 0.00076 -0.00195 -0.00116 3.13151 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.203458 0.001800 NO RMS Displacement 0.053769 0.001200 NO Predicted change in Energy=-1.638256D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.674359 0.465785 -0.046843 2 1 0 -2.233504 -0.509400 0.136861 3 1 0 -2.326035 0.783163 -1.027819 4 6 0 -2.144189 1.451085 1.017864 5 1 0 -1.091526 1.634284 0.830088 6 1 0 -2.654928 2.403829 0.916133 7 6 0 -4.180669 0.314186 -0.117952 8 1 0 -4.514337 -0.529692 -0.697127 9 6 0 -2.315370 0.917303 2.419865 10 1 0 -3.320010 0.662568 2.704579 11 6 0 -5.085080 1.100162 0.425909 12 1 0 -6.133896 0.912098 0.296756 13 1 0 -4.832311 1.960625 1.014217 14 6 0 -1.329102 0.732614 3.270011 15 1 0 -1.497910 0.339581 4.254648 16 1 0 -0.310211 0.966141 3.019947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085857 0.000000 3 H 1.088289 1.742344 0.000000 4 C 1.544506 2.151196 2.159632 0.000000 5 H 2.154010 2.525878 2.387517 1.084860 0.000000 6 H 2.164189 3.044957 2.552191 1.085783 1.744657 7 C 1.515589 2.129478 2.118364 2.594199 3.490594 8 H 2.190745 2.428610 2.573249 3.533026 4.327911 9 C 2.533257 2.693379 3.450309 1.509911 2.130551 10 H 2.833004 3.024430 3.864366 2.202117 3.069868 11 C 2.537224 3.287206 3.134668 3.020331 4.049336 12 H 3.505090 4.154429 4.033724 4.090021 5.121669 13 H 2.831458 3.691148 3.440603 2.735990 3.759505 14 C 3.589211 3.489580 4.412230 2.500546 2.612025 15 H 4.461254 4.268259 5.365353 3.482798 3.683614 16 H 3.904453 3.766757 4.525642 2.758075 2.419163 6 7 8 9 10 6 H 0.000000 7 C 2.786364 0.000000 8 H 3.829563 1.076526 0.000000 9 C 2.141558 3.206806 4.079815 0.000000 10 H 2.583189 2.971327 3.797302 1.074827 0.000000 11 C 2.800983 1.315865 2.059947 3.417689 2.915356 12 H 3.835637 2.084365 2.385275 4.369069 3.711851 13 H 2.224196 2.101715 3.038336 3.065837 2.613299 14 C 3.176715 4.448012 5.241882 1.315136 2.070830 15 H 4.092126 5.130056 5.862981 2.090080 2.413935 16 H 3.462755 5.025127 5.807653 2.093596 3.041464 11 12 13 14 15 11 C 0.000000 12 H 1.073342 0.000000 13 H 1.072565 1.818869 0.000000 14 C 4.725609 5.653186 4.343857 0.000000 15 H 5.301464 6.122504 4.924064 1.073537 0.000000 16 H 5.435657 6.429152 5.045923 1.074805 1.824196 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 -0.656670 1.089347 -0.206039 2 1 0 -0.257142 1.384804 -1.171528 3 1 0 -1.067752 1.989224 0.247398 4 6 0 0.507205 0.572674 0.668000 5 1 0 1.145965 1.409915 0.928643 6 1 0 0.112785 0.173373 1.597471 7 6 0 -1.800171 0.119680 -0.427756 8 1 0 -2.480348 0.408092 -1.210754 9 6 0 1.326758 -0.477987 -0.042123 10 1 0 0.786255 -1.342230 -0.382996 11 6 0 -2.040784 -0.990580 0.236271 12 1 0 -2.895827 -1.598626 0.009899 13 1 0 -1.411923 -1.343401 1.030278 14 6 0 2.617071 -0.380356 -0.276949 15 1 0 3.156731 -1.149494 -0.796251 16 1 0 3.190796 0.471676 0.039415 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3921679 1.9551883 1.7363155 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2294663330 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689602337 A.U. after 11 cycles Convg = 0.2658D-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 0.000134968 -0.000592570 -0.001032348 2 1 -0.000067331 0.000094023 -0.000055953 3 1 0.000144983 -0.000021593 0.000162521 4 6 0.000045265 0.001309060 0.000045589 5 1 -0.000208765 -0.000253967 0.000074207 6 1 0.000098645 -0.000150295 -0.000169827 7 6 0.000489661 -0.000828724 0.000911660 8 1 0.000250527 -0.000020349 -0.000450225 9 6 -0.001297213 -0.000533449 -0.000863930 10 1 -0.000021065 0.000249471 0.000054681 11 6 -0.000838209 0.000861410 0.000091161 12 1 -0.000058976 -0.000017476 -0.000024204 13 1 0.000053917 0.000049725 0.000174085 14 6 0.001241889 -0.000245599 0.001106864 15 1 0.000022030 -0.000005401 -0.000028929 16 1 0.000009673 0.000105734 0.000004647 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309060 RMS 0.000510888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001675329 RMS 0.000297548 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= -1.41D-04 DEPred=-1.64D-04 R= 8.64D-01 SS= 1.41D+00 RLast= 3.03D-01 DXNew= 2.4000D+00 9.0847D-01 Trust test= 8.64D-01 RLast= 3.03D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00231 0.00497 0.01305 0.01631 Eigenvalues --- 0.02639 0.02681 0.02695 0.02857 0.03623 Eigenvalues --- 0.04437 0.05235 0.05356 0.09225 0.09827 Eigenvalues --- 0.12864 0.13296 0.14727 0.15988 0.16000 Eigenvalues --- 0.16011 0.16101 0.16296 0.21120 0.22144 Eigenvalues --- 0.22651 0.26146 0.28202 0.28744 0.33438 Eigenvalues --- 0.36866 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37322 0.37427 0.37844 Eigenvalues --- 0.54154 0.62146 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.07930014D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94132 0.05868 Iteration 1 RMS(Cart)= 0.01334688 RMS(Int)= 0.00009981 Iteration 2 RMS(Cart)= 0.00013478 RMS(Int)= 0.00001054 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001054 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05197 -0.00012 -0.00006 -0.00007 -0.00012 2.05185 R2 2.05657 -0.00011 0.00002 -0.00029 -0.00027 2.05630 R3 2.91869 0.00042 -0.00003 0.00153 0.00150 2.92020 R4 2.86405 0.00007 0.00007 -0.00024 -0.00017 2.86388 R5 2.05009 -0.00026 0.00005 -0.00078 -0.00073 2.04936 R6 2.05183 -0.00016 0.00004 -0.00044 -0.00039 2.05144 R7 2.85332 0.00041 0.00008 0.00106 0.00114 2.85446 R8 2.03434 0.00018 0.00007 0.00027 0.00034 2.03468 R9 2.48663 0.00121 0.00023 0.00137 0.00161 2.48823 R10 2.03113 -0.00002 0.00006 -0.00027 -0.00022 2.03091 R11 2.48525 0.00168 0.00021 0.00229 0.00249 2.48774 R12 2.02832 0.00006 0.00003 0.00009 0.00012 2.02844 R13 2.02685 0.00015 0.00009 0.00012 0.00022 2.02707 R14 2.02869 -0.00003 0.00002 -0.00011 -0.00009 2.02860 R15 2.03109 0.00003 0.00005 -0.00006 -0.00001 2.03108 A1 1.85924 -0.00008 -0.00050 0.00083 0.00034 1.85957 A2 1.89329 0.00022 0.00019 0.00012 0.00030 1.89359 A3 1.89823 0.00004 0.00028 -0.00110 -0.00082 1.89741 A4 1.90230 -0.00003 -0.00031 0.00054 0.00023 1.90253 A5 1.88072 0.00035 0.00035 0.00123 0.00157 1.88229 A6 2.02341 -0.00047 -0.00005 -0.00143 -0.00149 2.02192 A7 1.89809 -0.00001 0.00000 -0.00184 -0.00184 1.89625 A8 1.91104 0.00001 0.00000 0.00062 0.00062 1.91166 A9 1.95589 -0.00028 0.00049 -0.00246 -0.00197 1.95392 A10 1.86715 0.00002 -0.00047 0.00211 0.00163 1.86878 A11 1.90755 0.00004 -0.00003 -0.00133 -0.00137 1.90618 A12 1.92183 0.00023 -0.00004 0.00306 0.00302 1.92485 A13 1.99512 -0.00045 -0.00002 -0.00280 -0.00287 1.99225 A14 2.21927 0.00023 -0.00018 0.00170 0.00148 2.22074 A15 2.06866 0.00022 0.00017 0.00083 0.00095 2.06962 A16 2.02163 0.00002 -0.00041 0.00121 0.00080 2.02243 A17 2.17106 -0.00010 0.00027 -0.00108 -0.00081 2.17024 A18 2.09030 0.00008 0.00015 -0.00004 0.00011 2.09041 A19 2.11439 -0.00001 0.00028 -0.00081 -0.00053 2.11386 A20 2.14589 -0.00002 0.00001 0.00001 0.00002 2.14591 A21 2.02289 0.00002 -0.00028 0.00080 0.00052 2.02341 A22 2.12515 0.00004 0.00011 -0.00003 0.00009 2.12523 A23 2.12941 -0.00004 0.00025 -0.00092 -0.00067 2.12874 A24 2.02863 0.00001 -0.00037 0.00095 0.00058 2.02921 D1 1.21256 -0.00006 -0.00224 -0.00548 -0.00772 1.20484 D2 -3.03603 -0.00003 -0.00280 -0.00366 -0.00646 -3.04249 D3 -0.89824 0.00008 -0.00252 -0.00099 -0.00351 -0.90175 D4 -0.80518 -0.00006 -0.00158 -0.00683 -0.00841 -0.81358 D5 1.22942 -0.00003 -0.00214 -0.00500 -0.00714 1.22227 D6 -2.91597 0.00008 -0.00186 -0.00234 -0.00420 -2.92017 D7 -2.92992 -0.00016 -0.00176 -0.00785 -0.00961 -2.93953 D8 -0.89532 -0.00013 -0.00232 -0.00603 -0.00835 -0.90367 D9 1.24247 -0.00002 -0.00204 -0.00336 -0.00541 1.23707 D10 -0.76989 -0.00021 0.00202 -0.02831 -0.02629 -0.79618 D11 2.38990 0.00004 0.00317 -0.01030 -0.00714 2.38275 D12 1.23901 -0.00010 0.00176 -0.02725 -0.02549 1.21352 D13 -1.88439 0.00015 0.00291 -0.00925 -0.00634 -1.89073 D14 -2.90800 -0.00019 0.00159 -0.02658 -0.02498 -2.93298 D15 0.25179 0.00005 0.00274 -0.00857 -0.00584 0.24595 D16 -0.99657 -0.00013 0.00558 -0.03049 -0.02490 -1.02147 D17 2.12316 -0.00001 0.00675 -0.02566 -0.01891 2.10426 D18 -3.10189 0.00004 0.00528 -0.02567 -0.02040 -3.12229 D19 0.01784 0.00016 0.00644 -0.02084 -0.01440 0.00344 D20 1.13508 -0.00014 0.00589 -0.02923 -0.02333 1.11175 D21 -2.02837 -0.00003 0.00706 -0.02439 -0.01733 -2.04570 D22 3.11946 -0.00014 -0.00071 -0.00979 -0.01051 3.10895 D23 -0.01652 -0.00023 -0.00140 -0.00971 -0.01112 -0.02764 D24 -0.00325 0.00012 0.00048 0.00892 0.00941 0.00616 D25 -3.13924 0.00003 -0.00020 0.00901 0.00881 -3.13043 D26 -3.12937 -0.00005 -0.00102 -0.00067 -0.00169 -3.13106 D27 0.01259 0.00002 -0.00114 0.00211 0.00097 0.01356 D28 -0.01045 0.00008 0.00019 0.00435 0.00454 -0.00591 D29 3.13151 0.00015 0.00007 0.00713 0.00720 3.13871 Item Value Threshold Converged? Maximum Force 0.001675 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.064015 0.001800 NO RMS Displacement 0.013349 0.001200 NO Predicted change in Energy=-1.892888D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.671616 0.466069 -0.046337 2 1 0 -2.228806 -0.507475 0.140943 3 1 0 -2.324477 0.780640 -1.028478 4 6 0 -2.143695 1.457133 1.015289 5 1 0 -1.089951 1.634608 0.830339 6 1 0 -2.651429 2.410420 0.906099 7 6 0 -4.177584 0.310393 -0.113876 8 1 0 -4.507951 -0.522905 -0.710341 9 6 0 -2.319813 0.927735 2.418988 10 1 0 -3.328198 0.696443 2.709974 11 6 0 -5.084772 1.091787 0.434005 12 1 0 -6.132996 0.904876 0.298014 13 1 0 -4.834372 1.946129 1.032370 14 6 0 -1.332507 0.726518 3.266217 15 1 0 -1.504260 0.339070 4.252504 16 1 0 -0.311010 0.942890 3.011425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085791 0.000000 3 H 1.088146 1.742394 0.000000 4 C 1.545302 2.152072 2.160396 0.000000 5 H 2.153069 2.522059 2.389251 1.084472 0.000000 6 H 2.165189 3.046011 2.550622 1.085574 1.745232 7 C 1.515499 2.128750 2.119347 2.593595 3.489780 8 H 2.188858 2.432986 2.562810 3.533845 4.325654 9 C 2.532731 2.693993 3.450606 1.510514 2.129798 10 H 2.842784 3.042696 3.871765 2.203101 3.069679 11 C 2.538813 3.286345 3.139251 3.020150 4.050967 12 H 3.506035 4.154769 4.034827 4.090721 5.123298 13 H 2.834026 3.688332 3.450367 2.734804 3.762786 14 C 3.582466 3.477561 4.408100 2.501699 2.610932 15 H 4.456330 4.259876 5.362510 3.484035 3.682565 16 H 3.892265 3.744485 4.516768 2.758213 2.417097 6 7 8 9 10 6 H 0.000000 7 C 2.789196 0.000000 8 H 3.829354 1.076708 0.000000 9 C 2.144099 3.201222 4.084729 0.000000 10 H 2.578701 2.973990 3.818007 1.074713 0.000000 11 C 2.807637 1.316715 2.061426 3.407649 2.902048 12 H 3.841580 2.084874 2.386653 4.363418 3.705116 13 H 2.235342 2.102590 3.039692 3.046776 2.577718 14 C 3.185159 4.437640 5.239992 1.316456 2.071978 15 H 4.099379 5.119839 5.864724 2.091275 2.415339 16 H 3.473269 5.011781 5.797794 2.094398 3.042209 11 12 13 14 15 11 C 0.000000 12 H 1.073407 0.000000 13 H 1.072680 1.819316 0.000000 14 C 4.715330 5.646834 4.329040 0.000000 15 H 5.288439 6.114190 4.903218 1.073488 0.000000 16 H 5.427161 6.423361 5.038249 1.074799 1.824479 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 -0.654492 1.091207 -0.206555 2 1 0 -0.252059 1.383431 -1.171747 3 1 0 -1.066509 1.992380 0.243099 4 6 0 0.506771 0.575583 0.672967 5 1 0 1.148595 1.412488 0.925419 6 1 0 0.110371 0.185372 1.605209 7 6 0 -1.796084 0.119753 -0.429670 8 1 0 -2.486137 0.420341 -1.199588 9 6 0 1.322920 -0.481767 -0.032415 10 1 0 0.784449 -1.356368 -0.348853 11 6 0 -2.035744 -0.993476 0.231407 12 1 0 -2.895507 -1.596470 0.009129 13 1 0 -1.401122 -1.353187 1.017858 14 6 0 2.610931 -0.380165 -0.284925 15 1 0 3.148977 -1.154298 -0.798345 16 1 0 3.183133 0.479508 0.012970 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3525194 1.9628828 1.7409046 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2559747332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689609487 A.U. after 10 cycles Convg = 0.5406D-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 -0.000147877 -0.000414565 0.000114904 2 1 0.000119520 0.000110194 0.000015323 3 1 -0.000090311 0.000024493 0.000054913 4 6 0.000223178 0.000065306 0.000038940 5 1 0.000033060 0.000000639 0.000010858 6 1 -0.000025734 -0.000148090 -0.000008299 7 6 -0.000098969 0.000711380 -0.000732121 8 1 -0.000005534 -0.000294192 0.000251888 9 6 -0.000079865 0.000255736 0.000324329 10 1 0.000106249 -0.000188668 -0.000010319 11 6 -0.000013115 -0.000075626 -0.000085288 12 1 -0.000000969 -0.000042570 0.000092217 13 1 0.000039664 -0.000021500 0.000087321 14 6 -0.000092733 0.000134226 -0.000092825 15 1 0.000005780 -0.000049322 -0.000038066 16 1 0.000027655 -0.000067440 -0.000023773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732121 RMS 0.000195195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000207014 RMS 0.000095732 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= -7.15D-06 DEPred=-1.89D-05 R= 3.78D-01 Trust test= 3.78D-01 RLast= 7.42D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00231 0.00586 0.01349 0.01989 Eigenvalues --- 0.02597 0.02685 0.02751 0.02938 0.03750 Eigenvalues --- 0.04446 0.05119 0.05336 0.09112 0.09841 Eigenvalues --- 0.12842 0.13465 0.14396 0.15953 0.16000 Eigenvalues --- 0.16010 0.16071 0.16211 0.20794 0.22040 Eigenvalues --- 0.23096 0.26071 0.28158 0.28526 0.33587 Eigenvalues --- 0.36805 0.37185 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37268 0.37312 0.37405 0.37886 Eigenvalues --- 0.54112 0.60982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.36872042D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61401 0.37841 0.00758 Iteration 1 RMS(Cart)= 0.00630187 RMS(Int)= 0.00002307 Iteration 2 RMS(Cart)= 0.00003030 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05185 -0.00005 0.00004 -0.00021 -0.00017 2.05168 R2 2.05630 -0.00007 0.00011 -0.00029 -0.00018 2.05611 R3 2.92020 0.00021 -0.00058 0.00115 0.00057 2.92076 R4 2.86388 0.00007 0.00008 0.00028 0.00036 2.86424 R5 2.04936 0.00003 0.00029 -0.00033 -0.00004 2.04932 R6 2.05144 -0.00012 0.00016 -0.00047 -0.00031 2.05113 R7 2.85446 0.00012 -0.00043 0.00096 0.00053 2.85499 R8 2.03468 0.00009 -0.00012 0.00031 0.00019 2.03487 R9 2.48823 -0.00006 -0.00059 0.00080 0.00021 2.48845 R10 2.03091 -0.00006 0.00009 -0.00017 -0.00008 2.03083 R11 2.48774 -0.00015 -0.00094 0.00115 0.00021 2.48795 R12 2.02844 0.00000 -0.00004 0.00005 0.00001 2.02845 R13 2.02707 0.00004 -0.00007 0.00017 0.00010 2.02717 R14 2.02860 -0.00002 0.00004 -0.00009 -0.00005 2.02855 R15 2.03108 0.00002 0.00001 0.00002 0.00003 2.03111 A1 1.85957 0.00003 -0.00019 0.00030 0.00010 1.85968 A2 1.89359 -0.00017 -0.00009 -0.00016 -0.00026 1.89334 A3 1.89741 0.00015 0.00035 0.00079 0.00114 1.89855 A4 1.90253 0.00002 -0.00013 -0.00026 -0.00039 1.90215 A5 1.88229 -0.00016 -0.00056 0.00012 -0.00045 1.88185 A6 2.02192 0.00013 0.00057 -0.00069 -0.00013 2.02179 A7 1.89625 0.00000 0.00071 -0.00062 0.00009 1.89635 A8 1.91166 -0.00015 -0.00024 -0.00031 -0.00055 1.91111 A9 1.95392 0.00020 0.00083 -0.00062 0.00020 1.95412 A10 1.86878 0.00006 -0.00069 0.00106 0.00037 1.86915 A11 1.90618 -0.00011 0.00052 -0.00068 -0.00015 1.90603 A12 1.92485 -0.00001 -0.00117 0.00122 0.00005 1.92490 A13 1.99225 -0.00001 0.00110 -0.00122 -0.00011 1.99214 A14 2.22074 -0.00001 -0.00059 0.00057 -0.00002 2.22072 A15 2.06962 0.00002 -0.00034 0.00074 0.00040 2.07001 A16 2.02243 0.00016 -0.00036 0.00091 0.00055 2.02297 A17 2.17024 -0.00016 0.00035 -0.00095 -0.00060 2.16965 A18 2.09041 0.00000 -0.00002 0.00003 0.00000 2.09041 A19 2.11386 0.00005 0.00024 -0.00013 0.00011 2.11397 A20 2.14591 -0.00005 -0.00001 -0.00026 -0.00027 2.14564 A21 2.02341 0.00001 -0.00024 0.00041 0.00017 2.02357 A22 2.12523 -0.00001 -0.00002 -0.00005 -0.00007 2.12516 A23 2.12874 0.00001 0.00029 -0.00033 -0.00004 2.12870 A24 2.02921 0.00000 -0.00027 0.00038 0.00011 2.02932 D1 1.20484 -0.00003 0.00269 0.00050 0.00319 1.20803 D2 -3.04249 -0.00004 0.00213 0.00125 0.00338 -3.03910 D3 -0.90175 -0.00002 0.00103 0.00216 0.00320 -0.89855 D4 -0.81358 0.00002 0.00304 0.00038 0.00342 -0.81016 D5 1.22227 0.00000 0.00248 0.00113 0.00361 1.22588 D6 -2.92017 0.00003 0.00138 0.00204 0.00342 -2.91675 D7 -2.93953 0.00013 0.00348 0.00092 0.00440 -2.93512 D8 -0.90367 0.00011 0.00292 0.00167 0.00459 -0.89908 D9 1.23707 0.00014 0.00182 0.00258 0.00441 1.24147 D10 -0.79618 0.00014 0.01041 0.00313 0.01354 -0.78265 D11 2.38275 -0.00009 0.00317 0.00032 0.00348 2.38624 D12 1.21352 0.00017 0.01007 0.00395 0.01401 1.22753 D13 -1.89073 -0.00006 0.00282 0.00113 0.00396 -1.88678 D14 -2.93298 0.00016 0.00985 0.00322 0.01306 -2.91992 D15 0.24595 -0.00007 0.00261 0.00040 0.00301 0.24897 D16 -1.02147 0.00011 0.01033 -0.00127 0.00906 -1.01241 D17 2.10426 0.00001 0.00817 -0.00218 0.00599 2.11025 D18 -3.12229 0.00006 0.00856 0.00036 0.00892 -3.11337 D19 0.00344 -0.00004 0.00639 -0.00054 0.00585 0.00929 D20 1.11175 0.00006 0.00977 -0.00124 0.00853 1.12028 D21 -2.04570 -0.00004 0.00760 -0.00214 0.00546 -2.04025 D22 3.10895 0.00021 0.00397 0.00336 0.00733 3.11628 D23 -0.02764 0.00005 0.00411 -0.00166 0.00246 -0.02519 D24 0.00616 -0.00003 -0.00357 0.00047 -0.00311 0.00305 D25 -3.13043 -0.00019 -0.00343 -0.00455 -0.00798 -3.13841 D26 -3.13106 0.00010 0.00052 0.00214 0.00266 -3.12840 D27 0.01356 -0.00001 -0.00052 0.00090 0.00038 0.01394 D28 -0.00591 0.00000 -0.00173 0.00120 -0.00052 -0.00643 D29 3.13871 -0.00012 -0.00277 -0.00004 -0.00280 3.13591 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.027427 0.001800 NO RMS Displacement 0.006302 0.001200 NO Predicted change in Energy=-6.727855D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.672683 0.465650 -0.046128 2 1 0 -2.230715 -0.508216 0.140959 3 1 0 -2.324065 0.780907 -1.027416 4 6 0 -2.144809 1.455626 1.016972 5 1 0 -1.091545 1.634983 0.831218 6 1 0 -2.654376 2.407984 0.909866 7 6 0 -4.178997 0.312565 -0.116093 8 1 0 -4.509496 -0.527528 -0.703057 9 6 0 -2.318457 0.923471 2.420241 10 1 0 -3.324849 0.681929 2.709637 11 6 0 -5.085821 1.097139 0.428105 12 1 0 -6.134186 0.908066 0.296233 13 1 0 -4.834649 1.953820 1.022887 14 6 0 -1.329899 0.728510 3.267644 15 1 0 -1.498944 0.336641 4.252623 16 1 0 -0.309943 0.952784 3.013445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085704 0.000000 3 H 1.088048 1.742312 0.000000 4 C 1.545602 2.152081 2.160301 0.000000 5 H 2.153386 2.523384 2.388111 1.084453 0.000000 6 H 2.164930 3.045477 2.551382 1.085411 1.745324 7 C 1.515689 2.129686 2.119110 2.593906 3.489778 8 H 2.189027 2.430140 2.567746 3.533149 4.325834 9 C 2.533387 2.693055 3.450608 1.510796 2.129919 10 H 2.840129 3.035075 3.870004 2.203682 3.069921 11 C 2.539076 3.288046 3.137808 3.020733 4.050434 12 H 3.506415 4.155364 4.035497 4.090772 5.122777 13 H 2.833997 3.690513 3.447100 2.735594 3.761545 14 C 3.585143 3.480965 4.408929 2.501660 2.610494 15 H 4.457977 4.260874 5.362556 3.484064 3.682075 16 H 3.896258 3.751674 4.518273 2.757805 2.416281 6 7 8 9 10 6 H 0.000000 7 C 2.787085 0.000000 8 H 3.828867 1.076806 0.000000 9 C 2.144260 3.204341 4.081793 0.000000 10 H 2.582242 2.975021 3.809547 1.074670 0.000000 11 C 2.803985 1.316828 2.061849 3.414245 2.911840 12 H 3.838669 2.085041 2.387285 4.367085 3.710529 13 H 2.229939 2.102587 3.040015 3.057031 2.596599 14 C 3.183393 4.442978 5.239650 1.316568 2.072044 15 H 4.098720 5.125324 5.862505 2.091314 2.415359 16 H 3.469729 5.017317 5.799996 2.094488 3.042256 11 12 13 14 15 11 C 0.000000 12 H 1.073410 0.000000 13 H 1.072733 1.819457 0.000000 14 C 4.722904 5.651787 4.338616 0.000000 15 H 5.298205 6.120867 4.916644 1.073462 0.000000 16 H 5.432664 6.427056 5.043546 1.074815 1.824532 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 -0.654595 1.090563 -0.206270 2 1 0 -0.252011 1.383948 -1.170948 3 1 0 -1.065298 1.991344 0.245133 4 6 0 0.506763 0.572496 0.672217 5 1 0 1.147577 1.408963 0.928574 6 1 0 0.109554 0.178141 1.602178 7 6 0 -1.797827 0.120697 -0.429187 8 1 0 -2.481010 0.416564 -1.207156 9 6 0 1.324873 -0.481378 -0.036690 10 1 0 0.786518 -1.351641 -0.364917 11 6 0 -2.040278 -0.991124 0.233465 12 1 0 -2.897223 -1.596477 0.006747 13 1 0 -1.408206 -1.349358 1.022711 14 6 0 2.614441 -0.379466 -0.281597 15 1 0 3.153771 -1.149428 -0.799865 16 1 0 3.186072 0.477215 0.025914 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3704493 1.9579804 1.7381893 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1975952024 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689615202 A.U. after 9 cycles Convg = 0.5128D-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 -0.000125042 -0.000019418 -0.000031411 2 1 -0.000018228 0.000032366 -0.000007080 3 1 0.000028926 0.000020340 -0.000003158 4 6 0.000066023 -0.000000363 0.000081966 5 1 0.000020986 0.000033237 0.000015932 6 1 0.000011032 -0.000022778 0.000000328 7 6 -0.000091390 0.000045431 0.000131310 8 1 -0.000040790 0.000038389 -0.000044859 9 6 0.000183415 0.000008843 0.000128612 10 1 -0.000009570 -0.000022231 -0.000022367 11 6 0.000151997 -0.000263398 0.000062247 12 1 0.000010498 0.000058113 -0.000057735 13 1 0.000005307 0.000047595 -0.000069044 14 6 -0.000200016 0.000023293 -0.000212199 15 1 0.000003772 0.000026848 0.000014402 16 1 0.000003080 -0.000006268 0.000013057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263398 RMS 0.000080924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000270444 RMS 0.000052735 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= -5.71D-06 DEPred=-6.73D-06 R= 8.49D-01 SS= 1.41D+00 RLast= 3.47D-02 DXNew= 2.4000D+00 1.0402D-01 Trust test= 8.49D-01 RLast= 3.47D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00235 0.00610 0.01339 0.01957 Eigenvalues --- 0.02649 0.02678 0.02746 0.03652 0.03849 Eigenvalues --- 0.04462 0.05130 0.05341 0.09127 0.09773 Eigenvalues --- 0.12727 0.13607 0.14547 0.15986 0.16000 Eigenvalues --- 0.16028 0.16043 0.16293 0.20644 0.22203 Eigenvalues --- 0.22987 0.25902 0.28097 0.28421 0.33565 Eigenvalues --- 0.36745 0.37074 0.37228 0.37230 0.37230 Eigenvalues --- 0.37244 0.37249 0.37288 0.37388 0.37882 Eigenvalues --- 0.54160 0.64395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.63370941D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65725 0.20053 0.12752 0.01469 Iteration 1 RMS(Cart)= 0.00208893 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05168 -0.00004 0.00006 -0.00013 -0.00007 2.05162 R2 2.05611 0.00002 0.00011 -0.00006 0.00005 2.05616 R3 2.92076 0.00007 -0.00042 0.00059 0.00017 2.92093 R4 2.86424 -0.00003 -0.00008 0.00003 -0.00005 2.86419 R5 2.04932 0.00002 0.00013 -0.00005 0.00008 2.04940 R6 2.05113 -0.00003 0.00017 -0.00020 -0.00003 2.05110 R7 2.85499 -0.00008 -0.00033 0.00014 -0.00018 2.85481 R8 2.03487 0.00001 -0.00010 0.00013 0.00003 2.03490 R9 2.48845 -0.00024 -0.00024 -0.00008 -0.00032 2.48812 R10 2.03083 0.00001 0.00007 -0.00005 0.00002 2.03085 R11 2.48795 -0.00027 -0.00037 -0.00002 -0.00039 2.48756 R12 2.02845 -0.00001 -0.00001 -0.00001 -0.00002 2.02843 R13 2.02717 0.00000 -0.00004 0.00006 0.00002 2.02719 R14 2.02855 0.00000 0.00003 -0.00002 0.00001 2.02856 R15 2.03111 0.00000 0.00000 0.00001 0.00001 2.03112 A1 1.85968 0.00000 -0.00021 0.00015 -0.00006 1.85961 A2 1.89334 0.00001 0.00009 -0.00007 0.00002 1.89336 A3 1.89855 -0.00002 -0.00020 0.00027 0.00007 1.89862 A4 1.90215 -0.00004 0.00002 -0.00030 -0.00028 1.90187 A5 1.88185 0.00003 0.00002 0.00009 0.00011 1.88196 A6 2.02179 0.00001 0.00024 -0.00012 0.00012 2.02192 A7 1.89635 0.00004 0.00023 0.00018 0.00041 1.89676 A8 1.91111 -0.00001 0.00010 -0.00039 -0.00029 1.91082 A9 1.95412 -0.00002 0.00033 -0.00017 0.00017 1.95428 A10 1.86915 -0.00001 -0.00048 0.00032 -0.00016 1.86899 A11 1.90603 0.00000 0.00024 -0.00010 0.00014 1.90617 A12 1.92490 0.00000 -0.00046 0.00018 -0.00027 1.92463 A13 1.99214 0.00007 0.00044 -0.00019 0.00026 1.99240 A14 2.22072 -0.00006 -0.00025 0.00004 -0.00020 2.22052 A15 2.07001 -0.00001 -0.00023 0.00015 -0.00008 2.06994 A16 2.02297 -0.00002 -0.00040 0.00027 -0.00014 2.02284 A17 2.16965 0.00000 0.00039 -0.00035 0.00004 2.16969 A18 2.09041 0.00002 0.00002 0.00007 0.00009 2.09050 A19 2.11397 0.00002 0.00011 0.00005 0.00016 2.11413 A20 2.14564 -0.00002 0.00009 -0.00016 -0.00007 2.14558 A21 2.02357 0.00000 -0.00020 0.00011 -0.00010 2.02348 A22 2.12516 0.00000 0.00004 -0.00001 0.00003 2.12519 A23 2.12870 0.00001 0.00017 -0.00004 0.00013 2.12883 A24 2.02932 -0.00002 -0.00021 0.00005 -0.00016 2.02916 D1 1.20803 0.00000 -0.00056 -0.00041 -0.00096 1.20707 D2 -3.03910 0.00000 -0.00094 -0.00014 -0.00108 -3.04019 D3 -0.89855 -0.00002 -0.00123 -0.00030 -0.00152 -0.90007 D4 -0.81016 0.00001 -0.00037 -0.00038 -0.00075 -0.81092 D5 1.22588 0.00001 -0.00076 -0.00011 -0.00087 1.22501 D6 -2.91675 -0.00001 -0.00104 -0.00027 -0.00131 -2.91806 D7 -2.93512 -0.00001 -0.00058 -0.00019 -0.00077 -2.93589 D8 -0.89908 -0.00001 -0.00097 0.00008 -0.00089 -0.89997 D9 1.24147 -0.00003 -0.00125 -0.00008 -0.00133 1.24015 D10 -0.78265 -0.00003 -0.00040 -0.00097 -0.00137 -0.78401 D11 2.38624 0.00001 0.00061 -0.00102 -0.00040 2.38583 D12 1.22753 -0.00002 -0.00074 -0.00061 -0.00134 1.22618 D13 -1.88678 0.00002 0.00027 -0.00066 -0.00038 -1.88716 D14 -2.91992 -0.00003 -0.00053 -0.00101 -0.00154 -2.92145 D15 0.24897 0.00000 0.00048 -0.00106 -0.00057 0.24839 D16 -1.01241 0.00003 0.00183 0.00234 0.00417 -1.00824 D17 2.11025 0.00003 0.00233 0.00157 0.00390 2.11415 D18 -3.11337 -0.00001 0.00117 0.00229 0.00346 -3.10991 D19 0.00929 -0.00001 0.00166 0.00153 0.00318 0.01247 D20 1.12028 0.00000 0.00187 0.00186 0.00372 1.12401 D21 -2.04025 0.00000 0.00236 0.00109 0.00345 -2.03679 D22 3.11628 -0.00009 -0.00120 -0.00094 -0.00214 3.11414 D23 -0.02519 0.00005 0.00039 0.00070 0.00109 -0.02410 D24 0.00305 -0.00005 -0.00015 -0.00099 -0.00114 0.00191 D25 -3.13841 0.00009 0.00143 0.00065 0.00208 -3.13633 D26 -3.12840 -0.00003 -0.00093 0.00041 -0.00052 -3.12892 D27 0.01394 0.00000 -0.00055 0.00038 -0.00017 0.01377 D28 -0.00643 -0.00003 -0.00042 -0.00038 -0.00080 -0.00724 D29 3.13591 0.00000 -0.00005 -0.00041 -0.00045 3.13545 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.007226 0.001800 NO RMS Displacement 0.002089 0.001200 NO Predicted change in Energy=-6.245254D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.672994 0.465318 -0.046924 2 1 0 -2.231019 -0.508732 0.138980 3 1 0 -2.324874 0.781422 -1.028145 4 6 0 -2.144010 1.454443 1.016548 5 1 0 -1.090598 1.633325 0.830934 6 1 0 -2.652917 2.407166 0.909699 7 6 0 -4.179356 0.312568 -0.115990 8 1 0 -4.510708 -0.526109 -0.704527 9 6 0 -2.318294 0.922365 2.419662 10 1 0 -3.324515 0.678250 2.707523 11 6 0 -5.085344 1.096635 0.429913 12 1 0 -6.133907 0.909337 0.297163 13 1 0 -4.833319 1.953016 1.024785 14 6 0 -1.330630 0.730118 3.268406 15 1 0 -1.500158 0.338601 4.253448 16 1 0 -0.310795 0.956608 3.015661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085668 0.000000 3 H 1.088073 1.742265 0.000000 4 C 1.545692 2.152151 2.160194 0.000000 5 H 2.153799 2.523444 2.388588 1.084494 0.000000 6 H 2.164787 3.045401 2.550666 1.085396 1.745243 7 C 1.515662 2.129685 2.119187 2.594061 3.490199 8 H 2.189192 2.430799 2.567535 3.533546 4.326424 9 C 2.533525 2.693913 3.450693 1.510699 2.129967 10 H 2.838450 3.033491 3.868480 2.203512 3.069876 11 C 2.538773 3.287707 3.137752 3.020532 4.050537 12 H 3.506205 4.155536 4.035039 4.090714 5.122893 13 H 2.833515 3.690097 3.446658 2.735147 3.761348 14 C 3.586569 3.484073 4.410386 2.501419 2.610493 15 H 4.459237 4.263916 5.363904 3.483844 3.682072 16 H 3.898817 3.756299 4.521015 2.757711 2.416418 6 7 8 9 10 6 H 0.000000 7 C 2.787364 0.000000 8 H 3.828997 1.076824 0.000000 9 C 2.143966 3.203893 4.082317 0.000000 10 H 2.583092 2.972658 3.807836 1.074680 0.000000 11 C 2.804352 1.316657 2.061664 3.412629 2.909136 12 H 3.838748 2.084970 2.387188 4.366243 3.708897 13 H 2.230168 2.102405 3.039845 3.055041 2.594827 14 C 3.181891 4.443391 5.241679 1.316361 2.071921 15 H 4.097373 5.125501 5.864525 2.091148 2.415269 16 H 3.467669 5.018744 5.803234 2.094383 3.042193 11 12 13 14 15 11 C 0.000000 12 H 1.073400 0.000000 13 H 1.072743 1.819404 0.000000 14 C 4.721149 5.650830 4.335682 0.000000 15 H 5.295998 6.119605 4.913305 1.073467 0.000000 16 H 5.431576 6.426593 5.040797 1.074822 1.824454 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 -0.655779 1.090763 -0.206546 2 1 0 -0.254396 1.384754 -1.171500 3 1 0 -1.066833 1.991116 0.245453 4 6 0 0.507003 0.573921 0.670936 5 1 0 1.147874 1.410703 0.926292 6 1 0 0.110859 0.180045 1.601536 7 6 0 -1.798242 0.119816 -0.428514 8 1 0 -2.483380 0.415577 -1.204825 9 6 0 1.324585 -0.480358 -0.037772 10 1 0 0.785281 -1.349343 -0.367852 11 6 0 -2.038452 -0.992391 0.233967 12 1 0 -2.895986 -1.597772 0.009608 13 1 0 -1.405376 -1.349609 1.022884 14 6 0 2.614457 -0.380134 -0.280651 15 1 0 3.153524 -1.150580 -0.798485 16 1 0 3.186997 0.475406 0.028366 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3689819 1.9586831 1.7381961 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2085848477 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689615732 A.U. after 8 cycles Convg = 0.9120D-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 -0.000010019 -0.000014319 -0.000006577 2 1 -0.000005580 0.000001115 0.000002174 3 1 -0.000000491 0.000000746 0.000000753 4 6 -0.000010104 0.000027643 0.000030014 5 1 -0.000011797 -0.000006966 -0.000003493 6 1 -0.000002892 0.000007042 -0.000008599 7 6 0.000031182 -0.000024988 0.000009085 8 1 0.000000087 0.000011273 -0.000003783 9 6 0.000009380 -0.000042513 -0.000024182 10 1 -0.000000040 0.000014641 -0.000001376 11 6 -0.000009834 0.000037910 -0.000035407 12 1 0.000003576 -0.000009870 0.000019713 13 1 -0.000000812 -0.000010067 0.000007555 14 6 0.000006141 0.000003736 0.000002259 15 1 0.000003162 0.000006255 0.000007433 16 1 -0.000001959 -0.000001637 0.000004430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042513 RMS 0.000014885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024347 RMS 0.000007170 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= -5.30D-07 DEPred=-6.25D-07 R= 8.49D-01 Trust test= 8.49D-01 RLast= 1.06D-02 DXMaxT set to 1.43D+00 ITU= 0 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00228 0.00622 0.01373 0.02035 Eigenvalues --- 0.02621 0.02713 0.02758 0.03733 0.04200 Eigenvalues --- 0.04596 0.05100 0.05344 0.09082 0.09785 Eigenvalues --- 0.12630 0.13613 0.14458 0.15960 0.16000 Eigenvalues --- 0.16008 0.16022 0.16254 0.20518 0.22155 Eigenvalues --- 0.23025 0.25698 0.27770 0.28308 0.33657 Eigenvalues --- 0.36681 0.37090 0.37222 0.37230 0.37230 Eigenvalues --- 0.37238 0.37253 0.37283 0.37405 0.37996 Eigenvalues --- 0.54150 0.65443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.24261537D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.79658 0.14489 0.03832 0.01578 0.00444 Iteration 1 RMS(Cart)= 0.00033514 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05162 0.00000 0.00002 -0.00003 -0.00001 2.05161 R2 2.05616 0.00000 0.00001 0.00000 0.00001 2.05617 R3 2.92093 0.00001 -0.00010 0.00013 0.00003 2.92097 R4 2.86419 -0.00002 0.00000 -0.00007 -0.00007 2.86411 R5 2.04940 -0.00001 0.00000 -0.00002 -0.00002 2.04938 R6 2.05110 0.00001 0.00004 -0.00002 0.00002 2.05112 R7 2.85481 -0.00001 -0.00001 -0.00003 -0.00004 2.85477 R8 2.03490 -0.00001 -0.00002 0.00001 -0.00001 2.03489 R9 2.48812 0.00001 0.00004 -0.00006 -0.00002 2.48810 R10 2.03085 0.00000 0.00001 -0.00001 0.00000 2.03085 R11 2.48756 0.00001 0.00003 -0.00006 -0.00002 2.48754 R12 2.02843 0.00000 0.00000 -0.00001 -0.00001 2.02842 R13 2.02719 0.00000 -0.00001 0.00000 -0.00001 2.02718 R14 2.02856 0.00000 0.00000 0.00001 0.00001 2.02857 R15 2.03112 0.00000 0.00000 -0.00001 -0.00001 2.03111 A1 1.85961 0.00000 -0.00004 0.00007 0.00003 1.85964 A2 1.89336 0.00000 0.00002 0.00000 0.00002 1.89338 A3 1.89862 0.00000 -0.00004 0.00005 0.00000 1.89862 A4 1.90187 0.00000 0.00005 -0.00008 -0.00002 1.90184 A5 1.88196 0.00000 0.00000 -0.00001 -0.00001 1.88195 A6 2.02192 -0.00001 0.00001 -0.00002 -0.00001 2.02190 A7 1.89676 -0.00001 -0.00005 0.00001 -0.00005 1.89671 A8 1.91082 0.00000 0.00008 -0.00010 -0.00002 1.91080 A9 1.95428 0.00000 0.00003 -0.00004 0.00000 1.95428 A10 1.86899 0.00000 -0.00006 0.00006 0.00000 1.86899 A11 1.90617 0.00000 0.00001 -0.00002 -0.00001 1.90616 A12 1.92463 0.00001 -0.00001 0.00009 0.00008 1.92471 A13 1.99240 0.00001 0.00001 0.00003 0.00004 1.99244 A14 2.22052 -0.00001 0.00000 -0.00003 -0.00003 2.22049 A15 2.06994 0.00000 -0.00001 0.00000 -0.00001 2.06992 A16 2.02284 -0.00001 -0.00005 0.00001 -0.00005 2.02279 A17 2.16969 0.00001 0.00006 -0.00003 0.00003 2.16972 A18 2.09050 0.00000 -0.00001 0.00004 0.00003 2.09053 A19 2.11413 0.00000 -0.00001 0.00003 0.00003 2.11415 A20 2.14558 0.00000 0.00003 -0.00004 -0.00001 2.14557 A21 2.02348 0.00000 -0.00002 0.00000 -0.00002 2.02346 A22 2.12519 0.00000 0.00001 0.00002 0.00002 2.12521 A23 2.12883 0.00000 0.00001 0.00001 0.00002 2.12885 A24 2.02916 -0.00001 -0.00001 -0.00003 -0.00004 2.02912 D1 1.20707 0.00000 0.00000 0.00039 0.00038 1.20745 D2 -3.04019 0.00000 -0.00006 0.00041 0.00035 -3.03984 D3 -0.90007 0.00001 0.00000 0.00043 0.00043 -0.89964 D4 -0.81092 0.00000 0.00000 0.00035 0.00035 -0.81057 D5 1.22501 0.00000 -0.00005 0.00037 0.00031 1.22532 D6 -2.91806 0.00000 0.00001 0.00039 0.00040 -2.91766 D7 -2.93589 0.00000 -0.00004 0.00043 0.00039 -2.93550 D8 -0.89997 0.00000 -0.00010 0.00045 0.00036 -0.89961 D9 1.24015 0.00001 -0.00003 0.00047 0.00044 1.24059 D10 -0.78401 0.00000 0.00017 -0.00056 -0.00039 -0.78441 D11 2.38583 0.00000 0.00026 -0.00056 -0.00030 2.38554 D12 1.22618 0.00000 0.00010 -0.00046 -0.00036 1.22582 D13 -1.88716 0.00000 0.00019 -0.00046 -0.00027 -1.88742 D14 -2.92145 0.00000 0.00017 -0.00059 -0.00041 -2.92187 D15 0.24839 0.00000 0.00027 -0.00058 -0.00032 0.24808 D16 -1.00824 -0.00001 -0.00045 0.00022 -0.00023 -1.00847 D17 2.11415 0.00000 -0.00025 0.00074 0.00049 2.11464 D18 -3.10991 0.00000 -0.00041 0.00025 -0.00016 -3.11008 D19 0.01247 0.00001 -0.00021 0.00077 0.00056 0.01303 D20 1.12401 -0.00001 -0.00034 0.00014 -0.00020 1.12380 D21 -2.03679 0.00000 -0.00014 0.00066 0.00052 -2.03628 D22 3.11414 0.00002 0.00016 0.00026 0.00042 3.11456 D23 -0.02410 -0.00001 -0.00025 -0.00001 -0.00025 -0.02435 D24 0.00191 0.00002 0.00026 0.00026 0.00052 0.00243 D25 -3.13633 -0.00001 -0.00015 -0.00001 -0.00016 -3.13649 D26 -3.12892 -0.00001 -0.00009 -0.00053 -0.00062 -3.12954 D27 0.01377 -0.00001 -0.00009 -0.00029 -0.00038 0.01339 D28 -0.00724 0.00000 0.00012 0.00001 0.00013 -0.00711 D29 3.13545 0.00001 0.00012 0.00025 0.00037 3.13582 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001173 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-3.412032D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0857 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0881 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5457 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5157 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0845 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0854 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5107 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0768 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3167 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0747 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3164 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0727 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.5481 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4814 -DE/DX = 0.0 ! ! A3 A(2,1,7) 108.7829 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9689 -DE/DX = 0.0 ! ! A5 A(3,1,7) 107.8282 -DE/DX = 0.0 ! ! A6 A(4,1,7) 115.8474 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.6761 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.482 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.9723 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.0855 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.2153 -DE/DX = 0.0 ! ! A12 A(6,4,9) 110.2731 -DE/DX = 0.0 ! ! A13 A(1,7,8) 114.156 -DE/DX = 0.0 ! ! A14 A(1,7,11) 127.2265 -DE/DX = 0.0 ! ! A15 A(8,7,11) 118.5986 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.9001 -DE/DX = 0.0 ! ! A17 A(4,9,14) 124.3139 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.7769 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.1306 -DE/DX = 0.0 ! ! A20 A(7,11,13) 122.9325 -DE/DX = 0.0 ! ! A21 A(12,11,13) 115.9366 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.7645 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.9732 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2623 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 69.16 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -174.1899 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -51.5705 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -46.4622 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 70.1879 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) -167.1927 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -168.2143 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -51.5642 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 71.0552 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -44.9206 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) 136.6982 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 70.255 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) -108.1262 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -167.387 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) 14.2318 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) -57.7678 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) 121.1316 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -178.185 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) 0.7144 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) 64.4009 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) -116.6997 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) 178.4271 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) -1.3808 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) 0.1094 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -179.6985 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) -179.274 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) 0.789 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -0.4147 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 179.6483 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.672994 0.465318 -0.046924 2 1 0 -2.231019 -0.508732 0.138980 3 1 0 -2.324874 0.781422 -1.028145 4 6 0 -2.144010 1.454443 1.016548 5 1 0 -1.090598 1.633325 0.830934 6 1 0 -2.652917 2.407166 0.909699 7 6 0 -4.179356 0.312568 -0.115990 8 1 0 -4.510708 -0.526109 -0.704527 9 6 0 -2.318294 0.922365 2.419662 10 1 0 -3.324515 0.678250 2.707523 11 6 0 -5.085344 1.096635 0.429913 12 1 0 -6.133907 0.909337 0.297163 13 1 0 -4.833319 1.953016 1.024785 14 6 0 -1.330630 0.730118 3.268406 15 1 0 -1.500158 0.338601 4.253448 16 1 0 -0.310795 0.956608 3.015661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085668 0.000000 3 H 1.088073 1.742265 0.000000 4 C 1.545692 2.152151 2.160194 0.000000 5 H 2.153799 2.523444 2.388588 1.084494 0.000000 6 H 2.164787 3.045401 2.550666 1.085396 1.745243 7 C 1.515662 2.129685 2.119187 2.594061 3.490199 8 H 2.189192 2.430799 2.567535 3.533546 4.326424 9 C 2.533525 2.693913 3.450693 1.510699 2.129967 10 H 2.838450 3.033491 3.868480 2.203512 3.069876 11 C 2.538773 3.287707 3.137752 3.020532 4.050537 12 H 3.506205 4.155536 4.035039 4.090714 5.122893 13 H 2.833515 3.690097 3.446658 2.735147 3.761348 14 C 3.586569 3.484073 4.410386 2.501419 2.610493 15 H 4.459237 4.263916 5.363904 3.483844 3.682072 16 H 3.898817 3.756299 4.521015 2.757711 2.416418 6 7 8 9 10 6 H 0.000000 7 C 2.787364 0.000000 8 H 3.828997 1.076824 0.000000 9 C 2.143966 3.203893 4.082317 0.000000 10 H 2.583092 2.972658 3.807836 1.074680 0.000000 11 C 2.804352 1.316657 2.061664 3.412629 2.909136 12 H 3.838748 2.084970 2.387188 4.366243 3.708897 13 H 2.230168 2.102405 3.039845 3.055041 2.594827 14 C 3.181891 4.443391 5.241679 1.316361 2.071921 15 H 4.097373 5.125501 5.864525 2.091148 2.415269 16 H 3.467669 5.018744 5.803234 2.094383 3.042193 11 12 13 14 15 11 C 0.000000 12 H 1.073400 0.000000 13 H 1.072743 1.819404 0.000000 14 C 4.721149 5.650830 4.335682 0.000000 15 H 5.295998 6.119605 4.913305 1.073467 0.000000 16 H 5.431576 6.426593 5.040797 1.074822 1.824454 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 -0.655779 1.090763 -0.206546 2 1 0 -0.254396 1.384754 -1.171500 3 1 0 -1.066833 1.991116 0.245453 4 6 0 0.507003 0.573921 0.670936 5 1 0 1.147874 1.410703 0.926292 6 1 0 0.110859 0.180045 1.601536 7 6 0 -1.798242 0.119816 -0.428514 8 1 0 -2.483380 0.415577 -1.204825 9 6 0 1.324585 -0.480358 -0.037772 10 1 0 0.785281 -1.349343 -0.367852 11 6 0 -2.038452 -0.992391 0.233967 12 1 0 -2.895986 -1.597772 0.009608 13 1 0 -1.405376 -1.349609 1.022884 14 6 0 2.614457 -0.380134 -0.280651 15 1 0 3.153524 -1.150580 -0.798485 16 1 0 3.186997 0.475406 0.028366 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3689819 1.9586831 1.7381961 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17558 -11.17041 -11.16843 -11.16731 -11.15740 Alpha occ. eigenvalues -- -11.15442 -1.10016 -1.04826 -0.97539 -0.87752 Alpha occ. eigenvalues -- -0.76370 -0.73676 -0.66512 -0.62567 -0.60941 Alpha occ. eigenvalues -- -0.59613 -0.55349 -0.52493 -0.50017 -0.47583 Alpha occ. eigenvalues -- -0.46444 -0.36534 -0.35641 Alpha virt. eigenvalues -- 0.18845 0.19533 0.27459 0.29110 0.30967 Alpha virt. eigenvalues -- 0.32086 0.33600 0.35593 0.37045 0.38339 Alpha virt. eigenvalues -- 0.38584 0.40856 0.42000 0.51299 0.51741 Alpha virt. eigenvalues -- 0.59880 0.62281 0.84387 0.91481 0.93318 Alpha virt. eigenvalues -- 0.96473 0.98611 1.01177 1.03128 1.05964 Alpha virt. eigenvalues -- 1.07265 1.10382 1.11518 1.12184 1.13778 Alpha virt. eigenvalues -- 1.18129 1.20418 1.30081 1.33295 1.33920 Alpha virt. eigenvalues -- 1.37844 1.39153 1.39466 1.40808 1.43767 Alpha virt. eigenvalues -- 1.45595 1.47225 1.59945 1.64420 1.66549 Alpha virt. eigenvalues -- 1.73586 1.75848 1.99734 2.06058 2.29489 Alpha virt. eigenvalues -- 2.54702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452411 0.381807 0.384874 0.254589 -0.039836 -0.046598 2 H 0.381807 0.505617 -0.026780 -0.042949 -0.000660 0.003361 3 H 0.384874 -0.026780 0.502876 -0.039096 -0.002521 -0.000847 4 C 0.254589 -0.042949 -0.039096 5.435301 0.396046 0.384663 5 H -0.039836 -0.000660 -0.002521 0.396046 0.491214 -0.023897 6 H -0.046598 0.003361 -0.000847 0.384663 -0.023897 0.507691 7 C 0.264603 -0.047581 -0.049779 -0.071673 0.003142 -0.002214 8 H -0.040839 -0.001427 0.000128 0.002176 -0.000028 0.000005 9 C -0.092494 -0.001033 0.003914 0.270671 -0.051084 -0.047954 10 H -0.001412 0.000056 0.000018 -0.037754 0.002104 -0.000477 11 C -0.069930 0.001863 -0.000079 -0.004262 -0.000040 0.000830 12 H 0.002439 -0.000046 -0.000059 0.000041 0.000000 -0.000023 13 H -0.002592 0.000039 0.000066 -0.000061 0.000021 0.001450 14 C 0.000543 0.000799 -0.000017 -0.080316 0.001763 0.000438 15 H -0.000076 -0.000012 0.000001 0.002684 0.000067 -0.000063 16 H 0.000034 0.000054 -0.000002 -0.001779 0.002423 0.000082 7 8 9 10 11 12 1 C 0.264603 -0.040839 -0.092494 -0.001412 -0.069930 0.002439 2 H -0.047581 -0.001427 -0.001033 0.000056 0.001863 -0.000046 3 H -0.049779 0.000128 0.003914 0.000018 -0.000079 -0.000059 4 C -0.071673 0.002176 0.270671 -0.037754 -0.004262 0.000041 5 H 0.003142 -0.000028 -0.051084 0.002104 -0.000040 0.000000 6 H -0.002214 0.000005 -0.047954 -0.000477 0.000830 -0.000023 7 C 5.257821 0.403746 0.001982 0.002488 0.543300 -0.051110 8 H 0.403746 0.460171 -0.000077 -0.000002 -0.045094 -0.002687 9 C 0.001982 -0.000077 5.292505 0.396220 -0.000785 -0.000007 10 H 0.002488 -0.000002 0.396220 0.440899 0.001915 0.000035 11 C 0.543300 -0.045094 -0.000785 0.001915 5.213218 0.397769 12 H -0.051110 -0.002687 -0.000007 0.000035 0.397769 0.463657 13 H -0.051212 0.002263 -0.000088 0.000118 0.398278 -0.022113 14 C 0.000151 0.000000 0.543228 -0.039353 0.000082 0.000000 15 H 0.000001 0.000000 -0.051679 -0.001927 0.000000 0.000000 16 H -0.000001 0.000000 -0.054725 0.002184 0.000000 0.000000 13 14 15 16 1 C -0.002592 0.000543 -0.000076 0.000034 2 H 0.000039 0.000799 -0.000012 0.000054 3 H 0.000066 -0.000017 0.000001 -0.000002 4 C -0.000061 -0.080316 0.002684 -0.001779 5 H 0.000021 0.001763 0.000067 0.002423 6 H 0.001450 0.000438 -0.000063 0.000082 7 C -0.051212 0.000151 0.000001 -0.000001 8 H 0.002263 0.000000 0.000000 0.000000 9 C -0.000088 0.543228 -0.051679 -0.054725 10 H 0.000118 -0.039353 -0.001927 0.002184 11 C 0.398278 0.000082 0.000000 0.000000 12 H -0.022113 0.000000 0.000000 0.000000 13 H 0.465366 0.000026 0.000000 0.000000 14 C 0.000026 5.197658 0.396618 0.399624 15 H 0.000000 0.396618 0.467613 -0.021926 16 H 0.000000 0.399624 -0.021926 0.472492 Mulliken atomic charges: 1 1 C -0.447523 2 H 0.226893 3 H 0.227305 4 C -0.468279 5 H 0.221285 6 H 0.223552 7 C -0.203663 8 H 0.221664 9 C -0.208595 10 H 0.234889 11 C -0.437067 12 H 0.212105 13 H 0.208439 14 C -0.421245 15 H 0.208698 16 H 0.201541 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006675 4 C -0.023442 7 C 0.018001 9 C 0.026295 11 C -0.016522 14 C -0.011006 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 750.5779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2284 Y= 0.3786 Z= -0.0427 Tot= 0.4442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7199 YY= -37.6421 ZZ= -40.0106 XY= 0.8795 XZ= 0.6966 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0710 YY= 1.1488 ZZ= -1.2197 XY= 0.8795 XZ= 0.6966 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4451 YYY= 0.5180 ZZZ= 0.6889 XYY= -1.0212 XXY= -1.1205 XXZ= -6.7558 XZZ= -2.3414 YZZ= 0.7189 YYZ= 0.3014 XYZ= 4.2531 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.0250 YYYY= -195.5537 ZZZZ= -100.9012 XXXY= 13.6818 XXXZ= 6.6210 YYYX= 2.3307 YYYZ= 2.2298 ZZZX= 2.7124 ZZZY= -2.5358 XXYY= -146.2553 XXZZ= -145.7329 YYZZ= -49.1556 XXYZ= 6.1488 YYXZ= -3.9376 ZZXY= -1.4477 N-N= 2.192085848477D+02 E-N=-9.766049219450D+02 KE= 2.312730357758D+02 1|1|UNPC-CHWS-LAP61|FOpt|RHF|3-21G|C6H10|DL2310|03-Dec-2012|0||# opt h f/3-21g geom=connectivity||molecule1||0,1|C,-2.6729936281,0.4653182277 ,-0.0469239578|H,-2.2310193821,-0.5087320066,0.1389798268|H,-2.3248741 109,0.7814216172,-1.0281452155|C,-2.1440095361,1.4544429865,1.01654787 74|H,-1.0905982524,1.6333250978,0.8309336625|H,-2.6529165372,2.4071657 802,0.9096992722|C,-4.1793558375,0.3125677827,-0.1159896478|H,-4.51070 78817,-0.5261090529,-0.7045271759|C,-2.31829385,0.9223649496,2.4196616 821|H,-3.32451482,0.6782498216,2.7075226057|C,-5.0853440655,1.09663487 51,0.4299133611|H,-6.1339072208,0.9093373387,0.2971630532|H,-4.8333186 445,1.9530163748,1.0247848414|C,-1.3306304884,0.730118489,3.2684064455 |H,-1.5001579395,0.3386006594,4.2534476872|H,-0.3107950052,0.956608379 3,3.0156613719||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6896157|RMS D=9.120e-009|RMSF=1.489e-005|Dipole=0.0370159,-0.0394976,-0.1661609|Qu adrupole=1.122206,-0.8365103,-0.2856957,0.2155075,-0.4404028,0.4608243 |PG=C01 [X(C6H10)]||@ THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 7 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 16:02:37 2012.