Entering Link 1 = C:\G09W\l1.exe PID= 6064. 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 18-Mar-2013 ****************************************** %NoSave %chk=E:\3rdyearcomplab\Module3\dielsalder\TS\dielsalder_ts_631g.chk ------------------------------------------------------------ # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g geom=connectivity ------------------------------------------------------------ 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- diels_opt_631g -------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0. 0. 0. C 0. 0. 1.44955 H 1.00562 0. -0.45856 H 1.00562 0.00048 1.90811 C -1.08432 0.00084 -0.77867 H -1.0125 0.00068 -1.874 H -2.10759 0.00092 -0.38151 C -1.08783 -0.00734 2.22484 H -1.016 -0.00747 3.32017 H -2.1111 -0.00779 1.82768 C -1.92626 -1.84142 0.07992 H -2.96817 -2.02368 -0.08166 H -1.38149 -2.75436 -0.04124 C -1.94171 -1.86304 1.40799 H -1.39807 -2.76576 1.59363 H -2.99012 -2.05048 1.51096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4495 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1052 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3349 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.1052 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3359 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0977 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0976 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.2 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0977 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0976 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.2 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3283 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.5128 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 125.6829 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 119.8043 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 114.5128 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.4768 calculate D2E/DX2 analytically ! ! A6 A(4,2,8) 120.0095 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 121.9311 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 123.1043 calculate D2E/DX2 analytically ! ! A9 A(1,5,11) 94.7425 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 114.9646 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 114.4785 calculate D2E/DX2 analytically ! ! A12 A(7,5,11) 60.1373 calculate D2E/DX2 analytically ! ! A13 A(2,8,9) 121.725 calculate D2E/DX2 analytically ! ! A14 A(2,8,10) 123.3095 calculate D2E/DX2 analytically ! ! A15 A(2,8,14) 96.0391 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.9646 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 113.3156 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 60.2301 calculate D2E/DX2 analytically ! ! A19 A(5,11,12) 117.1519 calculate D2E/DX2 analytically ! ! A20 A(5,11,13) 118.3875 calculate D2E/DX2 analytically ! ! A21 A(5,11,14) 114.0964 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 109.4712 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 97.868 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 96.0416 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 110.6698 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 116.7446 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 119.4935 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 100.4448 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 96.3417 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0275 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) -179.6134 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) -179.928 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 0.431 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -179.9933 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -0.0446 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,11) -57.2002 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 0.0534 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -179.998 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,11) 122.8464 calculate D2E/DX2 analytically ! ! D11 D(1,2,8,9) 179.962 calculate D2E/DX2 analytically ! ! D12 D(1,2,8,10) -0.4034 calculate D2E/DX2 analytically ! ! D13 D(1,2,8,14) 57.7317 calculate D2E/DX2 analytically ! ! D14 D(4,2,8,9) 0.3392 calculate D2E/DX2 analytically ! ! D15 D(4,2,8,10) 179.9739 calculate D2E/DX2 analytically ! ! D16 D(4,2,8,14) -121.8911 calculate D2E/DX2 analytically ! ! D17 D(1,5,11,12) 161.5516 calculate D2E/DX2 analytically ! ! D18 D(1,5,11,13) -63.7817 calculate D2E/DX2 analytically ! ! D19 D(1,5,11,14) 48.104 calculate D2E/DX2 analytically ! ! D20 D(6,5,11,12) -70.0666 calculate D2E/DX2 analytically ! ! D21 D(6,5,11,13) 64.6002 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,14) 176.4858 calculate D2E/DX2 analytically ! ! D23 D(7,5,11,12) 35.7967 calculate D2E/DX2 analytically ! ! D24 D(7,5,11,13) 170.4635 calculate D2E/DX2 analytically ! ! D25 D(7,5,11,14) -77.6508 calculate D2E/DX2 analytically ! ! D26 D(2,8,14,11) -47.6371 calculate D2E/DX2 analytically ! ! D27 D(2,8,14,15) 66.3847 calculate D2E/DX2 analytically ! ! D28 D(2,8,14,16) -158.0648 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -176.0552 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -62.0333 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 73.5172 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 77.5095 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) -168.4687 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -32.9182 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,8) -0.3267 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,15) -124.2875 calculate D2E/DX2 analytically ! ! D37 D(5,11,14,16) 124.5187 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -124.8312 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 111.208 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0142 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) 124.4975 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.5367 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -110.6571 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.449549 3 1 0 1.005625 0.000000 -0.458561 4 1 0 1.005625 0.000483 1.908110 5 6 0 -1.084322 0.000842 -0.778675 6 1 0 -1.012495 0.000677 -1.874003 7 1 0 -2.107594 0.000921 -0.381513 8 6 0 -1.087831 -0.007339 2.224843 9 1 0 -1.016004 -0.007475 3.320172 10 1 0 -2.111102 -0.007785 1.827681 11 6 0 -1.926263 -1.841425 0.079922 12 1 0 -2.968171 -2.023681 -0.081665 13 1 0 -1.381493 -2.754356 -0.041245 14 6 0 -1.941709 -1.863044 1.407988 15 1 0 -1.398074 -2.765761 1.593632 16 1 0 -2.990119 -2.050482 1.510957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449549 0.000000 3 H 1.105242 2.156888 0.000000 4 H 2.156888 1.105242 2.366671 0.000000 5 C 1.334950 2.478051 2.114321 3.403923 0.000000 6 H 2.130032 3.474356 2.465012 4.286862 1.097681 7 H 2.141846 2.791906 3.114172 3.864518 1.097644 8 C 2.476562 1.335856 3.403420 2.117295 3.003531 9 H 3.472155 2.128743 4.285540 2.465961 4.099424 10 H 2.792352 2.144714 3.865352 3.117775 2.801329 11 C 2.666031 2.996200 3.503823 3.915464 2.200000 12 H 3.593326 3.905117 4.475309 4.883390 2.851912 13 H 3.081672 3.423079 3.668646 4.133698 2.867618 14 C 3.037037 2.691262 3.954960 3.522730 2.998446 15 H 3.484782 3.102387 4.199845 3.678148 3.657919 16 H 3.927885 3.626163 4.904024 4.508898 3.616961 6 7 8 9 10 6 H 0.000000 7 H 1.851154 0.000000 8 C 4.099547 2.798763 0.000000 9 H 5.194183 3.859288 1.097681 0.000000 10 H 3.861279 2.209214 1.097644 1.851153 0.000000 11 C 2.836571 1.907889 2.944066 3.832905 2.539894 12 H 3.336940 2.220251 3.594620 4.410050 2.905857 13 H 3.329470 2.869591 3.573163 4.356382 3.401304 14 C 3.886947 2.589246 2.200000 2.820730 1.909666 15 H 4.452678 3.472627 2.846677 3.276440 2.858255 16 H 4.424501 2.927208 2.881452 3.368126 2.246241 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 1.328331 1.816176 1.791244 0.000000 15 H 1.850594 2.412987 1.635000 1.070000 0.000000 16 H 1.795370 1.592999 2.343597 1.070000 1.747303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.289274 -0.643314 0.288116 2 6 0 1.190730 0.802861 0.280470 3 1 0 2.019470 -1.049362 1.011648 4 1 0 1.858922 1.311822 0.998827 5 6 0 0.589089 -1.475610 -0.485908 6 1 0 0.713362 -2.564722 -0.428509 7 1 0 -0.149143 -1.131716 -1.221824 8 6 0 0.376606 1.520369 -0.498565 9 1 0 0.351973 2.616817 -0.452743 10 1 0 -0.308000 1.071763 -1.229926 11 6 0 -1.372998 -0.745137 0.189832 12 1 0 -2.216692 -0.967866 -0.429419 13 1 0 -1.639452 -0.879310 1.217402 14 6 0 -1.489493 0.578073 0.186819 15 1 0 -1.770283 0.750399 1.204837 16 1 0 -2.359401 0.618718 -0.434879 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3527907 3.7686660 2.3453898 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9756120375 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913237. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.334149446 A.U. after 14 cycles Convg = 0.5706D-08 -V/T = 2.0025 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656091. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 1.37D-01 1.97D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.19D-02 6.41D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.19D-04 2.55D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.56D-07 6.62D-05. 9 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 7.22D-11 1.22D-06. Inverted reduced A of dimension 189 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -10.18823 -10.18635 -10.17771 -10.17671 -10.16235 Alpha occ. eigenvalues -- -10.16111 -0.83650 -0.79706 -0.73367 -0.62090 Alpha occ. eigenvalues -- -0.54981 -0.50868 -0.50601 -0.49414 -0.44585 Alpha occ. eigenvalues -- -0.41770 -0.39540 -0.36202 -0.34379 -0.33373 Alpha occ. eigenvalues -- -0.29716 -0.24326 -0.20616 Alpha virt. eigenvalues -- -0.00207 0.00146 0.07752 0.10053 0.10698 Alpha virt. eigenvalues -- 0.12857 0.14166 0.15005 0.18561 0.20607 Alpha virt. eigenvalues -- 0.20947 0.24550 0.28736 0.30445 0.30816 Alpha virt. eigenvalues -- 0.35908 0.46290 0.46541 0.51144 0.55395 Alpha virt. eigenvalues -- 0.56412 0.56820 0.61083 0.62389 0.66052 Alpha virt. eigenvalues -- 0.67922 0.70483 0.75286 0.78582 0.79495 Alpha virt. eigenvalues -- 0.82775 0.84939 0.86573 0.86701 0.90114 Alpha virt. eigenvalues -- 0.90452 0.91419 0.93984 0.94686 0.96990 Alpha virt. eigenvalues -- 0.99131 1.03851 1.07348 1.15093 1.16469 Alpha virt. eigenvalues -- 1.19527 1.20982 1.30005 1.36567 1.48332 Alpha virt. eigenvalues -- 1.66843 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.846039 0.526508 0.364397 -0.033334 0.537567 -0.022958 2 C 0.526508 4.846999 -0.032979 0.364584 -0.053441 0.004748 3 H 0.364397 -0.032979 0.608041 -0.006749 -0.053845 -0.006529 4 H -0.033334 0.364584 -0.006749 0.607963 0.006158 -0.000176 5 C 0.537567 -0.053441 -0.053845 0.006158 5.093126 0.359571 6 H -0.022958 0.004748 -0.006529 -0.000176 0.359571 0.566169 7 H -0.041587 -0.011205 0.004897 0.000113 0.381988 -0.036846 8 C -0.052977 0.538628 0.006108 -0.053200 -0.013918 0.000056 9 H 0.004804 -0.023334 -0.000178 -0.006550 0.000058 0.000001 10 H -0.011221 -0.041655 0.000111 0.004853 0.008693 -0.000180 11 C -0.024992 -0.018045 -0.000508 0.000084 0.037751 0.001830 12 H 0.001129 0.000366 -0.000043 0.000000 -0.008272 0.000102 13 H -0.004899 -0.000117 0.000217 -0.000007 0.000409 -0.000527 14 C -0.015912 -0.023921 0.000152 -0.000515 -0.028572 0.001013 15 H 0.000020 -0.004130 -0.000013 0.000199 0.000716 -0.000025 16 H 0.000278 0.001047 0.000000 -0.000040 0.002434 -0.000025 7 8 9 10 11 12 1 C -0.041587 -0.052977 0.004804 -0.011221 -0.024992 0.001129 2 C -0.011205 0.538628 -0.023334 -0.041655 -0.018045 0.000366 3 H 0.004897 0.006108 -0.000178 0.000111 -0.000508 -0.000043 4 H 0.000113 -0.053200 -0.006550 0.004853 0.000084 0.000000 5 C 0.381988 -0.013918 0.000058 0.008693 0.037751 -0.008272 6 H -0.036846 0.000056 0.000001 -0.000180 0.001830 0.000102 7 H 0.554612 0.008745 -0.000189 0.007719 -0.030651 -0.004505 8 C 0.008745 5.096305 0.359917 0.383734 -0.031724 0.002589 9 H -0.000189 0.359917 0.567227 -0.036896 0.001175 -0.000026 10 H 0.007719 0.383734 -0.036896 0.554789 -0.015586 -0.000258 11 C -0.030651 -0.031724 0.001175 -0.015586 5.472717 0.417634 12 H -0.004505 0.002589 -0.000026 -0.000258 0.417634 0.662572 13 H 0.000942 0.001095 -0.000043 0.000383 0.419316 -0.057837 14 C -0.013579 0.036605 0.001879 -0.030604 0.286347 -0.104663 15 H 0.000242 -0.000283 -0.000565 0.000938 -0.091450 0.020228 16 H -0.000294 -0.006651 0.000062 -0.004448 -0.101705 -0.051072 13 14 15 16 1 C -0.004899 -0.015912 0.000020 0.000278 2 C -0.000117 -0.023921 -0.004130 0.001047 3 H 0.000217 0.000152 -0.000013 0.000000 4 H -0.000007 -0.000515 0.000199 -0.000040 5 C 0.000409 -0.028572 0.000716 0.002434 6 H -0.000527 0.001013 -0.000025 -0.000025 7 H 0.000942 -0.013579 0.000242 -0.000294 8 C 0.001095 0.036605 -0.000283 -0.006651 9 H -0.000043 0.001879 -0.000565 0.000062 10 H 0.000383 -0.030604 0.000938 -0.004448 11 C 0.419316 0.286347 -0.091450 -0.101705 12 H -0.057837 -0.104663 0.020228 -0.051072 13 H 0.640148 -0.093773 -0.048107 0.021707 14 C -0.093773 5.484647 0.425600 0.408815 15 H -0.048107 0.425600 0.630208 -0.058963 16 H 0.021707 0.408815 -0.058963 0.668502 Mulliken atomic charges: 1 1 C -0.072863 2 C -0.074053 3 H 0.116921 4 H 0.116619 5 C -0.270422 6 H 0.133776 7 H 0.179597 8 C -0.275029 9 H 0.132655 10 H 0.179629 11 C -0.322192 12 H 0.122055 13 H 0.121093 14 C -0.333521 15 H 0.125383 16 H 0.120352 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044058 2 C 0.042566 5 C 0.042951 8 C 0.037255 11 C -0.079045 14 C -0.087786 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.565050 2 C -0.560348 3 H 0.490832 4 H 0.490279 5 C -0.655646 6 H 0.565600 7 H 0.251960 8 C -0.673119 9 H 0.560566 10 H 0.254938 11 C -0.942080 12 H 0.453404 13 H 0.406214 14 C -0.937851 15 H 0.421826 16 H 0.438475 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.074219 2 C -0.070069 3 H 0.000000 4 H 0.000000 5 C 0.161915 6 H 0.000000 7 H 0.000000 8 C 0.142384 9 H 0.000000 10 H 0.000000 11 C -0.082462 12 H 0.000000 13 H 0.000000 14 C -0.077550 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 597.2686 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6444 Y= -0.0915 Z= 0.1653 Tot= 0.6715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2716 YY= -38.2257 ZZ= -38.1018 XY= 0.0603 XZ= 2.1576 YZ= 0.3368 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5948 YY= -0.3594 ZZ= -0.2354 XY= 0.0603 XZ= 2.1576 YZ= 0.3368 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.0092 YYY= 0.9660 ZZZ= 2.1404 XYY= 6.8515 XXY= -1.5830 XXZ= 4.6823 XZZ= -2.9669 YZZ= -0.1120 YYZ= -1.4311 XYZ= 0.1000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -378.1291 YYYY= -311.2235 ZZZZ= -100.0370 XXXY= 2.2840 XXXZ= 10.1270 YYYX= -2.8371 YYYZ= 1.1061 ZZZX= 1.6166 ZZZY= 0.4981 XXYY= -126.3237 XXZZ= -76.4480 YYZZ= -75.5285 XXYZ= 0.7485 YYXZ= 3.8393 ZZXY= 0.3317 N-N= 2.289756120375D+02 E-N=-1.000938863128D+03 KE= 2.337434758885D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 120.767 -2.207 133.926 14.967 1.599 67.814 Calling FoFJK, ICntrl= 100147 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 0.054682588 0.017747184 0.047550700 2 6 0.052711254 0.016199098 -0.046744268 3 1 -0.010844952 -0.001198216 0.002184947 4 1 -0.011051355 -0.001206013 -0.002063958 5 6 -0.050473710 -0.022960097 -0.023373078 6 1 -0.001407667 -0.003649490 0.008194414 7 1 0.010200819 0.028291080 -0.007179964 8 6 -0.049689977 -0.021250464 0.025709189 9 1 -0.001617314 -0.002903711 -0.008175131 10 1 0.010605949 0.028229650 0.007631945 11 6 -0.005577815 -0.044370439 -0.090153271 12 1 -0.012800572 0.018300369 -0.058582492 13 1 0.023104822 0.002533358 -0.062322523 14 6 -0.012188043 -0.035941066 0.090661589 15 1 0.020523085 0.004896220 0.054912400 16 1 -0.016177114 0.017282538 0.061749498 ------------------------------------------------------------------- Cartesian Forces: Max 0.090661589 RMS 0.034249910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.213579590 RMS 0.029610872 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03451 -0.00924 -0.00327 0.00850 0.00923 Eigenvalues --- 0.01574 0.01844 0.01857 0.02127 0.02834 Eigenvalues --- 0.03042 0.03135 0.03668 0.03754 0.04308 Eigenvalues --- 0.05161 0.05234 0.05348 0.06618 0.07055 Eigenvalues --- 0.08225 0.08536 0.12218 0.13084 0.13470 Eigenvalues --- 0.15764 0.16932 0.17501 0.32085 0.32240 Eigenvalues --- 0.33520 0.33870 0.34060 0.34120 0.34496 Eigenvalues --- 0.36817 0.37355 0.38938 0.39165 0.59344 Eigenvalues --- 0.60568 0.85630 Eigenvectors required to have negative eigenvalues: R8 R11 D6 D12 A18 1 0.53449 0.52820 -0.26140 0.25681 -0.20133 A12 D9 D15 R1 D32 1 -0.19930 -0.17204 0.16882 0.10844 0.09264 RFO step: Lambda0=4.208053983D-03 Lambda=-1.27960566D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.380 Iteration 1 RMS(Cart)= 0.05565679 RMS(Int)= 0.00281592 Iteration 2 RMS(Cart)= 0.00267952 RMS(Int)= 0.00135736 Iteration 3 RMS(Cart)= 0.00000898 RMS(Int)= 0.00135733 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00135733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73925 -0.02995 0.00000 -0.01494 -0.01455 2.72470 R2 2.08860 -0.01077 0.00000 -0.00862 -0.00862 2.07999 R3 2.52269 0.04641 0.00000 0.01532 0.01600 2.53869 R4 2.08860 -0.01091 0.00000 -0.00908 -0.00908 2.07953 R5 2.52440 0.04568 0.00000 0.02076 0.02052 2.54493 R6 2.07432 -0.00827 0.00000 -0.00494 -0.00494 2.06938 R7 2.07425 -0.01210 0.00000 -0.01316 -0.01316 2.06109 R8 4.15740 0.01727 0.00000 0.20812 0.20823 4.36562 R9 2.07432 -0.00826 0.00000 -0.00727 -0.00727 2.06705 R10 2.07425 -0.01266 0.00000 -0.00918 -0.00918 2.06507 R11 4.15740 0.01862 0.00000 -0.01977 -0.02019 4.13721 R12 2.02201 0.01820 0.00000 0.01413 0.01413 2.03614 R13 2.02201 0.01666 0.00000 0.01428 0.01428 2.03628 R14 2.51018 0.21358 0.00000 0.04209 0.04171 2.55189 R15 2.02201 0.01582 0.00000 0.00867 0.00867 2.03068 R16 2.02201 0.01876 0.00000 0.01220 0.01220 2.03420 A1 1.99863 0.00272 0.00000 0.00237 0.00277 2.00139 A2 2.19358 -0.00019 0.00000 0.00476 0.00394 2.19752 A3 2.09098 -0.00254 0.00000 -0.00714 -0.00674 2.08424 A4 1.99863 0.00202 0.00000 0.00708 0.00799 2.00661 A5 2.18998 0.00161 0.00000 -0.00279 -0.00462 2.18536 A6 2.09456 -0.00363 0.00000 -0.00432 -0.00341 2.09115 A7 2.12810 -0.00449 0.00000 -0.01100 -0.01100 2.11710 A8 2.14858 0.01075 0.00000 0.01748 0.01599 2.16456 A9 1.65357 0.02110 0.00000 -0.00874 -0.00848 1.64508 A10 2.00651 -0.00624 0.00000 -0.00652 -0.00645 2.00006 A11 1.99803 -0.01980 0.00000 0.01369 0.01339 2.01141 A12 1.04959 0.01695 0.00000 -0.04321 -0.04234 1.00725 A13 2.12450 -0.00487 0.00000 0.00205 0.00261 2.12711 A14 2.15216 0.01063 0.00000 -0.00403 -0.00760 2.14456 A15 1.67620 0.01916 0.00000 0.02825 0.02846 1.70465 A16 2.00651 -0.00586 0.00000 0.00160 0.00231 2.00882 A17 1.97773 -0.01764 0.00000 -0.03363 -0.03384 1.94389 A18 1.05121 0.01698 0.00000 0.06071 0.06141 1.11262 A19 2.04469 -0.02417 0.00000 -0.01240 -0.01132 2.03336 A20 2.06625 -0.02632 0.00000 -0.02428 -0.02357 2.04269 A21 1.99136 -0.03080 0.00000 -0.05919 -0.06045 1.93091 A22 1.91063 0.01247 0.00000 0.01851 0.01656 1.92719 A23 1.70812 0.04480 0.00000 0.03790 0.03763 1.74574 A24 1.67624 0.04887 0.00000 0.05988 0.05940 1.73564 A25 1.93155 -0.02145 0.00000 0.03075 0.03095 1.96250 A26 2.03758 -0.02306 0.00000 -0.06838 -0.07063 1.96695 A27 2.08556 -0.02531 0.00000 -0.08540 -0.08877 1.99679 A28 1.75309 0.03853 0.00000 0.05128 0.05236 1.80545 A29 1.68148 0.04223 0.00000 0.07169 0.07455 1.75603 A30 1.91063 0.01170 0.00000 0.05344 0.04542 1.95605 D1 0.00048 -0.00058 0.00000 -0.02934 -0.02951 -0.02903 D2 -3.13485 -0.00195 0.00000 -0.02341 -0.02371 3.12463 D3 -3.14034 0.00071 0.00000 -0.02094 -0.02103 3.12182 D4 0.00752 -0.00066 0.00000 -0.01502 -0.01522 -0.00770 D5 -3.14148 -0.00657 0.00000 -0.00065 -0.00080 3.14091 D6 -0.00078 0.01534 0.00000 -0.06096 -0.06115 -0.06192 D7 -0.99833 -0.01740 0.00000 0.00443 0.00417 -0.99416 D8 0.00093 -0.00523 0.00000 0.00815 0.00804 0.00897 D9 -3.14156 0.01669 0.00000 -0.05216 -0.05230 3.08933 D10 2.14407 -0.01605 0.00000 0.01322 0.01302 2.15709 D11 3.14093 0.00611 0.00000 0.00416 0.00434 -3.13792 D12 -0.00704 -0.01545 0.00000 -0.07206 -0.07196 -0.07900 D13 1.00761 0.01598 0.00000 0.02374 0.02372 1.03133 D14 0.00592 0.00466 0.00000 0.01035 0.01036 0.01628 D15 3.14114 -0.01691 0.00000 -0.06587 -0.06593 3.07520 D16 -2.12740 0.01452 0.00000 0.02993 0.02974 -2.09766 D17 2.81961 0.01901 0.00000 0.04136 0.04164 2.86124 D18 -1.11320 -0.02354 0.00000 0.02652 0.02657 -1.08663 D19 0.83957 -0.00019 0.00000 0.04435 0.04417 0.88374 D20 -1.22289 0.01805 0.00000 0.02896 0.02917 -1.19372 D21 1.12749 -0.02449 0.00000 0.01412 0.01411 1.14159 D22 3.08026 -0.00115 0.00000 0.03195 0.03170 3.11196 D23 0.62477 0.02511 0.00000 0.00137 0.00122 0.62599 D24 2.97515 -0.01743 0.00000 -0.01346 -0.01384 2.96131 D25 -1.35526 0.00591 0.00000 0.00437 0.00375 -1.35151 D26 -0.83142 0.00122 0.00000 0.04348 0.04367 -0.78775 D27 1.15863 0.02072 0.00000 0.08810 0.08609 1.24472 D28 -2.75875 -0.02229 0.00000 -0.02040 -0.01816 -2.77691 D29 -3.07274 0.00328 0.00000 0.03916 0.03919 -3.03355 D30 -1.08269 0.02278 0.00000 0.08378 0.08161 -1.00108 D31 1.28312 -0.02024 0.00000 -0.02471 -0.02264 1.26048 D32 1.35280 -0.00282 0.00000 0.00446 0.00577 1.35856 D33 -2.94033 0.01668 0.00000 0.04907 0.04818 -2.89215 D34 -0.57453 -0.02633 0.00000 -0.05942 -0.05606 -0.63060 D35 -0.00570 -0.00050 0.00000 -0.05743 -0.05679 -0.06249 D36 -2.16923 0.01440 0.00000 -0.02176 -0.02031 -2.18954 D37 2.17326 -0.01522 0.00000 -0.10408 -0.10368 2.06958 D38 -2.17872 0.01443 0.00000 -0.03867 -0.03787 -2.21659 D39 1.94095 0.02932 0.00000 -0.00300 -0.00139 1.93955 D40 0.00025 -0.00030 0.00000 -0.08532 -0.08476 -0.08451 D41 2.17289 -0.01490 0.00000 -0.07510 -0.07618 2.09671 D42 0.00937 0.00000 0.00000 -0.03943 -0.03970 -0.03033 D43 -1.93133 -0.02962 0.00000 -0.12175 -0.12307 -2.05440 Item Value Threshold Converged? Maximum Force 0.213580 0.000450 NO RMS Force 0.029611 0.000300 NO Maximum Displacement 0.216705 0.001800 NO RMS Displacement 0.056314 0.001200 NO Predicted change in Energy=-4.235438D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010129 0.034145 -0.004813 2 6 0 0.014294 -0.010651 1.436336 3 1 0 1.008870 0.065117 -0.466398 4 1 0 1.013130 -0.037373 1.897396 5 6 0 -1.080220 0.050528 -0.789441 6 1 0 -0.995413 0.085737 -1.880653 7 1 0 -2.102124 -0.024586 -0.415740 8 6 0 -1.083763 -0.034492 2.215664 9 1 0 -1.016935 -0.065023 3.307029 10 1 0 -2.097083 0.050762 1.815539 11 6 0 -1.938889 -1.914773 0.069189 12 1 0 -2.977821 -2.115031 -0.134481 13 1 0 -1.350332 -2.807099 -0.066755 14 6 0 -1.967921 -1.871899 1.418599 15 1 0 -1.425060 -2.752872 1.708307 16 1 0 -3.024791 -1.970915 1.597414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441851 0.000000 3 H 1.100683 2.148329 0.000000 4 H 2.151633 1.100439 2.366019 0.000000 5 C 1.343418 2.481086 2.113969 3.407189 0.000000 6 H 2.128980 3.468605 2.453099 4.280545 1.095069 7 H 2.152655 2.812401 3.112699 3.880151 1.090680 8 C 2.476252 1.346717 3.403305 2.120911 3.006309 9 H 3.468860 2.136792 4.284806 2.471638 4.098588 10 H 2.784654 2.146037 3.854138 3.112538 2.796414 11 C 2.757251 3.051180 3.591114 3.947327 2.310188 12 H 3.682881 3.981034 4.555976 4.936889 2.952882 13 H 3.150770 3.455663 3.738337 4.137055 2.959944 14 C 3.093830 2.719143 4.020762 3.532903 3.059278 15 H 3.572395 3.108936 4.312124 3.654375 3.770506 16 H 3.974687 3.620030 4.967410 4.487024 3.683025 6 7 8 9 10 6 H 0.000000 7 H 1.839280 0.000000 8 C 4.099033 2.821602 0.000000 9 H 5.189917 3.877921 1.093835 0.000000 10 H 3.857037 2.232556 1.092788 1.845174 0.000000 11 C 2.948571 1.958216 2.978935 3.841248 2.634026 12 H 3.438377 2.283838 3.665962 4.460000 3.044493 13 H 3.432884 2.903336 3.601088 4.360338 3.502576 14 C 3.957673 2.606794 2.189318 2.781248 1.967453 15 H 4.595969 3.523285 2.786302 3.153888 2.885044 16 H 4.521631 2.948271 2.810615 3.253720 2.235039 11 12 13 14 15 11 C 0.000000 12 H 1.077480 0.000000 13 H 1.077555 1.769820 0.000000 14 C 1.350403 1.868440 1.860723 0.000000 15 H 1.911318 2.492744 1.777461 1.074589 0.000000 16 H 1.875582 1.738516 2.504491 1.076454 1.784066 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.368166 -0.531383 0.288598 2 6 0 1.127427 0.890209 0.295912 3 1 0 2.139332 -0.870420 0.997018 4 1 0 1.721928 1.458293 1.027222 5 6 0 0.751322 -1.430941 -0.495666 6 1 0 0.994526 -2.497133 -0.438571 7 1 0 -0.054370 -1.185599 -1.188668 8 6 0 0.246996 1.532765 -0.495044 9 1 0 0.110550 2.616942 -0.445865 10 1 0 -0.324395 1.028750 -1.278412 11 6 0 -1.368290 -0.863750 0.227185 12 1 0 -2.190517 -1.203067 -0.380903 13 1 0 -1.586132 -1.013987 1.271741 14 6 0 -1.555405 0.471489 0.151603 15 1 0 -1.858748 0.738040 1.147432 16 1 0 -2.373470 0.517845 -0.546518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3229797 3.6202675 2.2864265 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6759137444 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913237. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.376570079 A.U. after 13 cycles Convg = 0.9765D-08 -V/T = 2.0036 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 0.039112322 0.014746377 0.035404752 2 6 0.038448913 0.015247205 -0.033180423 3 1 -0.008137243 -0.001137617 0.000996279 4 1 -0.008276116 -0.001193022 -0.001021589 5 6 -0.034228064 -0.020914054 -0.020341285 6 1 -0.000675839 -0.003553765 0.005836548 7 1 0.006081814 0.025366465 -0.002647307 8 6 -0.038233526 -0.019318459 0.015277796 9 1 -0.000931366 -0.002507607 -0.005957348 10 1 0.009077945 0.024230182 0.006454173 11 6 -0.006671080 -0.049403357 -0.046363621 12 1 -0.007292207 0.016145220 -0.046935965 13 1 0.019462955 0.006210676 -0.048708475 14 6 -0.015806148 -0.032143587 0.052784774 15 1 0.015461607 0.009429631 0.042015579 16 1 -0.007393966 0.018795714 0.046386113 ------------------------------------------------------------------- Cartesian Forces: Max 0.052784774 RMS 0.025081191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.145769973 RMS 0.021441094 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03422 -0.00673 -0.00074 0.00851 0.00922 Eigenvalues --- 0.01575 0.01849 0.01873 0.02134 0.02830 Eigenvalues --- 0.03049 0.03132 0.03664 0.03755 0.04307 Eigenvalues --- 0.05158 0.05226 0.05346 0.06614 0.07048 Eigenvalues --- 0.08207 0.08527 0.12208 0.13081 0.13469 Eigenvalues --- 0.15707 0.16889 0.17474 0.32083 0.32240 Eigenvalues --- 0.33526 0.33869 0.34048 0.34120 0.34437 Eigenvalues --- 0.36817 0.37355 0.38941 0.39165 0.59310 Eigenvalues --- 0.60562 0.84915 Eigenvectors required to have negative eigenvalues: R11 R8 D12 D6 A18 1 -0.54262 -0.51991 -0.26528 0.25311 0.21009 A12 D15 D9 R1 D25 1 0.19114 -0.17656 0.16491 -0.10653 0.08986 RFO step: Lambda0=1.858971725D-03 Lambda=-9.14622818D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.344 Iteration 1 RMS(Cart)= 0.05048179 RMS(Int)= 0.00254565 Iteration 2 RMS(Cart)= 0.00234362 RMS(Int)= 0.00128607 Iteration 3 RMS(Cart)= 0.00000599 RMS(Int)= 0.00128606 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00128606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72470 -0.02268 0.00000 -0.00972 -0.00953 2.71517 R2 2.07999 -0.00783 0.00000 -0.00605 -0.00605 2.07394 R3 2.53869 0.03261 0.00000 0.00956 0.00991 2.54860 R4 2.07953 -0.00791 0.00000 -0.00644 -0.00644 2.07309 R5 2.54493 0.03190 0.00000 0.01583 0.01569 2.56062 R6 2.06938 -0.00598 0.00000 -0.00315 -0.00315 2.06623 R7 2.06109 -0.00836 0.00000 -0.00889 -0.00889 2.05220 R8 4.36562 0.01588 0.00000 0.20860 0.20860 4.57423 R9 2.06705 -0.00593 0.00000 -0.00531 -0.00531 2.06174 R10 2.06507 -0.00889 0.00000 -0.00500 -0.00500 2.06007 R11 4.13721 0.01393 0.00000 -0.05895 -0.05910 4.07811 R12 2.03614 0.01290 0.00000 0.01009 0.01009 2.04623 R13 2.03628 0.01163 0.00000 0.00956 0.00956 2.04584 R14 2.55189 0.14577 0.00000 0.02113 0.02095 2.57284 R15 2.03068 0.01141 0.00000 0.00598 0.00598 2.03666 R16 2.03420 0.01324 0.00000 0.00730 0.00730 2.04150 A1 2.00139 0.00297 0.00000 0.00385 0.00415 2.00554 A2 2.19752 -0.00081 0.00000 0.00076 0.00013 2.19765 A3 2.08424 -0.00216 0.00000 -0.00468 -0.00438 2.07986 A4 2.00661 0.00267 0.00000 0.00874 0.00929 2.01591 A5 2.18536 0.00001 0.00000 -0.00550 -0.00668 2.17868 A6 2.09115 -0.00268 0.00000 -0.00338 -0.00282 2.08833 A7 2.11710 -0.00361 0.00000 -0.00847 -0.00860 2.10850 A8 2.16456 0.00933 0.00000 0.01004 0.00837 2.17293 A9 1.64508 0.01501 0.00000 -0.00862 -0.00799 1.63709 A10 2.00006 -0.00488 0.00000 -0.00445 -0.00404 1.99601 A11 2.01141 -0.01466 0.00000 0.01995 0.01961 2.03103 A12 1.00725 0.01439 0.00000 -0.05030 -0.04981 0.95745 A13 2.12711 -0.00366 0.00000 0.00111 0.00112 2.12823 A14 2.14456 0.00619 0.00000 -0.01022 -0.01444 2.13012 A15 1.70465 0.01366 0.00000 0.02678 0.02725 1.73191 A16 2.00882 -0.00371 0.00000 0.00312 0.00395 2.01278 A17 1.94389 -0.01291 0.00000 -0.03799 -0.03821 1.90568 A18 1.11262 0.01490 0.00000 0.08253 0.08356 1.19618 A19 2.03336 -0.01955 0.00000 -0.01566 -0.01475 2.01862 A20 2.04269 -0.02133 0.00000 -0.01989 -0.01917 2.02351 A21 1.93091 -0.02169 0.00000 -0.05619 -0.05696 1.87395 A22 1.92719 0.00847 0.00000 0.01686 0.01502 1.94221 A23 1.74574 0.03343 0.00000 0.04155 0.04105 1.78679 A24 1.73564 0.03739 0.00000 0.04926 0.04852 1.78416 A25 1.96250 -0.01452 0.00000 0.03415 0.03463 1.99713 A26 1.96695 -0.02053 0.00000 -0.07225 -0.07425 1.89270 A27 1.99679 -0.02252 0.00000 -0.07953 -0.08192 1.91487 A28 1.80545 0.03057 0.00000 0.05286 0.05362 1.85908 A29 1.75603 0.03284 0.00000 0.05967 0.06125 1.81728 A30 1.95605 0.00492 0.00000 0.03568 0.02800 1.98405 D1 -0.02903 -0.00118 0.00000 -0.03414 -0.03411 -0.06314 D2 3.12463 -0.00088 0.00000 -0.02088 -0.02081 3.10382 D3 3.12182 -0.00146 0.00000 -0.02570 -0.02557 3.09625 D4 -0.00770 -0.00116 0.00000 -0.01243 -0.01228 -0.01998 D5 3.14091 -0.00390 0.00000 0.00038 0.00031 3.14122 D6 -0.06192 0.01370 0.00000 -0.06007 -0.05998 -0.12190 D7 -0.99416 -0.01260 0.00000 0.01487 0.01479 -0.97937 D8 0.00897 -0.00422 0.00000 0.00915 0.00913 0.01811 D9 3.08933 0.01339 0.00000 -0.05130 -0.05115 3.03818 D10 2.15709 -0.01292 0.00000 0.02364 0.02361 2.18071 D11 -3.13792 0.00320 0.00000 0.00203 0.00206 -3.13586 D12 -0.07900 -0.01500 0.00000 -0.08963 -0.08932 -0.16832 D13 1.03133 0.01080 0.00000 0.02891 0.02888 1.06021 D14 0.01628 0.00348 0.00000 0.01582 0.01579 0.03207 D15 3.07520 -0.01472 0.00000 -0.07585 -0.07559 2.99961 D16 -2.09766 0.01108 0.00000 0.04269 0.04262 -2.05504 D17 2.86124 0.01576 0.00000 0.02070 0.02104 2.88228 D18 -1.08663 -0.01879 0.00000 0.00613 0.00619 -1.08043 D19 0.88374 0.00047 0.00000 0.01692 0.01690 0.90064 D20 -1.19372 0.01453 0.00000 0.01407 0.01441 -1.17932 D21 1.14159 -0.02002 0.00000 -0.00050 -0.00043 1.14116 D22 3.11196 -0.00076 0.00000 0.01029 0.01027 3.12223 D23 0.62599 0.02103 0.00000 -0.01839 -0.01874 0.60725 D24 2.96131 -0.01351 0.00000 -0.03297 -0.03358 2.92773 D25 -1.35151 0.00574 0.00000 -0.02217 -0.02288 -1.37438 D26 -0.78775 -0.00020 0.00000 0.01586 0.01541 -0.77234 D27 1.24472 0.01524 0.00000 0.05780 0.05511 1.29983 D28 -2.77691 -0.01757 0.00000 -0.03163 -0.03011 -2.80702 D29 -3.03355 0.00206 0.00000 0.01669 0.01652 -3.01703 D30 -1.00108 0.01750 0.00000 0.05864 0.05623 -0.94485 D31 1.26048 -0.01531 0.00000 -0.03080 -0.02900 1.23148 D32 1.35856 -0.00244 0.00000 -0.02222 -0.02058 1.33799 D33 -2.89215 0.01300 0.00000 0.01973 0.01913 -2.87302 D34 -0.63060 -0.01981 0.00000 -0.06971 -0.06609 -0.69669 D35 -0.06249 -0.00008 0.00000 -0.02288 -0.02261 -0.08511 D36 -2.18954 0.01313 0.00000 0.01249 0.01336 -2.17618 D37 2.06958 -0.01384 0.00000 -0.06448 -0.06455 2.00503 D38 -2.21659 0.01366 0.00000 -0.00239 -0.00160 -2.21818 D39 1.93955 0.02688 0.00000 0.03297 0.03438 1.97393 D40 -0.08451 -0.00010 0.00000 -0.04399 -0.04353 -0.12804 D41 2.09671 -0.01353 0.00000 -0.04354 -0.04449 2.05223 D42 -0.03033 -0.00032 0.00000 -0.00818 -0.00851 -0.03885 D43 -2.05440 -0.02729 0.00000 -0.08514 -0.08642 -2.14082 Item Value Threshold Converged? Maximum Force 0.145770 0.000450 NO RMS Force 0.021441 0.000300 NO Maximum Displacement 0.182819 0.001800 NO RMS Displacement 0.051198 0.001200 NO Predicted change in Energy=-2.855346D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020017 0.064513 -0.009779 2 6 0 0.020467 -0.024710 1.424256 3 1 0 1.014692 0.126917 -0.469339 4 1 0 1.010333 -0.082904 1.893573 5 6 0 -1.072336 0.096054 -0.800129 6 1 0 -0.975349 0.165602 -1.886997 7 1 0 -2.089596 -0.051232 -0.449652 8 6 0 -1.091566 -0.068501 2.197269 9 1 0 -1.036195 -0.131082 3.285091 10 1 0 -2.086192 0.115737 1.790834 11 6 0 -1.959395 -1.981527 0.069339 12 1 0 -2.998120 -2.181238 -0.162305 13 1 0 -1.346215 -2.860106 -0.086085 14 6 0 -1.977633 -1.879164 1.426852 15 1 0 -1.419151 -2.719769 1.805050 16 1 0 -3.027691 -1.907015 1.679213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436808 0.000000 3 H 1.097483 2.144103 0.000000 4 H 2.150628 1.097032 2.372213 0.000000 5 C 1.348660 2.481268 2.113306 3.409628 0.000000 6 H 2.127186 3.462985 2.443668 4.277545 1.093401 7 H 2.158090 2.822162 3.109458 3.886034 1.085976 8 C 2.474746 1.355022 3.403720 2.123775 3.001973 9 H 3.465546 2.142558 4.285843 2.475261 4.091690 10 H 2.771452 2.142923 3.837185 3.104590 2.782334 11 C 2.847913 3.095930 3.685227 3.968863 2.420576 12 H 3.765078 4.034806 4.639452 4.969641 3.049840 13 H 3.228902 3.491191 3.826627 4.145505 3.053481 14 C 3.135664 2.726060 4.071107 3.517430 3.111349 15 H 3.621745 3.079099 4.381788 3.586542 3.851766 16 H 4.003516 3.591565 5.009393 4.436098 3.739363 6 7 8 9 10 6 H 0.000000 7 H 1.831536 0.000000 8 C 4.092620 2.828878 0.000000 9 H 5.180948 3.881280 1.091027 0.000000 10 H 3.842252 2.246701 1.090144 1.842884 0.000000 11 C 3.066881 2.003083 2.990130 3.823285 2.716273 12 H 3.545959 2.333434 3.696782 4.465068 3.149994 13 H 3.540584 2.928237 3.615468 4.348392 3.595280 14 C 4.020850 2.622048 2.158044 2.719402 2.030738 15 H 4.706755 3.557284 2.700069 3.006406 2.912944 16 H 4.607136 2.975907 2.719760 3.114296 2.233922 11 12 13 14 15 11 C 0.000000 12 H 1.082818 0.000000 13 H 1.082611 1.787585 0.000000 14 C 1.361489 1.912607 1.910475 0.000000 15 H 1.962029 2.579466 1.897738 1.077754 0.000000 16 H 1.933521 1.862059 2.617636 1.080316 1.806600 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431026 -0.428595 0.291673 2 6 0 1.062137 0.959959 0.307673 3 1 0 2.235497 -0.701185 0.986646 4 1 0 1.579343 1.577529 1.052377 5 6 0 0.894906 -1.380529 -0.499076 6 1 0 1.240641 -2.416245 -0.441760 7 1 0 0.037911 -1.229623 -1.148792 8 6 0 0.126131 1.521335 -0.495343 9 1 0 -0.113425 2.584625 -0.446693 10 1 0 -0.317465 0.981220 -1.331950 11 6 0 -1.366815 -0.958899 0.253276 12 1 0 -2.151644 -1.387095 -0.357613 13 1 0 -1.554143 -1.124665 1.306594 14 6 0 -1.594792 0.377388 0.126720 15 1 0 -1.904986 0.728578 1.097287 16 1 0 -2.367284 0.442911 -0.625640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3271980 3.4982034 2.2452871 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1502128783 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913529. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.404948435 A.U. after 14 cycles Convg = 0.4805D-08 -V/T = 2.0042 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 0.028882184 0.013154139 0.027268752 2 6 0.029425349 0.013735770 -0.023095193 3 1 -0.006105626 -0.000941968 0.000280466 4 1 -0.006144796 -0.001353651 -0.000578373 5 6 -0.023016527 -0.019430289 -0.019126012 6 1 -0.000131384 -0.003118613 0.004216727 7 1 0.002752277 0.022417588 0.000770075 8 6 -0.030920886 -0.016018704 0.007248369 9 1 -0.000560953 -0.002038317 -0.004351351 10 1 0.008162194 0.019925110 0.006006393 11 6 -0.009334013 -0.049704732 -0.022822287 12 1 -0.003639329 0.015282070 -0.038569668 13 1 0.015659728 0.008200163 -0.039709312 14 6 -0.015709441 -0.029555210 0.035639843 15 1 0.012453085 0.011897045 0.031845204 16 1 -0.001771863 0.017549599 0.034976367 ------------------------------------------------------------------- Cartesian Forces: Max 0.049704732 RMS 0.019871735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.105341774 RMS 0.016326746 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03415 -0.00399 0.00202 0.00898 0.00958 Eigenvalues --- 0.01577 0.01849 0.01886 0.02142 0.02845 Eigenvalues --- 0.03123 0.03127 0.03654 0.03743 0.04302 Eigenvalues --- 0.05148 0.05220 0.05342 0.06632 0.07039 Eigenvalues --- 0.08183 0.08498 0.12178 0.13074 0.13465 Eigenvalues --- 0.15541 0.16798 0.17408 0.32080 0.32239 Eigenvalues --- 0.33529 0.33868 0.34021 0.34120 0.34367 Eigenvalues --- 0.36817 0.37356 0.38950 0.39165 0.59249 Eigenvalues --- 0.60545 0.84400 Eigenvectors required to have negative eigenvalues: R11 R8 D12 D6 A18 1 -0.55135 -0.51091 -0.26921 0.24662 0.21742 A12 D15 D9 R1 D24 1 0.18522 -0.18020 0.15973 -0.10470 0.09376 RFO step: Lambda0=7.450251793D-04 Lambda=-7.01244440D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.502 Iteration 1 RMS(Cart)= 0.05327077 RMS(Int)= 0.00315567 Iteration 2 RMS(Cart)= 0.00256130 RMS(Int)= 0.00184930 Iteration 3 RMS(Cart)= 0.00000666 RMS(Int)= 0.00184929 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00184929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71517 -0.01709 0.00000 -0.01141 -0.01113 2.70404 R2 2.07394 -0.00571 0.00000 -0.00739 -0.00739 2.06655 R3 2.54860 0.02419 0.00000 0.02063 0.02091 2.56951 R4 2.07309 -0.00572 0.00000 -0.00693 -0.00693 2.06616 R5 2.56062 0.02336 0.00000 0.01087 0.01089 2.57151 R6 2.06623 -0.00440 0.00000 -0.00609 -0.00609 2.06014 R7 2.05220 -0.00537 0.00000 -0.00554 -0.00554 2.04666 R8 4.57423 0.01430 0.00000 -0.01821 -0.01865 4.55558 R9 2.06174 -0.00425 0.00000 -0.00436 -0.00436 2.05738 R10 2.06007 -0.00632 0.00000 -0.00931 -0.00931 2.05076 R11 4.07811 0.01100 0.00000 0.17326 0.17350 4.25161 R12 2.04623 0.00892 0.00000 0.00647 0.00647 2.05270 R13 2.04584 0.00792 0.00000 0.00756 0.00756 2.05340 R14 2.57284 0.10534 0.00000 0.00603 0.00583 2.57867 R15 2.03666 0.00835 0.00000 0.00847 0.00847 2.04513 R16 2.04150 0.00944 0.00000 0.01127 0.01127 2.05277 A1 2.00554 0.00290 0.00000 0.01054 0.01029 2.01583 A2 2.19765 -0.00110 0.00000 -0.00163 -0.00151 2.19615 A3 2.07986 -0.00178 0.00000 -0.00847 -0.00871 2.07115 A4 2.01591 0.00268 0.00000 0.00772 0.00770 2.02361 A5 2.17868 -0.00088 0.00000 -0.00215 -0.00216 2.17652 A6 2.08833 -0.00182 0.00000 -0.00577 -0.00579 2.08254 A7 2.10850 -0.00307 0.00000 -0.00140 -0.00207 2.10644 A8 2.17293 0.00837 0.00000 0.01044 0.00597 2.17890 A9 1.63709 0.01169 0.00000 0.01482 0.01461 1.65170 A10 1.99601 -0.00387 0.00000 -0.00019 0.00153 1.99754 A11 2.03103 -0.01113 0.00000 -0.03683 -0.03666 1.99437 A12 0.95745 0.01186 0.00000 0.09254 0.09294 1.05039 A13 2.12823 -0.00297 0.00000 -0.00225 -0.00216 2.12607 A14 2.13012 0.00317 0.00000 0.00584 0.00566 2.13578 A15 1.73191 0.01058 0.00000 0.00640 0.00605 1.73795 A16 2.01278 -0.00230 0.00000 -0.00178 -0.00174 2.01103 A17 1.90568 -0.01005 0.00000 0.00218 0.00254 1.90822 A18 1.19618 0.01277 0.00000 -0.01961 -0.01970 1.17649 A19 2.01862 -0.01633 0.00000 -0.08023 -0.08149 1.93713 A20 2.02351 -0.01780 0.00000 -0.08875 -0.09093 1.93259 A21 1.87395 -0.01568 0.00000 0.01081 0.01030 1.88424 A22 1.94221 0.00580 0.00000 0.05218 0.04087 1.98309 A23 1.78679 0.02578 0.00000 0.06119 0.06136 1.84815 A24 1.78416 0.02938 0.00000 0.08761 0.08877 1.87293 A25 1.99713 -0.01083 0.00000 -0.02940 -0.03021 1.96692 A26 1.89270 -0.01772 0.00000 -0.05699 -0.05583 1.83687 A27 1.91487 -0.01915 0.00000 -0.05855 -0.05782 1.85705 A28 1.85908 0.02457 0.00000 0.05712 0.05536 1.91444 A29 1.81728 0.02569 0.00000 0.07734 0.07608 1.89336 A30 1.98405 -0.00006 0.00000 0.01863 0.01190 1.99595 D1 -0.06314 -0.00127 0.00000 0.01743 0.01767 -0.04547 D2 3.10382 -0.00010 0.00000 0.02677 0.02738 3.13120 D3 3.09625 -0.00232 0.00000 -0.01229 -0.01268 3.08357 D4 -0.01998 -0.00115 0.00000 -0.00295 -0.00297 -0.02295 D5 3.14122 -0.00247 0.00000 0.01159 0.01227 -3.12970 D6 -0.12190 0.01227 0.00000 0.10485 0.10560 -0.01630 D7 -0.97937 -0.00904 0.00000 -0.02416 -0.02370 -1.00307 D8 0.01811 -0.00361 0.00000 -0.01946 -0.01913 -0.00102 D9 3.03818 0.01114 0.00000 0.07380 0.07420 3.11237 D10 2.18071 -0.01017 0.00000 -0.05521 -0.05510 2.12561 D11 -3.13586 0.00168 0.00000 -0.01737 -0.01768 3.12964 D12 -0.16832 -0.01359 0.00000 -0.00458 -0.00478 -0.17310 D13 1.06021 0.00775 0.00000 -0.02415 -0.02470 1.03551 D14 0.03207 0.00284 0.00000 -0.00785 -0.00785 0.02422 D15 2.99961 -0.01243 0.00000 0.00494 0.00505 3.00467 D16 -2.05504 0.00891 0.00000 -0.01463 -0.01487 -2.06991 D17 2.88228 0.01299 0.00000 0.09291 0.09223 2.97451 D18 -1.08043 -0.01580 0.00000 -0.01278 -0.00883 -1.08927 D19 0.90064 0.00040 0.00000 0.05417 0.05564 0.95628 D20 -1.17932 0.01203 0.00000 0.08423 0.08276 -1.09655 D21 1.14116 -0.01676 0.00000 -0.02147 -0.01830 1.12286 D22 3.12223 -0.00056 0.00000 0.04548 0.04617 -3.11478 D23 0.60725 0.01810 0.00000 0.13921 0.13511 0.74236 D24 2.92773 -0.01069 0.00000 0.03351 0.03405 2.96178 D25 -1.37438 0.00551 0.00000 0.10046 0.09852 -1.27586 D26 -0.77234 -0.00107 0.00000 0.06055 0.06044 -0.71191 D27 1.29983 0.01080 0.00000 0.07442 0.07401 1.37385 D28 -2.80702 -0.01361 0.00000 0.02140 0.02220 -2.78482 D29 -3.01703 0.00119 0.00000 0.05844 0.05820 -2.95883 D30 -0.94485 0.01306 0.00000 0.07231 0.07178 -0.87307 D31 1.23148 -0.01135 0.00000 0.01929 0.01997 1.25145 D32 1.33799 -0.00206 0.00000 0.06542 0.06528 1.40327 D33 -2.87302 0.00981 0.00000 0.07929 0.07886 -2.79416 D34 -0.69669 -0.01460 0.00000 0.02627 0.02705 -0.66964 D35 -0.08511 0.00024 0.00000 -0.06538 -0.06490 -0.15000 D36 -2.17618 0.01192 0.00000 -0.01592 -0.01404 -2.19022 D37 2.00503 -0.01210 0.00000 -0.10185 -0.10344 1.90159 D38 -2.21818 0.01297 0.00000 -0.00970 -0.00759 -2.22577 D39 1.97393 0.02464 0.00000 0.03977 0.04327 2.01720 D40 -0.12804 0.00063 0.00000 -0.04617 -0.04613 -0.17418 D41 2.05223 -0.01230 0.00000 -0.11731 -0.11848 1.93375 D42 -0.03885 -0.00063 0.00000 -0.06785 -0.06762 -0.10647 D43 -2.14082 -0.02464 0.00000 -0.15378 -0.15702 -2.29784 Item Value Threshold Converged? Maximum Force 0.105342 0.000450 NO RMS Force 0.016327 0.000300 NO Maximum Displacement 0.232226 0.001800 NO RMS Displacement 0.053030 0.001200 NO Predicted change in Energy=-3.037076D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018035 0.062208 -0.003666 2 6 0 0.038212 -0.006105 1.425477 3 1 0 0.998269 0.098274 -0.487136 4 1 0 1.027519 -0.060046 1.887866 5 6 0 -1.095125 0.071203 -0.784464 6 1 0 -1.012561 0.114471 -1.870651 7 1 0 -2.111194 0.012738 -0.414099 8 6 0 -1.069438 -0.046886 2.214897 9 1 0 -0.999218 -0.109650 3.299536 10 1 0 -2.067281 0.127079 1.825355 11 6 0 -1.943868 -2.020285 0.062191 12 1 0 -2.957603 -2.197998 -0.285194 13 1 0 -1.258024 -2.832712 -0.162110 14 6 0 -2.026295 -1.921865 1.420710 15 1 0 -1.480290 -2.736119 1.879080 16 1 0 -3.075068 -1.872733 1.699401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430917 0.000000 3 H 1.093574 2.142590 0.000000 4 H 2.147533 1.093363 2.380452 0.000000 5 C 1.359725 2.484808 2.114578 3.415289 0.000000 6 H 2.133188 3.461665 2.440864 4.280051 1.090179 7 H 2.168990 2.829195 3.111497 3.893054 1.083044 8 C 2.473160 1.360785 3.405505 2.122346 3.001795 9 H 3.460561 2.144547 4.286265 2.470413 4.089128 10 H 2.774539 2.147264 3.840057 3.101083 2.785564 11 C 2.861848 3.137533 3.666909 4.000596 2.410708 12 H 3.747293 4.087260 4.578490 5.017392 2.977812 13 H 3.167647 3.491471 3.713109 4.136881 2.974321 14 C 3.185071 2.816442 4.107167 3.606991 3.114834 15 H 3.690575 3.156673 4.447023 3.667499 3.888943 16 H 4.026377 3.640308 5.025722 4.489161 3.724063 6 7 8 9 10 6 H 0.000000 7 H 1.827263 0.000000 8 C 4.089129 2.828504 0.000000 9 H 5.175060 3.878474 1.088720 0.000000 10 H 3.843573 2.242801 1.085218 1.835758 0.000000 11 C 3.026615 2.094764 3.048454 3.875989 2.781214 12 H 3.412386 2.370733 3.800382 4.587674 3.263904 13 H 3.415443 2.981272 3.666954 4.411920 3.655855 14 C 4.000923 2.667662 2.249856 2.805173 2.088920 15 H 4.733405 3.634959 2.741085 3.024478 2.923243 16 H 4.576919 2.991811 2.760797 3.158804 2.242932 11 12 13 14 15 11 C 0.000000 12 H 1.086239 0.000000 13 H 1.086614 1.818400 0.000000 14 C 1.364572 1.963082 1.981212 0.000000 15 H 2.007089 2.675090 2.055526 1.082236 0.000000 16 H 1.995455 2.014500 2.772802 1.086281 1.822371 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.394001 -0.542371 0.287128 2 6 0 1.167453 0.870161 0.318009 3 1 0 2.145657 -0.914061 0.989099 4 1 0 1.733748 1.429160 1.067857 5 6 0 0.753996 -1.433781 -0.515762 6 1 0 0.985912 -2.497639 -0.461793 7 1 0 -0.023013 -1.179835 -1.226222 8 6 0 0.285661 1.531044 -0.480373 9 1 0 0.142818 2.608014 -0.409364 10 1 0 -0.208930 1.053283 -1.319909 11 6 0 -1.450252 -0.858920 0.273123 12 1 0 -2.216602 -1.325805 -0.338957 13 1 0 -1.547921 -1.075617 1.333422 14 6 0 -1.615477 0.486557 0.116766 15 1 0 -1.899788 0.931240 1.061572 16 1 0 -2.324169 0.655122 -0.689055 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2682042 3.4237347 2.2066835 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5291135381 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913821. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.435945214 A.U. after 13 cycles Convg = 0.7128D-08 -V/T = 2.0049 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 0.015866634 0.011615770 0.014375922 2 6 0.016870973 0.010801434 -0.013424456 3 1 -0.003722577 -0.000819108 -0.000265456 4 1 -0.003746313 -0.001384896 0.000023654 5 6 -0.012727163 -0.016540955 -0.009410301 6 1 0.000150098 -0.002593965 0.002394488 7 1 0.002889675 0.018571791 0.001106307 8 6 -0.018298317 -0.011478148 0.003791717 9 1 -0.000067390 -0.002202546 -0.002557257 10 1 0.005288646 0.016422947 0.003592784 11 6 -0.008918926 -0.045881566 -0.010494627 12 1 0.002046335 0.015942423 -0.029833510 13 1 0.010203354 0.011586859 -0.026687999 14 6 -0.018109325 -0.031871349 0.020468515 15 1 0.010203324 0.013827126 0.023691950 16 1 0.002070971 0.014004182 0.023228268 ------------------------------------------------------------------- Cartesian Forces: Max 0.045881566 RMS 0.014897229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.069611485 RMS 0.011507913 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03473 -0.00347 0.00501 0.00863 0.00983 Eigenvalues --- 0.01576 0.01841 0.01860 0.02116 0.02916 Eigenvalues --- 0.03052 0.03208 0.03650 0.03739 0.04296 Eigenvalues --- 0.05092 0.05162 0.05338 0.06340 0.07039 Eigenvalues --- 0.08183 0.08474 0.12175 0.13071 0.13458 Eigenvalues --- 0.15164 0.16775 0.17298 0.32073 0.32239 Eigenvalues --- 0.33514 0.33867 0.33976 0.34120 0.34298 Eigenvalues --- 0.36817 0.37356 0.38963 0.39167 0.59224 Eigenvalues --- 0.60530 0.83131 Eigenvectors required to have negative eigenvalues: R11 R8 D12 D6 A18 1 -0.56400 -0.50364 -0.26953 0.23770 0.21573 D15 A12 D9 D39 R1 1 -0.18266 0.17653 0.15405 -0.10872 -0.10329 RFO step: Lambda0=5.534686844D-06 Lambda=-5.33542468D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.366 Iteration 1 RMS(Cart)= 0.05268392 RMS(Int)= 0.00322148 Iteration 2 RMS(Cart)= 0.00253374 RMS(Int)= 0.00176753 Iteration 3 RMS(Cart)= 0.00000572 RMS(Int)= 0.00176752 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00176752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70404 -0.01027 0.00000 -0.01009 -0.00974 2.69430 R2 2.06655 -0.00325 0.00000 -0.00369 -0.00369 2.06286 R3 2.56951 0.01186 0.00000 0.01026 0.01005 2.57956 R4 2.06616 -0.00331 0.00000 -0.00300 -0.00300 2.06315 R5 2.57151 0.01299 0.00000 0.00488 0.00549 2.57700 R6 2.06014 -0.00248 0.00000 -0.00393 -0.00393 2.05622 R7 2.04666 -0.00333 0.00000 -0.00211 -0.00211 2.04455 R8 4.55558 0.01105 0.00000 -0.11681 -0.11729 4.43829 R9 2.05738 -0.00243 0.00000 -0.00158 -0.00158 2.05581 R10 2.05076 -0.00352 0.00000 -0.00434 -0.00434 2.04642 R11 4.25161 0.01020 0.00000 0.15949 0.15974 4.41135 R12 2.05270 0.00502 0.00000 0.00145 0.00145 2.05414 R13 2.05340 0.00329 0.00000 0.00005 0.00005 2.05346 R14 2.57867 0.06961 0.00000 0.00073 0.00034 2.57900 R15 2.04513 0.00478 0.00000 0.00356 0.00356 2.04869 R16 2.05277 0.00459 0.00000 0.00341 0.00341 2.05618 A1 2.01583 0.00232 0.00000 0.01079 0.01111 2.02694 A2 2.19615 -0.00079 0.00000 -0.00772 -0.00904 2.18711 A3 2.07115 -0.00154 0.00000 -0.00348 -0.00317 2.06798 A4 2.02361 0.00198 0.00000 0.00314 0.00318 2.02679 A5 2.17652 -0.00061 0.00000 0.00440 0.00416 2.18068 A6 2.08254 -0.00142 0.00000 -0.00809 -0.00804 2.07449 A7 2.10644 -0.00212 0.00000 0.00610 0.00545 2.11188 A8 2.17890 0.00436 0.00000 -0.00911 -0.01788 2.16103 A9 1.65170 0.00782 0.00000 0.02464 0.02587 1.67757 A10 1.99754 -0.00199 0.00000 0.00590 0.00848 2.00602 A11 1.99437 -0.00831 0.00000 -0.05606 -0.05668 1.93769 A12 1.05039 0.01013 0.00000 0.12512 0.12743 1.17781 A13 2.12607 -0.00191 0.00000 -0.00630 -0.00637 2.11970 A14 2.13578 0.00198 0.00000 0.01310 0.01271 2.14849 A15 1.73795 0.00726 0.00000 -0.01345 -0.01271 1.72524 A16 2.01103 -0.00156 0.00000 -0.00252 -0.00252 2.00851 A17 1.90822 -0.00749 0.00000 0.01079 0.01044 1.91866 A18 1.17649 0.01031 0.00000 -0.01987 -0.01984 1.15664 A19 1.93713 -0.01446 0.00000 -0.08927 -0.09065 1.84648 A20 1.93259 -0.01435 0.00000 -0.06823 -0.06956 1.86303 A21 1.88424 -0.01046 0.00000 0.02928 0.02903 1.91328 A22 1.98309 0.00090 0.00000 0.02871 0.01996 2.00304 A23 1.84815 0.02008 0.00000 0.06029 0.06130 1.90945 A24 1.87293 0.02067 0.00000 0.05212 0.05223 1.92516 A25 1.96692 -0.00780 0.00000 -0.03506 -0.03568 1.93124 A26 1.83687 -0.01409 0.00000 -0.04826 -0.04721 1.78965 A27 1.85705 -0.01377 0.00000 -0.02187 -0.02096 1.83609 A28 1.91444 0.01836 0.00000 0.05198 0.05036 1.96480 A29 1.89336 0.01717 0.00000 0.03533 0.03440 1.92775 A30 1.99595 -0.00232 0.00000 0.01137 0.00847 2.00442 D1 -0.04547 -0.00078 0.00000 0.03369 0.03372 -0.01175 D2 3.13120 0.00081 0.00000 0.05249 0.05247 -3.09951 D3 3.08357 -0.00243 0.00000 -0.00623 -0.00642 3.07715 D4 -0.02295 -0.00084 0.00000 0.01257 0.01234 -0.01061 D5 -3.12970 -0.00090 0.00000 0.01819 0.01830 -3.11140 D6 -0.01630 0.01098 0.00000 0.15089 0.15065 0.13435 D7 -1.00307 -0.00643 0.00000 -0.03072 -0.03083 -1.03390 D8 -0.00102 -0.00257 0.00000 -0.02279 -0.02260 -0.02362 D9 3.11237 0.00930 0.00000 0.10991 0.10975 -3.06107 D10 2.12561 -0.00810 0.00000 -0.07170 -0.07173 2.05388 D11 3.12964 0.00055 0.00000 -0.03243 -0.03220 3.09744 D12 -0.17310 -0.01114 0.00000 0.00056 0.00064 -0.17246 D13 1.03551 0.00543 0.00000 -0.03204 -0.03202 1.00349 D14 0.02422 0.00212 0.00000 -0.01326 -0.01319 0.01104 D15 3.00467 -0.00957 0.00000 0.01973 0.01965 3.02432 D16 -2.06991 0.00700 0.00000 -0.01286 -0.01301 -2.08292 D17 2.97451 0.01047 0.00000 0.05273 0.05224 3.02674 D18 -1.08927 -0.01044 0.00000 -0.03025 -0.02626 -1.11553 D19 0.95628 0.00029 0.00000 0.01183 0.01332 0.96960 D20 -1.09655 0.00920 0.00000 0.05075 0.04959 -1.04696 D21 1.12286 -0.01171 0.00000 -0.03223 -0.02891 1.09395 D22 -3.11478 -0.00098 0.00000 0.00985 0.01068 -3.10410 D23 0.74236 0.01389 0.00000 0.12297 0.11739 0.85975 D24 2.96178 -0.00703 0.00000 0.03999 0.03889 3.00067 D25 -1.27586 0.00370 0.00000 0.08207 0.07847 -1.19739 D26 -0.71191 -0.00109 0.00000 0.00694 0.00698 -0.70493 D27 1.37385 0.00798 0.00000 0.02020 0.02037 1.39422 D28 -2.78482 -0.00887 0.00000 -0.00246 -0.00226 -2.78708 D29 -2.95883 0.00062 0.00000 0.01682 0.01675 -2.94208 D30 -0.87307 0.00969 0.00000 0.03007 0.03014 -0.84293 D31 1.25145 -0.00716 0.00000 0.00741 0.00750 1.25895 D32 1.40327 -0.00230 0.00000 0.02740 0.02743 1.43070 D33 -2.79416 0.00678 0.00000 0.04066 0.04082 -2.75334 D34 -0.66964 -0.01008 0.00000 0.01800 0.01818 -0.65146 D35 -0.15000 0.00107 0.00000 -0.00307 -0.00336 -0.15337 D36 -2.19022 0.01146 0.00000 0.04474 0.04583 -2.14440 D37 1.90159 -0.00952 0.00000 -0.02815 -0.02900 1.87259 D38 -2.22577 0.01261 0.00000 0.05444 0.05493 -2.17084 D39 2.01720 0.02300 0.00000 0.10224 0.10412 2.12132 D40 -0.17418 0.00203 0.00000 0.02935 0.02930 -0.14487 D41 1.93375 -0.01022 0.00000 -0.03936 -0.04055 1.89320 D42 -0.10647 0.00017 0.00000 0.00845 0.00864 -0.09783 D43 -2.29784 -0.02081 0.00000 -0.06444 -0.06619 -2.36403 Item Value Threshold Converged? Maximum Force 0.069611 0.000450 NO RMS Force 0.011508 0.000300 NO Maximum Displacement 0.195110 0.001800 NO RMS Displacement 0.052646 0.001200 NO Predicted change in Energy=-2.032253D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013110 0.041258 0.004634 2 6 0 0.040054 0.019442 1.429977 3 1 0 0.983590 0.026002 -0.494934 4 1 0 1.028579 -0.022044 1.891568 5 6 0 -1.115020 0.020356 -0.763629 6 1 0 -1.053213 0.011223 -1.849936 7 1 0 -2.117037 0.105102 -0.364448 8 6 0 -1.062628 -0.013749 2.231629 9 1 0 -0.975592 -0.070053 3.314566 10 1 0 -2.069293 0.128979 1.858842 11 6 0 -1.934633 -2.024405 0.050808 12 1 0 -2.922382 -2.142826 -0.387264 13 1 0 -1.215140 -2.786580 -0.235918 14 6 0 -2.045489 -1.965123 1.409756 15 1 0 -1.477504 -2.742614 1.907967 16 1 0 -3.091330 -1.903392 1.703577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425765 0.000000 3 H 1.091619 2.143731 0.000000 4 H 2.143760 1.091774 2.387409 0.000000 5 C 1.365043 2.479134 2.115749 3.412754 0.000000 6 H 2.139480 3.457330 2.446388 4.281801 1.088102 7 H 2.162828 2.807194 3.104380 3.873071 1.081927 8 C 2.473812 1.363692 3.409213 2.118692 2.995911 9 H 3.456237 2.142713 4.284846 2.458441 4.081579 10 H 2.789657 2.155288 3.856288 3.101724 2.792810 11 C 2.839507 3.158925 3.608051 4.022248 2.348642 12 H 3.679799 4.093140 4.469008 5.029999 2.843864 13 H 3.092431 3.496352 3.579403 4.147667 2.857865 14 C 3.199650 2.878957 4.094843 3.668460 3.087313 15 H 3.687079 3.187540 4.415445 3.698950 3.860418 16 H 4.038021 3.684795 5.016072 4.533042 3.700501 6 7 8 9 10 6 H 0.000000 7 H 1.829539 0.000000 8 C 4.081653 2.804554 0.000000 9 H 5.165725 3.855997 1.087886 0.000000 10 H 3.847248 2.223930 1.082921 1.831646 0.000000 11 C 2.921218 2.177271 3.091781 3.923183 2.814992 12 H 3.205173 2.387945 3.853604 4.667968 3.306637 13 H 3.234035 3.031792 3.714922 4.476923 3.690268 14 C 3.939054 2.727407 2.334385 2.892105 2.141847 15 H 4.678192 3.698968 2.779134 3.061539 2.932350 16 H 4.521850 3.043028 2.822273 3.229979 2.280175 11 12 13 14 15 11 C 0.000000 12 H 1.087005 0.000000 13 H 1.086643 1.830847 0.000000 14 C 1.364749 2.007436 2.018047 0.000000 15 H 2.042995 2.777680 2.160327 1.084119 0.000000 16 H 2.020949 2.111276 2.839322 1.088083 1.830438 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.316013 -0.686626 0.286955 2 6 0 1.278765 0.738367 0.315449 3 1 0 1.978570 -1.164888 1.010776 4 1 0 1.907680 1.220824 1.066229 5 6 0 0.554978 -1.479798 -0.522395 6 1 0 0.620479 -2.564474 -0.466235 7 1 0 -0.075315 -1.101365 -1.316174 8 6 0 0.482432 1.514837 -0.473603 9 1 0 0.470280 2.598280 -0.376140 10 1 0 -0.087098 1.122515 -1.306931 11 6 0 -1.523215 -0.719408 0.264397 12 1 0 -2.269426 -1.181128 -0.377135 13 1 0 -1.584527 -1.003471 1.311460 14 6 0 -1.592889 0.637596 0.137006 15 1 0 -1.790237 1.134556 1.080085 16 1 0 -2.266918 0.909343 -0.672787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2421848 3.4109565 2.1980043 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0305892045 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913828. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.455837981 A.U. after 14 cycles Convg = 0.6115D-08 -V/T = 2.0052 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 0.011412064 0.010374906 0.007324645 2 6 0.011766878 0.009145704 -0.007861511 3 1 -0.002359597 -0.000992236 -0.000118663 4 1 -0.002544009 -0.001230507 0.000257129 5 6 -0.010180072 -0.012898691 -0.003153489 6 1 0.000025012 -0.002096706 0.001573322 7 1 0.002844896 0.014255396 -0.000359703 8 6 -0.012425733 -0.010173750 0.002815809 9 1 0.000076187 -0.001749977 -0.001699307 10 1 0.003729508 0.013926408 0.001621026 11 6 -0.007699073 -0.040187727 -0.009102617 12 1 0.004524031 0.015141460 -0.021906765 13 1 0.007639658 0.011810769 -0.019847089 14 6 -0.017981141 -0.031079023 0.013995812 15 1 0.008112175 0.013597231 0.017652474 16 1 0.003059215 0.012156742 0.018808925 ------------------------------------------------------------------- Cartesian Forces: Max 0.040187727 RMS 0.012253833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052170267 RMS 0.008927389 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03476 0.00028 0.00504 0.00893 0.00997 Eigenvalues --- 0.01579 0.01851 0.01949 0.02154 0.02913 Eigenvalues --- 0.03059 0.03233 0.03660 0.03730 0.04288 Eigenvalues --- 0.05011 0.05159 0.05333 0.06204 0.07031 Eigenvalues --- 0.08187 0.08452 0.12167 0.13078 0.13434 Eigenvalues --- 0.14749 0.16739 0.17212 0.32067 0.32238 Eigenvalues --- 0.33517 0.33866 0.33949 0.34120 0.34269 Eigenvalues --- 0.36817 0.37356 0.38969 0.39168 0.59179 Eigenvalues --- 0.60518 0.83162 Eigenvectors required to have negative eigenvalues: R11 R8 D12 D6 A18 1 -0.57747 -0.49051 -0.27222 0.22504 0.21658 D15 A12 D9 D39 R1 1 -0.18750 0.17007 0.14524 -0.11987 -0.10305 RFO step: Lambda0=1.367901902D-04 Lambda=-4.07375429D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.727 Iteration 1 RMS(Cart)= 0.04917740 RMS(Int)= 0.00417782 Iteration 2 RMS(Cart)= 0.00295428 RMS(Int)= 0.00284416 Iteration 3 RMS(Cart)= 0.00000719 RMS(Int)= 0.00284415 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00284415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69430 -0.00613 0.00000 -0.01093 -0.01015 2.68415 R2 2.06286 -0.00203 0.00000 -0.00417 -0.00417 2.05869 R3 2.57956 0.00803 0.00000 0.01429 0.01471 2.59427 R4 2.06315 -0.00215 0.00000 -0.00433 -0.00433 2.05882 R5 2.57700 0.00872 0.00000 0.01477 0.01522 2.59222 R6 2.05622 -0.00155 0.00000 -0.00340 -0.00340 2.05282 R7 2.04455 -0.00165 0.00000 -0.00061 -0.00061 2.04394 R8 4.43829 0.00848 0.00000 0.01226 0.01190 4.45019 R9 2.05581 -0.00159 0.00000 -0.00335 -0.00335 2.05246 R10 2.04642 -0.00219 0.00000 -0.00235 -0.00235 2.04407 R11 4.41135 0.00896 0.00000 0.03954 0.03937 4.45072 R12 2.05414 0.00307 0.00000 0.00170 0.00170 2.05584 R13 2.05346 0.00201 0.00000 -0.00016 -0.00016 2.05330 R14 2.57900 0.05217 0.00000 0.00652 0.00575 2.58476 R15 2.04869 0.00261 0.00000 0.00174 0.00174 2.05043 R16 2.05618 0.00283 0.00000 0.00172 0.00172 2.05790 A1 2.02694 0.00177 0.00000 0.01503 0.01479 2.04173 A2 2.18711 -0.00116 0.00000 -0.01572 -0.01629 2.17082 A3 2.06798 -0.00069 0.00000 -0.00148 -0.00170 2.06628 A4 2.02679 0.00168 0.00000 0.01402 0.01380 2.04060 A5 2.18068 -0.00075 0.00000 -0.01150 -0.01201 2.16867 A6 2.07449 -0.00100 0.00000 -0.00464 -0.00484 2.06966 A7 2.11188 -0.00166 0.00000 -0.00049 -0.00068 2.11120 A8 2.16103 0.00192 0.00000 -0.01266 -0.01716 2.14386 A9 1.67757 0.00651 0.00000 0.02681 0.02731 1.70488 A10 2.00602 -0.00104 0.00000 0.00508 0.00588 2.01189 A11 1.93769 -0.00684 0.00000 -0.04006 -0.04016 1.89753 A12 1.17781 0.00813 0.00000 0.08885 0.09004 1.26785 A13 2.11970 -0.00175 0.00000 -0.00505 -0.00526 2.11443 A14 2.14849 0.00179 0.00000 -0.00957 -0.01327 2.13521 A15 1.72524 0.00619 0.00000 0.02163 0.02229 1.74753 A16 2.00851 -0.00101 0.00000 0.00538 0.00589 2.01440 A17 1.91866 -0.00597 0.00000 -0.03199 -0.03223 1.88643 A18 1.15664 0.00800 0.00000 0.08539 0.08604 1.24269 A19 1.84648 -0.01212 0.00000 -0.11527 -0.11396 1.73252 A20 1.86303 -0.01178 0.00000 -0.09710 -0.09612 1.76691 A21 1.91328 -0.00797 0.00000 -0.00496 -0.00454 1.90873 A22 2.00304 -0.00205 0.00000 0.01860 0.00082 2.00386 A23 1.90945 0.01528 0.00000 0.09365 0.08985 1.99930 A24 1.92516 0.01601 0.00000 0.08933 0.08534 2.01050 A25 1.93124 -0.00615 0.00000 -0.01318 -0.01363 1.91760 A26 1.78965 -0.01089 0.00000 -0.08864 -0.08671 1.70294 A27 1.83609 -0.01122 0.00000 -0.08410 -0.08261 1.75348 A28 1.96480 0.01354 0.00000 0.07768 0.07403 2.03884 A29 1.92775 0.01338 0.00000 0.06977 0.06674 1.99450 A30 2.00442 -0.00299 0.00000 0.01185 0.00011 2.00454 D1 -0.01175 -0.00047 0.00000 0.00127 0.00128 -0.01047 D2 -3.09951 0.00114 0.00000 0.04798 0.04816 -3.05135 D3 3.07715 -0.00234 0.00000 -0.04791 -0.04810 3.02905 D4 -0.01061 -0.00072 0.00000 -0.00120 -0.00122 -0.01183 D5 -3.11140 -0.00025 0.00000 0.03089 0.03084 -3.08055 D6 0.13435 0.00927 0.00000 0.12893 0.12846 0.26281 D7 -1.03390 -0.00472 0.00000 0.00051 0.00057 -1.03332 D8 -0.02362 -0.00209 0.00000 -0.01890 -0.01873 -0.04236 D9 -3.06107 0.00743 0.00000 0.07913 0.07888 -2.98218 D10 2.05388 -0.00657 0.00000 -0.04929 -0.04900 2.00487 D11 3.09744 0.00028 0.00000 -0.02916 -0.02900 3.06845 D12 -0.17246 -0.00940 0.00000 -0.11968 -0.11929 -0.29176 D13 1.00349 0.00397 0.00000 -0.00250 -0.00238 1.00110 D14 0.01104 0.00187 0.00000 0.01821 0.01809 0.02912 D15 3.02432 -0.00782 0.00000 -0.07231 -0.07221 2.95210 D16 -2.08292 0.00555 0.00000 0.04486 0.04470 -2.03822 D17 3.02674 0.00793 0.00000 0.05034 0.04818 3.07492 D18 -1.11553 -0.00723 0.00000 -0.04134 -0.03726 -1.15279 D19 0.96960 0.00070 0.00000 0.00636 0.00680 0.97640 D20 -1.04696 0.00678 0.00000 0.04797 0.04534 -1.00162 D21 1.09395 -0.00838 0.00000 -0.04372 -0.04010 1.05386 D22 -3.10410 -0.00045 0.00000 0.00399 0.00396 -3.10014 D23 0.85975 0.00984 0.00000 0.08914 0.08452 0.94428 D24 3.00067 -0.00532 0.00000 -0.00254 -0.00092 2.99975 D25 -1.19739 0.00261 0.00000 0.04516 0.04314 -1.15425 D26 -0.70493 -0.00076 0.00000 -0.00604 -0.00637 -0.71130 D27 1.39422 0.00598 0.00000 0.02840 0.02619 1.42041 D28 -2.78708 -0.00690 0.00000 -0.03298 -0.03174 -2.81883 D29 -2.94208 0.00055 0.00000 0.00269 0.00258 -2.93950 D30 -0.84293 0.00729 0.00000 0.03713 0.03514 -0.80779 D31 1.25895 -0.00559 0.00000 -0.02425 -0.02279 1.23616 D32 1.43070 -0.00217 0.00000 -0.03370 -0.03228 1.39842 D33 -2.75334 0.00457 0.00000 0.00073 0.00028 -2.75306 D34 -0.65146 -0.00831 0.00000 -0.06065 -0.05765 -0.70911 D35 -0.15337 0.00074 0.00000 0.00347 0.00348 -0.14989 D36 -2.14440 0.00995 0.00000 0.07488 0.07713 -2.06726 D37 1.87259 -0.00864 0.00000 -0.06548 -0.06738 1.80521 D38 -2.17084 0.01116 0.00000 0.09187 0.09453 -2.07630 D39 2.12132 0.02037 0.00000 0.16328 0.16819 2.28951 D40 -0.14487 0.00177 0.00000 0.02292 0.02368 -0.12120 D41 1.89320 -0.00893 0.00000 -0.06505 -0.06779 1.82541 D42 -0.09783 0.00028 0.00000 0.00636 0.00587 -0.09197 D43 -2.36403 -0.01832 0.00000 -0.13400 -0.13865 -2.50267 Item Value Threshold Converged? Maximum Force 0.052170 0.000450 NO RMS Force 0.008927 0.000300 NO Maximum Displacement 0.174975 0.001800 NO RMS Displacement 0.048184 0.001200 NO Predicted change in Energy=-2.378617D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015011 0.044814 0.007653 2 6 0 0.040829 0.028835 1.427722 3 1 0 0.975566 0.003837 -0.504669 4 1 0 1.019411 -0.033439 1.902561 5 6 0 -1.130272 -0.007739 -0.747477 6 1 0 -1.083255 -0.048844 -1.831984 7 1 0 -2.113826 0.170605 -0.334340 8 6 0 -1.077737 -0.027772 2.219737 9 1 0 -0.997783 -0.105386 3.300120 10 1 0 -2.065937 0.198287 1.842397 11 6 0 -1.940573 -2.069058 0.052597 12 1 0 -2.888660 -2.103157 -0.479857 13 1 0 -1.183347 -2.753316 -0.320245 14 6 0 -2.055254 -2.013473 1.414441 15 1 0 -1.451945 -2.711583 1.985380 16 1 0 -3.076157 -1.891038 1.773154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420394 0.000000 3 H 1.089413 2.146741 0.000000 4 H 2.146071 1.089483 2.407919 0.000000 5 C 1.372827 2.470689 2.119821 3.412403 0.000000 6 H 2.144580 3.448954 2.450160 4.285822 1.086304 7 H 2.159798 2.787024 3.098575 3.855196 1.081604 8 C 2.468336 1.371744 3.411663 2.121005 2.967746 9 H 3.447992 2.145368 4.287477 2.455080 4.050942 10 H 2.778522 2.153865 3.846723 3.094623 2.761406 11 C 2.880066 3.196573 3.620954 4.040745 2.354940 12 H 3.644550 4.094649 4.401395 5.023213 2.748513 13 H 3.061553 3.506331 3.506680 4.146171 2.779126 14 C 3.240616 2.926562 4.115628 3.689493 3.090704 15 H 3.696091 3.170055 4.412104 3.645122 3.857817 16 H 4.052139 3.677069 5.019511 4.499010 3.699576 6 7 8 9 10 6 H 0.000000 7 H 1.831167 0.000000 8 C 4.051780 2.763357 0.000000 9 H 5.133127 3.811958 1.086114 0.000000 10 H 3.811537 2.177440 1.081678 1.832519 0.000000 11 C 2.892733 2.279436 3.099650 3.910405 2.891359 12 H 3.050891 2.406561 3.856744 4.674904 3.371407 13 H 3.099926 3.068437 3.727097 4.489210 3.764034 14 C 3.917120 2.798547 2.355218 2.883544 2.252808 15 H 4.668874 3.758483 2.719889 2.954161 2.977377 16 H 4.512467 3.101288 2.768551 3.136848 2.321770 11 12 13 14 15 11 C 0.000000 12 H 1.087906 0.000000 13 H 1.086560 1.832014 0.000000 14 C 1.367794 2.071467 2.077673 0.000000 15 H 2.094576 2.917486 2.321593 1.085039 0.000000 16 H 2.069193 2.270729 2.951030 1.088994 1.832048 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324220 -0.698258 0.286797 2 6 0 1.303808 0.721669 0.316964 3 1 0 1.951499 -1.199332 1.023185 4 1 0 1.909432 1.207519 1.081255 5 6 0 0.526535 -1.467958 -0.523088 6 1 0 0.547818 -2.552272 -0.460904 7 1 0 -0.013090 -1.064453 -1.369171 8 6 0 0.492783 1.499124 -0.470111 9 1 0 0.469651 2.579238 -0.358478 10 1 0 -0.000273 1.112882 -1.352006 11 6 0 -1.555788 -0.706129 0.270193 12 1 0 -2.210887 -1.250531 -0.406571 13 1 0 -1.542894 -1.079035 1.290677 14 6 0 -1.617130 0.654847 0.148368 15 1 0 -1.735618 1.223496 1.064834 16 1 0 -2.222207 1.002717 -0.687560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2503285 3.3595679 2.1845735 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3345451548 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913828. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.479367614 A.U. after 13 cycles Convg = 0.4177D-08 -V/T = 2.0057 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 0.003301340 0.006934955 -0.000035449 2 6 0.003974637 0.005865746 -0.000017883 3 1 -0.000773338 -0.001007158 -0.000046058 4 1 -0.000833963 -0.001228995 0.000110422 5 6 -0.003035772 -0.007071896 0.001597248 6 1 -0.000034019 -0.001408054 0.000481732 7 1 0.001843619 0.008527964 -0.000896724 8 6 -0.004230056 -0.004714696 -0.001724795 9 1 -0.000118344 -0.001177578 -0.000506754 10 1 0.001960481 0.008180890 0.001488509 11 6 -0.006936934 -0.030306992 -0.006208557 12 1 0.004678364 0.012203909 -0.011039842 13 1 0.004692916 0.009590208 -0.009821421 14 6 -0.014437029 -0.024192515 0.007765864 15 1 0.006227317 0.011128505 0.008564589 16 1 0.003720781 0.008675707 0.010289118 ------------------------------------------------------------------- Cartesian Forces: Max 0.030306992 RMS 0.008120192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027575119 RMS 0.005071362 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03420 -0.00002 0.00494 0.00851 0.00987 Eigenvalues --- 0.01577 0.01845 0.01982 0.02181 0.02924 Eigenvalues --- 0.03103 0.03417 0.03636 0.03703 0.04267 Eigenvalues --- 0.04706 0.05149 0.05320 0.06242 0.07004 Eigenvalues --- 0.08131 0.08344 0.12130 0.13061 0.13316 Eigenvalues --- 0.13868 0.16641 0.17097 0.32052 0.32237 Eigenvalues --- 0.33499 0.33854 0.33890 0.34120 0.34225 Eigenvalues --- 0.36817 0.37355 0.38968 0.39168 0.59091 Eigenvalues --- 0.60476 0.82548 Eigenvectors required to have negative eigenvalues: R11 R8 D12 A18 D6 1 -0.58622 -0.48971 -0.25368 0.20954 0.20345 D15 A12 D39 D9 D43 1 -0.17865 0.15958 -0.15417 0.13404 0.11838 RFO step: Lambda0=9.674593809D-04 Lambda=-2.07224408D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.884 Iteration 1 RMS(Cart)= 0.05443858 RMS(Int)= 0.00384566 Iteration 2 RMS(Cart)= 0.00299363 RMS(Int)= 0.00236129 Iteration 3 RMS(Cart)= 0.00000863 RMS(Int)= 0.00236127 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00236127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68415 -0.00132 0.00000 -0.01321 -0.01223 2.67192 R2 2.05869 -0.00062 0.00000 -0.00207 -0.00207 2.05662 R3 2.59427 0.00149 0.00000 0.01220 0.01272 2.60699 R4 2.05882 -0.00063 0.00000 -0.00191 -0.00191 2.05691 R5 2.59222 0.00203 0.00000 0.01408 0.01462 2.60684 R6 2.05282 -0.00043 0.00000 -0.00128 -0.00128 2.05154 R7 2.04394 -0.00062 0.00000 0.00202 0.00202 2.04596 R8 4.45019 0.00570 0.00000 -0.04514 -0.04543 4.40476 R9 2.05246 -0.00043 0.00000 -0.00105 -0.00105 2.05141 R10 2.04407 -0.00060 0.00000 0.00265 0.00265 2.04673 R11 4.45072 0.00643 0.00000 -0.04480 -0.04516 4.40555 R12 2.05584 0.00095 0.00000 -0.00174 -0.00174 2.05410 R13 2.05330 0.00060 0.00000 -0.00276 -0.00276 2.05054 R14 2.58476 0.02758 0.00000 0.02014 0.01916 2.60392 R15 2.05043 0.00080 0.00000 -0.00190 -0.00190 2.04853 R16 2.05790 0.00088 0.00000 -0.00236 -0.00236 2.05554 A1 2.04173 0.00068 0.00000 0.01540 0.01485 2.05658 A2 2.17082 -0.00064 0.00000 -0.02553 -0.02634 2.14448 A3 2.06628 -0.00018 0.00000 0.00432 0.00371 2.06999 A4 2.04060 0.00060 0.00000 0.01425 0.01366 2.05426 A5 2.16867 -0.00037 0.00000 -0.02102 -0.02183 2.14685 A6 2.06966 -0.00035 0.00000 0.00104 0.00048 2.07013 A7 2.11120 -0.00083 0.00000 -0.00056 -0.00091 2.11030 A8 2.14386 0.00042 0.00000 -0.01921 -0.02599 2.11787 A9 1.70488 0.00377 0.00000 0.03637 0.03760 1.74249 A10 2.01189 -0.00051 0.00000 0.00002 0.00091 2.01281 A11 1.89753 -0.00414 0.00000 -0.05310 -0.05356 1.84397 A12 1.26785 0.00515 0.00000 0.11539 0.11706 1.38491 A13 2.11443 -0.00102 0.00000 -0.00564 -0.00619 2.10825 A14 2.13521 0.00065 0.00000 -0.01421 -0.02027 2.11494 A15 1.74753 0.00352 0.00000 0.02564 0.02674 1.77427 A16 2.01440 -0.00061 0.00000 -0.00114 -0.00054 2.01385 A17 1.88643 -0.00362 0.00000 -0.04575 -0.04617 1.84026 A18 1.24269 0.00499 0.00000 0.12213 0.12305 1.36574 A19 1.73252 -0.00734 0.00000 -0.09034 -0.08822 1.64430 A20 1.76691 -0.00697 0.00000 -0.07195 -0.06999 1.69692 A21 1.90873 -0.00426 0.00000 -0.01905 -0.01922 1.88951 A22 2.00386 -0.00262 0.00000 0.01159 0.00200 2.00586 A23 1.99930 0.00790 0.00000 0.06129 0.05743 2.05672 A24 2.01050 0.00796 0.00000 0.05853 0.05431 2.06481 A25 1.91760 -0.00363 0.00000 -0.00040 -0.00096 1.91665 A26 1.70294 -0.00641 0.00000 -0.08911 -0.08702 1.61592 A27 1.75348 -0.00679 0.00000 -0.09528 -0.09334 1.66014 A28 2.03884 0.00667 0.00000 0.06049 0.05649 2.09533 A29 1.99450 0.00742 0.00000 0.06427 0.06118 2.05568 A30 2.00454 -0.00269 0.00000 0.00195 -0.00925 1.99528 D1 -0.01047 -0.00025 0.00000 -0.00267 -0.00277 -0.01324 D2 -3.05135 0.00117 0.00000 0.06475 0.06451 -2.98685 D3 3.02905 -0.00180 0.00000 -0.07006 -0.07002 2.95903 D4 -0.01183 -0.00038 0.00000 -0.00264 -0.00275 -0.01458 D5 -3.08055 0.00022 0.00000 0.03885 0.03846 -3.04209 D6 0.26281 0.00595 0.00000 0.16030 0.15914 0.42194 D7 -1.03332 -0.00255 0.00000 -0.00092 -0.00126 -1.03459 D8 -0.04236 -0.00131 0.00000 -0.02885 -0.02870 -0.07106 D9 -2.98218 0.00442 0.00000 0.09259 0.09197 -2.89021 D10 2.00487 -0.00408 0.00000 -0.06862 -0.06842 1.93645 D11 3.06845 -0.00023 0.00000 -0.04095 -0.04058 3.02787 D12 -0.29176 -0.00586 0.00000 -0.15942 -0.15846 -0.45022 D13 1.00110 0.00219 0.00000 0.00063 0.00103 1.00214 D14 0.02912 0.00116 0.00000 0.02683 0.02658 0.05570 D15 2.95210 -0.00447 0.00000 -0.09163 -0.09130 2.86081 D16 -2.03822 0.00358 0.00000 0.06842 0.06820 -1.97003 D17 3.07492 0.00388 0.00000 0.02041 0.02075 3.09568 D18 -1.15279 -0.00319 0.00000 -0.01615 -0.01352 -1.16631 D19 0.97640 0.00031 0.00000 0.00395 0.00464 0.98104 D20 -1.00162 0.00317 0.00000 0.01653 0.01601 -0.98561 D21 1.05386 -0.00390 0.00000 -0.02003 -0.01827 1.03559 D22 -3.10014 -0.00040 0.00000 0.00007 -0.00010 -3.10025 D23 0.94428 0.00470 0.00000 0.05512 0.05169 0.99596 D24 2.99975 -0.00236 0.00000 0.01856 0.01741 3.01716 D25 -1.15425 0.00113 0.00000 0.03867 0.03558 -1.11867 D26 -0.71130 -0.00049 0.00000 -0.02290 -0.02350 -0.73480 D27 1.42041 0.00239 0.00000 -0.00014 -0.00307 1.41734 D28 -2.81883 -0.00384 0.00000 -0.04590 -0.04501 -2.86384 D29 -2.93950 0.00047 0.00000 -0.00865 -0.00870 -2.94820 D30 -0.80779 0.00335 0.00000 0.01411 0.01173 -0.79607 D31 1.23616 -0.00288 0.00000 -0.03165 -0.03022 1.20594 D32 1.39842 -0.00081 0.00000 -0.04479 -0.04229 1.35613 D33 -2.75306 0.00207 0.00000 -0.02203 -0.02186 -2.77492 D34 -0.70911 -0.00416 0.00000 -0.06779 -0.06381 -0.77292 D35 -0.14989 0.00060 0.00000 0.01386 0.01389 -0.13600 D36 -2.06726 0.00729 0.00000 0.09173 0.09342 -1.97384 D37 1.80521 -0.00585 0.00000 -0.06751 -0.06884 1.73638 D38 -2.07630 0.00793 0.00000 0.10309 0.10469 -1.97161 D39 2.28951 0.01462 0.00000 0.18097 0.18423 2.47374 D40 -0.12120 0.00148 0.00000 0.02173 0.02197 -0.09923 D41 1.82541 -0.00629 0.00000 -0.05451 -0.05627 1.76914 D42 -0.09197 0.00040 0.00000 0.02336 0.02326 -0.06870 D43 -2.50267 -0.01274 0.00000 -0.13588 -0.13900 -2.64167 Item Value Threshold Converged? Maximum Force 0.027575 0.000450 NO RMS Force 0.005071 0.000300 NO Maximum Displacement 0.160600 0.001800 NO RMS Displacement 0.053519 0.001200 NO Predicted change in Energy=-1.245545D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013364 0.046251 0.012958 2 6 0 0.033683 0.032921 1.426670 3 1 0 0.965020 -0.029079 -0.509642 4 1 0 1.000072 -0.064785 1.917910 5 6 0 -1.151714 -0.046178 -0.720002 6 1 0 -1.124854 -0.125192 -1.802415 7 1 0 -2.105720 0.247362 -0.300609 8 6 0 -1.109326 -0.056683 2.193789 9 1 0 -1.047768 -0.169656 3.271695 10 1 0 -2.065934 0.283273 1.816432 11 6 0 -1.939004 -2.103744 0.041369 12 1 0 -2.855527 -2.059093 -0.541322 13 1 0 -1.153765 -2.717573 -0.387645 14 6 0 -2.045484 -2.044249 1.413894 15 1 0 -1.396977 -2.650984 2.035538 16 1 0 -3.029995 -1.861015 1.838571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413922 0.000000 3 H 1.088317 2.149544 0.000000 4 H 2.148201 1.088472 2.428068 0.000000 5 C 1.379558 2.453492 2.127230 3.404278 0.000000 6 H 2.149538 3.434269 2.459283 4.284831 1.085626 7 H 2.151578 2.757992 3.090236 3.829518 1.082674 8 C 2.455006 1.379482 3.407670 2.127378 2.914119 9 H 3.433947 2.148183 4.285976 2.457108 3.994959 10 H 2.762641 2.150112 3.833388 3.087367 2.716217 11 C 2.904312 3.221163 3.611261 4.039422 2.330899 12 H 3.601422 4.073948 4.326493 4.989062 2.643243 13 H 3.026780 3.502426 3.425220 4.122122 2.691992 14 C 3.251411 2.939002 4.101712 3.667114 3.056898 15 H 3.654446 3.101750 4.351018 3.528188 3.799760 16 H 4.028965 3.625296 4.982995 4.412955 3.656210 6 7 8 9 10 6 H 0.000000 7 H 1.832026 0.000000 8 C 3.996822 2.703195 0.000000 9 H 5.074891 3.748936 1.085557 0.000000 10 H 3.761454 2.117719 1.083082 1.832920 0.000000 11 C 2.824367 2.381689 3.084110 3.869109 2.977384 12 H 2.885405 2.437189 3.813096 4.623534 3.416013 13 H 2.953447 3.115227 3.707576 4.460257 3.833418 14 C 3.856811 2.862627 2.331319 2.821517 2.362164 15 H 4.602561 3.789500 2.614992 2.794104 3.017512 16 H 4.460877 3.142551 2.659090 2.973846 2.351143 11 12 13 14 15 11 C 0.000000 12 H 1.086985 0.000000 13 H 1.085100 1.831177 0.000000 14 C 1.377935 2.116427 2.119923 0.000000 15 H 2.137751 3.019588 2.436269 1.084034 0.000000 16 H 2.116392 2.394487 3.034794 1.087744 1.824717 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324473 -0.715481 0.284567 2 6 0 1.325471 0.698078 0.316560 3 1 0 1.906908 -1.241228 1.038750 4 1 0 1.899213 1.185993 1.102391 5 6 0 0.476931 -1.445523 -0.522831 6 1 0 0.438322 -2.528407 -0.456075 7 1 0 0.055160 -1.021838 -1.425485 8 6 0 0.491931 1.468038 -0.467878 9 1 0 0.447200 2.545159 -0.340422 10 1 0 0.104413 1.095237 -1.408045 11 6 0 -1.579733 -0.692585 0.274857 12 1 0 -2.159300 -1.272370 -0.438927 13 1 0 -1.508816 -1.127067 1.266642 14 6 0 -1.609500 0.680535 0.163687 15 1 0 -1.626907 1.297127 1.055113 16 1 0 -2.133624 1.109019 -0.687714 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2957367 3.3673831 2.2067538 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6624275709 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913536. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.491591267 A.U. after 13 cycles Convg = 0.6824D-08 -V/T = 2.0060 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 0.000222079 0.002772191 -0.002825710 2 6 0.000560665 0.002108583 0.003172725 3 1 0.000040401 -0.000716811 0.000157947 4 1 0.000007264 -0.000794459 -0.000114855 5 6 -0.000183077 -0.002451642 0.001468813 6 1 0.000028184 -0.000346599 -0.000068836 7 1 0.000476495 0.002778563 -0.001453165 8 6 -0.000520478 -0.000253975 -0.002235987 9 1 -0.000234772 -0.000258786 0.000086201 10 1 0.000736579 0.002529187 0.001487245 11 6 -0.004621503 -0.015288317 -0.000379853 12 1 0.002730262 0.007132525 -0.004449699 13 1 0.002668000 0.005404061 -0.003923230 14 6 -0.007949300 -0.012460124 0.003858973 15 1 0.004273650 0.005498967 0.001881844 16 1 0.001765550 0.004346638 0.003337586 ------------------------------------------------------------------- Cartesian Forces: Max 0.015288317 RMS 0.004000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009656677 RMS 0.002056114 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03098 -0.00072 0.00513 0.00745 0.01006 Eigenvalues --- 0.01575 0.01838 0.01966 0.02148 0.02892 Eigenvalues --- 0.03087 0.03390 0.03591 0.03765 0.04227 Eigenvalues --- 0.04387 0.05134 0.05304 0.06107 0.06964 Eigenvalues --- 0.08065 0.08283 0.12058 0.12745 0.13001 Eigenvalues --- 0.13340 0.16496 0.17010 0.32033 0.32235 Eigenvalues --- 0.33478 0.33810 0.33872 0.34119 0.34200 Eigenvalues --- 0.36817 0.37354 0.38967 0.39168 0.58980 Eigenvalues --- 0.60409 0.82236 Eigenvectors required to have negative eigenvalues: R11 R8 D12 D39 A18 1 -0.58739 -0.50020 -0.22937 -0.19914 0.19857 D6 D15 D43 A12 D9 1 0.17851 -0.16839 0.14869 0.14744 0.12322 RFO step: Lambda0=9.850432870D-04 Lambda=-6.06422304D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.05250419 RMS(Int)= 0.00272259 Iteration 2 RMS(Cart)= 0.00259939 RMS(Int)= 0.00098936 Iteration 3 RMS(Cart)= 0.00000666 RMS(Int)= 0.00098934 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00098934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67192 0.00191 0.00000 -0.00637 -0.00614 2.66579 R2 2.05662 0.00001 0.00000 -0.00054 -0.00054 2.05608 R3 2.60699 -0.00012 0.00000 0.00587 0.00576 2.61274 R4 2.05691 0.00003 0.00000 -0.00023 -0.00023 2.05669 R5 2.60684 0.00000 0.00000 0.00522 0.00558 2.61242 R6 2.05154 0.00009 0.00000 -0.00011 -0.00011 2.05142 R7 2.04596 -0.00023 0.00000 0.00241 0.00241 2.04837 R8 4.40476 0.00212 0.00000 -0.21107 -0.21098 4.19378 R9 2.05141 0.00010 0.00000 0.00135 0.00135 2.05275 R10 2.04673 -0.00038 0.00000 -0.00112 -0.00112 2.04560 R11 4.40555 0.00336 0.00000 0.08770 0.08748 4.49303 R12 2.05410 0.00038 0.00000 -0.00178 -0.00178 2.05233 R13 2.05054 0.00042 0.00000 -0.00219 -0.00219 2.04836 R14 2.60392 0.00966 0.00000 0.01489 0.01463 2.61855 R15 2.04853 0.00056 0.00000 -0.00030 -0.00030 2.04823 R16 2.05554 0.00044 0.00000 0.00021 0.00021 2.05575 A1 2.05658 -0.00022 0.00000 0.00705 0.00719 2.06377 A2 2.14448 0.00003 0.00000 -0.01735 -0.01832 2.12616 A3 2.06999 0.00007 0.00000 0.00382 0.00376 2.07375 A4 2.05426 -0.00030 0.00000 0.00138 0.00142 2.05568 A5 2.14685 0.00032 0.00000 -0.00273 -0.00293 2.14392 A6 2.07013 -0.00013 0.00000 -0.00083 -0.00072 2.06941 A7 2.11030 -0.00019 0.00000 -0.00049 -0.00108 2.10922 A8 2.11787 0.00011 0.00000 -0.03018 -0.03619 2.08168 A9 1.74249 0.00072 0.00000 0.02529 0.02590 1.76839 A10 2.01281 -0.00043 0.00000 0.00046 0.00136 2.01416 A11 1.84397 -0.00103 0.00000 -0.05764 -0.05775 1.78621 A12 1.38491 0.00203 0.00000 0.13114 0.13302 1.51792 A13 2.10825 -0.00041 0.00000 -0.00650 -0.00651 2.10174 A14 2.11494 0.00040 0.00000 0.02698 0.02648 2.14142 A15 1.77427 0.00080 0.00000 -0.01414 -0.01343 1.76084 A16 2.01385 -0.00049 0.00000 -0.01249 -0.01239 2.00147 A17 1.84026 -0.00106 0.00000 0.01695 0.01669 1.85696 A18 1.36574 0.00194 0.00000 -0.02440 -0.02414 1.34161 A19 1.64430 -0.00404 0.00000 -0.05536 -0.05582 1.58848 A20 1.69692 -0.00380 0.00000 -0.05398 -0.05416 1.64276 A21 1.88951 -0.00035 0.00000 0.04467 0.04477 1.93428 A22 2.00586 -0.00129 0.00000 -0.00690 -0.00969 1.99617 A23 2.05672 0.00326 0.00000 0.01839 0.01912 2.07585 A24 2.06481 0.00250 0.00000 0.02230 0.02224 2.08704 A25 1.91665 -0.00175 0.00000 -0.04890 -0.04948 1.86717 A26 1.61592 -0.00231 0.00000 0.02102 0.02057 1.63649 A27 1.66014 -0.00254 0.00000 0.01354 0.01366 1.67380 A28 2.09533 0.00138 0.00000 -0.01116 -0.01122 2.08411 A29 2.05568 0.00279 0.00000 0.00190 0.00207 2.05775 A30 1.99528 -0.00074 0.00000 0.02046 0.02020 2.01548 D1 -0.01324 -0.00001 0.00000 0.04046 0.04018 0.02694 D2 -2.98685 0.00074 0.00000 0.05571 0.05513 -2.93172 D3 2.95903 -0.00079 0.00000 -0.00390 -0.00403 2.95500 D4 -0.01458 -0.00004 0.00000 0.01135 0.01091 -0.00366 D5 -3.04209 0.00024 0.00000 0.02009 0.01999 -3.02210 D6 0.42194 0.00222 0.00000 0.13217 0.13078 0.55272 D7 -1.03459 -0.00060 0.00000 -0.03383 -0.03394 -1.06853 D8 -0.07106 -0.00057 0.00000 -0.02431 -0.02417 -0.09522 D9 -2.89021 0.00141 0.00000 0.08777 0.08662 -2.80359 D10 1.93645 -0.00141 0.00000 -0.07824 -0.07810 1.85835 D11 3.02787 -0.00025 0.00000 -0.01652 -0.01624 3.01162 D12 -0.45022 -0.00211 0.00000 0.00937 0.00966 -0.44056 D13 1.00214 0.00070 0.00000 -0.02395 -0.02393 0.97821 D14 0.05570 0.00052 0.00000 -0.00133 -0.00138 0.05432 D15 2.86081 -0.00134 0.00000 0.02456 0.02452 2.88533 D16 -1.97003 0.00147 0.00000 -0.00876 -0.00906 -1.97909 D17 3.09568 0.00151 0.00000 0.02320 0.02339 3.11907 D18 -1.16631 -0.00106 0.00000 -0.00132 0.00102 -1.16530 D19 0.98104 -0.00021 0.00000 0.01419 0.01512 0.99617 D20 -0.98561 0.00121 0.00000 0.01045 0.00997 -0.97565 D21 1.03559 -0.00136 0.00000 -0.01407 -0.01241 1.02317 D22 -3.10025 -0.00051 0.00000 0.00144 0.00170 -3.09855 D23 0.99596 0.00131 0.00000 0.04505 0.04165 1.03761 D24 3.01716 -0.00127 0.00000 0.02054 0.01927 3.03643 D25 -1.11867 -0.00042 0.00000 0.03604 0.03338 -1.08529 D26 -0.73480 -0.00011 0.00000 -0.01373 -0.01343 -0.74823 D27 1.41734 -0.00016 0.00000 -0.03056 -0.03068 1.38666 D28 -2.86384 -0.00141 0.00000 -0.00619 -0.00606 -2.86990 D29 -2.94820 0.00045 0.00000 -0.00715 -0.00696 -2.95516 D30 -0.79607 0.00040 0.00000 -0.02398 -0.02420 -0.82027 D31 1.20594 -0.00086 0.00000 0.00039 0.00041 1.20635 D32 1.35613 0.00044 0.00000 0.01284 0.01323 1.36936 D33 -2.77492 0.00039 0.00000 -0.00399 -0.00401 -2.77894 D34 -0.77292 -0.00087 0.00000 0.02038 0.02060 -0.75231 D35 -0.13600 0.00030 0.00000 0.00864 0.00841 -0.12759 D36 -1.97384 0.00373 0.00000 0.02199 0.02181 -1.95203 D37 1.73638 -0.00254 0.00000 -0.00582 -0.00590 1.73047 D38 -1.97161 0.00391 0.00000 0.03940 0.03917 -1.93244 D39 2.47374 0.00734 0.00000 0.05275 0.05257 2.52631 D40 -0.09923 0.00108 0.00000 0.02494 0.02486 -0.07437 D41 1.76914 -0.00337 0.00000 -0.01661 -0.01667 1.75247 D42 -0.06870 0.00005 0.00000 -0.00325 -0.00326 -0.07197 D43 -2.64167 -0.00621 0.00000 -0.03107 -0.03098 -2.67265 Item Value Threshold Converged? Maximum Force 0.009657 0.000450 NO RMS Force 0.002056 0.000300 NO Maximum Displacement 0.216864 0.001800 NO RMS Displacement 0.053452 0.001200 NO Predicted change in Energy=-1.981256D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005043 0.015443 0.016156 2 6 0 0.030678 0.049820 1.426178 3 1 0 0.946386 -0.118096 -0.512849 4 1 0 0.997900 -0.033598 1.918146 5 6 0 -1.178343 -0.104285 -0.688725 6 1 0 -1.173453 -0.239952 -1.765770 7 1 0 -2.085473 0.324053 -0.278123 8 6 0 -1.112983 -0.028484 2.198859 9 1 0 -1.041866 -0.119694 3.278956 10 1 0 -2.086937 0.271401 1.833810 11 6 0 -1.918792 -2.067801 0.033368 12 1 0 -2.812250 -1.977181 -0.577382 13 1 0 -1.115441 -2.629138 -0.429732 14 6 0 -2.047069 -2.068849 1.413092 15 1 0 -1.383553 -2.684957 2.008864 16 1 0 -3.037775 -1.907108 1.832344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410674 0.000000 3 H 1.088029 2.150940 0.000000 4 H 2.146098 1.088352 2.433008 0.000000 5 C 1.382604 2.440962 2.132041 3.396588 0.000000 6 H 2.151590 3.423803 2.465437 4.281191 1.085567 7 H 2.133564 2.730923 3.072908 3.802460 1.083952 8 C 2.452775 1.382436 3.406228 2.129473 2.889319 9 H 3.429306 2.147527 4.281464 2.453541 3.970057 10 H 2.783121 2.167846 3.854811 3.101026 2.707373 11 C 2.835726 3.197604 3.508411 4.024607 2.219252 12 H 3.501425 4.025571 4.193770 4.952012 2.487929 13 H 2.906563 3.454679 3.250134 4.088468 2.538881 14 C 3.241429 2.967483 4.058997 3.697182 3.005300 15 H 3.631975 3.133460 4.286773 3.565003 3.738845 16 H 4.031561 3.661959 4.957221 4.450177 3.614339 6 7 8 9 10 6 H 0.000000 7 H 1.833842 0.000000 8 C 3.970726 2.684299 0.000000 9 H 5.047874 3.733475 1.086271 0.000000 10 H 3.748722 2.112590 1.082488 1.825808 0.000000 11 C 2.670854 2.417804 3.081801 3.885610 2.956642 12 H 2.667563 2.431757 3.793738 4.632047 3.375803 13 H 2.737987 3.112119 3.697689 4.478514 3.805332 14 C 3.770044 2.930471 2.377611 2.879424 2.378100 15 H 4.502228 3.844105 2.676967 2.882786 3.043919 16 H 4.381955 3.215436 2.714477 3.044862 2.376972 11 12 13 14 15 11 C 0.000000 12 H 1.086045 0.000000 13 H 1.083943 1.823735 0.000000 14 C 1.385675 2.134453 2.139592 0.000000 15 H 2.137744 3.038222 2.453926 1.083876 0.000000 16 H 2.124680 2.421270 3.055108 1.087857 1.836481 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237896 -0.823918 0.284473 2 6 0 1.392597 0.577997 0.310988 3 1 0 1.725570 -1.410531 1.060273 4 1 0 2.015847 1.004856 1.094481 5 6 0 0.303016 -1.438928 -0.527534 6 1 0 0.120212 -2.506615 -0.456238 7 1 0 0.046958 -0.985796 -1.478354 8 6 0 0.632415 1.430921 -0.467325 9 1 0 0.698298 2.506459 -0.329989 10 1 0 0.174976 1.121391 -1.398303 11 6 0 -1.587237 -0.580594 0.256868 12 1 0 -2.165347 -1.131271 -0.479364 13 1 0 -1.503089 -1.072927 1.218876 14 6 0 -1.563938 0.803386 0.192425 15 1 0 -1.529489 1.378463 1.110513 16 1 0 -2.072431 1.282793 -0.641264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3265144 3.4159472 2.2385659 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4459541413 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913244. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.492543320 A.U. after 14 cycles Convg = 0.5085D-08 -V/T = 2.0061 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 0.003216076 0.001331390 -0.000652493 2 6 -0.000326953 0.001974459 0.001667399 3 1 0.000499726 -0.000369012 0.000486966 4 1 -0.000168090 -0.000260110 0.000252755 5 6 -0.001577843 -0.000112229 0.000683013 6 1 0.000043381 0.000897477 -0.000315487 7 1 -0.001649082 -0.000510055 -0.002069228 8 6 -0.000827952 -0.004245623 0.000806421 9 1 0.000099225 -0.000068245 -0.000052985 10 1 0.001533386 0.003241624 -0.000374753 11 6 -0.003003728 -0.006155223 -0.002788691 12 1 0.000330417 0.003071140 -0.001763138 13 1 0.001466896 0.001402832 -0.000949124 14 6 -0.004757812 -0.008863827 -0.001655574 15 1 0.002726067 0.005177732 0.003087287 16 1 0.002396287 0.003487670 0.003637633 ------------------------------------------------------------------- Cartesian Forces: Max 0.008863827 RMS 0.002561073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005835879 RMS 0.001476616 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03204 -0.00018 0.00503 0.01001 0.01573 Eigenvalues --- 0.01822 0.01847 0.02120 0.02474 0.02878 Eigenvalues --- 0.03076 0.03228 0.03700 0.04141 0.04254 Eigenvalues --- 0.04376 0.05165 0.05301 0.06064 0.06957 Eigenvalues --- 0.08027 0.08351 0.11998 0.12539 0.12954 Eigenvalues --- 0.13236 0.16378 0.16979 0.32024 0.32234 Eigenvalues --- 0.33468 0.33781 0.33874 0.34120 0.34192 Eigenvalues --- 0.36822 0.37360 0.38968 0.39169 0.58998 Eigenvalues --- 0.60655 0.82199 Eigenvectors required to have negative eigenvalues: R11 R8 D12 D6 D39 1 -0.56234 -0.53056 -0.22207 0.19440 -0.18815 A18 A12 D15 D43 D9 1 0.18414 0.16900 -0.16339 0.14658 0.13152 RFO step: Lambda0=1.687513749D-04 Lambda=-3.59788958D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.04487255 RMS(Int)= 0.00237843 Iteration 2 RMS(Cart)= 0.00198284 RMS(Int)= 0.00128490 Iteration 3 RMS(Cart)= 0.00000467 RMS(Int)= 0.00128489 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00128489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66579 0.00149 0.00000 -0.00214 -0.00134 2.66445 R2 2.05608 0.00024 0.00000 0.00058 0.00058 2.05665 R3 2.61274 0.00417 0.00000 0.00201 0.00254 2.61528 R4 2.05669 -0.00002 0.00000 -0.00044 -0.00044 2.05624 R5 2.61242 -0.00079 0.00000 0.00503 0.00536 2.61778 R6 2.05142 0.00020 0.00000 0.00102 0.00102 2.05244 R7 2.04837 0.00040 0.00000 -0.00026 -0.00026 2.04812 R8 4.19378 0.00212 0.00000 0.13160 0.13129 4.32507 R9 2.05275 -0.00004 0.00000 -0.00105 -0.00105 2.05171 R10 2.04560 -0.00036 0.00000 0.00175 0.00175 2.04736 R11 4.49303 0.00024 0.00000 -0.16367 -0.16390 4.32913 R12 2.05233 0.00098 0.00000 -0.00042 -0.00042 2.05191 R13 2.04836 0.00077 0.00000 -0.00110 -0.00110 2.04726 R14 2.61855 0.00584 0.00000 -0.00109 -0.00188 2.61667 R15 2.04823 0.00042 0.00000 0.00119 0.00119 2.04941 R16 2.05575 -0.00026 0.00000 -0.00003 -0.00003 2.05572 A1 2.06377 -0.00058 0.00000 -0.00508 -0.00494 2.05884 A2 2.12616 0.00004 0.00000 0.01133 0.01121 2.13736 A3 2.07375 0.00044 0.00000 -0.00490 -0.00487 2.06888 A4 2.05568 0.00001 0.00000 0.00063 0.00069 2.05637 A5 2.14392 0.00026 0.00000 -0.00681 -0.00735 2.13656 A6 2.06941 -0.00031 0.00000 0.00026 0.00020 2.06962 A7 2.10922 -0.00043 0.00000 -0.00131 -0.00130 2.10793 A8 2.08168 0.00120 0.00000 0.04220 0.03855 2.12023 A9 1.76839 0.00044 0.00000 -0.03105 -0.02987 1.73851 A10 2.01416 -0.00089 0.00000 -0.01199 -0.01131 2.00285 A11 1.78621 0.00031 0.00000 0.04940 0.04889 1.83510 A12 1.51792 -0.00042 0.00000 -0.08889 -0.08710 1.43083 A13 2.10174 -0.00007 0.00000 -0.00168 -0.00234 2.09940 A14 2.14142 -0.00081 0.00000 -0.03778 -0.04510 2.09632 A15 1.76084 0.00057 0.00000 0.03892 0.04078 1.80162 A16 2.00147 0.00031 0.00000 0.00597 0.00617 2.00764 A17 1.85696 -0.00040 0.00000 -0.04954 -0.04990 1.80706 A18 1.34161 0.00172 0.00000 0.12083 0.12307 1.46468 A19 1.58848 -0.00108 0.00000 -0.04240 -0.04171 1.54677 A20 1.64276 0.00010 0.00000 -0.06613 -0.06539 1.57736 A21 1.93428 -0.00213 0.00000 0.01326 0.01264 1.94693 A22 1.99617 -0.00046 0.00000 -0.02955 -0.03276 1.96341 A23 2.07585 0.00190 0.00000 0.03658 0.03628 2.11213 A24 2.08704 0.00015 0.00000 0.03700 0.03582 2.12287 A25 1.86717 0.00136 0.00000 -0.00384 -0.00504 1.86213 A26 1.63649 -0.00402 0.00000 0.01841 0.01906 1.65555 A27 1.67380 -0.00296 0.00000 0.01163 0.01189 1.68569 A28 2.08411 0.00176 0.00000 -0.01605 -0.01654 2.06757 A29 2.05775 0.00209 0.00000 -0.01848 -0.01782 2.03992 A30 2.01548 -0.00113 0.00000 0.02293 0.02250 2.03798 D1 0.02694 -0.00065 0.00000 -0.04813 -0.04812 -0.02117 D2 -2.93172 -0.00035 0.00000 -0.01038 -0.01089 -2.94261 D3 2.95500 -0.00112 0.00000 -0.04155 -0.04107 2.91393 D4 -0.00366 -0.00082 0.00000 -0.00380 -0.00384 -0.00750 D5 -3.02210 -0.00031 0.00000 0.01885 0.01838 -3.00373 D6 0.55272 0.00022 0.00000 -0.05443 -0.05555 0.49717 D7 -1.06853 0.00020 0.00000 0.05756 0.05719 -1.01134 D8 -0.09522 -0.00090 0.00000 0.02546 0.02547 -0.06975 D9 -2.80359 -0.00037 0.00000 -0.04782 -0.04846 -2.85204 D10 1.85835 -0.00040 0.00000 0.06417 0.06429 1.92264 D11 3.01162 -0.00001 0.00000 0.00334 0.00365 3.01528 D12 -0.44056 -0.00223 0.00000 -0.12690 -0.12500 -0.56556 D13 0.97821 0.00010 0.00000 0.03764 0.03754 1.01575 D14 0.05432 0.00026 0.00000 0.04135 0.04111 0.09544 D15 2.88533 -0.00195 0.00000 -0.08890 -0.08754 2.79779 D16 -1.97909 0.00037 0.00000 0.07564 0.07500 -1.90409 D17 3.11907 0.00057 0.00000 -0.00528 -0.00537 3.11370 D18 -1.16530 0.00002 0.00000 -0.04211 -0.04082 -1.20611 D19 0.99617 -0.00049 0.00000 -0.02950 -0.02926 0.96691 D20 -0.97565 0.00040 0.00000 0.00034 -0.00008 -0.97572 D21 1.02317 -0.00016 0.00000 -0.03649 -0.03553 0.98765 D22 -3.09855 -0.00066 0.00000 -0.02388 -0.02397 -3.12252 D23 1.03761 -0.00060 0.00000 -0.02901 -0.03107 1.00655 D24 3.03643 -0.00115 0.00000 -0.06584 -0.06652 2.96992 D25 -1.08529 -0.00165 0.00000 -0.05323 -0.05496 -1.14025 D26 -0.74823 0.00029 0.00000 -0.01271 -0.01360 -0.76183 D27 1.38666 0.00095 0.00000 -0.02367 -0.02518 1.36148 D28 -2.86990 -0.00116 0.00000 0.00371 0.00241 -2.86750 D29 -2.95516 0.00027 0.00000 -0.00796 -0.00785 -2.96301 D30 -0.82027 0.00092 0.00000 -0.01891 -0.01943 -0.83970 D31 1.20635 -0.00118 0.00000 0.00847 0.00815 1.21451 D32 1.36936 -0.00049 0.00000 -0.04765 -0.04461 1.32475 D33 -2.77894 0.00016 0.00000 -0.05861 -0.05619 -2.83513 D34 -0.75231 -0.00194 0.00000 -0.03123 -0.02861 -0.78092 D35 -0.12759 -0.00060 0.00000 0.00916 0.00953 -0.11807 D36 -1.95203 0.00265 0.00000 -0.00367 -0.00306 -1.95509 D37 1.73047 -0.00237 0.00000 0.01219 0.01249 1.74296 D38 -1.93244 0.00116 0.00000 0.03456 0.03476 -1.89768 D39 2.52631 0.00442 0.00000 0.02173 0.02217 2.54848 D40 -0.07437 -0.00060 0.00000 0.03759 0.03772 -0.03666 D41 1.75247 -0.00191 0.00000 -0.04502 -0.04545 1.70702 D42 -0.07197 0.00134 0.00000 -0.05785 -0.05804 -0.13001 D43 -2.67265 -0.00368 0.00000 -0.04199 -0.04249 -2.71514 Item Value Threshold Converged? Maximum Force 0.005836 0.000450 NO RMS Force 0.001477 0.000300 NO Maximum Displacement 0.147917 0.001800 NO RMS Displacement 0.044760 0.001200 NO Predicted change in Energy=-1.308761D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005323 0.035813 0.007856 2 6 0 0.021068 0.030114 1.417720 3 1 0 0.955249 -0.065612 -0.513513 4 1 0 0.981013 -0.095774 1.914366 5 6 0 -1.164933 -0.076156 -0.722398 6 1 0 -1.137272 -0.196740 -1.801435 7 1 0 -2.113148 0.271041 -0.328695 8 6 0 -1.135138 -0.079295 2.172834 9 1 0 -1.076174 -0.197968 3.250432 10 1 0 -2.064302 0.342039 1.808255 11 6 0 -1.928163 -2.077712 0.083539 12 1 0 -2.803844 -1.968729 -0.549170 13 1 0 -1.118058 -2.595711 -0.415537 14 6 0 -2.038644 -2.061452 1.463710 15 1 0 -1.364482 -2.682293 2.043546 16 1 0 -3.032426 -1.899989 1.875682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409964 0.000000 3 H 1.088335 2.147445 0.000000 4 H 2.145709 1.088117 2.428204 0.000000 5 C 1.383947 2.449082 2.130474 3.399706 0.000000 6 H 2.152472 3.428728 2.460606 4.278376 1.086105 7 H 2.157896 2.768192 3.092338 3.839233 1.083817 8 C 2.449700 1.385272 3.403875 2.131941 2.895387 9 H 3.426163 2.148207 4.279192 2.455104 3.975689 10 H 2.760173 2.144430 3.830727 3.078455 2.718079 11 C 2.865498 3.165829 3.566382 3.967784 2.288728 12 H 3.495695 3.980472 4.213538 4.888979 2.509555 13 H 2.892432 3.399029 3.272553 4.010515 2.538605 14 C 3.270448 2.935843 4.105628 3.631158 3.079584 15 H 3.661762 3.109431 4.332058 3.494012 3.805551 16 H 4.057588 3.641271 4.997474 4.400498 3.682922 6 7 8 9 10 6 H 0.000000 7 H 1.827598 0.000000 8 C 3.976004 2.708668 0.000000 9 H 5.052237 3.755720 1.085716 0.000000 10 H 3.765571 2.138686 1.083414 1.829721 0.000000 11 C 2.777893 2.391818 2.997951 3.780018 2.974621 12 H 2.735977 2.354197 3.709966 4.534029 3.382902 13 H 2.770585 3.035789 3.610028 4.380668 3.804077 14 C 3.866625 2.942582 2.290879 2.755231 2.428196 15 H 4.584046 3.861374 2.616279 2.776971 3.113149 16 H 4.473685 3.227650 2.646305 2.934917 2.443052 11 12 13 14 15 11 C 0.000000 12 H 1.085824 0.000000 13 H 1.083361 1.803563 0.000000 14 C 1.384681 2.155415 2.159741 0.000000 15 H 2.127177 3.050100 2.472915 1.084504 0.000000 16 H 2.112524 2.436572 3.065700 1.087839 1.849923 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.390956 -0.577178 0.284327 2 6 0 1.240696 0.824632 0.303006 3 1 0 2.008163 -1.034575 1.055246 4 1 0 1.733519 1.377630 1.100074 5 6 0 0.608564 -1.397606 -0.509442 6 1 0 0.658065 -2.478054 -0.410423 7 1 0 0.187656 -1.046361 -1.444387 8 6 0 0.304608 1.481619 -0.478714 9 1 0 0.136901 2.546901 -0.352906 10 1 0 0.035216 1.086876 -1.451026 11 6 0 -1.464198 -0.820047 0.270534 12 1 0 -1.898120 -1.503541 -0.453041 13 1 0 -1.249535 -1.300395 1.217560 14 6 0 -1.679236 0.544892 0.180857 15 1 0 -1.750852 1.118249 1.098615 16 1 0 -2.269354 0.895404 -0.663120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3194825 3.4320783 2.2412127 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4985086658 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913529. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.492615800 A.U. after 16 cycles Convg = 0.2660D-08 -V/T = 2.0061 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 0.000144116 0.001945658 -0.001060131 2 6 0.001121676 -0.000711312 0.002277670 3 1 0.000166695 -0.000164727 0.000107676 4 1 0.000351076 -0.000122274 -0.000122349 5 6 -0.001209168 -0.001096647 0.002357439 6 1 0.000404524 0.000051232 -0.000101080 7 1 0.001013827 0.002164311 -0.000478184 8 6 -0.000039056 0.000674435 0.000373244 9 1 -0.000245055 0.000249065 0.000293239 10 1 -0.001276398 -0.000788284 0.000730505 11 6 -0.002151196 -0.006800901 -0.011612135 12 1 -0.001905242 0.002706010 0.001414827 13 1 0.002299472 -0.000927264 0.002544417 14 6 -0.002869037 -0.004719175 -0.006106143 15 1 0.001179820 0.005288147 0.004107679 16 1 0.003013945 0.002251726 0.005273326 ------------------------------------------------------------------- Cartesian Forces: Max 0.011612135 RMS 0.002877010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005601481 RMS 0.001654860 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03368 0.00245 0.00811 0.01054 0.01582 Eigenvalues --- 0.01808 0.01947 0.02120 0.02798 0.02874 Eigenvalues --- 0.03065 0.03650 0.03783 0.04103 0.04297 Eigenvalues --- 0.05049 0.05287 0.05485 0.06111 0.07096 Eigenvalues --- 0.08019 0.08313 0.12017 0.12525 0.12930 Eigenvalues --- 0.13245 0.16376 0.17002 0.32022 0.32235 Eigenvalues --- 0.33463 0.33776 0.33883 0.34126 0.34192 Eigenvalues --- 0.36822 0.37371 0.38968 0.39169 0.58965 Eigenvalues --- 0.60697 0.82179 Eigenvectors required to have negative eigenvalues: R11 R8 D12 D6 A18 1 -0.57254 -0.51474 -0.22578 0.21361 0.19509 A12 D39 D15 D9 D43 1 0.17600 -0.15997 -0.15643 0.14722 0.13293 RFO step: Lambda0=1.142440626D-05 Lambda=-5.01127859D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05560164 RMS(Int)= 0.00360796 Iteration 2 RMS(Cart)= 0.00310469 RMS(Int)= 0.00223367 Iteration 3 RMS(Cart)= 0.00000608 RMS(Int)= 0.00223366 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00223366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66445 0.00117 0.00000 0.01134 0.01057 2.67502 R2 2.05665 0.00011 0.00000 0.00060 0.00060 2.05726 R3 2.61528 0.00098 0.00000 -0.00132 -0.00179 2.61349 R4 2.05624 0.00027 0.00000 0.00107 0.00107 2.05731 R5 2.61778 0.00017 0.00000 0.00399 0.00363 2.62142 R6 2.05244 0.00011 0.00000 0.00043 0.00043 2.05287 R7 2.04812 -0.00037 0.00000 -0.00080 -0.00080 2.04732 R8 4.32507 0.00248 0.00000 0.05007 0.05025 4.37532 R9 2.05171 0.00025 0.00000 0.00215 0.00215 2.05386 R10 2.04736 0.00054 0.00000 0.00152 0.00152 2.04887 R11 4.32913 -0.00040 0.00000 -0.03197 -0.03164 4.29750 R12 2.05191 0.00098 0.00000 0.00074 0.00074 2.05265 R13 2.04726 0.00099 0.00000 0.00058 0.00058 2.04783 R14 2.61667 0.00560 0.00000 -0.00809 -0.00732 2.60935 R15 2.04941 -0.00010 0.00000 -0.00254 -0.00254 2.04687 R16 2.05572 -0.00042 0.00000 -0.00403 -0.00403 2.05169 A1 2.05884 -0.00028 0.00000 -0.00517 -0.00576 2.05307 A2 2.13736 0.00038 0.00000 -0.00171 -0.00141 2.13596 A3 2.06888 -0.00011 0.00000 0.00072 0.00032 2.06919 A4 2.05637 -0.00002 0.00000 -0.00783 -0.00850 2.04787 A5 2.13656 -0.00063 0.00000 0.00276 0.00319 2.13975 A6 2.06962 0.00065 0.00000 -0.00197 -0.00246 2.06716 A7 2.10793 -0.00025 0.00000 -0.00344 -0.00430 2.10363 A8 2.12023 -0.00053 0.00000 -0.02061 -0.02184 2.09839 A9 1.73851 0.00171 0.00000 0.04420 0.04387 1.78238 A10 2.00285 0.00012 0.00000 0.00225 0.00205 2.00491 A11 1.83510 -0.00138 0.00000 -0.02253 -0.02144 1.81366 A12 1.43083 0.00154 0.00000 0.03863 0.03878 1.46960 A13 2.09940 -0.00040 0.00000 -0.00607 -0.00670 2.09270 A14 2.09632 0.00114 0.00000 0.01275 0.01348 2.10979 A15 1.80162 -0.00030 0.00000 -0.01007 -0.01052 1.79110 A16 2.00764 -0.00047 0.00000 -0.01277 -0.01285 1.99479 A17 1.80706 0.00063 0.00000 0.00216 0.00299 1.81005 A18 1.46468 -0.00089 0.00000 0.02521 0.02464 1.48932 A19 1.54677 0.00218 0.00000 0.02081 0.02025 1.56702 A20 1.57736 0.00279 0.00000 0.01490 0.01322 1.59058 A21 1.94693 -0.00530 0.00000 -0.06520 -0.06607 1.88086 A22 1.96341 0.00191 0.00000 0.05630 0.05604 2.01945 A23 2.11213 -0.00008 0.00000 -0.00847 -0.00921 2.10291 A24 2.12287 -0.00127 0.00000 -0.02720 -0.02722 2.09565 A25 1.86213 0.00401 0.00000 0.07478 0.07464 1.93676 A26 1.65555 -0.00455 0.00000 -0.11684 -0.11711 1.53844 A27 1.68569 -0.00460 0.00000 -0.12982 -0.12987 1.55582 A28 2.06757 0.00189 0.00000 0.05608 0.05626 2.12384 A29 2.03992 0.00269 0.00000 0.06589 0.06498 2.10490 A30 2.03798 -0.00206 0.00000 -0.03427 -0.04990 1.98808 D1 -0.02117 -0.00028 0.00000 -0.00400 -0.00398 -0.02515 D2 -2.94261 -0.00035 0.00000 0.03334 0.03398 -2.90863 D3 2.91393 -0.00037 0.00000 -0.03870 -0.03933 2.87460 D4 -0.00750 -0.00043 0.00000 -0.00137 -0.00138 -0.00888 D5 -3.00373 -0.00072 0.00000 0.00888 0.00995 -2.99378 D6 0.49717 0.00146 0.00000 0.08091 0.08112 0.57829 D7 -1.01134 -0.00131 0.00000 0.01139 0.01326 -0.99808 D8 -0.06975 -0.00083 0.00000 -0.02668 -0.02641 -0.09616 D9 -2.85204 0.00136 0.00000 0.04535 0.04476 -2.80728 D10 1.92264 -0.00142 0.00000 -0.02417 -0.02310 1.89954 D11 3.01528 -0.00023 0.00000 -0.02626 -0.02715 2.98812 D12 -0.56556 0.00036 0.00000 -0.04525 -0.04594 -0.61150 D13 1.01575 -0.00059 0.00000 -0.01827 -0.01970 0.99605 D14 0.09544 -0.00021 0.00000 0.01204 0.01191 0.10735 D15 2.79779 0.00038 0.00000 -0.00695 -0.00688 2.79091 D16 -1.90409 -0.00057 0.00000 0.02003 0.01937 -1.88472 D17 3.11370 -0.00098 0.00000 -0.09615 -0.09514 3.01857 D18 -1.20611 0.00085 0.00000 -0.04024 -0.03904 -1.24515 D19 0.96691 -0.00068 0.00000 -0.08147 -0.07958 0.88733 D20 -0.97572 -0.00104 0.00000 -0.08895 -0.08891 -1.06464 D21 0.98765 0.00079 0.00000 -0.03304 -0.03282 0.95483 D22 -3.12252 -0.00074 0.00000 -0.07427 -0.07335 3.08732 D23 1.00655 -0.00051 0.00000 -0.07678 -0.07750 0.92904 D24 2.96992 0.00132 0.00000 -0.02088 -0.02141 2.94851 D25 -1.14025 -0.00021 0.00000 -0.06210 -0.06194 -1.20219 D26 -0.76183 -0.00026 0.00000 -0.04751 -0.04888 -0.81070 D27 1.36148 0.00109 0.00000 -0.01282 -0.01852 1.34296 D28 -2.86750 -0.00252 0.00000 -0.08849 -0.08384 -2.95134 D29 -2.96301 0.00004 0.00000 -0.03694 -0.03781 -3.00082 D30 -0.83970 0.00139 0.00000 -0.00224 -0.00746 -0.84716 D31 1.21451 -0.00223 0.00000 -0.07792 -0.07278 1.14173 D32 1.32475 0.00072 0.00000 -0.02924 -0.03011 1.29464 D33 -2.83513 0.00207 0.00000 0.00546 0.00024 -2.83488 D34 -0.78092 -0.00155 0.00000 -0.07022 -0.06507 -0.84599 D35 -0.11807 0.00043 0.00000 0.07683 0.07647 -0.04160 D36 -1.95509 0.00256 0.00000 0.14628 0.14557 -1.80952 D37 1.74296 -0.00142 0.00000 -0.00385 -0.00420 1.73876 D38 -1.89768 0.00138 0.00000 0.10018 0.10020 -1.79748 D39 2.54848 0.00351 0.00000 0.16962 0.16930 2.71778 D40 -0.03666 -0.00047 0.00000 0.01950 0.01953 -0.01712 D41 1.70702 -0.00056 0.00000 0.03263 0.03326 1.74028 D42 -0.13001 0.00157 0.00000 0.10208 0.10236 -0.02764 D43 -2.71514 -0.00241 0.00000 -0.04805 -0.04740 -2.76255 Item Value Threshold Converged? Maximum Force 0.005601 0.000450 NO RMS Force 0.001655 0.000300 NO Maximum Displacement 0.202478 0.001800 NO RMS Displacement 0.055877 0.001200 NO Predicted change in Energy=-3.060395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007545 0.046562 0.020196 2 6 0 0.001130 0.041835 1.435731 3 1 0 0.967628 -0.065067 -0.480751 4 1 0 0.956122 -0.097573 1.939498 5 6 0 -1.148054 -0.095519 -0.726194 6 1 0 -1.096694 -0.225004 -1.803560 7 1 0 -2.086709 0.301995 -0.359245 8 6 0 -1.163160 -0.094997 2.177359 9 1 0 -1.106629 -0.236473 3.253482 10 1 0 -2.096481 0.335725 1.832518 11 6 0 -1.975464 -2.118078 0.038887 12 1 0 -2.881445 -1.961551 -0.539530 13 1 0 -1.182874 -2.657811 -0.465912 14 6 0 -2.007156 -2.065594 1.418334 15 1 0 -1.267908 -2.575146 2.024224 16 1 0 -2.933780 -1.851730 1.942156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415557 0.000000 3 H 1.088655 2.149057 0.000000 4 H 2.145762 1.088681 2.420494 0.000000 5 C 1.383001 2.452225 2.130089 3.396097 0.000000 6 H 2.149227 3.430659 2.456996 4.270922 1.086334 7 H 2.143623 2.765627 3.078713 3.834410 1.083394 8 C 2.458443 1.387194 3.406861 2.132590 2.903592 9 H 3.431563 2.146813 4.275092 2.449650 3.982386 10 H 2.791962 2.154944 3.860131 3.085057 2.762697 11 C 2.935700 3.243966 3.625833 4.035958 2.315318 12 H 3.562593 4.027958 4.291325 4.934259 2.553735 13 H 2.994500 3.508020 3.368561 4.112921 2.575713 14 C 3.236512 2.911147 4.056843 3.595238 3.036157 15 H 3.537833 2.967385 4.192019 3.330444 3.705093 16 H 3.993599 3.529270 4.927842 4.267131 3.659670 6 7 8 9 10 6 H 0.000000 7 H 1.828634 0.000000 8 C 3.983595 2.728536 0.000000 9 H 5.057064 3.781838 1.086854 0.000000 10 H 3.812487 2.192045 1.084216 1.823830 0.000000 11 C 2.783985 2.455125 3.053810 3.824778 3.041859 12 H 2.792616 2.405774 3.717258 4.529106 3.394151 13 H 2.777639 3.096571 3.681751 4.438759 3.883133 14 C 3.820643 2.961688 2.274138 2.743064 2.438414 15 H 4.494931 3.824827 2.487080 2.646976 3.032566 16 H 4.477891 3.263818 2.505299 2.768955 2.344792 11 12 13 14 15 11 C 0.000000 12 H 1.086217 0.000000 13 H 1.083666 1.837209 0.000000 14 C 1.380809 2.146727 2.140221 0.000000 15 H 2.156643 3.090765 2.492958 1.083159 0.000000 16 H 2.147497 2.484666 3.084514 1.085706 1.818019 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339468 -0.701861 0.278411 2 6 0 1.321177 0.713510 0.292229 3 1 0 1.901346 -1.207234 1.062031 4 1 0 1.851535 1.212425 1.101569 5 6 0 0.467436 -1.446345 -0.494890 6 1 0 0.413358 -2.525437 -0.381941 7 1 0 0.133623 -1.071369 -1.454945 8 6 0 0.436219 1.457010 -0.474820 9 1 0 0.360714 2.531049 -0.326532 10 1 0 0.135958 1.120667 -1.460843 11 6 0 -1.596076 -0.704596 0.248362 12 1 0 -2.080407 -1.278090 -0.536747 13 1 0 -1.464642 -1.218768 1.193182 14 6 0 -1.588407 0.675504 0.204768 15 1 0 -1.478368 1.272478 1.101844 16 1 0 -2.052021 1.204952 -0.621976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2991871 3.4227559 2.2248410 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1592508421 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913244. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.494293393 A.U. after 14 cycles Convg = 0.5626D-08 -V/T = 2.0061 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 0.000506497 -0.002068750 0.001035856 2 6 -0.001600951 -0.002226348 -0.000267791 3 1 0.000196775 -0.000096765 0.000338831 4 1 0.000134243 0.000698365 0.000157849 5 6 0.000818062 0.004841803 -0.000569737 6 1 0.000134118 0.000243004 -0.000071970 7 1 -0.001468857 -0.001781616 -0.000089853 8 6 0.003893017 0.006575161 -0.000530212 9 1 -0.000008754 -0.000135276 0.000012563 10 1 -0.000468618 -0.001400907 -0.001215879 11 6 0.000331853 -0.001174175 -0.000892662 12 1 0.000614983 0.000319631 -0.000191274 13 1 -0.000116821 0.000353152 -0.001057465 14 6 -0.002796324 -0.002267063 0.006234454 15 1 0.001258325 -0.001465542 -0.002015346 16 1 -0.001427547 -0.000414674 -0.000877363 ------------------------------------------------------------------- Cartesian Forces: Max 0.006575161 RMS 0.001897150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003742999 RMS 0.000923745 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03242 0.00278 0.00798 0.01076 0.01581 Eigenvalues --- 0.01838 0.01952 0.02120 0.02851 0.03046 Eigenvalues --- 0.03207 0.03628 0.03873 0.04108 0.04200 Eigenvalues --- 0.05116 0.05295 0.05939 0.06157 0.07138 Eigenvalues --- 0.07982 0.08336 0.11982 0.12192 0.12861 Eigenvalues --- 0.13098 0.16272 0.16971 0.32021 0.32234 Eigenvalues --- 0.33454 0.33787 0.33880 0.34126 0.34199 Eigenvalues --- 0.36827 0.37374 0.38968 0.39169 0.58960 Eigenvalues --- 0.60660 0.82139 Eigenvectors required to have negative eigenvalues: R11 R8 D39 D12 D6 1 0.55454 0.52609 0.21609 0.20560 -0.18661 A18 A12 D15 D43 D9 1 -0.18224 -0.16972 0.15295 -0.14903 -0.13350 RFO step: Lambda0=4.113053384D-04 Lambda=-8.42648039D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02467597 RMS(Int)= 0.00043223 Iteration 2 RMS(Cart)= 0.00038303 RMS(Int)= 0.00023951 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00023951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67502 -0.00158 0.00000 -0.01511 -0.01516 2.65985 R2 2.05726 0.00003 0.00000 -0.00081 -0.00081 2.05644 R3 2.61349 0.00023 0.00000 0.00852 0.00844 2.62194 R4 2.05731 0.00010 0.00000 -0.00068 -0.00068 2.05663 R5 2.62142 -0.00214 0.00000 0.00125 0.00127 2.62269 R6 2.05287 0.00005 0.00000 0.00016 0.00016 2.05303 R7 2.04732 0.00059 0.00000 0.00235 0.00235 2.04967 R8 4.37532 0.00131 0.00000 -0.09731 -0.09729 4.27803 R9 2.05386 0.00003 0.00000 -0.00094 -0.00094 2.05292 R10 2.04887 0.00023 0.00000 0.00087 0.00087 2.04974 R11 4.29750 0.00374 0.00000 -0.00162 -0.00161 4.29588 R12 2.05265 -0.00036 0.00000 0.00067 0.00067 2.05333 R13 2.04783 0.00023 0.00000 0.00152 0.00152 2.04935 R14 2.60935 0.00308 0.00000 0.01413 0.01418 2.62353 R15 2.04687 0.00042 0.00000 0.00146 0.00146 2.04834 R16 2.05169 0.00071 0.00000 0.00194 0.00194 2.05363 A1 2.05307 -0.00025 0.00000 0.00881 0.00887 2.06194 A2 2.13596 -0.00002 0.00000 -0.01187 -0.01200 2.12396 A3 2.06919 0.00044 0.00000 0.00362 0.00367 2.07286 A4 2.04787 0.00015 0.00000 0.01352 0.01346 2.06133 A5 2.13975 0.00025 0.00000 -0.01553 -0.01560 2.12415 A6 2.06716 -0.00018 0.00000 0.00641 0.00639 2.07354 A7 2.10363 -0.00018 0.00000 -0.00498 -0.00503 2.09859 A8 2.09839 0.00087 0.00000 0.00558 0.00556 2.10395 A9 1.78238 -0.00038 0.00000 -0.00541 -0.00573 1.77666 A10 2.00491 -0.00022 0.00000 -0.00509 -0.00505 1.99985 A11 1.81366 0.00020 0.00000 -0.00970 -0.00962 1.80404 A12 1.46960 -0.00089 0.00000 0.02886 0.02889 1.49849 A13 2.09270 -0.00030 0.00000 0.00566 0.00560 2.09830 A14 2.10979 0.00028 0.00000 -0.00896 -0.00892 2.10088 A15 1.79110 0.00089 0.00000 -0.00627 -0.00633 1.78477 A16 1.99479 0.00035 0.00000 0.00545 0.00546 2.00025 A17 1.81005 -0.00069 0.00000 -0.00162 -0.00148 1.80857 A18 1.48932 -0.00100 0.00000 0.00248 0.00236 1.49168 A19 1.56702 -0.00091 0.00000 0.01088 0.01107 1.57809 A20 1.59058 -0.00062 0.00000 0.01300 0.01306 1.60364 A21 1.88086 0.00109 0.00000 0.01609 0.01603 1.89689 A22 2.01945 -0.00042 0.00000 0.00050 0.00020 2.01965 A23 2.10291 0.00012 0.00000 -0.01303 -0.01332 2.08959 A24 2.09565 0.00041 0.00000 -0.00263 -0.00297 2.09268 A25 1.93676 -0.00282 0.00000 -0.02938 -0.02957 1.90719 A26 1.53844 0.00194 0.00000 0.04408 0.04397 1.58241 A27 1.55582 0.00196 0.00000 0.03958 0.03959 1.59542 A28 2.12384 -0.00107 0.00000 -0.02801 -0.02788 2.09596 A29 2.10490 -0.00040 0.00000 -0.01596 -0.01592 2.08899 A30 1.98808 0.00127 0.00000 0.02711 0.02554 2.01362 D1 -0.02515 0.00033 0.00000 0.02100 0.02098 -0.00417 D2 -2.90863 -0.00061 0.00000 0.00021 0.00021 -2.90842 D3 2.87460 0.00126 0.00000 0.02430 0.02417 2.89877 D4 -0.00888 0.00032 0.00000 0.00351 0.00341 -0.00547 D5 -2.99378 -0.00057 0.00000 -0.01181 -0.01171 -3.00549 D6 0.57829 -0.00178 0.00000 0.00143 0.00147 0.57977 D7 -0.99808 -0.00070 0.00000 -0.03062 -0.03050 -1.02858 D8 -0.09616 0.00028 0.00000 -0.00782 -0.00783 -0.10399 D9 -2.80728 -0.00094 0.00000 0.00542 0.00536 -2.80192 D10 1.89954 0.00015 0.00000 -0.02663 -0.02661 1.87293 D11 2.98812 0.00065 0.00000 0.01213 0.01201 3.00014 D12 -0.61150 0.00160 0.00000 0.01896 0.01886 -0.59264 D13 0.99605 0.00102 0.00000 0.01591 0.01571 1.01176 D14 0.10735 -0.00035 0.00000 -0.00982 -0.00985 0.09750 D15 2.79091 0.00060 0.00000 -0.00300 -0.00301 2.78790 D16 -1.88472 0.00002 0.00000 -0.00605 -0.00616 -1.89088 D17 3.01857 0.00036 0.00000 0.02513 0.02516 3.04372 D18 -1.24515 -0.00008 0.00000 0.02591 0.02588 -1.21927 D19 0.88733 0.00035 0.00000 0.03179 0.03182 0.91915 D20 -1.06464 0.00007 0.00000 0.01270 0.01276 -1.05187 D21 0.95483 -0.00038 0.00000 0.01349 0.01349 0.96832 D22 3.08732 0.00006 0.00000 0.01937 0.01943 3.10675 D23 0.92904 -0.00036 0.00000 0.01398 0.01398 0.94303 D24 2.94851 -0.00080 0.00000 0.01477 0.01471 2.96322 D25 -1.20219 -0.00036 0.00000 0.02065 0.02065 -1.18154 D26 -0.81070 -0.00012 0.00000 -0.01792 -0.01799 -0.82870 D27 1.34296 -0.00105 0.00000 -0.03550 -0.03609 1.30687 D28 -2.95134 0.00008 0.00000 -0.01139 -0.01087 -2.96221 D29 -3.00082 0.00011 0.00000 -0.02066 -0.02073 -3.02155 D30 -0.84716 -0.00081 0.00000 -0.03825 -0.03883 -0.88599 D31 1.14173 0.00032 0.00000 -0.01413 -0.01361 1.12812 D32 1.29464 -0.00001 0.00000 -0.02682 -0.02686 1.26778 D33 -2.83488 -0.00093 0.00000 -0.04440 -0.04496 -2.87985 D34 -0.84599 0.00020 0.00000 -0.02029 -0.01974 -0.86574 D35 -0.04160 -0.00042 0.00000 -0.00802 -0.00805 -0.04965 D36 -1.80952 -0.00036 0.00000 -0.02941 -0.02950 -1.83902 D37 1.73876 -0.00008 0.00000 0.01391 0.01384 1.75260 D38 -1.79748 -0.00007 0.00000 -0.02643 -0.02631 -1.82379 D39 2.71778 -0.00001 0.00000 -0.04782 -0.04775 2.67003 D40 -0.01712 0.00028 0.00000 -0.00450 -0.00441 -0.02153 D41 1.74028 -0.00029 0.00000 0.01756 0.01752 1.75780 D42 -0.02764 -0.00023 0.00000 -0.00384 -0.00393 -0.03157 D43 -2.76255 0.00006 0.00000 0.03948 0.03942 -2.72313 Item Value Threshold Converged? Maximum Force 0.003743 0.000450 NO RMS Force 0.000924 0.000300 NO Maximum Displacement 0.078453 0.001800 NO RMS Displacement 0.024746 0.001200 NO Predicted change in Energy=-2.224579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009314 0.026359 0.026123 2 6 0 0.010393 0.032808 1.433642 3 1 0 0.960044 -0.103165 -0.487265 4 1 0 0.961768 -0.096037 1.946208 5 6 0 -1.165204 -0.101563 -0.701348 6 1 0 -1.129725 -0.230712 -1.779478 7 1 0 -2.093624 0.316197 -0.327253 8 6 0 -1.163872 -0.082025 2.164454 9 1 0 -1.126773 -0.206444 3.243026 10 1 0 -2.086600 0.348824 1.791003 11 6 0 -1.953311 -2.090732 0.038277 12 1 0 -2.865818 -1.951340 -0.534910 13 1 0 -1.159859 -2.632607 -0.464591 14 6 0 -2.000654 -2.062315 1.425492 15 1 0 -1.263128 -2.604898 2.005639 16 1 0 -2.946879 -1.880774 1.928174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407534 0.000000 3 H 1.088224 2.147139 0.000000 4 H 2.146829 1.088319 2.433484 0.000000 5 C 1.387469 2.440956 2.136003 3.396114 0.000000 6 H 2.150277 3.419569 2.460328 4.274718 1.086417 7 H 2.152030 2.758251 3.086480 3.830664 1.084636 8 C 2.441428 1.387866 3.397511 2.136860 2.865870 9 H 3.419555 2.150410 4.275575 2.460879 3.945956 10 H 2.758920 2.150570 3.831036 3.084564 2.695113 11 C 2.886888 3.211324 3.565706 4.014560 2.263837 12 H 3.534464 4.010565 4.249146 4.924278 2.518227 13 H 2.945822 3.475229 3.300391 4.092364 2.542100 14 C 3.218814 2.904122 4.032697 3.593513 3.010976 15 H 3.530029 2.984382 4.173216 3.353815 3.688368 16 H 3.999254 3.556940 4.925270 4.296875 3.640652 6 7 8 9 10 6 H 0.000000 7 H 1.826792 0.000000 8 C 3.946882 2.689169 0.000000 9 H 5.022564 3.735620 1.086358 0.000000 10 H 3.741631 2.118519 1.084677 1.827009 0.000000 11 C 2.728041 2.438567 3.029645 3.808428 3.006867 12 H 2.742906 2.404398 3.698314 4.510182 3.362708 13 H 2.738419 3.096163 3.662972 4.431003 3.851686 14 C 3.792772 2.956024 2.273284 2.740686 2.440200 15 H 4.470086 3.829479 2.529815 2.702277 3.073866 16 H 4.446509 3.262158 2.543707 2.800894 2.393743 11 12 13 14 15 11 C 0.000000 12 H 1.086574 0.000000 13 H 1.084468 1.838305 0.000000 14 C 1.388313 2.145693 2.145829 0.000000 15 H 2.147378 3.074108 2.472543 1.083934 0.000000 16 H 2.145453 2.465427 3.079613 1.086733 1.834496 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.311767 -0.721710 0.288120 2 6 0 1.331283 0.685628 0.301127 3 1 0 1.847126 -1.249723 1.074773 4 1 0 1.877786 1.183439 1.099850 5 6 0 0.423019 -1.431089 -0.506852 6 1 0 0.340143 -2.509698 -0.406672 7 1 0 0.115260 -1.042559 -1.471613 8 6 0 0.466935 1.434363 -0.485302 9 1 0 0.410114 2.512178 -0.361765 10 1 0 0.165270 1.075354 -1.463379 11 6 0 -1.574558 -0.680371 0.248835 12 1 0 -2.087805 -1.239388 -0.528803 13 1 0 -1.450632 -1.195641 1.194990 14 6 0 -1.571356 0.707421 0.210937 15 1 0 -1.474630 1.275897 1.128756 16 1 0 -2.065177 1.224685 -0.607334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405954 3.4617922 2.2644323 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9954431371 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913237. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.494407969 A.U. after 13 cycles Convg = 0.6204D-08 -V/T = 2.0062 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 0.000414540 -0.000394370 -0.000752631 2 6 0.000004938 -0.000856753 0.001086575 3 1 0.000187385 0.000322810 0.000004188 4 1 0.000144499 0.000248473 -0.000010003 5 6 0.000057700 0.000110214 -0.001436344 6 1 0.000108129 0.000448760 -0.000183974 7 1 -0.000169039 -0.000834628 -0.000326072 8 6 0.000212016 0.000833560 0.000818656 9 1 0.000010469 0.000317285 0.000173052 10 1 -0.000382000 -0.001134771 0.000263223 11 6 -0.000425062 0.000938745 -0.002020080 12 1 0.000834193 -0.000187104 -0.000869555 13 1 -0.000866299 0.000186227 -0.000739761 14 6 -0.000594920 -0.000247520 0.002804047 15 1 -0.000086599 0.000455562 0.000515881 16 1 0.000550052 -0.000206490 0.000672799 ------------------------------------------------------------------- Cartesian Forces: Max 0.002804047 RMS 0.000746521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004279584 RMS 0.000637671 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02977 0.00074 0.00721 0.01213 0.01584 Eigenvalues --- 0.01829 0.01953 0.02122 0.02907 0.03047 Eigenvalues --- 0.03192 0.03794 0.04053 0.04101 0.04218 Eigenvalues --- 0.05112 0.05336 0.05907 0.06350 0.07138 Eigenvalues --- 0.08084 0.08469 0.11981 0.12367 0.12886 Eigenvalues --- 0.13169 0.16320 0.16993 0.32035 0.32235 Eigenvalues --- 0.33477 0.33870 0.33884 0.34127 0.34230 Eigenvalues --- 0.36829 0.37375 0.38975 0.39170 0.59050 Eigenvalues --- 0.60676 0.82587 Eigenvectors required to have negative eigenvalues: R11 R8 D39 D12 D6 1 -0.58106 -0.55474 -0.21770 -0.18845 0.18347 A18 D43 A12 D15 D9 1 0.15702 0.15692 0.15247 -0.14884 0.14186 RFO step: Lambda0=1.150441746D-05 Lambda=-4.68461415D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05705998 RMS(Int)= 0.00180374 Iteration 2 RMS(Cart)= 0.00223713 RMS(Int)= 0.00060917 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00060917 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65985 0.00203 0.00000 0.00736 0.00787 2.66772 R2 2.05644 0.00012 0.00000 0.00050 0.00050 2.05695 R3 2.62194 0.00102 0.00000 0.00385 0.00454 2.62648 R4 2.05663 0.00009 0.00000 0.00035 0.00035 2.05698 R5 2.62269 0.00074 0.00000 0.00595 0.00580 2.62849 R6 2.05303 0.00013 0.00000 0.00081 0.00081 2.05384 R7 2.04967 -0.00029 0.00000 -0.00056 -0.00056 2.04911 R8 4.27803 -0.00009 0.00000 -0.08226 -0.08258 4.19545 R9 2.05292 0.00013 0.00000 0.00071 0.00071 2.05363 R10 2.04974 -0.00022 0.00000 -0.00344 -0.00344 2.04630 R11 4.29588 -0.00021 0.00000 0.02316 0.02316 4.31904 R12 2.05333 -0.00027 0.00000 0.00132 0.00132 2.05464 R13 2.04935 -0.00039 0.00000 -0.00004 -0.00004 2.04931 R14 2.62353 0.00428 0.00000 -0.00459 -0.00514 2.61840 R15 2.04834 -0.00001 0.00000 0.00089 0.00089 2.04923 R16 2.05363 -0.00020 0.00000 -0.00039 -0.00039 2.05323 A1 2.06194 -0.00029 0.00000 -0.00499 -0.00483 2.05711 A2 2.12396 0.00039 0.00000 0.00571 0.00528 2.12924 A3 2.07286 -0.00003 0.00000 -0.00005 0.00019 2.07305 A4 2.06133 -0.00040 0.00000 -0.00525 -0.00474 2.05659 A5 2.12415 0.00073 0.00000 0.01501 0.01353 2.13767 A6 2.07354 -0.00025 0.00000 -0.00286 -0.00242 2.07112 A7 2.09859 0.00017 0.00000 -0.00294 -0.00307 2.09552 A8 2.10395 0.00006 0.00000 -0.00577 -0.00606 2.09789 A9 1.77666 -0.00037 0.00000 0.01362 0.01254 1.78920 A10 1.99985 -0.00013 0.00000 -0.00858 -0.00893 1.99093 A11 1.80404 0.00071 0.00000 0.01496 0.01552 1.81956 A12 1.49849 -0.00061 0.00000 0.01105 0.01132 1.50981 A13 2.09830 0.00004 0.00000 0.00210 0.00301 2.10131 A14 2.10088 0.00033 0.00000 0.01484 0.01340 2.11428 A15 1.78477 -0.00022 0.00000 -0.03088 -0.03128 1.75350 A16 2.00025 -0.00015 0.00000 -0.00775 -0.00748 1.99277 A17 1.80857 0.00047 0.00000 0.03857 0.03868 1.84725 A18 1.49168 -0.00076 0.00000 -0.02840 -0.02781 1.46387 A19 1.57809 -0.00041 0.00000 0.01073 0.01161 1.58970 A20 1.60364 -0.00038 0.00000 -0.03586 -0.03518 1.56846 A21 1.89689 0.00047 0.00000 0.03736 0.03457 1.93146 A22 2.01965 -0.00073 0.00000 -0.01873 -0.01880 2.00085 A23 2.08959 0.00087 0.00000 0.01149 0.01110 2.10069 A24 2.09268 -0.00006 0.00000 -0.00003 0.00053 2.09320 A25 1.90719 -0.00015 0.00000 -0.01303 -0.01514 1.89205 A26 1.58241 -0.00013 0.00000 0.01876 0.02011 1.60252 A27 1.59542 -0.00022 0.00000 -0.01255 -0.01206 1.58336 A28 2.09596 -0.00003 0.00000 -0.00868 -0.00906 2.08689 A29 2.08899 0.00068 0.00000 0.01220 0.01283 2.10182 A30 2.01362 -0.00049 0.00000 -0.00037 -0.00042 2.01320 D1 -0.00417 0.00006 0.00000 0.04440 0.04456 0.04039 D2 -2.90842 -0.00025 0.00000 0.01155 0.01171 -2.89671 D3 2.89877 0.00038 0.00000 0.04751 0.04759 2.94637 D4 -0.00547 0.00006 0.00000 0.01466 0.01474 0.00927 D5 -3.00549 -0.00029 0.00000 -0.01412 -0.01378 -3.01927 D6 0.57977 -0.00052 0.00000 0.03297 0.03283 0.61260 D7 -1.02858 0.00041 0.00000 0.01308 0.01341 -1.01517 D8 -0.10399 -0.00001 0.00000 -0.01163 -0.01138 -0.11537 D9 -2.80192 -0.00024 0.00000 0.03546 0.03523 -2.76668 D10 1.87293 0.00069 0.00000 0.01556 0.01581 1.88873 D11 3.00014 0.00024 0.00000 0.01783 0.01797 3.01810 D12 -0.59264 0.00076 0.00000 0.03929 0.03964 -0.55301 D13 1.01176 -0.00020 0.00000 -0.00912 -0.00914 1.00262 D14 0.09750 -0.00006 0.00000 -0.01496 -0.01487 0.08263 D15 2.78790 0.00046 0.00000 0.00650 0.00680 2.79470 D16 -1.89088 -0.00050 0.00000 -0.04191 -0.04198 -1.93286 D17 3.04372 0.00013 0.00000 -0.08119 -0.08097 2.96275 D18 -1.21927 -0.00063 0.00000 -0.10037 -0.10028 -1.31955 D19 0.91915 -0.00074 0.00000 -0.10603 -0.10648 0.81267 D20 -1.05187 0.00046 0.00000 -0.07213 -0.07184 -1.12372 D21 0.96832 -0.00030 0.00000 -0.09131 -0.09115 0.87717 D22 3.10675 -0.00041 0.00000 -0.09696 -0.09735 3.00939 D23 0.94303 0.00021 0.00000 -0.07802 -0.07776 0.86527 D24 2.96322 -0.00055 0.00000 -0.09719 -0.09706 2.86615 D25 -1.18154 -0.00066 0.00000 -0.10285 -0.10327 -1.28481 D26 -0.82870 0.00040 0.00000 -0.08398 -0.08312 -0.91181 D27 1.30687 0.00028 0.00000 -0.08856 -0.08820 1.21867 D28 -2.96221 -0.00022 0.00000 -0.08862 -0.08839 -3.05060 D29 -3.02155 0.00025 0.00000 -0.08933 -0.08874 -3.11029 D30 -0.88599 0.00013 0.00000 -0.09391 -0.09382 -0.97981 D31 1.12812 -0.00036 0.00000 -0.09398 -0.09402 1.03411 D32 1.26778 0.00057 0.00000 -0.07567 -0.07470 1.19308 D33 -2.87985 0.00045 0.00000 -0.08026 -0.07978 -2.95963 D34 -0.86574 -0.00004 0.00000 -0.08032 -0.07998 -0.94572 D35 -0.04965 0.00016 0.00000 0.10993 0.11099 0.06134 D36 -1.83902 0.00044 0.00000 0.09938 0.10032 -1.73870 D37 1.75260 0.00012 0.00000 0.09153 0.09192 1.84452 D38 -1.82379 -0.00004 0.00000 0.06690 0.06749 -1.75629 D39 2.67003 0.00024 0.00000 0.05635 0.05682 2.72685 D40 -0.02153 -0.00008 0.00000 0.04850 0.04842 0.02689 D41 1.75780 -0.00003 0.00000 0.09016 0.09028 1.84808 D42 -0.03157 0.00025 0.00000 0.07961 0.07961 0.04804 D43 -2.72313 -0.00007 0.00000 0.07176 0.07121 -2.65192 Item Value Threshold Converged? Maximum Force 0.004280 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.164727 0.001800 NO RMS Displacement 0.056804 0.001200 NO Predicted change in Energy=-2.793293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015502 -0.002659 0.036073 2 6 0 -0.007101 0.035881 1.447063 3 1 0 0.976532 -0.149430 -0.453506 4 1 0 0.942535 -0.044576 1.972959 5 6 0 -1.145787 -0.136916 -0.715674 6 1 0 -1.084671 -0.277406 -1.791667 7 1 0 -2.068232 0.324932 -0.381631 8 6 0 -1.185711 -0.068173 2.178334 9 1 0 -1.155332 -0.149670 3.261584 10 1 0 -2.122076 0.310746 1.788181 11 6 0 -1.988537 -2.047591 0.038054 12 1 0 -2.920470 -1.869937 -0.493074 13 1 0 -1.243418 -2.596343 -0.527361 14 6 0 -1.966820 -2.078947 1.423125 15 1 0 -1.175959 -2.617090 1.933886 16 1 0 -2.884383 -1.951248 1.990844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411698 0.000000 3 H 1.088489 2.148031 0.000000 4 H 2.147714 1.088507 2.428968 0.000000 5 C 1.389871 2.450286 2.138488 3.405638 0.000000 6 H 2.150930 3.427635 2.460815 4.282077 1.086846 7 H 2.150289 2.770549 3.082333 3.839968 1.084340 8 C 2.456926 1.390937 3.407121 2.138262 2.895099 9 H 3.434587 2.155307 4.283309 2.464274 3.977290 10 H 2.781609 2.159869 3.852051 3.090670 2.724487 11 C 2.863202 3.201914 3.554755 4.043156 2.220138 12 H 3.519468 3.985473 4.260087 4.933161 2.490464 13 H 2.937607 3.515030 3.304697 4.188259 2.468558 14 C 3.188179 2.883326 3.988496 3.592399 3.003338 15 H 3.443330 2.939639 4.052432 3.332772 3.629372 16 H 4.003432 3.538804 4.912033 4.275632 3.693205 6 7 8 9 10 6 H 0.000000 7 H 1.821649 0.000000 8 C 3.976794 2.736201 0.000000 9 H 5.055359 3.785717 1.086736 0.000000 10 H 3.773254 2.170527 1.082857 1.821399 0.000000 11 C 2.701557 2.410675 3.023809 3.832425 2.939818 12 H 2.755477 2.357155 3.659530 4.491379 3.255293 13 H 2.645966 3.038981 3.703479 4.511106 3.819024 14 C 3.789277 3.007667 2.285538 2.785777 2.422395 15 H 4.400250 3.848801 2.560630 2.802029 3.080355 16 H 4.510887 3.387586 2.542954 2.801800 2.395579 11 12 13 14 15 11 C 0.000000 12 H 1.087271 0.000000 13 H 1.084447 1.827935 0.000000 14 C 1.385595 2.150570 2.143689 0.000000 15 H 2.139811 3.080859 2.462259 1.084406 0.000000 16 H 2.150630 2.485511 3.074130 1.086525 1.834477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.264145 -0.776725 0.297805 2 6 0 1.357710 0.631791 0.283025 3 1 0 1.774434 -1.312119 1.096407 4 1 0 1.967075 1.108725 1.048568 5 6 0 0.341143 -1.461717 -0.483601 6 1 0 0.217343 -2.534957 -0.365012 7 1 0 0.080405 -1.092671 -1.469306 8 6 0 0.529777 1.427171 -0.502217 9 1 0 0.551762 2.509183 -0.403414 10 1 0 0.157260 1.076458 -1.456580 11 6 0 -1.592444 -0.609824 0.197965 12 1 0 -2.118490 -1.095711 -0.620172 13 1 0 -1.528273 -1.197931 1.106831 14 6 0 -1.522109 0.772478 0.262524 15 1 0 -1.358069 1.255864 1.219271 16 1 0 -2.012781 1.384115 -0.489590 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3022523 3.5104269 2.2699628 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1265209510 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913237. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.494154619 A.U. after 14 cycles Convg = 0.4022D-08 -V/T = 2.0062 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 0.000485027 0.000259608 0.003894977 2 6 -0.000602101 0.001704656 -0.002038635 3 1 0.000092363 0.000444277 0.000080348 4 1 -0.000150068 -0.000808527 0.000080640 5 6 -0.000068888 0.002006333 0.001076874 6 1 0.000194430 -0.000686790 0.000073660 7 1 -0.000581006 -0.000250539 0.000489683 8 6 0.001578787 -0.001149471 -0.002601833 9 1 0.000672594 -0.000675745 -0.000123544 10 1 -0.000429655 0.000691513 -0.000842833 11 6 -0.000139952 -0.000434992 -0.009264589 12 1 -0.000165702 -0.001068954 0.000840295 13 1 -0.000553843 -0.000638265 0.000293589 14 6 -0.000054309 -0.000040311 0.007029127 15 1 -0.000804054 0.000202255 0.000920284 16 1 0.000526376 0.000444952 0.000091956 ------------------------------------------------------------------- Cartesian Forces: Max 0.009264589 RMS 0.001953457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006741380 RMS 0.001141166 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03086 0.00067 0.00918 0.01229 0.01587 Eigenvalues --- 0.01836 0.01956 0.02129 0.02912 0.03051 Eigenvalues --- 0.03173 0.03933 0.04054 0.04095 0.04266 Eigenvalues --- 0.05119 0.05338 0.05979 0.06333 0.07153 Eigenvalues --- 0.08086 0.08480 0.12019 0.12366 0.12915 Eigenvalues --- 0.13235 0.16369 0.17017 0.32044 0.32235 Eigenvalues --- 0.33488 0.33877 0.33926 0.34127 0.34269 Eigenvalues --- 0.36829 0.37375 0.38978 0.39170 0.59070 Eigenvalues --- 0.60695 0.82726 Eigenvectors required to have negative eigenvalues: R11 R8 D39 D12 D6 1 0.57596 0.55034 0.21004 0.18592 -0.18514 D43 A18 A12 D15 D9 1 -0.16902 -0.15542 -0.14862 0.14845 -0.14256 RFO step: Lambda0=2.645783920D-05 Lambda=-7.44865300D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02475346 RMS(Int)= 0.00034336 Iteration 2 RMS(Cart)= 0.00037019 RMS(Int)= 0.00014529 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00014529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66772 -0.00423 0.00000 -0.00933 -0.00928 2.65844 R2 2.05695 -0.00001 0.00000 -0.00003 -0.00003 2.05691 R3 2.62648 0.00086 0.00000 -0.00347 -0.00341 2.62307 R4 2.05698 -0.00003 0.00000 -0.00024 -0.00024 2.05674 R5 2.62849 -0.00222 0.00000 -0.00413 -0.00414 2.62435 R6 2.05384 0.00003 0.00000 -0.00046 -0.00046 2.05338 R7 2.04911 0.00054 0.00000 0.00016 0.00016 2.04927 R8 4.19545 0.00145 0.00000 0.09488 0.09479 4.29024 R9 2.05363 -0.00006 0.00000 -0.00037 -0.00037 2.05326 R10 2.04630 0.00092 0.00000 0.00300 0.00300 2.04930 R11 4.31904 -0.00060 0.00000 -0.03893 -0.03887 4.28018 R12 2.05464 -0.00044 0.00000 -0.00131 -0.00131 2.05334 R13 2.04931 -0.00021 0.00000 -0.00015 -0.00015 2.04916 R14 2.61840 0.00674 0.00000 0.00689 0.00683 2.62523 R15 2.04923 -0.00025 0.00000 -0.00033 -0.00033 2.04890 R16 2.05323 -0.00034 0.00000 -0.00041 -0.00041 2.05283 A1 2.05711 0.00010 0.00000 0.00263 0.00268 2.05979 A2 2.12924 -0.00028 0.00000 -0.00061 -0.00072 2.12851 A3 2.07305 0.00022 0.00000 -0.00100 -0.00093 2.07211 A4 2.05659 0.00056 0.00000 0.00443 0.00447 2.06105 A5 2.13767 -0.00085 0.00000 -0.00968 -0.00995 2.12772 A6 2.07112 0.00026 0.00000 0.00117 0.00116 2.07229 A7 2.09552 -0.00040 0.00000 0.00048 0.00040 2.09592 A8 2.09789 0.00003 0.00000 0.00562 0.00534 2.10323 A9 1.78920 0.00225 0.00000 0.00111 0.00115 1.79035 A10 1.99093 0.00034 0.00000 0.01098 0.01065 2.00157 A11 1.81956 -0.00148 0.00000 -0.00556 -0.00554 1.81402 A12 1.50981 -0.00083 0.00000 -0.03272 -0.03271 1.47710 A13 2.10131 -0.00069 0.00000 -0.00330 -0.00309 2.09822 A14 2.11428 -0.00022 0.00000 -0.01242 -0.01312 2.10115 A15 1.75350 0.00268 0.00000 0.02499 0.02516 1.77866 A16 1.99277 0.00059 0.00000 0.00832 0.00858 2.00135 A17 1.84725 -0.00166 0.00000 -0.03358 -0.03367 1.81358 A18 1.46387 -0.00035 0.00000 0.02598 0.02630 1.49017 A19 1.58970 0.00152 0.00000 0.00739 0.00728 1.59698 A20 1.56846 0.00197 0.00000 0.02023 0.02023 1.58869 A21 1.93146 -0.00296 0.00000 -0.02735 -0.02758 1.90388 A22 2.00085 0.00006 0.00000 0.01163 0.01150 2.01234 A23 2.10069 -0.00027 0.00000 -0.00758 -0.00758 2.09311 A24 2.09320 0.00010 0.00000 -0.00215 -0.00202 2.09119 A25 1.89205 -0.00064 0.00000 0.01278 0.01282 1.90486 A26 1.60252 -0.00027 0.00000 -0.00554 -0.00554 1.59697 A27 1.58336 0.00031 0.00000 -0.00585 -0.00588 1.57748 A28 2.08689 0.00079 0.00000 0.00393 0.00383 2.09072 A29 2.10182 -0.00005 0.00000 -0.00531 -0.00519 2.09663 A30 2.01320 -0.00051 0.00000 0.00047 0.00044 2.01364 D1 0.04039 -0.00059 0.00000 -0.03574 -0.03567 0.00472 D2 -2.89671 -0.00052 0.00000 -0.01280 -0.01276 -2.90947 D3 2.94637 -0.00036 0.00000 -0.03090 -0.03076 2.91561 D4 0.00927 -0.00029 0.00000 -0.00797 -0.00785 0.00141 D5 -3.01927 -0.00018 0.00000 0.01606 0.01605 -3.00322 D6 0.61260 -0.00022 0.00000 -0.02656 -0.02665 0.58594 D7 -1.01517 -0.00059 0.00000 0.01010 0.01010 -1.00507 D8 -0.11537 0.00003 0.00000 0.02141 0.02147 -0.09390 D9 -2.76668 0.00000 0.00000 -0.02121 -0.02124 -2.78793 D10 1.88873 -0.00037 0.00000 0.01545 0.01552 1.90425 D11 3.01810 0.00025 0.00000 -0.01013 -0.01001 3.00809 D12 -0.55301 -0.00047 0.00000 -0.02832 -0.02811 -0.58112 D13 1.00262 0.00069 0.00000 0.01522 0.01532 1.01794 D14 0.08263 0.00029 0.00000 0.01263 0.01268 0.09531 D15 2.79470 -0.00043 0.00000 -0.00555 -0.00542 2.78928 D16 -1.93286 0.00073 0.00000 0.03799 0.03801 -1.89485 D17 2.96275 -0.00019 0.00000 0.00400 0.00395 2.96671 D18 -1.31955 -0.00009 0.00000 0.01607 0.01617 -1.30338 D19 0.81267 0.00020 0.00000 0.01629 0.01619 0.82886 D20 -1.12372 -0.00025 0.00000 0.00252 0.00242 -1.12130 D21 0.87717 -0.00015 0.00000 0.01459 0.01463 0.89180 D22 3.00939 0.00014 0.00000 0.01482 0.01465 3.02404 D23 0.86527 -0.00018 0.00000 0.00540 0.00538 0.87065 D24 2.86615 -0.00007 0.00000 0.01748 0.01760 2.88375 D25 -1.28481 0.00021 0.00000 0.01770 0.01762 -1.26719 D26 -0.91181 -0.00016 0.00000 0.00963 0.00957 -0.90224 D27 1.21867 0.00043 0.00000 0.01474 0.01458 1.23324 D28 -3.05060 -0.00008 0.00000 0.01480 0.01467 -3.03593 D29 -3.11029 0.00004 0.00000 0.01581 0.01587 -3.09441 D30 -0.97981 0.00062 0.00000 0.02092 0.02088 -0.95893 D31 1.03411 0.00011 0.00000 0.02099 0.02097 1.05508 D32 1.19308 -0.00047 0.00000 0.00054 0.00094 1.19401 D33 -2.95963 0.00011 0.00000 0.00565 0.00595 -2.95369 D34 -0.94572 -0.00039 0.00000 0.00571 0.00604 -0.93968 D35 0.06134 -0.00070 0.00000 -0.02080 -0.02066 0.04068 D36 -1.73870 -0.00032 0.00000 -0.02421 -0.02412 -1.76283 D37 1.84452 -0.00076 0.00000 -0.02199 -0.02189 1.82263 D38 -1.75629 -0.00042 0.00000 -0.00705 -0.00706 -1.76335 D39 2.72685 -0.00004 0.00000 -0.01046 -0.01051 2.71633 D40 0.02689 -0.00049 0.00000 -0.00824 -0.00828 0.01861 D41 1.84808 -0.00016 0.00000 -0.01474 -0.01470 1.83338 D42 0.04804 0.00023 0.00000 -0.01815 -0.01816 0.02988 D43 -2.65192 -0.00022 0.00000 -0.01593 -0.01592 -2.66785 Item Value Threshold Converged? Maximum Force 0.006741 0.000450 NO RMS Force 0.001141 0.000300 NO Maximum Displacement 0.088849 0.001800 NO RMS Displacement 0.024811 0.001200 NO Predicted change in Energy=-3.702125D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021100 0.022182 0.035659 2 6 0 0.000160 0.038159 1.442199 3 1 0 0.982125 -0.102413 -0.459999 4 1 0 0.945774 -0.070220 1.970065 5 6 0 -1.138879 -0.111650 -0.714854 6 1 0 -1.078554 -0.249566 -1.790977 7 1 0 -2.073320 0.312564 -0.364365 8 6 0 -1.182653 -0.080772 2.160134 9 1 0 -1.157768 -0.189765 3.240908 10 1 0 -2.106183 0.330593 1.767850 11 6 0 -1.993073 -2.074658 0.040923 12 1 0 -2.926575 -1.905274 -0.488736 13 1 0 -1.243862 -2.634416 -0.507903 14 6 0 -1.974275 -2.073344 1.430007 15 1 0 -1.194001 -2.609306 1.958665 16 1 0 -2.893945 -1.920540 1.987615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406787 0.000000 3 H 1.088471 2.145314 0.000000 4 H 2.146040 1.088381 2.430549 0.000000 5 C 1.388068 2.443917 2.136280 3.399454 0.000000 6 H 2.149345 3.420502 2.457550 4.274986 1.086600 7 H 2.151961 2.763746 3.084978 3.835494 1.084426 8 C 2.443975 1.388748 3.398798 2.136922 2.875487 9 H 3.421735 2.151302 4.275919 2.460532 3.956578 10 H 2.760604 2.151336 3.832551 3.084798 2.700940 11 C 2.907518 3.224989 3.604508 4.046750 2.270297 12 H 3.560739 4.008893 4.304540 4.940467 2.542454 13 H 2.992174 3.534565 3.371699 4.184488 2.533417 14 C 3.212002 2.890845 4.024548 3.582018 3.024328 15 H 3.478384 2.949887 4.107307 3.320501 3.659102 16 H 4.010210 3.536923 4.931563 4.262327 3.695359 6 7 8 9 10 6 H 0.000000 7 H 1.827777 0.000000 8 C 3.956084 2.705752 0.000000 9 H 5.032863 3.753473 1.086541 0.000000 10 H 3.749380 2.132545 1.084442 1.827611 0.000000 11 C 2.742839 2.422711 3.020500 3.806634 2.963158 12 H 2.802210 2.379562 3.658768 4.470111 3.280903 13 H 2.713138 3.064848 3.693680 4.476306 3.835874 14 C 3.808309 2.986995 2.264971 2.737501 2.431141 15 H 4.431875 3.834970 2.536574 2.738547 3.084071 16 H 4.512821 3.345443 2.518537 2.753295 2.395092 11 12 13 14 15 11 C 0.000000 12 H 1.086580 0.000000 13 H 1.084369 1.833996 0.000000 14 C 1.389212 2.148650 2.145647 0.000000 15 H 2.145250 3.080137 2.467200 1.084233 0.000000 16 H 2.150565 2.476613 3.075712 1.086310 1.834406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322497 -0.705544 0.294465 2 6 0 1.325751 0.701217 0.286580 3 1 0 1.874386 -1.213701 1.083112 4 1 0 1.883290 1.216774 1.066275 5 6 0 0.440668 -1.442517 -0.483983 6 1 0 0.374913 -2.520091 -0.360658 7 1 0 0.127889 -1.078082 -1.456267 8 6 0 0.445349 1.432924 -0.499625 9 1 0 0.385620 2.512651 -0.393830 10 1 0 0.127486 1.054445 -1.464887 11 6 0 -1.583833 -0.687846 0.213241 12 1 0 -2.088074 -1.204987 -0.598524 13 1 0 -1.496697 -1.249120 1.136948 14 6 0 -1.564786 0.700885 0.244399 15 1 0 -1.434936 1.216754 1.189163 16 1 0 -2.067749 1.270643 -0.531793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3351769 3.4598572 2.2563684 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8670769068 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913237. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.494494166 A.U. after 12 cycles Convg = 0.8282D-08 -V/T = 2.0062 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 0.000283818 -0.000719745 -0.001420046 2 6 -0.000150442 -0.000059488 0.001810512 3 1 0.000044331 0.000086820 0.000028225 4 1 0.000091792 -0.000056147 -0.000057388 5 6 -0.000098712 0.000570074 -0.000407453 6 1 -0.000220130 0.000237741 -0.000011128 7 1 -0.000161739 -0.000446656 -0.000344355 8 6 0.000557645 0.000434677 -0.000223340 9 1 -0.000011915 0.000197113 0.000019968 10 1 -0.000350611 -0.000621042 0.000404938 11 6 0.000132507 -0.000612968 -0.001991383 12 1 0.000404551 -0.000036034 -0.000404520 13 1 -0.000206724 0.000689948 -0.000563075 14 6 -0.000040553 0.000291670 0.002237701 15 1 -0.000594235 0.000005029 0.000591358 16 1 0.000320416 0.000039009 0.000329986 ------------------------------------------------------------------- Cartesian Forces: Max 0.002237701 RMS 0.000640468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003180326 RMS 0.000448799 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03100 0.00070 0.00706 0.01222 0.01583 Eigenvalues --- 0.01833 0.01957 0.02153 0.02910 0.03055 Eigenvalues --- 0.03158 0.03958 0.04058 0.04103 0.04637 Eigenvalues --- 0.05127 0.05399 0.06031 0.06439 0.07146 Eigenvalues --- 0.08128 0.08483 0.12059 0.12406 0.12928 Eigenvalues --- 0.13200 0.16397 0.17015 0.32070 0.32235 Eigenvalues --- 0.33518 0.33879 0.34015 0.34127 0.34479 Eigenvalues --- 0.36829 0.37375 0.38976 0.39170 0.59095 Eigenvalues --- 0.60684 0.82827 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D6 D12 1 0.57472 0.55252 0.20429 -0.19758 0.17744 D43 A12 D9 D15 A18 1 -0.17144 -0.15922 -0.15037 0.14701 -0.14609 RFO step: Lambda0=4.655744247D-06 Lambda=-2.83275577D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05229441 RMS(Int)= 0.00145060 Iteration 2 RMS(Cart)= 0.00180525 RMS(Int)= 0.00046643 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00046643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65844 0.00193 0.00000 0.00756 0.00788 2.66632 R2 2.05691 0.00002 0.00000 -0.00035 -0.00035 2.05656 R3 2.62307 0.00051 0.00000 0.00263 0.00247 2.62554 R4 2.05674 0.00006 0.00000 -0.00003 -0.00003 2.05672 R5 2.62435 0.00003 0.00000 0.00389 0.00438 2.62874 R6 2.05338 -0.00003 0.00000 -0.00002 -0.00002 2.05335 R7 2.04927 -0.00015 0.00000 -0.00106 -0.00106 2.04820 R8 4.29024 -0.00013 0.00000 -0.00955 -0.00966 4.28058 R9 2.05326 0.00000 0.00000 0.00066 0.00066 2.05392 R10 2.04930 -0.00008 0.00000 0.00003 0.00003 2.04932 R11 4.28018 -0.00013 0.00000 -0.06161 -0.06169 4.21849 R12 2.05334 -0.00016 0.00000 -0.00078 -0.00078 2.05256 R13 2.04916 -0.00021 0.00000 -0.00141 -0.00141 2.04775 R14 2.62523 0.00318 0.00000 0.00625 0.00592 2.63115 R15 2.04890 -0.00014 0.00000 -0.00070 -0.00070 2.04821 R16 2.05283 -0.00010 0.00000 0.00104 0.00104 2.05387 A1 2.05979 -0.00015 0.00000 0.00006 0.00035 2.06013 A2 2.12851 0.00025 0.00000 0.00189 0.00117 2.12968 A3 2.07211 -0.00005 0.00000 0.00073 0.00104 2.07315 A4 2.06105 -0.00013 0.00000 -0.00316 -0.00325 2.05780 A5 2.12772 0.00018 0.00000 0.00030 0.00025 2.12798 A6 2.07229 -0.00002 0.00000 -0.00007 -0.00008 2.07220 A7 2.09592 0.00016 0.00000 0.00485 0.00520 2.10112 A8 2.10323 0.00019 0.00000 0.01354 0.01312 2.11635 A9 1.79035 -0.00042 0.00000 -0.03460 -0.03533 1.75502 A10 2.00157 -0.00024 0.00000 -0.00881 -0.00896 1.99261 A11 1.81402 0.00024 0.00000 0.01170 0.01218 1.82620 A12 1.47710 -0.00008 0.00000 0.00276 0.00313 1.48022 A13 2.09822 0.00004 0.00000 -0.00440 -0.00437 2.09384 A14 2.10115 0.00027 0.00000 0.01098 0.01100 2.11215 A15 1.77866 -0.00013 0.00000 0.00816 0.00731 1.78597 A16 2.00135 -0.00019 0.00000 -0.01308 -0.01312 1.98823 A17 1.81358 0.00014 0.00000 -0.00300 -0.00242 1.81116 A18 1.49017 -0.00028 0.00000 0.01067 0.01060 1.50076 A19 1.59698 -0.00030 0.00000 -0.02121 -0.02063 1.57635 A20 1.58869 -0.00039 0.00000 0.00190 0.00306 1.59175 A21 1.90388 0.00019 0.00000 -0.00059 -0.00268 1.90119 A22 2.01234 -0.00040 0.00000 -0.00790 -0.00807 2.00428 A23 2.09311 0.00026 0.00000 0.00487 0.00515 2.09827 A24 2.09119 0.00031 0.00000 0.01085 0.01071 2.10190 A25 1.90486 -0.00017 0.00000 0.01187 0.00978 1.91465 A26 1.59697 -0.00007 0.00000 -0.00666 -0.00609 1.59088 A27 1.57748 0.00000 0.00000 0.02092 0.02209 1.59957 A28 2.09072 0.00019 0.00000 0.00459 0.00481 2.09553 A29 2.09663 0.00030 0.00000 -0.00721 -0.00744 2.08919 A30 2.01364 -0.00042 0.00000 -0.00922 -0.00939 2.00425 D1 0.00472 0.00000 0.00000 -0.03231 -0.03234 -0.02762 D2 -2.90947 -0.00013 0.00000 -0.01743 -0.01724 -2.92672 D3 2.91561 0.00025 0.00000 -0.01886 -0.01910 2.89651 D4 0.00141 0.00013 0.00000 -0.00398 -0.00400 -0.00259 D5 -3.00322 -0.00018 0.00000 -0.00678 -0.00651 -3.00973 D6 0.58594 -0.00041 0.00000 -0.02917 -0.02927 0.55667 D7 -1.00507 -0.00011 0.00000 -0.01508 -0.01454 -1.01960 D8 -0.09390 0.00007 0.00000 0.00668 0.00674 -0.08717 D9 -2.78793 -0.00016 0.00000 -0.01572 -0.01602 -2.80395 D10 1.90425 0.00014 0.00000 -0.00162 -0.00128 1.90297 D11 3.00809 0.00017 0.00000 -0.00198 -0.00239 3.00571 D12 -0.58112 0.00042 0.00000 -0.02195 -0.02211 -0.60323 D13 1.01794 0.00007 0.00000 -0.00202 -0.00252 1.01542 D14 0.09531 0.00006 0.00000 0.01337 0.01323 0.10854 D15 2.78928 0.00031 0.00000 -0.00660 -0.00650 2.78279 D16 -1.89485 -0.00004 0.00000 0.01334 0.01310 -1.88175 D17 2.96671 0.00017 0.00000 0.09411 0.09387 3.06058 D18 -1.30338 -0.00025 0.00000 0.08559 0.08529 -1.21809 D19 0.82886 -0.00003 0.00000 0.09802 0.09755 0.92641 D20 -1.12130 0.00026 0.00000 0.08873 0.08873 -1.03257 D21 0.89180 -0.00016 0.00000 0.08022 0.08014 0.97194 D22 3.02404 0.00006 0.00000 0.09264 0.09240 3.11645 D23 0.87065 0.00000 0.00000 0.08038 0.08037 0.95102 D24 2.88375 -0.00042 0.00000 0.07187 0.07178 2.95554 D25 -1.26719 -0.00021 0.00000 0.08429 0.08404 -1.18315 D26 -0.90224 0.00015 0.00000 0.08698 0.08689 -0.81536 D27 1.23324 0.00028 0.00000 0.09210 0.09196 1.32520 D28 -3.03593 -0.00014 0.00000 0.08342 0.08313 -2.95281 D29 -3.09441 0.00010 0.00000 0.08950 0.08952 -3.00490 D30 -0.95893 0.00024 0.00000 0.09462 0.09459 -0.86434 D31 1.05508 -0.00018 0.00000 0.08594 0.08576 1.14084 D32 1.19401 0.00036 0.00000 0.10054 0.10060 1.29461 D33 -2.95369 0.00050 0.00000 0.10566 0.10567 -2.84802 D34 -0.93968 0.00008 0.00000 0.09698 0.09684 -0.84284 D35 0.04068 -0.00013 0.00000 -0.10407 -0.10462 -0.06395 D36 -1.76283 -0.00003 0.00000 -0.10594 -0.10597 -1.86880 D37 1.82263 -0.00010 0.00000 -0.07341 -0.07400 1.74863 D38 -1.76335 -0.00001 0.00000 -0.07946 -0.07947 -1.84282 D39 2.71633 0.00010 0.00000 -0.08133 -0.08082 2.63551 D40 0.01861 0.00002 0.00000 -0.04880 -0.04885 -0.03024 D41 1.83338 -0.00034 0.00000 -0.09684 -0.09738 1.73600 D42 0.02988 -0.00024 0.00000 -0.09871 -0.09873 -0.06886 D43 -2.66785 -0.00031 0.00000 -0.06618 -0.06676 -2.73461 Item Value Threshold Converged? Maximum Force 0.003180 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.189211 0.001800 NO RMS Displacement 0.052331 0.001200 NO Predicted change in Energy=-1.694444D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005696 0.019539 0.019040 2 6 0 0.005933 0.016841 1.429993 3 1 0 0.959524 -0.092386 -0.492873 4 1 0 0.957696 -0.123522 1.938903 5 6 0 -1.166564 -0.096246 -0.717687 6 1 0 -1.127900 -0.214150 -1.797166 7 1 0 -2.104714 0.301227 -0.348026 8 6 0 -1.169054 -0.098986 2.165560 9 1 0 -1.124160 -0.224852 3.244202 10 1 0 -2.095087 0.341269 1.812458 11 6 0 -1.943064 -2.081877 0.047408 12 1 0 -2.849192 -1.960379 -0.539046 13 1 0 -1.143736 -2.613892 -0.454862 14 6 0 -1.997421 -2.040077 1.438062 15 1 0 -1.275162 -2.593912 2.026596 16 1 0 -2.946725 -1.857024 1.934631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410956 0.000000 3 H 1.088287 2.149111 0.000000 4 H 2.147707 1.088367 2.431976 0.000000 5 C 1.389376 2.449503 2.137944 3.401572 0.000000 6 H 2.153661 3.428337 2.464417 4.279736 1.086587 7 H 2.160536 2.774357 3.092809 3.845622 1.083863 8 C 2.449824 1.391067 3.405606 2.138934 2.883249 9 H 3.426073 2.151019 4.280773 2.459308 3.964203 10 H 2.780854 2.160050 3.851396 3.090550 2.730422 11 C 2.866081 3.180369 3.560196 3.978356 2.265183 12 H 3.518795 3.992274 4.242387 4.899660 2.517567 13 H 2.912171 3.434411 3.283770 4.043275 2.531431 14 C 3.204391 2.871307 4.033055 3.557631 3.019281 15 H 3.535676 2.968698 4.195137 3.331091 3.712306 16 H 3.988455 3.533302 4.926003 4.271949 3.647479 6 7 8 9 10 6 H 0.000000 7 H 1.822028 0.000000 8 C 3.964613 2.711779 0.000000 9 H 5.041381 3.760632 1.086889 0.000000 10 H 3.778006 2.160877 1.084455 1.820188 0.000000 11 C 2.748699 2.421091 3.002918 3.786640 3.001691 12 H 2.755907 2.388638 3.688162 4.505636 3.375770 13 H 2.749689 3.071288 3.632080 4.403519 3.844319 14 C 3.815335 2.946749 2.232326 2.705507 2.412575 15 H 4.506229 3.835207 2.501045 2.667923 3.055064 16 H 4.464691 3.252315 2.510805 2.775015 2.360658 11 12 13 14 15 11 C 0.000000 12 H 1.086166 0.000000 13 H 1.083624 1.828318 0.000000 14 C 1.392344 2.154257 2.154346 0.000000 15 H 2.150688 3.075947 2.485016 1.083864 0.000000 16 H 2.149303 2.477755 3.087603 1.086861 1.829093 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.347597 -0.646996 0.285706 2 6 0 1.274678 0.762014 0.298762 3 1 0 1.932799 -1.136148 1.062004 4 1 0 1.786074 1.291090 1.100695 5 6 0 0.510267 -1.420689 -0.508425 6 1 0 0.503681 -2.502688 -0.408893 7 1 0 0.153478 -1.061023 -1.466601 8 6 0 0.361303 1.458621 -0.485810 9 1 0 0.244304 2.531773 -0.359389 10 1 0 0.080652 1.098624 -1.469518 11 6 0 -1.516036 -0.762865 0.261260 12 1 0 -2.006730 -1.368901 -0.494847 13 1 0 -1.345278 -1.264596 1.206431 14 6 0 -1.591845 0.626227 0.203836 15 1 0 -1.544017 1.210784 1.115301 16 1 0 -2.120747 1.103206 -0.617152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3071004 3.5167543 2.2781141 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2243639380 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913237. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.494355905 A.U. after 13 cycles Convg = 0.9612D-08 -V/T = 2.0063 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 0.000034395 0.001926689 0.003684361 2 6 -0.000244080 -0.000008679 -0.003634977 3 1 -0.000009326 -0.000205902 -0.000021737 4 1 0.000046517 0.000630836 0.000099879 5 6 -0.000564970 -0.002388109 0.000865671 6 1 0.000611968 -0.000094434 -0.000070895 7 1 0.000337188 0.000838201 0.000584845 8 6 0.000135700 -0.000852948 -0.000068261 9 1 0.000373802 -0.000082192 0.000040814 10 1 0.000311530 0.000279139 -0.000992199 11 6 -0.000550418 0.001398092 -0.003313283 12 1 -0.000181894 0.000193404 0.000129474 13 1 -0.000223983 -0.001136620 0.000464741 14 6 -0.000346172 0.000283634 0.002328685 15 1 0.000378729 0.000149128 0.000034123 16 1 -0.000108988 -0.000930239 -0.000131242 ------------------------------------------------------------------- Cartesian Forces: Max 0.003684361 RMS 0.001145237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004118608 RMS 0.000658885 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03608 0.00189 0.00887 0.01247 0.01590 Eigenvalues --- 0.01794 0.01990 0.02160 0.02944 0.03038 Eigenvalues --- 0.03078 0.03991 0.04050 0.04123 0.04899 Eigenvalues --- 0.05131 0.05467 0.06041 0.06470 0.07155 Eigenvalues --- 0.08128 0.08517 0.12115 0.12381 0.12920 Eigenvalues --- 0.13202 0.16531 0.17031 0.32091 0.32235 Eigenvalues --- 0.33539 0.33880 0.34051 0.34127 0.34732 Eigenvalues --- 0.36830 0.37376 0.38976 0.39170 0.59112 Eigenvalues --- 0.60691 0.82618 Eigenvectors required to have negative eigenvalues: R11 R8 D39 D12 D6 1 -0.57983 -0.54158 -0.22096 -0.18878 0.18777 D43 D9 D15 D36 A12 1 0.17847 0.16368 -0.15967 -0.12959 0.12389 RFO step: Lambda0=5.753123104D-05 Lambda=-4.08013010D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02931877 RMS(Int)= 0.00043205 Iteration 2 RMS(Cart)= 0.00053746 RMS(Int)= 0.00013498 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66632 -0.00412 0.00000 -0.00527 -0.00517 2.66115 R2 2.05656 0.00002 0.00000 0.00028 0.00028 2.05685 R3 2.62554 -0.00006 0.00000 -0.00157 -0.00162 2.62392 R4 2.05672 0.00001 0.00000 0.00015 0.00015 2.05687 R5 2.62874 -0.00044 0.00000 -0.00451 -0.00435 2.62439 R6 2.05335 0.00010 0.00000 0.00009 0.00009 2.05344 R7 2.04820 0.00022 0.00000 0.00061 0.00061 2.04881 R8 4.28058 -0.00035 0.00000 0.00077 0.00072 4.28130 R9 2.05392 0.00007 0.00000 -0.00042 -0.00042 2.05350 R10 2.04932 0.00017 0.00000 -0.00035 -0.00035 2.04897 R11 4.21849 0.00030 0.00000 0.05805 0.05803 4.27652 R12 2.05256 0.00011 0.00000 0.00038 0.00038 2.05294 R13 2.04775 0.00018 0.00000 0.00079 0.00079 2.04854 R14 2.63115 0.00177 0.00000 -0.00265 -0.00276 2.62839 R15 2.04821 0.00019 0.00000 0.00035 0.00035 2.04855 R16 2.05387 -0.00012 0.00000 -0.00076 -0.00076 2.05311 A1 2.06013 0.00013 0.00000 -0.00053 -0.00043 2.05970 A2 2.12968 -0.00029 0.00000 0.00004 -0.00021 2.12947 A3 2.07315 0.00012 0.00000 -0.00098 -0.00087 2.07228 A4 2.05780 0.00021 0.00000 0.00194 0.00191 2.05972 A5 2.12798 -0.00036 0.00000 0.00072 0.00066 2.12864 A6 2.07220 0.00018 0.00000 0.00031 0.00029 2.07249 A7 2.10112 -0.00047 0.00000 -0.00431 -0.00422 2.09690 A8 2.11635 -0.00051 0.00000 -0.00874 -0.00897 2.10738 A9 1.75502 0.00192 0.00000 0.02499 0.02482 1.77984 A10 1.99261 0.00054 0.00000 0.00539 0.00532 1.99793 A11 1.82620 -0.00068 0.00000 -0.00812 -0.00800 1.81820 A12 1.48022 -0.00025 0.00000 0.00037 0.00053 1.48075 A13 2.09384 -0.00039 0.00000 0.00269 0.00269 2.09653 A14 2.11215 -0.00051 0.00000 -0.00619 -0.00626 2.10589 A15 1.78597 0.00177 0.00000 -0.00204 -0.00228 1.78369 A16 1.98823 0.00060 0.00000 0.00933 0.00933 1.99756 A17 1.81116 -0.00047 0.00000 0.00568 0.00582 1.81697 A18 1.50076 -0.00073 0.00000 -0.01766 -0.01769 1.48307 A19 1.57635 0.00054 0.00000 0.00838 0.00852 1.58487 A20 1.59175 0.00089 0.00000 -0.00011 0.00025 1.59200 A21 1.90119 -0.00104 0.00000 0.00389 0.00331 1.90451 A22 2.00428 0.00017 0.00000 0.00436 0.00430 2.00858 A23 2.09827 0.00011 0.00000 -0.00258 -0.00249 2.09577 A24 2.10190 -0.00040 0.00000 -0.00644 -0.00650 2.09539 A25 1.91465 -0.00084 0.00000 -0.00721 -0.00777 1.90687 A26 1.59088 0.00037 0.00000 0.00033 0.00047 1.59135 A27 1.59957 0.00061 0.00000 -0.01068 -0.01034 1.58923 A28 2.09553 0.00012 0.00000 -0.00121 -0.00119 2.09434 A29 2.08919 -0.00013 0.00000 0.00500 0.00492 2.09411 A30 2.00425 -0.00002 0.00000 0.00451 0.00444 2.00869 D1 -0.02762 0.00030 0.00000 0.02413 0.02412 -0.00350 D2 -2.92672 0.00014 0.00000 0.01005 0.01008 -2.91663 D3 2.89651 0.00012 0.00000 0.01619 0.01615 2.91266 D4 -0.00259 -0.00005 0.00000 0.00211 0.00211 -0.00048 D5 -3.00973 -0.00027 0.00000 0.00036 0.00042 -3.00932 D6 0.55667 0.00082 0.00000 0.02030 0.02022 0.57689 D7 -1.01960 0.00005 0.00000 0.00632 0.00646 -1.01314 D8 -0.08717 -0.00046 0.00000 -0.00758 -0.00756 -0.09472 D9 -2.80395 0.00064 0.00000 0.01236 0.01224 -2.79171 D10 1.90297 -0.00013 0.00000 -0.00161 -0.00151 1.90145 D11 3.00571 0.00030 0.00000 0.00277 0.00268 3.00839 D12 -0.60323 -0.00029 0.00000 0.01963 0.01959 -0.58364 D13 1.01542 -0.00020 0.00000 -0.00422 -0.00431 1.01110 D14 0.10854 0.00013 0.00000 -0.01164 -0.01168 0.09686 D15 2.78279 -0.00046 0.00000 0.00521 0.00523 2.78802 D16 -1.88175 -0.00037 0.00000 -0.01863 -0.01867 -1.90042 D17 3.06058 -0.00028 0.00000 -0.05011 -0.05018 3.01040 D18 -1.21809 -0.00008 0.00000 -0.04554 -0.04563 -1.26372 D19 0.92641 -0.00039 0.00000 -0.05162 -0.05178 0.87463 D20 -1.03257 -0.00021 0.00000 -0.04695 -0.04695 -1.07952 D21 0.97194 -0.00001 0.00000 -0.04238 -0.04240 0.92954 D22 3.11645 -0.00032 0.00000 -0.04846 -0.04855 3.06790 D23 0.95102 0.00027 0.00000 -0.04142 -0.04144 0.90958 D24 2.95554 0.00047 0.00000 -0.03684 -0.03690 2.91864 D25 -1.18315 0.00016 0.00000 -0.04292 -0.04304 -1.22619 D26 -0.81536 0.00011 0.00000 -0.04134 -0.04135 -0.85671 D27 1.32520 0.00019 0.00000 -0.04433 -0.04438 1.28082 D28 -2.95281 0.00020 0.00000 -0.04018 -0.04027 -2.99308 D29 -3.00490 -0.00005 0.00000 -0.04593 -0.04591 -3.05081 D30 -0.86434 0.00003 0.00000 -0.04893 -0.04894 -0.91328 D31 1.14084 0.00004 0.00000 -0.04478 -0.04483 1.09601 D32 1.29461 -0.00048 0.00000 -0.05154 -0.05148 1.24313 D33 -2.84802 -0.00040 0.00000 -0.05454 -0.05451 -2.90253 D34 -0.84284 -0.00039 0.00000 -0.05038 -0.05040 -0.89324 D35 -0.06395 0.00018 0.00000 0.05392 0.05373 -0.01022 D36 -1.86880 0.00022 0.00000 0.05901 0.05900 -1.80980 D37 1.74863 0.00031 0.00000 0.03814 0.03796 1.78659 D38 -1.84282 0.00014 0.00000 0.04206 0.04204 -1.80079 D39 2.63551 0.00018 0.00000 0.04716 0.04730 2.68281 D40 -0.03024 0.00027 0.00000 0.02628 0.02627 -0.00397 D41 1.73600 0.00039 0.00000 0.05328 0.05310 1.78910 D42 -0.06886 0.00044 0.00000 0.05838 0.05837 -0.01049 D43 -2.73461 0.00053 0.00000 0.03750 0.03734 -2.69727 Item Value Threshold Converged? Maximum Force 0.004119 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 0.106551 0.001800 NO RMS Displacement 0.029273 0.001200 NO Predicted change in Energy=-1.886259D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014521 0.022157 0.028976 2 6 0 0.005403 0.032578 1.437129 3 1 0 0.971863 -0.096279 -0.475171 4 1 0 0.955720 -0.081630 1.955365 5 6 0 -1.151517 -0.107659 -0.713646 6 1 0 -1.100585 -0.235606 -1.791520 7 1 0 -2.086561 0.307063 -0.354266 8 6 0 -1.171031 -0.085879 2.165579 9 1 0 -1.134590 -0.198827 3.245743 10 1 0 -2.098858 0.329867 1.788841 11 6 0 -1.972414 -2.079828 0.040978 12 1 0 -2.891828 -1.928411 -0.517545 13 1 0 -1.200121 -2.629082 -0.485358 14 6 0 -1.990820 -2.063407 1.431644 15 1 0 -1.238154 -2.608182 1.990098 16 1 0 -2.924957 -1.895300 1.960344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408221 0.000000 3 H 1.088437 2.146518 0.000000 4 H 2.146533 1.088446 2.430634 0.000000 5 C 1.388518 2.446214 2.136759 3.400698 0.000000 6 H 2.150374 3.423347 2.459111 4.276827 1.086635 7 H 2.154667 2.767806 3.087274 3.839395 1.084185 8 C 2.445870 1.388766 3.400833 2.137119 2.879374 9 H 3.422993 2.150400 4.277016 2.459311 3.960475 10 H 2.767342 2.154066 3.838839 3.086667 2.711333 11 C 2.892473 3.212983 3.587429 4.028852 2.265564 12 H 3.542635 4.007515 4.276284 4.932496 2.526316 13 H 2.961244 3.497668 3.336571 4.134524 2.532203 14 C 3.215346 2.894493 4.035223 3.589404 3.021861 15 H 3.511962 2.970829 4.155885 3.346305 3.683796 16 H 4.005915 3.546474 4.934918 4.283583 3.673006 6 7 8 9 10 6 H 0.000000 7 H 1.825469 0.000000 8 C 3.960557 2.709653 0.000000 9 H 5.037512 3.757956 1.086664 0.000000 10 H 3.759693 2.143263 1.084270 1.825348 0.000000 11 C 2.742132 2.422085 3.021916 3.809282 2.979538 12 H 2.774374 2.381692 3.681742 4.499076 3.323859 13 H 2.728497 3.069839 3.673717 4.453262 3.838632 14 C 3.810795 2.969472 2.263036 2.738748 2.422194 15 H 4.466394 3.835947 2.529290 2.718889 3.068135 16 H 4.489922 3.303138 2.528316 2.781310 2.379752 11 12 13 14 15 11 C 0.000000 12 H 1.086369 0.000000 13 H 1.084042 1.831352 0.000000 14 C 1.390884 2.151599 2.149439 0.000000 15 H 2.148806 3.079773 2.475836 1.084047 0.000000 16 H 2.150663 2.478332 3.081388 1.086460 1.831500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323714 -0.701125 0.289425 2 6 0 1.319953 0.707089 0.291801 3 1 0 1.882176 -1.212153 1.071516 4 1 0 1.872942 1.218456 1.077563 5 6 0 0.445906 -1.438148 -0.494305 6 1 0 0.389612 -2.517590 -0.382895 7 1 0 0.122174 -1.068894 -1.460901 8 6 0 0.437978 1.441212 -0.490410 9 1 0 0.374852 2.519894 -0.375088 10 1 0 0.122650 1.074369 -1.460788 11 6 0 -1.568226 -0.699445 0.233959 12 1 0 -2.072743 -1.250888 -0.554438 13 1 0 -1.452892 -1.236092 1.168761 14 6 0 -1.573732 0.691401 0.225227 15 1 0 -1.472402 1.239629 1.154924 16 1 0 -2.079929 1.227365 -0.572835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3249534 3.4707450 2.2583203 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8750114545 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913244. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.494553108 A.U. after 12 cycles Convg = 0.9765D-08 -V/T = 2.0062 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 0.000082712 0.000165353 -0.000068509 2 6 -0.000102679 -0.000172251 0.000086294 3 1 0.000011464 -0.000026834 0.000014560 4 1 0.000014560 0.000054739 -0.000023805 5 6 0.000087833 0.000002683 -0.000000112 6 1 0.000041444 0.000002031 -0.000016531 7 1 -0.000048291 -0.000064630 0.000043766 8 6 0.000173896 0.000256302 0.000023401 9 1 0.000025303 -0.000013013 0.000005925 10 1 -0.000107444 -0.000200812 -0.000061813 11 6 -0.000113814 0.000027161 -0.001402828 12 1 0.000118200 0.000070286 -0.000099440 13 1 -0.000126615 -0.000019037 -0.000139406 14 6 -0.000183031 -0.000252835 0.001259289 15 1 -0.000018315 0.000208238 0.000235270 16 1 0.000144776 -0.000037381 0.000143937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001402828 RMS 0.000293475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001577780 RMS 0.000183660 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03412 0.00206 0.00912 0.01199 0.01591 Eigenvalues --- 0.01811 0.01984 0.02154 0.02943 0.03010 Eigenvalues --- 0.03084 0.04014 0.04084 0.04114 0.04924 Eigenvalues --- 0.05132 0.05491 0.06057 0.06507 0.07145 Eigenvalues --- 0.08122 0.08466 0.12113 0.12400 0.12933 Eigenvalues --- 0.13208 0.16514 0.17039 0.32098 0.32235 Eigenvalues --- 0.33544 0.33880 0.34059 0.34127 0.34837 Eigenvalues --- 0.36829 0.37375 0.38973 0.39170 0.59122 Eigenvalues --- 0.60675 0.82065 Eigenvectors required to have negative eigenvalues: R11 R8 D39 D12 D6 1 -0.58804 -0.54263 -0.21166 -0.19611 0.19254 D43 D9 D15 A12 A18 1 0.16918 0.16368 -0.16026 0.13063 0.12764 RFO step: Lambda0=2.618253849D-08 Lambda=-1.15092323D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00610592 RMS(Int)= 0.00002002 Iteration 2 RMS(Cart)= 0.00002497 RMS(Int)= 0.00000644 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66115 0.00009 0.00000 -0.00007 -0.00007 2.66108 R2 2.05685 0.00001 0.00000 -0.00004 -0.00004 2.05681 R3 2.62392 0.00005 0.00000 0.00042 0.00042 2.62434 R4 2.05687 0.00000 0.00000 -0.00005 -0.00005 2.05681 R5 2.62439 -0.00001 0.00000 0.00020 0.00020 2.62459 R6 2.05344 0.00002 0.00000 0.00007 0.00007 2.05351 R7 2.04881 0.00003 0.00000 0.00015 0.00015 2.04896 R8 4.28130 0.00002 0.00000 -0.00177 -0.00178 4.27952 R9 2.05350 0.00001 0.00000 0.00004 0.00004 2.05354 R10 2.04897 0.00004 0.00000 0.00005 0.00005 2.04903 R11 4.27652 0.00001 0.00000 -0.00222 -0.00222 4.27429 R12 2.05294 -0.00004 0.00000 -0.00006 -0.00006 2.05288 R13 2.04854 -0.00001 0.00000 0.00002 0.00002 2.04856 R14 2.62839 0.00158 0.00000 0.00210 0.00210 2.63049 R15 2.04855 0.00000 0.00000 0.00003 0.00003 2.04859 R16 2.05311 -0.00006 0.00000 -0.00026 -0.00026 2.05285 A1 2.05970 0.00000 0.00000 0.00015 0.00015 2.05985 A2 2.12947 -0.00002 0.00000 -0.00063 -0.00064 2.12883 A3 2.07228 0.00003 0.00000 0.00037 0.00037 2.07265 A4 2.05972 -0.00005 0.00000 0.00018 0.00018 2.05990 A5 2.12864 0.00008 0.00000 0.00005 0.00005 2.12869 A6 2.07249 -0.00001 0.00000 0.00010 0.00010 2.07259 A7 2.09690 -0.00002 0.00000 -0.00037 -0.00037 2.09653 A8 2.10738 -0.00003 0.00000 -0.00035 -0.00035 2.10704 A9 1.77984 0.00020 0.00000 0.00284 0.00283 1.78267 A10 1.99793 0.00003 0.00000 0.00014 0.00014 1.99807 A11 1.81820 -0.00008 0.00000 -0.00050 -0.00049 1.81771 A12 1.48075 -0.00011 0.00000 -0.00120 -0.00120 1.47956 A13 2.09653 -0.00002 0.00000 -0.00003 -0.00002 2.09651 A14 2.10589 0.00003 0.00000 0.00090 0.00090 2.10679 A15 1.78369 0.00018 0.00000 -0.00096 -0.00097 1.78272 A16 1.99756 0.00003 0.00000 0.00018 0.00018 1.99774 A17 1.81697 -0.00008 0.00000 -0.00016 -0.00015 1.81682 A18 1.48307 -0.00019 0.00000 -0.00123 -0.00122 1.48185 A19 1.58487 0.00002 0.00000 0.00229 0.00231 1.58718 A20 1.59200 0.00003 0.00000 -0.00169 -0.00168 1.59032 A21 1.90451 -0.00015 0.00000 0.00049 0.00046 1.90497 A22 2.00858 -0.00011 0.00000 -0.00078 -0.00078 2.00780 A23 2.09577 0.00011 0.00000 0.00024 0.00024 2.09602 A24 2.09539 0.00004 0.00000 0.00001 0.00001 2.09541 A25 1.90687 -0.00018 0.00000 -0.00085 -0.00088 1.90600 A26 1.59135 -0.00003 0.00000 0.00073 0.00075 1.59209 A27 1.58923 0.00000 0.00000 -0.00320 -0.00319 1.58604 A28 2.09434 0.00012 0.00000 0.00050 0.00050 2.09484 A29 2.09411 0.00012 0.00000 0.00171 0.00170 2.09582 A30 2.00869 -0.00016 0.00000 -0.00085 -0.00085 2.00784 D1 -0.00350 0.00005 0.00000 0.00292 0.00292 -0.00058 D2 -2.91663 -0.00004 0.00000 0.00124 0.00124 -2.91539 D3 2.91266 0.00009 0.00000 0.00237 0.00236 2.91502 D4 -0.00048 0.00000 0.00000 0.00069 0.00069 0.00021 D5 -3.00932 -0.00007 0.00000 0.00080 0.00080 -3.00852 D6 0.57689 -0.00004 0.00000 0.00228 0.00228 0.57917 D7 -1.01314 -0.00003 0.00000 0.00207 0.00208 -1.01106 D8 -0.09472 -0.00003 0.00000 0.00021 0.00021 -0.09451 D9 -2.79171 -0.00001 0.00000 0.00170 0.00169 -2.79001 D10 1.90145 0.00001 0.00000 0.00149 0.00149 1.90295 D11 3.00839 0.00007 0.00000 0.00056 0.00056 3.00894 D12 -0.58364 0.00016 0.00000 0.00330 0.00330 -0.58034 D13 1.01110 0.00005 0.00000 0.00148 0.00147 1.01257 D14 0.09686 -0.00001 0.00000 -0.00114 -0.00114 0.09572 D15 2.78802 0.00008 0.00000 0.00160 0.00160 2.78962 D16 -1.90042 -0.00003 0.00000 -0.00022 -0.00023 -1.90065 D17 3.01040 0.00000 0.00000 -0.01005 -0.01005 3.00035 D18 -1.26372 -0.00011 0.00000 -0.01081 -0.01081 -1.27453 D19 0.87463 -0.00009 0.00000 -0.01139 -0.01139 0.86324 D20 -1.07952 0.00004 0.00000 -0.00937 -0.00937 -1.08889 D21 0.92954 -0.00007 0.00000 -0.01013 -0.01013 0.91941 D22 3.06790 -0.00005 0.00000 -0.01071 -0.01071 3.05719 D23 0.90958 0.00005 0.00000 -0.00952 -0.00952 0.90006 D24 2.91864 -0.00006 0.00000 -0.01028 -0.01028 2.90836 D25 -1.22619 -0.00004 0.00000 -0.01086 -0.01086 -1.23705 D26 -0.85671 0.00004 0.00000 -0.01120 -0.01120 -0.86790 D27 1.28082 0.00011 0.00000 -0.01056 -0.01056 1.27026 D28 -2.99308 -0.00005 0.00000 -0.01149 -0.01149 -3.00456 D29 -3.05081 0.00002 0.00000 -0.01066 -0.01065 -3.06146 D30 -0.91328 0.00009 0.00000 -0.01001 -0.01001 -0.92329 D31 1.09601 -0.00007 0.00000 -0.01094 -0.01094 1.08507 D32 1.24313 0.00004 0.00000 -0.01055 -0.01055 1.23259 D33 -2.90253 0.00011 0.00000 -0.00990 -0.00990 -2.91243 D34 -0.89324 -0.00005 0.00000 -0.01083 -0.01083 -0.90407 D35 -0.01022 0.00004 0.00000 0.01273 0.01273 0.00251 D36 -1.80980 0.00014 0.00000 0.01214 0.01214 -1.79766 D37 1.78659 -0.00002 0.00000 0.00898 0.00897 1.79557 D38 -1.80079 0.00007 0.00000 0.00941 0.00941 -1.79138 D39 2.68281 0.00017 0.00000 0.00881 0.00882 2.69164 D40 -0.00397 0.00000 0.00000 0.00566 0.00565 0.00168 D41 1.78910 -0.00001 0.00000 0.01094 0.01094 1.80004 D42 -0.01049 0.00010 0.00000 0.01035 0.01035 -0.00014 D43 -2.69727 -0.00007 0.00000 0.00719 0.00718 -2.69009 Item Value Threshold Converged? Maximum Force 0.001578 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.021054 0.001800 NO RMS Displacement 0.006106 0.001200 NO Predicted change in Energy=-5.761050D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016518 0.021331 0.030302 2 6 0 0.004115 0.033316 1.438381 3 1 0 0.974896 -0.098059 -0.471606 4 1 0 0.953395 -0.077923 1.959100 5 6 0 -1.148424 -0.109527 -0.714267 6 1 0 -1.095213 -0.239473 -1.791829 7 1 0 -2.083589 0.307485 -0.357629 8 6 0 -1.173969 -0.085298 2.164339 9 1 0 -1.139888 -0.196488 3.244784 10 1 0 -2.102369 0.326301 1.784389 11 6 0 -1.977370 -2.077279 0.040271 12 1 0 -2.899698 -1.920990 -0.512010 13 1 0 -1.211262 -2.628758 -0.492759 14 6 0 -1.986699 -2.065050 1.432180 15 1 0 -1.227682 -2.607283 1.984514 16 1 0 -2.916690 -1.900733 1.969033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408184 0.000000 3 H 1.088418 2.146562 0.000000 4 H 2.146590 1.088418 2.430885 0.000000 5 C 1.388740 2.445944 2.137172 3.400813 0.000000 6 H 2.150378 3.423038 2.459337 4.276957 1.086673 7 H 2.154722 2.767549 3.087360 3.839146 1.084262 8 C 2.445964 1.388872 3.400881 2.137253 2.878821 9 H 3.423100 2.150499 4.277097 2.459446 3.960015 10 H 2.767582 2.154724 3.839161 3.087331 2.709841 11 C 2.894798 3.214903 3.590989 4.033449 2.264624 12 H 3.545565 4.006927 4.282194 4.934532 2.527700 13 H 2.967155 3.506149 3.344275 4.147784 2.529730 14 C 3.214207 2.892494 4.032927 3.587544 3.022252 15 H 3.503796 2.964514 4.144886 3.339970 3.678108 16 H 4.007084 3.543055 4.934653 4.277884 3.679033 6 7 8 9 10 6 H 0.000000 7 H 1.825645 0.000000 8 C 3.959954 2.709614 0.000000 9 H 5.036995 3.757917 1.086686 0.000000 10 H 3.758164 2.142183 1.084298 1.825495 0.000000 11 C 2.740861 2.420063 3.020779 3.808891 2.972333 12 H 2.778777 2.378228 3.675697 4.492698 3.310513 13 H 2.722082 3.066062 3.678417 4.459850 3.835603 14 C 3.810736 2.973504 2.261859 2.737544 2.419915 15 H 4.459242 3.835894 2.528958 2.721749 3.067742 16 H 4.496849 3.314158 2.524089 2.772907 2.378422 11 12 13 14 15 11 C 0.000000 12 H 1.086337 0.000000 13 H 1.084054 1.830880 0.000000 14 C 1.391994 2.152717 2.150456 0.000000 15 H 2.150120 3.082088 2.477421 1.084065 0.000000 16 H 2.152583 2.481184 3.082033 1.086322 1.830902 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323869 -0.701442 0.290444 2 6 0 1.320593 0.706738 0.289897 3 1 0 1.882179 -1.211169 1.073465 4 1 0 1.876055 1.219708 1.072827 5 6 0 0.444804 -1.439158 -0.491616 6 1 0 0.387445 -2.518307 -0.377569 7 1 0 0.122575 -1.071886 -1.459554 8 6 0 0.437781 1.439654 -0.492690 9 1 0 0.375607 2.518674 -0.379832 10 1 0 0.118084 1.070292 -1.460713 11 6 0 -1.570277 -0.698528 0.229102 12 1 0 -2.074199 -1.242795 -0.564601 13 1 0 -1.460819 -1.242345 1.160474 14 6 0 -1.571259 0.693465 0.230472 15 1 0 -1.462656 1.235074 1.163243 16 1 0 -2.077333 1.238385 -0.561391 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3255288 3.4713926 2.2583090 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8742934511 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=4913244. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.494559359 A.U. after 10 cycles Convg = 0.7634D-08 -V/T = 2.0062 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 -0.000069660 0.000023601 0.000045510 2 6 -0.000090292 0.000022177 -0.000015351 3 1 0.000008495 -0.000006754 0.000001407 4 1 0.000011882 0.000016787 -0.000003995 5 6 0.000047107 -0.000017365 -0.000001803 6 1 0.000002669 0.000023599 0.000002392 7 1 0.000011781 -0.000030557 0.000004195 8 6 0.000110173 0.000002793 -0.000017223 9 1 0.000024743 0.000024842 -0.000004684 10 1 0.000011228 -0.000048175 -0.000014733 11 6 0.000053514 0.000007552 -0.000599287 12 1 0.000017671 0.000000541 -0.000011819 13 1 -0.000062829 0.000012403 -0.000064020 14 6 -0.000003323 -0.000023060 0.000564850 15 1 -0.000073584 0.000021734 0.000095792 16 1 0.000000424 -0.000030118 0.000018769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599287 RMS 0.000124507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000646542 RMS 0.000075313 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03396 0.00253 0.00963 0.01177 0.01592 Eigenvalues --- 0.01807 0.01980 0.02155 0.02930 0.02994 Eigenvalues --- 0.03082 0.04012 0.04096 0.04128 0.04946 Eigenvalues --- 0.05133 0.05508 0.06066 0.06530 0.07138 Eigenvalues --- 0.08117 0.08435 0.12108 0.12402 0.12937 Eigenvalues --- 0.13209 0.16456 0.17039 0.32098 0.32235 Eigenvalues --- 0.33547 0.33880 0.34060 0.34127 0.34856 Eigenvalues --- 0.36829 0.37375 0.38969 0.39170 0.59124 Eigenvalues --- 0.60666 0.81142 Eigenvectors required to have negative eigenvalues: R11 R8 D39 D12 D6 1 0.58628 0.54553 0.20716 0.19695 -0.19584 D43 D9 D15 A12 A18 1 -0.16967 -0.16586 0.16080 -0.13321 -0.12872 RFO step: Lambda0=2.020777978D-08 Lambda=-1.05856899D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070968 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66108 -0.00002 0.00000 -0.00016 -0.00016 2.66092 R2 2.05681 0.00001 0.00000 0.00004 0.00004 2.05685 R3 2.62434 -0.00003 0.00000 -0.00013 -0.00013 2.62421 R4 2.05681 0.00001 0.00000 0.00003 0.00003 2.05684 R5 2.62459 -0.00007 0.00000 -0.00025 -0.00025 2.62434 R6 2.05351 -0.00001 0.00000 -0.00002 -0.00002 2.05349 R7 2.04896 -0.00002 0.00000 -0.00007 -0.00007 2.04889 R8 4.27952 -0.00001 0.00000 0.00040 0.00040 4.27992 R9 2.05354 -0.00001 0.00000 -0.00004 -0.00004 2.05350 R10 2.04903 -0.00002 0.00000 -0.00010 -0.00010 2.04893 R11 4.27429 0.00003 0.00000 0.00107 0.00107 4.27537 R12 2.05288 -0.00001 0.00000 -0.00003 -0.00003 2.05285 R13 2.04856 -0.00002 0.00000 -0.00003 -0.00003 2.04854 R14 2.63049 0.00065 0.00000 0.00065 0.00065 2.63114 R15 2.04859 -0.00001 0.00000 -0.00001 -0.00001 2.04858 R16 2.05285 0.00000 0.00000 0.00003 0.00003 2.05288 A1 2.05985 -0.00002 0.00000 -0.00015 -0.00015 2.05970 A2 2.12883 0.00003 0.00000 0.00038 0.00038 2.12922 A3 2.07265 -0.00001 0.00000 -0.00015 -0.00015 2.07250 A4 2.05990 -0.00001 0.00000 -0.00009 -0.00009 2.05980 A5 2.12869 0.00001 0.00000 0.00011 0.00011 2.12880 A6 2.07259 0.00000 0.00000 0.00002 0.00002 2.07261 A7 2.09653 0.00001 0.00000 -0.00013 -0.00013 2.09640 A8 2.10704 -0.00002 0.00000 -0.00001 -0.00001 2.10702 A9 1.78267 0.00007 0.00000 0.00045 0.00045 1.78312 A10 1.99807 0.00001 0.00000 0.00004 0.00004 1.99811 A11 1.81771 -0.00002 0.00000 0.00033 0.00033 1.81803 A12 1.47956 -0.00003 0.00000 -0.00060 -0.00060 1.47896 A13 2.09651 0.00000 0.00000 0.00000 0.00000 2.09651 A14 2.10679 -0.00003 0.00000 -0.00039 -0.00039 2.10640 A15 1.78272 0.00009 0.00000 0.00058 0.00058 1.78330 A16 1.99774 0.00002 0.00000 0.00019 0.00019 1.99794 A17 1.81682 -0.00002 0.00000 0.00062 0.00062 1.81744 A18 1.48185 -0.00005 0.00000 -0.00085 -0.00085 1.48099 A19 1.58718 0.00001 0.00000 -0.00020 -0.00020 1.58698 A20 1.59032 0.00001 0.00000 0.00014 0.00014 1.59046 A21 1.90497 -0.00005 0.00000 0.00022 0.00022 1.90518 A22 2.00780 -0.00004 0.00000 -0.00013 -0.00013 2.00767 A23 2.09602 0.00001 0.00000 -0.00025 -0.00025 2.09576 A24 2.09541 0.00003 0.00000 0.00030 0.00030 2.09571 A25 1.90600 -0.00010 0.00000 -0.00032 -0.00032 1.90568 A26 1.59209 0.00002 0.00000 0.00037 0.00037 1.59246 A27 1.58604 0.00006 0.00000 0.00012 0.00012 1.58617 A28 2.09484 0.00005 0.00000 0.00031 0.00031 2.09515 A29 2.09582 0.00001 0.00000 -0.00007 -0.00007 2.09575 A30 2.00784 -0.00005 0.00000 -0.00034 -0.00034 2.00751 D1 -0.00058 0.00001 0.00000 0.00010 0.00010 -0.00048 D2 -2.91539 -0.00002 0.00000 -0.00009 -0.00009 -2.91548 D3 2.91502 0.00004 0.00000 0.00052 0.00052 2.91554 D4 0.00021 0.00001 0.00000 0.00033 0.00033 0.00055 D5 -3.00852 -0.00005 0.00000 -0.00028 -0.00028 -3.00880 D6 0.57917 -0.00002 0.00000 -0.00004 -0.00004 0.57912 D7 -1.01106 -0.00002 0.00000 0.00040 0.00040 -1.01066 D8 -0.09451 -0.00002 0.00000 0.00015 0.00015 -0.09436 D9 -2.79001 0.00000 0.00000 0.00038 0.00038 -2.78963 D10 1.90295 0.00000 0.00000 0.00082 0.00082 1.90377 D11 3.00894 0.00006 0.00000 0.00052 0.00052 3.00946 D12 -0.58034 0.00003 0.00000 0.00007 0.00007 -0.58028 D13 1.01257 0.00002 0.00000 -0.00069 -0.00069 1.01189 D14 0.09572 0.00003 0.00000 0.00034 0.00034 0.09606 D15 2.78962 0.00000 0.00000 -0.00011 -0.00011 2.78951 D16 -1.90065 -0.00001 0.00000 -0.00086 -0.00086 -1.90151 D17 3.00035 -0.00002 0.00000 -0.00119 -0.00119 2.99916 D18 -1.27453 -0.00006 0.00000 -0.00132 -0.00132 -1.27585 D19 0.86324 -0.00003 0.00000 -0.00088 -0.00088 0.86236 D20 -1.08889 0.00001 0.00000 -0.00098 -0.00098 -1.08987 D21 0.91941 -0.00003 0.00000 -0.00111 -0.00111 0.91830 D22 3.05719 0.00000 0.00000 -0.00067 -0.00067 3.05652 D23 0.90006 0.00001 0.00000 -0.00107 -0.00107 0.89899 D24 2.90836 -0.00003 0.00000 -0.00120 -0.00120 2.90716 D25 -1.23705 0.00000 0.00000 -0.00076 -0.00076 -1.23781 D26 -0.86790 0.00004 0.00000 0.00032 0.00032 -0.86759 D27 1.27026 0.00008 0.00000 0.00074 0.00074 1.27100 D28 -3.00456 0.00002 0.00000 0.00042 0.00042 -3.00415 D29 -3.06146 0.00001 0.00000 -0.00023 -0.00023 -3.06169 D30 -0.92329 0.00005 0.00000 0.00019 0.00019 -0.92310 D31 1.08507 -0.00001 0.00000 -0.00013 -0.00013 1.08494 D32 1.23259 0.00000 0.00000 -0.00024 -0.00024 1.23235 D33 -2.91243 0.00004 0.00000 0.00018 0.00018 -2.91225 D34 -0.90407 -0.00001 0.00000 -0.00014 -0.00014 -0.90421 D35 0.00251 -0.00002 0.00000 0.00027 0.00027 0.00278 D36 -1.79766 0.00001 0.00000 -0.00014 -0.00014 -1.79780 D37 1.79557 -0.00001 0.00000 0.00018 0.00018 1.79574 D38 -1.79138 0.00000 0.00000 0.00050 0.00050 -1.79088 D39 2.69164 0.00002 0.00000 0.00009 0.00009 2.69173 D40 0.00168 0.00001 0.00000 0.00040 0.00040 0.00208 D41 1.80004 -0.00002 0.00000 0.00074 0.00074 1.80078 D42 -0.00014 0.00001 0.00000 0.00033 0.00033 0.00020 D43 -2.69009 -0.00001 0.00000 0.00065 0.00065 -2.68944 Item Value Threshold Converged? Maximum Force 0.000647 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.002754 0.001800 NO RMS Displacement 0.000710 0.001200 YES Predicted change in Energy=-5.191706D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016550 0.021631 0.030454 2 6 0 0.004207 0.033842 1.438445 3 1 0 0.975090 -0.097091 -0.471351 4 1 0 0.953673 -0.076465 1.959052 5 6 0 -1.148035 -0.109753 -0.714453 6 1 0 -1.094284 -0.239543 -1.791994 7 1 0 -2.083448 0.306906 -0.358163 8 6 0 -1.173567 -0.085463 2.164541 9 1 0 -1.139257 -0.195949 3.245028 10 1 0 -2.102083 0.325475 1.784308 11 6 0 -1.977808 -2.077390 0.040112 12 1 0 -2.900203 -1.920292 -0.511800 13 1 0 -1.212391 -2.629312 -0.493424 14 6 0 -1.987011 -2.065567 1.432370 15 1 0 -1.228403 -2.608303 1.984766 16 1 0 -2.916959 -1.901150 1.969301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408098 0.000000 3 H 1.088440 2.146410 0.000000 4 H 2.146465 1.088432 2.430585 0.000000 5 C 1.388671 2.446069 2.137036 3.400870 0.000000 6 H 2.150229 3.423034 2.459004 4.276806 1.086659 7 H 2.154622 2.767792 3.087180 3.839345 1.084225 8 C 2.445848 1.388741 3.400704 2.137161 2.879210 9 H 3.422969 2.150362 4.276881 2.459343 3.960429 10 H 2.767115 2.154328 3.838691 3.087027 2.709878 11 C 2.895418 3.215745 3.592045 4.034800 2.264837 12 H 3.545779 4.007205 4.282942 4.935298 2.527689 13 H 2.968543 3.507794 3.346297 4.150121 2.530054 14 C 3.214968 2.893528 4.033992 3.589087 3.022902 15 H 3.505110 2.966265 4.146574 3.342502 3.678994 16 H 4.007703 3.543898 4.935530 4.279179 3.679773 6 7 8 9 10 6 H 0.000000 7 H 1.825629 0.000000 8 C 3.960327 2.710327 0.000000 9 H 5.037412 3.758636 1.086664 0.000000 10 H 3.758303 2.142632 1.084246 1.825546 0.000000 11 C 2.741333 2.419638 3.021221 3.809787 2.971771 12 H 2.779416 2.377205 3.675686 4.493111 3.309468 13 H 2.722357 3.065683 3.679328 4.461236 3.835411 14 C 3.811541 2.973876 2.262428 2.738592 2.419542 15 H 4.460149 3.836517 2.529832 2.723171 3.067663 16 H 4.497824 3.314715 2.524729 2.774061 2.378257 11 12 13 14 15 11 C 0.000000 12 H 1.086324 0.000000 13 H 1.084039 1.830780 0.000000 14 C 1.392338 2.152863 2.150936 0.000000 15 H 2.150617 3.082388 2.478331 1.084062 0.000000 16 H 2.152866 2.481231 3.082334 1.086338 1.830718 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323994 -0.701523 0.290286 2 6 0 1.321162 0.706571 0.289571 3 1 0 1.882812 -1.211201 1.073008 4 1 0 1.877513 1.219378 1.071995 5 6 0 0.444670 -1.439473 -0.491140 6 1 0 0.387607 -2.518588 -0.376752 7 1 0 0.122087 -1.072537 -1.459046 8 6 0 0.438179 1.439729 -0.492363 9 1 0 0.376857 2.518811 -0.379856 10 1 0 0.117867 1.070091 -1.460019 11 6 0 -1.570770 -0.698442 0.228834 12 1 0 -2.074220 -1.242282 -0.565443 13 1 0 -1.462205 -1.242742 1.160011 14 6 0 -1.571736 0.693895 0.230515 15 1 0 -1.463702 1.235586 1.163301 16 1 0 -2.077606 1.238944 -0.561413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3254730 3.4700210 2.2572906 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8546113765 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=4913244. SCF Done: E(RB3LYP) = -234.494560027 A.U. after 8 cycles Convg = 0.4149D-08 -V/T = 2.0062 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 0.000010282 0.000023933 -0.000051282 2 6 -0.000005435 -0.000028899 0.000033186 3 1 0.000000925 -0.000014603 0.000005558 4 1 0.000005377 0.000008193 -0.000007758 5 6 0.000016766 0.000004483 0.000013192 6 1 -0.000009772 0.000006664 -0.000004590 7 1 -0.000008572 -0.000013954 0.000011068 8 6 0.000033869 0.000052932 -0.000002634 9 1 0.000007258 -0.000001643 0.000005119 10 1 -0.000034166 -0.000039302 0.000003738 11 6 0.000032725 -0.000012201 -0.000262935 12 1 0.000005692 -0.000000721 -0.000012868 13 1 -0.000027548 0.000019160 -0.000037765 14 6 -0.000000401 -0.000038333 0.000250199 15 1 -0.000031706 0.000030977 0.000061551 16 1 0.000004707 0.000003315 -0.000003779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262935 RMS 0.000057089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000295111 RMS 0.000034883 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03382 0.00471 0.00911 0.01325 0.01596 Eigenvalues --- 0.01879 0.01974 0.02209 0.02865 0.03060 Eigenvalues --- 0.03083 0.04021 0.04101 0.04187 0.05061 Eigenvalues --- 0.05155 0.05653 0.06069 0.06599 0.07134 Eigenvalues --- 0.08058 0.08370 0.12106 0.12343 0.12945 Eigenvalues --- 0.13205 0.16124 0.17034 0.32099 0.32235 Eigenvalues --- 0.33569 0.33880 0.34070 0.34127 0.34851 Eigenvalues --- 0.36830 0.37375 0.38965 0.39162 0.59150 Eigenvalues --- 0.60660 0.77718 Eigenvectors required to have negative eigenvalues: R11 R8 D39 D12 D6 1 0.58311 0.53790 0.20787 0.20727 -0.19878 D43 D9 D15 A18 A12 1 -0.17076 -0.17057 0.16754 -0.13523 -0.13304 RFO step: Lambda0=3.540854075D-09 Lambda=-3.31325970D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039750 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66092 0.00004 0.00000 -0.00005 -0.00005 2.66087 R2 2.05685 0.00000 0.00000 -0.00001 -0.00001 2.05684 R3 2.62421 0.00000 0.00000 0.00006 0.00006 2.62427 R4 2.05684 0.00000 0.00000 -0.00001 -0.00001 2.05683 R5 2.62434 0.00001 0.00000 0.00002 0.00002 2.62436 R6 2.05349 0.00000 0.00000 0.00002 0.00002 2.05351 R7 2.04889 0.00001 0.00000 0.00003 0.00003 2.04892 R8 4.27992 -0.00001 0.00000 -0.00124 -0.00124 4.27868 R9 2.05350 0.00001 0.00000 0.00003 0.00003 2.05352 R10 2.04893 0.00001 0.00000 0.00003 0.00003 2.04896 R11 4.27537 0.00000 0.00000 0.00035 0.00035 4.27572 R12 2.05285 0.00000 0.00000 0.00003 0.00003 2.05288 R13 2.04854 -0.00001 0.00000 0.00000 0.00000 2.04854 R14 2.63114 0.00030 0.00000 0.00050 0.00050 2.63163 R15 2.04858 -0.00001 0.00000 -0.00002 -0.00002 2.04856 R16 2.05288 -0.00001 0.00000 -0.00002 -0.00002 2.05286 A1 2.05970 0.00000 0.00000 -0.00001 -0.00001 2.05970 A2 2.12922 0.00000 0.00000 -0.00005 -0.00005 2.12916 A3 2.07250 0.00001 0.00000 0.00001 0.00001 2.07252 A4 2.05980 -0.00001 0.00000 -0.00003 -0.00003 2.05977 A5 2.12880 0.00001 0.00000 0.00011 0.00011 2.12891 A6 2.07261 0.00001 0.00000 0.00001 0.00001 2.07262 A7 2.09640 0.00000 0.00000 -0.00010 -0.00010 2.09630 A8 2.10702 0.00000 0.00000 0.00008 0.00008 2.10711 A9 1.78312 0.00003 0.00000 0.00031 0.00031 1.78343 A10 1.99811 0.00000 0.00000 -0.00008 -0.00008 1.99803 A11 1.81803 -0.00002 0.00000 -0.00020 -0.00020 1.81784 A12 1.47896 -0.00001 0.00000 0.00012 0.00012 1.47908 A13 2.09651 0.00000 0.00000 -0.00006 -0.00006 2.09645 A14 2.10640 0.00001 0.00000 0.00039 0.00039 2.10679 A15 1.78330 0.00002 0.00000 -0.00013 -0.00013 1.78317 A16 1.99794 0.00000 0.00000 -0.00002 -0.00002 1.99792 A17 1.81744 -0.00001 0.00000 0.00024 0.00024 1.81768 A18 1.48099 -0.00003 0.00000 -0.00083 -0.00083 1.48016 A19 1.58698 0.00001 0.00000 0.00009 0.00009 1.58707 A20 1.59046 -0.00001 0.00000 0.00028 0.00028 1.59074 A21 1.90518 -0.00002 0.00000 0.00015 0.00015 1.90533 A22 2.00767 -0.00002 0.00000 -0.00025 -0.00025 2.00741 A23 2.09576 0.00000 0.00000 -0.00029 -0.00029 2.09547 A24 2.09571 0.00003 0.00000 0.00030 0.00030 2.09601 A25 1.90568 -0.00003 0.00000 -0.00017 -0.00017 1.90551 A26 1.59246 -0.00001 0.00000 0.00000 0.00000 1.59246 A27 1.58617 0.00002 0.00000 -0.00004 -0.00004 1.58612 A28 2.09515 0.00004 0.00000 0.00047 0.00047 2.09562 A29 2.09575 0.00000 0.00000 -0.00017 -0.00017 2.09558 A30 2.00751 -0.00003 0.00000 -0.00022 -0.00022 2.00728 D1 -0.00048 0.00001 0.00000 0.00065 0.00065 0.00017 D2 -2.91548 -0.00001 0.00000 0.00020 0.00020 -2.91528 D3 2.91554 0.00002 0.00000 0.00042 0.00042 2.91596 D4 0.00055 0.00000 0.00000 -0.00004 -0.00004 0.00051 D5 -3.00880 -0.00002 0.00000 0.00008 0.00008 -3.00872 D6 0.57912 -0.00002 0.00000 0.00034 0.00034 0.57947 D7 -1.01066 -0.00002 0.00000 0.00000 0.00000 -1.01066 D8 -0.09436 -0.00001 0.00000 -0.00016 -0.00016 -0.09453 D9 -2.78963 -0.00001 0.00000 0.00011 0.00011 -2.78952 D10 1.90377 -0.00001 0.00000 -0.00024 -0.00024 1.90353 D11 3.00946 0.00002 0.00000 0.00001 0.00001 3.00947 D12 -0.58028 0.00004 0.00000 0.00081 0.00081 -0.57946 D13 1.01189 0.00002 0.00000 -0.00017 -0.00017 1.01172 D14 0.09606 0.00000 0.00000 -0.00044 -0.00044 0.09562 D15 2.78951 0.00002 0.00000 0.00036 0.00036 2.78987 D16 -1.90151 0.00000 0.00000 -0.00062 -0.00062 -1.90213 D17 2.99916 0.00000 0.00000 -0.00060 -0.00060 2.99856 D18 -1.27585 -0.00002 0.00000 -0.00085 -0.00085 -1.27670 D19 0.86236 0.00000 0.00000 -0.00037 -0.00037 0.86199 D20 -1.08987 0.00001 0.00000 -0.00066 -0.00066 -1.09053 D21 0.91830 -0.00001 0.00000 -0.00091 -0.00091 0.91740 D22 3.05652 0.00001 0.00000 -0.00042 -0.00042 3.05609 D23 0.89899 0.00001 0.00000 -0.00072 -0.00072 0.89828 D24 2.90716 -0.00002 0.00000 -0.00096 -0.00096 2.90620 D25 -1.23781 0.00001 0.00000 -0.00048 -0.00048 -1.23829 D26 -0.86759 0.00000 0.00000 -0.00019 -0.00019 -0.86777 D27 1.27100 0.00003 0.00000 0.00027 0.00027 1.27127 D28 -3.00415 0.00001 0.00000 0.00005 0.00005 -3.00410 D29 -3.06169 0.00000 0.00000 -0.00017 -0.00017 -3.06186 D30 -0.92310 0.00003 0.00000 0.00029 0.00029 -0.92281 D31 1.08494 0.00000 0.00000 0.00007 0.00007 1.08501 D32 1.23235 0.00001 0.00000 0.00004 0.00004 1.23239 D33 -2.91225 0.00004 0.00000 0.00051 0.00051 -2.91174 D34 -0.90421 0.00001 0.00000 0.00028 0.00028 -0.90393 D35 0.00278 0.00000 0.00000 0.00038 0.00038 0.00315 D36 -1.79780 0.00002 0.00000 0.00026 0.00026 -1.79754 D37 1.79574 -0.00001 0.00000 0.00013 0.00013 1.79587 D38 -1.79088 0.00000 0.00000 0.00030 0.00030 -1.79058 D39 2.69173 0.00002 0.00000 0.00019 0.00019 2.69191 D40 0.00208 0.00000 0.00000 0.00005 0.00005 0.00214 D41 1.80078 -0.00001 0.00000 0.00098 0.00098 1.80175 D42 0.00020 0.00001 0.00000 0.00086 0.00086 0.00106 D43 -2.68944 -0.00002 0.00000 0.00073 0.00073 -2.68871 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001534 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-1.638926D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4081 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0884 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3887 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0884 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3887 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0867 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0842 -DE/DX = 0.0 ! ! R8 R(5,11) 2.2648 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0867 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0842 -DE/DX = 0.0 ! ! R11 R(8,14) 2.2624 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0863 -DE/DX = 0.0 ! ! R13 R(11,13) 1.084 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3923 -DE/DX = 0.0003 ! ! R15 R(14,15) 1.0841 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.0123 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.9951 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.7456 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.0179 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.9713 -DE/DX = 0.0 ! ! A6 A(4,2,8) 118.752 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.1148 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.7236 -DE/DX = 0.0 ! ! A9 A(1,5,11) 102.1652 -DE/DX = 0.0 ! ! A10 A(6,5,7) 114.4834 -DE/DX = 0.0 ! ! A11 A(6,5,11) 104.1656 -DE/DX = 0.0 ! ! A12 A(7,5,11) 84.7383 -DE/DX = 0.0 ! ! A13 A(2,8,9) 120.1212 -DE/DX = 0.0 ! ! A14 A(2,8,10) 120.6879 -DE/DX = 0.0 ! ! A15 A(2,8,14) 102.1757 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.4733 -DE/DX = 0.0 ! ! A17 A(9,8,14) 104.1315 -DE/DX = 0.0 ! ! A18 A(10,8,14) 84.8547 -DE/DX = 0.0 ! ! A19 A(5,11,12) 90.9272 -DE/DX = 0.0 ! ! A20 A(5,11,13) 91.1266 -DE/DX = 0.0 ! ! A21 A(5,11,14) 109.159 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.0308 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.0784 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.0752 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.1874 -DE/DX = 0.0 ! ! A26 A(8,14,15) 91.2415 -DE/DX = 0.0 ! ! A27 A(8,14,16) 90.8806 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.0434 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.0776 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.0216 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0275 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -167.0447 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 167.0484 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 0.0313 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -172.3913 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 33.1813 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) -57.9067 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -5.4067 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -159.834 -DE/DX = 0.0 ! ! D10 D(3,1,5,11) 109.078 -DE/DX = 0.0 ! ! D11 D(1,2,8,9) 172.4293 -DE/DX = 0.0 ! ! D12 D(1,2,8,10) -33.2474 -DE/DX = 0.0 ! ! D13 D(1,2,8,14) 57.9768 -DE/DX = 0.0 ! ! D14 D(4,2,8,9) 5.5039 -DE/DX = 0.0 ! ! D15 D(4,2,8,10) 159.8273 -DE/DX = 0.0 ! ! D16 D(4,2,8,14) -108.9486 -DE/DX = 0.0 ! ! D17 D(1,5,11,12) 171.8393 -DE/DX = 0.0 ! ! D18 D(1,5,11,13) -73.101 -DE/DX = 0.0 ! ! D19 D(1,5,11,14) 49.4096 -DE/DX = 0.0 ! ! D20 D(6,5,11,12) -62.4447 -DE/DX = 0.0 ! ! D21 D(6,5,11,13) 52.6149 -DE/DX = 0.0 ! ! D22 D(6,5,11,14) 175.1256 -DE/DX = 0.0 ! ! D23 D(7,5,11,12) 51.5085 -DE/DX = 0.0 ! ! D24 D(7,5,11,13) 166.5682 -DE/DX = 0.0 ! ! D25 D(7,5,11,14) -70.9212 -DE/DX = 0.0 ! ! D26 D(2,8,14,11) -49.709 -DE/DX = 0.0 ! ! D27 D(2,8,14,15) 72.8229 -DE/DX = 0.0 ! ! D28 D(2,8,14,16) -172.125 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -175.4218 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -52.8899 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 62.1623 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 70.6084 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -166.8597 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -51.8076 -DE/DX = 0.0 ! ! D35 D(5,11,14,8) 0.1592 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) -103.0063 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) 102.8885 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -102.6099 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 154.2246 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.1194 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) 103.1769 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0114 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -154.0937 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016550 0.021631 0.030454 2 6 0 0.004207 0.033842 1.438445 3 1 0 0.975090 -0.097091 -0.471351 4 1 0 0.953673 -0.076465 1.959052 5 6 0 -1.148035 -0.109753 -0.714453 6 1 0 -1.094284 -0.239543 -1.791994 7 1 0 -2.083448 0.306906 -0.358163 8 6 0 -1.173567 -0.085463 2.164541 9 1 0 -1.139257 -0.195949 3.245028 10 1 0 -2.102083 0.325475 1.784308 11 6 0 -1.977808 -2.077390 0.040112 12 1 0 -2.900203 -1.920292 -0.511800 13 1 0 -1.212391 -2.629312 -0.493424 14 6 0 -1.987011 -2.065567 1.432370 15 1 0 -1.228403 -2.608303 1.984766 16 1 0 -2.916959 -1.901150 1.969301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408098 0.000000 3 H 1.088440 2.146410 0.000000 4 H 2.146465 1.088432 2.430585 0.000000 5 C 1.388671 2.446069 2.137036 3.400870 0.000000 6 H 2.150229 3.423034 2.459004 4.276806 1.086659 7 H 2.154622 2.767792 3.087180 3.839345 1.084225 8 C 2.445848 1.388741 3.400704 2.137161 2.879210 9 H 3.422969 2.150362 4.276881 2.459343 3.960429 10 H 2.767115 2.154328 3.838691 3.087027 2.709878 11 C 2.895418 3.215745 3.592045 4.034800 2.264837 12 H 3.545779 4.007205 4.282942 4.935298 2.527689 13 H 2.968543 3.507794 3.346297 4.150121 2.530054 14 C 3.214968 2.893528 4.033992 3.589087 3.022902 15 H 3.505110 2.966265 4.146574 3.342502 3.678994 16 H 4.007703 3.543898 4.935530 4.279179 3.679773 6 7 8 9 10 6 H 0.000000 7 H 1.825629 0.000000 8 C 3.960327 2.710327 0.000000 9 H 5.037412 3.758636 1.086664 0.000000 10 H 3.758303 2.142632 1.084246 1.825546 0.000000 11 C 2.741333 2.419638 3.021221 3.809787 2.971771 12 H 2.779416 2.377205 3.675686 4.493111 3.309468 13 H 2.722357 3.065683 3.679328 4.461236 3.835411 14 C 3.811541 2.973876 2.262428 2.738592 2.419542 15 H 4.460149 3.836517 2.529832 2.723171 3.067663 16 H 4.497824 3.314715 2.524729 2.774061 2.378257 11 12 13 14 15 11 C 0.000000 12 H 1.086324 0.000000 13 H 1.084039 1.830780 0.000000 14 C 1.392338 2.152863 2.150936 0.000000 15 H 2.150617 3.082388 2.478331 1.084062 0.000000 16 H 2.152866 2.481231 3.082334 1.086338 1.830718 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323994 -0.701523 0.290286 2 6 0 1.321162 0.706571 0.289571 3 1 0 1.882812 -1.211201 1.073008 4 1 0 1.877513 1.219378 1.071995 5 6 0 0.444670 -1.439473 -0.491140 6 1 0 0.387607 -2.518588 -0.376752 7 1 0 0.122087 -1.072537 -1.459046 8 6 0 0.438179 1.439729 -0.492363 9 1 0 0.376857 2.518811 -0.379856 10 1 0 0.117867 1.070091 -1.460019 11 6 0 -1.570770 -0.698442 0.228834 12 1 0 -2.074220 -1.242282 -0.565443 13 1 0 -1.462205 -1.242742 1.160011 14 6 0 -1.571736 0.693895 0.230515 15 1 0 -1.463702 1.235586 1.163301 16 1 0 -2.077606 1.238944 -0.561413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3254730 3.4700210 2.2572906 ********************************************************************** 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 -- -10.18213 -10.18206 -10.17800 -10.17752 -10.17268 Alpha occ. eigenvalues -- -10.17228 -0.80347 -0.74217 -0.71359 -0.61987 Alpha occ. eigenvalues -- -0.57821 -0.51684 -0.48788 -0.46094 -0.42460 Alpha occ. eigenvalues -- -0.40430 -0.40194 -0.36241 -0.35208 -0.33807 Alpha occ. eigenvalues -- -0.33570 -0.22127 -0.21908 Alpha virt. eigenvalues -- -0.00722 0.02023 0.09538 0.11108 0.12476 Alpha virt. eigenvalues -- 0.14383 0.14517 0.15157 0.17165 0.20271 Alpha virt. eigenvalues -- 0.20456 0.23873 0.24928 0.29233 0.32287 Alpha virt. eigenvalues -- 0.36658 0.43178 0.49336 0.52384 0.54314 Alpha virt. eigenvalues -- 0.56863 0.59033 0.60279 0.64166 0.64744 Alpha virt. eigenvalues -- 0.66485 0.66931 0.70167 0.71147 0.74688 Alpha virt. eigenvalues -- 0.74919 0.84466 0.86513 0.87444 0.87594 Alpha virt. eigenvalues -- 0.91070 0.92637 0.94241 0.97221 0.98070 Alpha virt. eigenvalues -- 0.98810 1.01382 1.06040 1.10694 1.16684 Alpha virt. eigenvalues -- 1.18064 1.22265 1.27134 1.34230 1.56562 Alpha virt. eigenvalues -- 1.90567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.867044 0.518092 0.369777 -0.040066 0.540634 -0.028072 2 C 0.518092 4.867212 -0.040077 0.369784 -0.058148 0.005962 3 H 0.369777 -0.040077 0.612998 -0.006860 -0.054060 -0.006766 4 H -0.040066 0.369784 -0.006860 0.613007 0.005778 -0.000163 5 C 0.540634 -0.058148 -0.054060 0.005778 5.072081 0.360423 6 H -0.028072 0.005962 -0.006766 -0.000163 0.360423 0.593334 7 H -0.035880 -0.012030 0.004927 0.000042 0.377137 -0.042794 8 C -0.058158 0.540536 0.005778 -0.054074 -0.024491 0.000383 9 H 0.005968 -0.028079 -0.000163 -0.006767 0.000384 -0.000009 10 H -0.012053 -0.035887 0.000042 0.004929 0.004518 -0.000074 11 C -0.014650 -0.023987 0.000587 -0.000056 0.095076 -0.005339 12 H 0.000365 0.000509 -0.000039 0.000005 -0.009114 0.000394 13 H -0.002826 0.000437 0.000386 -0.000005 -0.007410 -0.000880 14 C -0.023937 -0.014824 -0.000055 0.000582 -0.015339 0.001018 15 H 0.000435 -0.002828 -0.000005 0.000393 0.000606 -0.000024 16 H 0.000511 0.000364 0.000005 -0.000039 0.000923 -0.000025 7 8 9 10 11 12 1 C -0.035880 -0.058158 0.005968 -0.012053 -0.014650 0.000365 2 C -0.012030 0.540536 -0.028079 -0.035887 -0.023987 0.000509 3 H 0.004927 0.005778 -0.000163 0.000042 0.000587 -0.000039 4 H 0.000042 -0.054074 -0.006767 0.004929 -0.000056 0.000005 5 C 0.377137 -0.024491 0.000384 0.004518 0.095076 -0.009114 6 H -0.042794 0.000383 -0.000009 -0.000074 -0.005339 0.000394 7 H 0.581023 0.004512 -0.000073 0.005443 -0.014087 -0.003005 8 C 0.004512 5.072319 0.360384 0.377159 -0.015426 0.000915 9 H -0.000073 0.360384 0.593378 -0.042803 0.001025 -0.000025 10 H 0.005443 0.377159 -0.042803 0.581122 -0.006573 0.000454 11 C -0.014087 -0.015426 0.001025 -0.006573 5.036587 0.377490 12 H -0.003005 0.000915 -0.000025 0.000454 0.377490 0.588188 13 H 0.000903 0.000612 -0.000024 -0.000007 0.383666 -0.041905 14 C -0.006528 0.095280 -0.005373 -0.014192 0.528237 -0.040096 15 H -0.000007 -0.007484 -0.000884 0.000920 -0.035905 0.004622 16 H 0.000444 -0.009193 0.000391 -0.003020 -0.040060 -0.008197 13 14 15 16 1 C -0.002826 -0.023937 0.000435 0.000511 2 C 0.000437 -0.014824 -0.002828 0.000364 3 H 0.000386 -0.000055 -0.000005 0.000005 4 H -0.000005 0.000582 0.000393 -0.000039 5 C -0.007410 -0.015339 0.000606 0.000923 6 H -0.000880 0.001018 -0.000024 -0.000025 7 H 0.000903 -0.006528 -0.000007 0.000444 8 C 0.000612 0.095280 -0.007484 -0.009193 9 H -0.000024 -0.005373 -0.000884 0.000391 10 H -0.000007 -0.014192 0.000920 -0.003020 11 C 0.383666 0.528237 -0.035905 -0.040060 12 H -0.041905 -0.040096 0.004622 -0.008197 13 H 0.569323 -0.035882 -0.008050 0.004615 14 C -0.035882 5.036574 0.383646 0.377474 15 H -0.008050 0.383646 0.569466 -0.041904 16 H 0.004615 0.377474 -0.041904 0.588106 Mulliken atomic charges: 1 1 C -0.087182 2 C -0.087037 3 H 0.113527 4 H 0.113509 5 C -0.288997 6 H 0.122631 7 H 0.139976 8 C -0.289052 9 H 0.122670 10 H 0.140022 11 C -0.266584 12 H 0.129441 13 H 0.137049 14 C -0.266584 15 H 0.137002 16 H 0.129608 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026345 2 C 0.026472 5 C -0.026390 8 C -0.026360 11 C -0.000094 14 C 0.000026 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 615.3454 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4507 Y= 0.0007 Z= -0.0160 Tot= 0.4510 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8013 YY= -35.7621 ZZ= -36.9094 XY= -0.0104 XZ= 2.5978 YZ= 0.0032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9771 YY= 2.0622 ZZ= 0.9149 XY= -0.0104 XZ= 2.5978 YZ= 0.0032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1411 YYY= -0.0035 ZZZ= -0.2187 XYY= -1.1846 XXY= 0.0080 XXZ= 1.9854 XZZ= -1.1286 YZZ= -0.0028 YYZ= 1.0856 XYZ= 0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.4589 YYYY= -315.6991 ZZZZ= -103.1901 XXXY= -0.0599 XXXZ= 17.1155 YYYX= -0.0479 YYYZ= -0.0038 ZZZX= 2.8312 ZZZY= 0.0149 XXYY= -122.5589 XXZZ= -83.0065 YYZZ= -72.2673 XXYZ= 0.0068 YYXZ= 4.2554 ZZXY= 0.0060 N-N= 2.238546113765D+02 E-N=-9.905756456073D+02 KE= 2.330429786761D+02 1|1|UNPC-CHWS-129|FTS|RB3LYP|6-31G|C6H10|HL1910|18-Mar-2013|0||# opt=( calcfc,ts,noeigen) freq b3lyp/6-31g geom=connectivity||diels_opt_631g| |0,1|C,0.0165500544,0.0216310928,0.030454451|C,0.0042073704,0.03384176 46,1.4384449465|H,0.9750902784,-0.0970914557,-0.4713505835|H,0.9536731 21,-0.0764654813,1.9590523802|C,-1.1480352121,-0.1097530779,-0.7144532 578|H,-1.0942842284,-0.2395434361,-1.7919940234|H,-2.0834481784,0.3069 057584,-0.3581631958|C,-1.1735666895,-0.0854628582,2.1645406114|H,-1.1 392573851,-0.1959490234,3.2450281477|H,-2.1020825508,0.3254752918,1.78 43077371|C,-1.9778077005,-2.0773902022,0.0401122291|H,-2.9002026344,-1 .920292006,-0.5117998149|H,-1.2123913418,-2.6293123343,-0.4934237605|C ,-1.9870110907,-2.0655670445,1.4323698449|H,-1.2284032159,-2.608303210 1,1.9847661679|H,-2.9169592967,-1.9011497178,1.9693005402||Version=EM6 4W-G09RevC.01|State=1-A|HF=-234.49456|RMSD=4.149e-009|RMSF=5.709e-005| Dipole=-0.1240348,-0.1268712,0.0006658|Quadrupole=1.2916167,-2.8246229 ,1.5330062,-1.259919,0.0072335,0.0265809|PG=C01 [X(C6H10)]||@ The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 14 minutes 0.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 18 16:41:53 2013. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G Freq ----------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: E:\3rdyearcomplab\Module3\dielsalder\TS\dielsalder_ts_631g.chk -------------- diels_opt_631g -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0165500544,0.0216310928,0.030454451 C,0,0.0042073704,0.0338417646,1.4384449465 H,0,0.9750902784,-0.0970914557,-0.4713505835 H,0,0.953673121,-0.0764654813,1.9590523802 C,0,-1.1480352121,-0.1097530779,-0.7144532578 H,0,-1.0942842284,-0.2395434361,-1.7919940234 H,0,-2.0834481784,0.3069057584,-0.3581631958 C,0,-1.1735666895,-0.0854628582,2.1645406114 H,0,-1.1392573851,-0.1959490234,3.2450281477 H,0,-2.1020825508,0.3254752918,1.7843077371 C,0,-1.9778077005,-2.0773902022,0.0401122291 H,0,-2.9002026344,-1.920292006,-0.5117998149 H,0,-1.2123913418,-2.6293123343,-0.4934237605 C,0,-1.9870110907,-2.0655670445,1.4323698449 H,0,-1.2284032159,-2.6083032101,1.9847661679 H,0,-2.9169592967,-1.9011497178,1.9693005402 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4081 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0884 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3887 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0884 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3887 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0867 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0842 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.2648 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0867 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0842 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.2624 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0863 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.084 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3923 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0841 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0863 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.0123 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.9951 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.7456 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.0179 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.9713 calculate D2E/DX2 analytically ! ! A6 A(4,2,8) 118.752 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.1148 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 120.7236 calculate D2E/DX2 analytically ! ! A9 A(1,5,11) 102.1652 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 114.4834 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 104.1656 calculate D2E/DX2 analytically ! ! A12 A(7,5,11) 84.7383 calculate D2E/DX2 analytically ! ! A13 A(2,8,9) 120.1212 calculate D2E/DX2 analytically ! ! A14 A(2,8,10) 120.6879 calculate D2E/DX2 analytically ! ! A15 A(2,8,14) 102.1757 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.4733 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 104.1315 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 84.8547 calculate D2E/DX2 analytically ! ! A19 A(5,11,12) 90.9272 calculate D2E/DX2 analytically ! ! A20 A(5,11,13) 91.1266 calculate D2E/DX2 analytically ! ! A21 A(5,11,14) 109.159 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.0308 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.0784 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.0752 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.1874 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 91.2415 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 90.8806 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.0434 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.0776 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.0216 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0275 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) -167.0447 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 167.0484 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 0.0313 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -172.3913 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 33.1813 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,11) -57.9067 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -5.4067 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -159.834 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,11) 109.078 calculate D2E/DX2 analytically ! ! D11 D(1,2,8,9) 172.4293 calculate D2E/DX2 analytically ! ! D12 D(1,2,8,10) -33.2474 calculate D2E/DX2 analytically ! ! D13 D(1,2,8,14) 57.9768 calculate D2E/DX2 analytically ! ! D14 D(4,2,8,9) 5.5039 calculate D2E/DX2 analytically ! ! D15 D(4,2,8,10) 159.8273 calculate D2E/DX2 analytically ! ! D16 D(4,2,8,14) -108.9486 calculate D2E/DX2 analytically ! ! D17 D(1,5,11,12) 171.8393 calculate D2E/DX2 analytically ! ! D18 D(1,5,11,13) -73.101 calculate D2E/DX2 analytically ! ! D19 D(1,5,11,14) 49.4096 calculate D2E/DX2 analytically ! ! D20 D(6,5,11,12) -62.4447 calculate D2E/DX2 analytically ! ! D21 D(6,5,11,13) 52.6149 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,14) 175.1256 calculate D2E/DX2 analytically ! ! D23 D(7,5,11,12) 51.5085 calculate D2E/DX2 analytically ! ! D24 D(7,5,11,13) 166.5682 calculate D2E/DX2 analytically ! ! D25 D(7,5,11,14) -70.9212 calculate D2E/DX2 analytically ! ! D26 D(2,8,14,11) -49.709 calculate D2E/DX2 analytically ! ! D27 D(2,8,14,15) 72.8229 calculate D2E/DX2 analytically ! ! D28 D(2,8,14,16) -172.125 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -175.4218 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -52.8899 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 62.1623 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 70.6084 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) -166.8597 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -51.8076 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,8) 0.1592 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,15) -103.0063 calculate D2E/DX2 analytically ! ! D37 D(5,11,14,16) 102.8885 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -102.6099 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 154.2246 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.1194 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) 103.1769 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0114 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -154.0937 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016550 0.021631 0.030454 2 6 0 0.004207 0.033842 1.438445 3 1 0 0.975090 -0.097091 -0.471351 4 1 0 0.953673 -0.076465 1.959052 5 6 0 -1.148035 -0.109753 -0.714453 6 1 0 -1.094284 -0.239543 -1.791994 7 1 0 -2.083448 0.306906 -0.358163 8 6 0 -1.173567 -0.085463 2.164541 9 1 0 -1.139257 -0.195949 3.245028 10 1 0 -2.102083 0.325475 1.784308 11 6 0 -1.977808 -2.077390 0.040112 12 1 0 -2.900203 -1.920292 -0.511800 13 1 0 -1.212391 -2.629312 -0.493424 14 6 0 -1.987011 -2.065567 1.432370 15 1 0 -1.228403 -2.608303 1.984766 16 1 0 -2.916959 -1.901150 1.969301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408098 0.000000 3 H 1.088440 2.146410 0.000000 4 H 2.146465 1.088432 2.430585 0.000000 5 C 1.388671 2.446069 2.137036 3.400870 0.000000 6 H 2.150229 3.423034 2.459004 4.276806 1.086659 7 H 2.154622 2.767792 3.087180 3.839345 1.084225 8 C 2.445848 1.388741 3.400704 2.137161 2.879210 9 H 3.422969 2.150362 4.276881 2.459343 3.960429 10 H 2.767115 2.154328 3.838691 3.087027 2.709878 11 C 2.895418 3.215745 3.592045 4.034800 2.264837 12 H 3.545779 4.007205 4.282942 4.935298 2.527689 13 H 2.968543 3.507794 3.346297 4.150121 2.530054 14 C 3.214968 2.893528 4.033992 3.589087 3.022902 15 H 3.505110 2.966265 4.146574 3.342502 3.678994 16 H 4.007703 3.543898 4.935530 4.279179 3.679773 6 7 8 9 10 6 H 0.000000 7 H 1.825629 0.000000 8 C 3.960327 2.710327 0.000000 9 H 5.037412 3.758636 1.086664 0.000000 10 H 3.758303 2.142632 1.084246 1.825546 0.000000 11 C 2.741333 2.419638 3.021221 3.809787 2.971771 12 H 2.779416 2.377205 3.675686 4.493111 3.309468 13 H 2.722357 3.065683 3.679328 4.461236 3.835411 14 C 3.811541 2.973876 2.262428 2.738592 2.419542 15 H 4.460149 3.836517 2.529832 2.723171 3.067663 16 H 4.497824 3.314715 2.524729 2.774061 2.378257 11 12 13 14 15 11 C 0.000000 12 H 1.086324 0.000000 13 H 1.084039 1.830780 0.000000 14 C 1.392338 2.152863 2.150936 0.000000 15 H 2.150617 3.082388 2.478331 1.084062 0.000000 16 H 2.152866 2.481231 3.082334 1.086338 1.830718 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323994 -0.701523 0.290286 2 6 0 1.321162 0.706571 0.289571 3 1 0 1.882812 -1.211201 1.073008 4 1 0 1.877513 1.219378 1.071995 5 6 0 0.444670 -1.439473 -0.491140 6 1 0 0.387607 -2.518588 -0.376752 7 1 0 0.122087 -1.072537 -1.459046 8 6 0 0.438179 1.439729 -0.492363 9 1 0 0.376857 2.518811 -0.379856 10 1 0 0.117867 1.070091 -1.460019 11 6 0 -1.570770 -0.698442 0.228834 12 1 0 -2.074220 -1.242282 -0.565443 13 1 0 -1.462205 -1.242742 1.160011 14 6 0 -1.571736 0.693895 0.230515 15 1 0 -1.463702 1.235586 1.163301 16 1 0 -2.077606 1.238944 -0.561413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3254730 3.4700210 2.2572906 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8546113765 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 checkpoint file: E:\3rdyearcomplab\Module3\dielsalder\TS\dielsalder_ts_631g.chk 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=4913244. SCF Done: E(RB3LYP) = -234.494560027 A.U. after 1 cycles Convg = 0.2546D-08 -V/T = 2.0062 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D+02 7.18D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D+01 7.46D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.90D-02 7.51D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.14D-05 1.17D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-08 4.04D-05. 8 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-11 7.67D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.15D-15 1.43D-08. Inverted reduced A of dimension 251 with in-core refinement. Isotropic polarizability for W= 0.000000 68.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -10.18213 -10.18206 -10.17800 -10.17752 -10.17268 Alpha occ. eigenvalues -- -10.17228 -0.80347 -0.74217 -0.71359 -0.61987 Alpha occ. eigenvalues -- -0.57821 -0.51684 -0.48788 -0.46094 -0.42460 Alpha occ. eigenvalues -- -0.40430 -0.40194 -0.36241 -0.35208 -0.33807 Alpha occ. eigenvalues -- -0.33570 -0.22127 -0.21908 Alpha virt. eigenvalues -- -0.00722 0.02023 0.09538 0.11108 0.12476 Alpha virt. eigenvalues -- 0.14383 0.14517 0.15157 0.17165 0.20271 Alpha virt. eigenvalues -- 0.20456 0.23873 0.24928 0.29233 0.32287 Alpha virt. eigenvalues -- 0.36658 0.43178 0.49336 0.52384 0.54314 Alpha virt. eigenvalues -- 0.56863 0.59033 0.60279 0.64166 0.64744 Alpha virt. eigenvalues -- 0.66485 0.66931 0.70167 0.71147 0.74688 Alpha virt. eigenvalues -- 0.74919 0.84466 0.86513 0.87444 0.87594 Alpha virt. eigenvalues -- 0.91070 0.92637 0.94241 0.97221 0.98070 Alpha virt. eigenvalues -- 0.98810 1.01382 1.06040 1.10694 1.16684 Alpha virt. eigenvalues -- 1.18064 1.22265 1.27134 1.34230 1.56562 Alpha virt. eigenvalues -- 1.90567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.867044 0.518092 0.369777 -0.040066 0.540634 -0.028072 2 C 0.518092 4.867212 -0.040077 0.369784 -0.058148 0.005962 3 H 0.369777 -0.040077 0.612998 -0.006860 -0.054060 -0.006766 4 H -0.040066 0.369784 -0.006860 0.613008 0.005778 -0.000163 5 C 0.540634 -0.058148 -0.054060 0.005778 5.072081 0.360423 6 H -0.028072 0.005962 -0.006766 -0.000163 0.360423 0.593334 7 H -0.035880 -0.012030 0.004927 0.000042 0.377137 -0.042794 8 C -0.058158 0.540536 0.005778 -0.054074 -0.024491 0.000383 9 H 0.005968 -0.028079 -0.000163 -0.006767 0.000384 -0.000009 10 H -0.012053 -0.035887 0.000042 0.004929 0.004518 -0.000074 11 C -0.014650 -0.023987 0.000587 -0.000056 0.095076 -0.005339 12 H 0.000365 0.000509 -0.000039 0.000005 -0.009114 0.000394 13 H -0.002826 0.000437 0.000386 -0.000005 -0.007410 -0.000880 14 C -0.023937 -0.014824 -0.000055 0.000582 -0.015339 0.001018 15 H 0.000435 -0.002828 -0.000005 0.000393 0.000606 -0.000024 16 H 0.000511 0.000364 0.000005 -0.000039 0.000923 -0.000025 7 8 9 10 11 12 1 C -0.035880 -0.058158 0.005968 -0.012053 -0.014650 0.000365 2 C -0.012030 0.540536 -0.028079 -0.035887 -0.023987 0.000509 3 H 0.004927 0.005778 -0.000163 0.000042 0.000587 -0.000039 4 H 0.000042 -0.054074 -0.006767 0.004929 -0.000056 0.000005 5 C 0.377137 -0.024491 0.000384 0.004518 0.095076 -0.009114 6 H -0.042794 0.000383 -0.000009 -0.000074 -0.005339 0.000394 7 H 0.581023 0.004512 -0.000073 0.005443 -0.014087 -0.003005 8 C 0.004512 5.072319 0.360384 0.377159 -0.015426 0.000915 9 H -0.000073 0.360384 0.593378 -0.042803 0.001025 -0.000025 10 H 0.005443 0.377159 -0.042803 0.581122 -0.006573 0.000454 11 C -0.014087 -0.015426 0.001025 -0.006573 5.036587 0.377490 12 H -0.003005 0.000915 -0.000025 0.000454 0.377490 0.588188 13 H 0.000903 0.000612 -0.000024 -0.000007 0.383666 -0.041905 14 C -0.006528 0.095280 -0.005373 -0.014192 0.528237 -0.040096 15 H -0.000007 -0.007484 -0.000884 0.000920 -0.035905 0.004622 16 H 0.000444 -0.009193 0.000391 -0.003020 -0.040060 -0.008197 13 14 15 16 1 C -0.002826 -0.023937 0.000435 0.000511 2 C 0.000437 -0.014824 -0.002828 0.000364 3 H 0.000386 -0.000055 -0.000005 0.000005 4 H -0.000005 0.000582 0.000393 -0.000039 5 C -0.007410 -0.015339 0.000606 0.000923 6 H -0.000880 0.001018 -0.000024 -0.000025 7 H 0.000903 -0.006528 -0.000007 0.000444 8 C 0.000612 0.095280 -0.007484 -0.009193 9 H -0.000024 -0.005373 -0.000884 0.000391 10 H -0.000007 -0.014192 0.000920 -0.003020 11 C 0.383666 0.528237 -0.035905 -0.040060 12 H -0.041905 -0.040096 0.004622 -0.008197 13 H 0.569323 -0.035882 -0.008050 0.004615 14 C -0.035882 5.036574 0.383646 0.377474 15 H -0.008050 0.383646 0.569466 -0.041904 16 H 0.004615 0.377474 -0.041904 0.588106 Mulliken atomic charges: 1 1 C -0.087183 2 C -0.087037 3 H 0.113527 4 H 0.113509 5 C -0.288997 6 H 0.122631 7 H 0.139976 8 C -0.289052 9 H 0.122670 10 H 0.140022 11 C -0.266584 12 H 0.129441 13 H 0.137049 14 C -0.266584 15 H 0.137002 16 H 0.129608 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026345 2 C 0.026472 5 C -0.026390 8 C -0.026360 11 C -0.000094 14 C 0.000026 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.066530 2 C -0.067289 3 H 0.009990 4 H 0.010062 5 C 0.060428 6 H 0.005001 7 H 0.000848 8 C 0.061058 9 H 0.005029 10 H 0.000615 11 C -0.019330 12 H 0.009124 13 H 0.000379 14 C -0.018774 15 H 0.000069 16 H 0.009320 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.056539 2 C -0.057226 3 H 0.000000 4 H 0.000000 5 C 0.066277 6 H 0.000000 7 H 0.000000 8 C 0.066702 9 H 0.000000 10 H 0.000000 11 C -0.009827 12 H 0.000000 13 H 0.000000 14 C -0.009385 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 615.3454 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4507 Y= 0.0007 Z= -0.0160 Tot= 0.4510 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8013 YY= -35.7621 ZZ= -36.9094 XY= -0.0104 XZ= 2.5978 YZ= 0.0032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9771 YY= 2.0622 ZZ= 0.9149 XY= -0.0104 XZ= 2.5978 YZ= 0.0032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1411 YYY= -0.0035 ZZZ= -0.2187 XYY= -1.1846 XXY= 0.0080 XXZ= 1.9854 XZZ= -1.1286 YZZ= -0.0028 YYZ= 1.0856 XYZ= 0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.4589 YYYY= -315.6992 ZZZZ= -103.1901 XXXY= -0.0599 XXXZ= 17.1155 YYYX= -0.0479 YYYZ= -0.0038 ZZZX= 2.8312 ZZZY= 0.0149 XXYY= -122.5589 XXZZ= -83.0066 YYZZ= -72.2674 XXYZ= 0.0068 YYXZ= 4.2554 ZZXY= 0.0060 N-N= 2.238546113765D+02 E-N=-9.905756435989D+02 KE= 2.330429780773D+02 Exact polarizability: 74.807 -0.011 80.273 7.190 0.016 49.574 Approx polarizability: 125.224 0.005 135.658 13.786 0.041 70.216 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -534.4994 -4.5103 -0.0010 -0.0010 -0.0007 8.4640 Low frequencies --- 18.2430 139.1867 205.3227 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -534.4992 139.1179 205.3053 Red. masses -- 8.1869 2.1690 3.9975 Frc consts -- 1.3780 0.0247 0.0993 IR Inten -- 6.7484 0.8031 1.2816 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.03 0.02 0.02 0.04 0.10 -0.05 -0.06 2 6 0.01 0.07 -0.03 -0.02 0.02 -0.04 -0.10 -0.05 0.06 3 1 -0.10 0.02 0.11 0.03 0.09 0.08 0.20 -0.04 -0.13 4 1 -0.10 -0.02 0.11 -0.03 0.09 -0.08 -0.20 -0.04 0.13 5 6 0.36 -0.12 -0.11 0.09 -0.06 0.05 0.22 -0.12 -0.11 6 1 0.24 -0.10 -0.07 0.10 -0.06 0.13 0.30 -0.13 -0.15 7 1 -0.18 0.04 0.14 0.10 -0.13 0.02 0.00 -0.06 -0.01 8 6 0.36 0.12 -0.11 -0.09 -0.06 -0.05 -0.22 -0.12 0.11 9 1 0.23 0.10 -0.07 -0.10 -0.06 -0.13 -0.30 -0.13 0.15 10 1 -0.18 -0.04 0.14 -0.10 -0.13 -0.02 0.00 -0.06 0.01 11 6 -0.38 0.11 0.12 -0.09 0.05 -0.16 -0.06 0.16 0.12 12 1 0.08 -0.05 -0.06 -0.05 0.29 -0.35 -0.04 0.02 0.21 13 1 0.12 -0.04 -0.03 -0.21 -0.20 -0.29 0.09 0.29 0.18 14 6 -0.38 -0.11 0.12 0.09 0.05 0.16 0.06 0.16 -0.12 15 1 0.12 0.04 -0.03 0.21 -0.20 0.29 -0.09 0.29 -0.18 16 1 0.09 0.05 -0.06 0.05 0.29 0.35 0.03 0.02 -0.21 4 5 6 A A A Frequencies -- 288.9984 381.7891 414.9314 Red. masses -- 2.7026 2.5670 2.9096 Frc consts -- 0.1330 0.2205 0.2951 IR Inten -- 0.2607 0.1683 2.4861 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 -0.09 0.10 0.00 0.05 0.02 0.06 -0.05 2 6 0.15 0.00 -0.09 0.10 0.00 0.05 -0.02 0.06 0.05 3 1 0.36 0.03 -0.22 0.16 -0.12 -0.07 0.13 0.03 -0.16 4 1 0.36 -0.03 -0.22 0.16 0.12 -0.07 -0.14 0.02 0.16 5 6 -0.04 -0.05 0.16 -0.02 0.22 -0.03 -0.04 0.04 0.02 6 1 -0.04 -0.03 0.29 -0.06 0.20 -0.32 0.12 0.02 -0.07 7 1 -0.14 -0.15 0.15 0.00 0.47 0.06 -0.29 0.09 0.13 8 6 -0.04 0.05 0.16 -0.02 -0.22 -0.03 0.04 0.04 -0.02 9 1 -0.03 0.04 0.29 -0.06 -0.20 -0.32 -0.12 0.02 0.08 10 1 -0.14 0.15 0.15 0.00 -0.47 0.06 0.28 0.10 -0.13 11 6 -0.10 0.00 -0.07 -0.08 0.00 0.01 -0.25 -0.10 0.07 12 1 0.01 0.00 -0.14 -0.04 -0.01 -0.02 -0.31 -0.04 0.07 13 1 -0.26 0.00 -0.05 -0.11 -0.01 0.01 -0.35 -0.09 0.10 14 6 -0.10 0.00 -0.07 -0.08 0.00 0.01 0.25 -0.10 -0.07 15 1 -0.26 -0.01 -0.05 -0.11 0.01 0.01 0.36 -0.08 -0.10 16 1 0.01 0.00 -0.14 -0.04 0.01 -0.02 0.31 -0.03 -0.07 7 8 9 A A A Frequencies -- 502.8580 611.5065 639.2110 Red. masses -- 2.4463 1.9770 1.0935 Frc consts -- 0.3645 0.4356 0.2632 IR Inten -- 0.4441 0.1644 1.9853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.14 -0.10 0.11 -0.11 0.02 0.00 0.01 2 6 0.14 0.00 -0.14 0.10 0.11 0.11 0.02 0.00 0.01 3 1 -0.39 0.04 0.35 -0.21 0.02 -0.08 0.04 -0.01 -0.01 4 1 0.39 0.04 -0.35 0.21 0.02 0.08 0.05 0.01 -0.01 5 6 0.08 0.02 -0.09 -0.03 -0.07 -0.07 0.00 0.00 0.02 6 1 -0.06 0.03 -0.10 0.11 -0.04 0.33 -0.02 0.01 0.06 7 1 0.31 0.10 -0.14 -0.06 -0.48 -0.22 0.02 -0.03 0.00 8 6 -0.08 0.02 0.09 0.03 -0.07 0.07 0.00 0.00 0.02 9 1 0.06 0.03 0.10 -0.11 -0.04 -0.33 -0.02 -0.01 0.05 10 1 -0.31 0.10 0.14 0.06 -0.47 0.22 0.02 0.02 0.00 11 6 -0.08 -0.03 0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 12 1 -0.08 -0.06 0.07 -0.03 -0.01 0.02 -0.44 -0.06 0.25 13 1 -0.02 0.00 0.06 0.03 0.00 0.00 0.47 0.06 -0.07 14 6 0.08 -0.03 -0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 15 1 0.02 0.00 -0.06 -0.03 0.00 0.00 0.47 -0.06 -0.07 16 1 0.08 -0.06 -0.07 0.03 -0.01 -0.03 -0.44 0.06 0.25 10 11 12 A A A Frequencies -- 711.4859 802.5512 839.1672 Red. masses -- 1.2035 1.4750 1.1350 Frc consts -- 0.3589 0.5597 0.4709 IR Inten -- 29.7276 0.5255 0.4953 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.04 0.12 -0.03 -0.05 -0.02 -0.03 -0.01 2 6 -0.06 0.00 0.04 -0.12 -0.03 0.05 -0.03 0.03 -0.01 3 1 0.36 -0.04 -0.29 -0.09 0.01 0.12 -0.03 -0.02 0.00 4 1 0.36 0.04 -0.29 0.09 0.01 -0.13 -0.03 0.02 0.00 5 6 0.00 -0.04 0.01 0.01 0.04 -0.02 0.00 0.01 0.03 6 1 0.33 -0.10 -0.29 -0.44 0.10 0.31 -0.27 0.04 0.06 7 1 -0.19 0.11 0.14 0.31 -0.12 -0.18 -0.32 0.15 0.20 8 6 0.00 0.04 0.01 -0.01 0.04 0.02 0.00 -0.01 0.03 9 1 0.33 0.10 -0.29 0.44 0.11 -0.31 -0.26 -0.04 0.05 10 1 -0.19 -0.11 0.14 -0.30 -0.12 0.18 -0.32 -0.16 0.20 11 6 0.02 0.00 -0.02 -0.04 -0.02 0.01 0.02 0.05 -0.02 12 1 -0.02 0.01 0.00 -0.10 -0.01 0.05 0.33 -0.13 -0.09 13 1 0.01 0.00 -0.01 -0.02 0.01 0.03 0.33 0.05 -0.06 14 6 0.02 0.00 -0.02 0.04 -0.01 -0.01 0.02 -0.05 -0.02 15 1 0.01 0.00 -0.01 0.01 0.01 -0.03 0.33 -0.05 -0.06 16 1 -0.02 -0.01 0.00 0.10 -0.01 -0.05 0.33 0.13 -0.09 13 14 15 A A A Frequencies -- 877.6276 948.6671 964.8036 Red. masses -- 1.0303 1.1463 1.3711 Frc consts -- 0.4676 0.6078 0.7520 IR Inten -- 0.4021 9.5018 25.6980 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.00 -0.01 -0.06 0.05 0.03 2 6 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.06 -0.05 0.03 3 1 0.00 0.01 0.00 -0.02 0.03 0.04 0.25 -0.08 -0.29 4 1 0.00 -0.01 0.00 0.02 0.03 -0.04 0.26 0.08 -0.29 5 6 0.00 0.00 0.00 -0.04 0.00 0.01 0.03 0.08 -0.03 6 1 0.07 -0.01 -0.02 0.28 -0.04 -0.16 0.03 0.13 0.41 7 1 0.07 -0.03 -0.04 0.29 -0.06 -0.13 0.07 -0.26 -0.17 8 6 0.00 0.00 0.00 0.04 0.00 -0.01 0.03 -0.08 -0.03 9 1 0.07 0.01 -0.02 -0.28 -0.04 0.16 0.03 -0.13 0.41 10 1 0.07 0.03 -0.04 -0.30 -0.06 0.14 0.07 0.26 -0.18 11 6 -0.01 -0.01 -0.03 0.06 -0.01 -0.02 -0.02 0.01 0.01 12 1 0.13 -0.43 0.18 -0.32 0.11 0.13 0.15 -0.04 -0.06 13 1 -0.09 0.43 0.25 -0.35 0.11 0.11 0.10 -0.04 -0.03 14 6 -0.02 0.01 -0.03 -0.06 -0.01 0.02 -0.02 -0.01 0.01 15 1 -0.08 -0.43 0.25 0.35 0.12 -0.11 0.10 0.04 -0.03 16 1 0.13 0.43 0.18 0.32 0.11 -0.13 0.15 0.04 -0.06 16 17 18 A A A Frequencies -- 981.4561 995.2241 1023.8712 Red. masses -- 1.3327 1.0992 1.3482 Frc consts -- 0.7564 0.6415 0.8327 IR Inten -- 0.9249 0.5979 6.8045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.06 0.01 0.00 -0.03 -0.06 0.01 0.06 2 6 -0.01 -0.06 -0.06 -0.01 0.00 0.03 0.06 0.01 -0.06 3 1 -0.29 0.06 0.15 -0.16 0.00 0.10 0.33 -0.05 -0.26 4 1 -0.30 -0.07 0.15 0.15 0.00 -0.09 -0.33 -0.05 0.26 5 6 0.00 0.08 0.05 0.00 0.00 -0.01 0.06 0.00 -0.05 6 1 0.54 0.05 0.05 0.00 0.00 -0.01 -0.32 0.05 0.20 7 1 -0.25 -0.09 0.07 -0.04 0.02 0.02 -0.13 0.00 0.02 8 6 0.00 -0.08 0.04 -0.01 0.00 0.01 -0.05 0.00 0.04 9 1 0.54 -0.05 0.05 0.01 0.00 0.01 0.32 0.05 -0.19 10 1 -0.25 0.09 0.07 0.03 0.02 -0.01 0.11 0.00 -0.02 11 6 0.00 0.00 -0.01 0.02 0.00 0.05 0.06 -0.02 -0.01 12 1 0.01 0.00 -0.01 0.44 0.01 -0.22 -0.14 0.07 0.05 13 1 0.07 -0.02 -0.03 -0.46 -0.02 0.10 -0.34 0.06 0.09 14 6 0.00 0.00 -0.01 -0.02 0.00 -0.05 -0.06 -0.02 0.01 15 1 0.06 0.02 -0.03 0.46 -0.02 -0.10 0.32 0.06 -0.09 16 1 0.02 0.00 -0.02 -0.44 0.01 0.22 0.13 0.07 -0.05 19 20 21 A A A Frequencies -- 1033.3277 1038.8721 1125.0172 Red. masses -- 1.1715 1.2046 1.6320 Frc consts -- 0.7370 0.7660 1.2170 IR Inten -- 3.5037 38.9193 1.0849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.03 0.01 -0.01 -0.02 -0.08 0.09 -0.07 2 6 0.03 -0.01 -0.03 0.01 0.01 -0.02 -0.08 -0.09 -0.07 3 1 0.33 -0.06 -0.26 0.01 0.07 0.03 0.15 0.53 0.03 4 1 -0.33 -0.07 0.27 0.04 -0.06 0.01 0.15 -0.53 0.03 5 6 -0.04 0.02 0.01 -0.06 -0.02 0.04 0.07 0.02 0.06 6 1 0.12 0.01 -0.01 0.15 -0.06 -0.20 -0.17 0.04 -0.02 7 1 0.43 -0.11 -0.20 0.39 0.02 -0.11 0.22 0.26 0.10 8 6 0.04 0.02 -0.01 -0.07 0.01 0.04 0.07 -0.02 0.06 9 1 -0.10 0.01 -0.02 0.17 0.06 -0.20 -0.17 -0.04 -0.02 10 1 -0.38 -0.11 0.19 0.44 0.00 -0.14 0.22 -0.26 0.10 11 6 -0.05 0.01 0.03 -0.04 0.00 0.02 0.01 0.01 0.00 12 1 0.27 -0.07 -0.11 0.26 -0.09 -0.11 -0.09 0.04 0.03 13 1 0.08 -0.05 -0.02 0.30 -0.13 -0.10 -0.06 0.04 0.02 14 6 0.05 0.01 -0.03 -0.05 0.00 0.02 0.01 -0.01 0.00 15 1 -0.04 -0.03 0.01 0.32 0.13 -0.10 -0.06 -0.04 0.02 16 1 -0.24 -0.06 0.10 0.30 0.10 -0.13 -0.09 -0.04 0.03 22 23 24 A A A Frequencies -- 1132.9176 1273.1884 1275.4069 Red. masses -- 1.5435 1.4203 1.8768 Frc consts -- 1.1672 1.3565 1.7988 IR Inten -- 0.8402 0.0340 0.2118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 -0.04 0.01 0.00 0.02 -0.03 -0.05 -0.03 2 6 0.01 0.08 0.04 -0.01 0.00 -0.02 -0.03 0.05 -0.04 3 1 0.12 0.32 0.02 0.05 0.09 0.05 -0.08 -0.24 -0.13 4 1 -0.12 0.32 -0.02 -0.05 0.08 -0.05 -0.08 0.25 -0.13 5 6 -0.03 -0.12 0.00 -0.02 0.00 -0.02 0.00 0.02 0.05 6 1 -0.38 -0.13 -0.32 0.01 0.00 -0.01 0.09 0.01 0.00 7 1 0.22 0.21 0.03 -0.04 -0.07 -0.04 0.25 0.05 -0.03 8 6 0.03 -0.12 0.00 0.02 0.00 0.02 0.00 -0.02 0.05 9 1 0.38 -0.13 0.32 -0.01 0.00 0.01 0.09 -0.01 0.00 10 1 -0.22 0.21 -0.03 0.03 -0.07 0.04 0.26 -0.05 -0.03 11 6 0.00 0.00 0.00 0.04 0.00 0.13 0.02 0.18 0.00 12 1 0.02 -0.01 -0.01 -0.14 0.45 -0.08 -0.08 0.39 -0.05 13 1 0.01 0.00 0.00 0.09 -0.45 -0.15 -0.01 0.37 0.09 14 6 0.00 0.00 0.00 -0.04 0.00 -0.13 0.02 -0.18 -0.01 15 1 -0.01 0.00 0.00 -0.09 -0.44 0.15 -0.02 -0.39 0.10 16 1 -0.02 -0.01 0.01 0.14 0.46 0.09 -0.07 -0.36 -0.05 25 26 27 A A A Frequencies -- 1299.2883 1344.0114 1480.0928 Red. masses -- 1.5237 1.4672 1.2199 Frc consts -- 1.5155 1.5615 1.5745 IR Inten -- 0.2834 0.9845 1.8637 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.08 0.05 0.02 0.06 0.05 0.06 0.05 2 6 -0.06 -0.01 -0.08 0.05 -0.02 0.06 -0.05 0.06 -0.05 3 1 0.23 0.41 0.24 0.22 0.45 0.23 -0.12 -0.35 -0.09 4 1 -0.23 0.41 -0.24 0.23 -0.45 0.23 0.12 -0.35 0.09 5 6 -0.07 0.00 -0.09 -0.06 0.00 -0.07 0.01 0.00 0.02 6 1 0.05 -0.01 -0.04 0.03 -0.02 -0.07 -0.20 -0.05 -0.39 7 1 -0.26 -0.28 -0.14 -0.19 -0.22 -0.11 -0.10 -0.36 -0.10 8 6 0.07 0.00 0.09 -0.06 0.00 -0.07 -0.01 0.00 -0.02 9 1 -0.05 -0.01 0.04 0.03 0.02 -0.07 0.21 -0.04 0.39 10 1 0.26 -0.28 0.14 -0.20 0.22 -0.11 0.10 -0.36 0.10 11 6 -0.01 0.00 -0.02 -0.01 0.08 0.00 0.00 0.00 0.00 12 1 0.08 -0.12 0.00 0.05 0.17 -0.08 0.01 0.00 0.00 13 1 -0.02 0.09 0.03 0.07 0.17 0.04 0.01 0.01 0.00 14 6 0.01 0.00 0.02 -0.01 -0.08 0.00 0.00 0.00 0.00 15 1 0.02 0.09 -0.03 0.07 -0.17 0.03 -0.01 0.01 0.00 16 1 -0.08 -0.12 0.00 0.05 -0.17 -0.08 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1515.5663 1530.5995 1570.8470 Red. masses -- 1.1085 1.6531 1.3484 Frc consts -- 1.5002 2.2818 1.9604 IR Inten -- 2.0938 6.9845 2.5349 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.16 0.01 -0.02 -0.03 -0.01 2 6 0.00 0.00 0.00 0.02 -0.16 0.01 -0.02 0.03 -0.01 3 1 0.00 0.01 0.00 -0.15 -0.22 -0.13 0.03 0.03 0.00 4 1 0.00 0.01 0.00 -0.15 0.22 -0.13 0.03 -0.03 0.00 5 6 0.00 0.00 0.00 0.03 -0.01 0.03 0.02 0.04 0.04 6 1 0.00 0.00 0.00 -0.27 -0.05 -0.40 -0.11 0.01 -0.26 7 1 -0.01 0.00 0.00 -0.08 -0.28 -0.04 -0.03 -0.31 -0.08 8 6 0.00 0.00 0.00 0.03 0.01 0.03 0.02 -0.04 0.04 9 1 0.00 0.00 0.00 -0.27 0.05 -0.40 -0.11 -0.01 -0.26 10 1 0.01 0.00 0.00 -0.08 0.28 -0.04 -0.03 0.31 -0.08 11 6 -0.01 -0.07 0.00 -0.02 -0.02 0.01 0.02 0.10 -0.01 12 1 0.01 0.39 -0.30 0.03 0.13 -0.12 -0.02 -0.27 0.27 13 1 0.19 0.40 0.24 0.10 0.13 0.07 -0.18 -0.28 -0.20 14 6 0.01 -0.07 0.00 -0.02 0.02 0.01 0.02 -0.10 -0.01 15 1 -0.19 0.40 -0.24 0.10 -0.13 0.07 -0.18 0.28 -0.20 16 1 -0.01 0.38 0.31 0.03 -0.13 -0.12 -0.02 0.27 0.27 31 32 33 A A A Frequencies -- 1612.1274 1613.6228 3156.8116 Red. masses -- 2.4223 2.2139 1.0731 Frc consts -- 3.7091 3.3964 6.3004 IR Inten -- 1.9684 0.4559 4.2154 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.16 0.04 0.10 0.10 0.10 -0.02 0.02 -0.03 2 6 0.06 -0.17 0.04 -0.10 0.09 -0.10 0.02 0.02 0.03 3 1 -0.10 -0.13 -0.05 -0.09 -0.38 -0.05 0.30 -0.27 0.42 4 1 -0.10 0.15 -0.05 0.09 -0.37 0.05 -0.30 -0.27 -0.41 5 6 -0.05 -0.09 -0.06 -0.09 -0.10 -0.09 -0.01 -0.02 -0.01 6 1 0.07 -0.06 0.22 0.16 -0.07 0.34 0.01 0.27 -0.03 7 1 0.06 0.38 0.08 0.06 0.40 0.04 0.05 -0.06 0.13 8 6 -0.06 0.09 -0.07 0.09 -0.09 0.09 0.01 -0.02 0.01 9 1 0.08 0.07 0.24 -0.15 -0.07 -0.33 -0.02 0.27 0.03 10 1 0.06 -0.40 0.08 -0.06 0.38 -0.04 -0.05 -0.06 -0.13 11 6 0.00 0.13 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 1 0.04 -0.20 0.21 0.02 -0.01 0.00 -0.09 -0.10 -0.15 13 1 -0.10 -0.21 -0.19 0.01 0.00 -0.01 0.02 -0.07 0.13 14 6 0.00 -0.13 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 -0.10 0.21 -0.19 -0.01 0.01 0.00 -0.02 -0.07 -0.13 16 1 0.04 0.20 0.21 -0.01 0.00 0.01 0.09 -0.10 0.16 34 35 36 A A A Frequencies -- 3159.7251 3163.5208 3170.5877 Red. masses -- 1.0574 1.0597 1.0650 Frc consts -- 6.2199 6.2485 6.3076 IR Inten -- 2.8653 18.9657 27.7232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.01 -0.01 0.02 2 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 3 1 0.15 -0.14 0.21 0.13 -0.12 0.19 -0.13 0.11 -0.18 4 1 -0.15 -0.13 -0.21 0.13 0.12 0.18 0.13 0.12 0.18 5 6 0.00 0.00 0.01 -0.01 -0.03 -0.03 -0.02 -0.03 -0.03 6 1 0.00 0.00 0.00 0.03 0.50 -0.06 0.02 0.47 -0.06 7 1 -0.02 0.02 -0.05 0.12 -0.15 0.35 0.13 -0.16 0.37 8 6 0.00 0.00 -0.01 -0.01 0.03 -0.03 0.02 -0.03 0.03 9 1 0.00 -0.01 0.00 0.03 -0.50 -0.06 -0.03 0.47 0.06 10 1 0.02 0.02 0.06 0.12 0.15 0.35 -0.13 -0.16 -0.37 11 6 -0.02 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 12 1 0.23 0.25 0.39 -0.05 -0.05 -0.08 0.06 0.06 0.09 13 1 -0.05 0.18 -0.32 0.01 -0.04 0.06 -0.01 0.05 -0.09 14 6 0.02 -0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 15 1 0.05 0.18 0.33 0.01 0.03 0.06 0.01 0.06 0.10 16 1 -0.24 0.26 -0.39 -0.04 0.05 -0.07 -0.06 0.06 -0.10 37 38 39 A A A Frequencies -- 3174.4885 3183.7652 3242.2678 Red. masses -- 1.0651 1.0912 1.1122 Frc consts -- 6.3242 6.5171 6.8887 IR Inten -- 10.6107 17.9606 1.4348 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.03 0.03 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.01 -0.03 -0.03 -0.04 0.00 0.00 0.00 3 1 -0.05 0.04 -0.07 0.33 -0.30 0.46 -0.01 0.01 -0.02 4 1 -0.05 -0.05 -0.07 0.33 0.30 0.46 0.02 0.01 0.02 5 6 0.00 0.01 0.00 0.01 0.01 0.02 0.00 -0.02 0.01 6 1 0.00 -0.09 0.01 -0.01 -0.15 0.02 0.01 0.16 -0.02 7 1 -0.01 0.02 -0.04 -0.08 0.09 -0.23 -0.05 0.06 -0.15 8 6 0.00 -0.01 0.00 0.01 -0.01 0.02 0.00 -0.02 -0.01 9 1 0.00 0.08 0.01 -0.01 0.14 0.02 -0.01 0.16 0.02 10 1 -0.01 -0.02 -0.04 -0.08 -0.09 -0.22 0.06 0.06 0.15 11 6 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 12 1 -0.25 -0.27 -0.41 -0.02 -0.02 -0.03 0.17 0.19 0.27 13 1 0.05 -0.20 0.37 0.00 -0.02 0.03 0.06 -0.28 0.46 14 6 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 0.01 0.06 15 1 0.05 0.20 0.36 0.00 0.02 0.03 -0.06 -0.28 -0.47 16 1 -0.25 0.27 -0.40 -0.02 0.02 -0.03 -0.17 0.20 -0.28 40 41 42 A A A Frequencies -- 3249.7307 3251.7703 3270.2425 Red. masses -- 1.1140 1.1133 1.1159 Frc consts -- 6.9314 6.9360 7.0311 IR Inten -- 9.6700 20.4617 28.0478 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.05 0.05 -0.07 0.04 -0.04 0.06 -0.01 0.00 -0.01 4 1 -0.06 -0.05 -0.08 -0.04 -0.03 -0.05 -0.01 0.00 -0.01 5 6 0.01 -0.05 0.04 -0.01 0.05 -0.04 0.00 -0.01 0.01 6 1 0.03 0.44 -0.04 -0.03 -0.43 0.04 0.00 0.05 0.00 7 1 -0.16 0.17 -0.44 0.17 -0.18 0.47 -0.02 0.03 -0.07 8 6 0.01 0.05 0.04 0.01 0.05 0.04 0.00 0.01 0.01 9 1 0.03 -0.47 -0.05 0.03 -0.39 -0.04 0.00 -0.05 0.00 10 1 -0.17 -0.18 -0.47 -0.15 -0.17 -0.43 -0.02 -0.02 -0.07 11 6 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.02 -0.01 0.07 12 1 0.02 0.03 0.04 0.07 0.07 0.11 -0.19 -0.22 -0.31 13 1 0.01 -0.05 0.08 0.02 -0.09 0.15 -0.06 0.29 -0.48 14 6 0.00 0.00 -0.01 0.01 0.00 0.02 0.02 0.01 0.07 15 1 0.01 0.04 0.06 -0.02 -0.10 -0.16 -0.06 -0.28 -0.47 16 1 0.02 -0.02 0.03 -0.07 0.08 -0.11 -0.19 0.22 -0.30 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 417.23557 520.09518 799.51656 X 0.99976 -0.00040 0.02172 Y 0.00040 1.00000 0.00006 Z -0.02172 -0.00005 0.99976 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20759 0.16653 0.10833 Rotational constants (GHZ): 4.32547 3.47002 2.25729 1 imaginary frequencies ignored. Zero-point vibrational energy 372016.9 (Joules/Mol) 88.91417 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 200.16 295.39 415.80 549.31 596.99 (Kelvin) 723.50 879.82 919.68 1023.67 1154.69 1207.37 1262.71 1364.92 1388.14 1412.09 1431.90 1473.12 1486.73 1494.70 1618.65 1630.01 1831.83 1835.02 1869.38 1933.73 2129.52 2180.56 2202.19 2260.10 2319.49 2321.64 4541.94 4546.13 4551.60 4561.76 4567.38 4580.72 4664.89 4675.63 4678.57 4705.14 Zero-point correction= 0.141694 (Hartree/Particle) Thermal correction to Energy= 0.148001 Thermal correction to Enthalpy= 0.148946 Thermal correction to Gibbs Free Energy= 0.112196 Sum of electronic and zero-point Energies= -234.352866 Sum of electronic and thermal Energies= -234.346559 Sum of electronic and thermal Enthalpies= -234.345614 Sum of electronic and thermal Free Energies= -234.382364 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.872 24.278 77.346 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.653 Vibrational 91.095 18.316 11.564 Vibration 1 0.615 1.914 2.816 Vibration 2 0.640 1.832 2.085 Vibration 3 0.686 1.694 1.480 Vibration 4 0.751 1.509 1.032 Vibration 5 0.778 1.438 0.909 Vibration 6 0.858 1.244 0.651 Vibration 7 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot 0.247473D-51 -51.606472 -118.828294 Total V=0 0.369819D+14 13.567989 31.241450 Vib (Bot) 0.567856D-64 -64.245762 -147.931333 Vib (Bot) 1 0.146195D+01 0.164934 0.379774 Vib (Bot) 2 0.969221D+00 -0.013577 -0.031262 Vib (Bot) 3 0.662072D+00 -0.179095 -0.412381 Vib (Bot) 4 0.472981D+00 -0.325156 -0.748699 Vib (Bot) 5 0.424810D+00 -0.371805 -0.856112 Vib (Bot) 6 0.326008D+00 -0.486772 -1.120833 Vib (Bot) 7 0.241289D+00 -0.617462 -1.421758 Vib (V=0) 0.848594D+01 0.928700 2.138410 Vib (V=0) 1 0.204509D+01 0.310713 0.715443 Vib (V=0) 2 0.159059D+01 0.201559 0.464106 Vib (V=0) 3 0.132966D+01 0.123741 0.284925 Vib (V=0) 4 0.118827D+01 0.074914 0.172496 Vib (V=0) 5 0.115610D+01 0.062994 0.145050 Vib (V=0) 6 0.109689D+01 0.040164 0.092482 Vib (V=0) 7 0.105518D+01 0.023325 0.053708 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149105D+06 5.173492 11.912406 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010286 0.000023942 -0.000051249 2 6 -0.000005468 -0.000028912 0.000033199 3 1 0.000000925 -0.000014604 0.000005552 4 1 0.000005367 0.000008194 -0.000007766 5 6 0.000016769 0.000004484 0.000013199 6 1 -0.000009772 0.000006664 -0.000004601 7 1 -0.000008573 -0.000013955 0.000011066 8 6 0.000033912 0.000052950 -0.000002659 9 1 0.000007256 -0.000001642 0.000005115 10 1 -0.000034164 -0.000039306 0.000003741 11 6 0.000032723 -0.000012212 -0.000262908 12 1 0.000005688 -0.000000720 -0.000012872 13 1 -0.000027549 0.000019162 -0.000037766 14 6 -0.000000395 -0.000038340 0.000250177 15 1 -0.000031711 0.000030980 0.000061550 16 1 0.000004705 0.000003316 -0.000003777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262908 RMS 0.000057086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000295089 RMS 0.000034881 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 761889 trying DSYEV. Eigenvalues --- -0.03443 0.00173 0.00732 0.01153 0.01554 Eigenvalues --- 0.01787 0.02021 0.02388 0.02675 0.02678 Eigenvalues --- 0.03083 0.03128 0.03502 0.04636 0.05084 Eigenvalues --- 0.05162 0.05419 0.05643 0.05858 0.05922 Eigenvalues --- 0.06331 0.06772 0.07686 0.09659 0.12501 Eigenvalues --- 0.13106 0.14681 0.17635 0.35534 0.35589 Eigenvalues --- 0.36058 0.36157 0.36188 0.36221 0.36442 Eigenvalues --- 0.36649 0.36716 0.36797 0.37998 0.45951 Eigenvalues --- 0.46251 0.50578 Eigenvectors required to have negative eigenvalues: R11 R8 D43 D39 D6 1 0.57891 0.57808 -0.18962 0.18874 -0.17918 D12 D9 D15 A12 A18 1 0.17908 -0.15417 0.15396 -0.11941 -0.11928 Angle between quadratic step and forces= 80.10 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148654 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66092 0.00004 0.00000 0.00004 0.00004 2.66096 R2 2.05685 0.00000 0.00000 -0.00001 -0.00001 2.05684 R3 2.62421 0.00000 0.00000 0.00008 0.00008 2.62428 R4 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R5 2.62434 0.00001 0.00000 -0.00007 -0.00007 2.62427 R6 2.05349 0.00000 0.00000 0.00002 0.00002 2.05351 R7 2.04889 0.00001 0.00000 0.00003 0.00003 2.04892 R8 4.27992 -0.00001 0.00000 -0.00261 -0.00261 4.27732 R9 2.05350 0.00001 0.00000 0.00001 0.00001 2.05351 R10 2.04893 0.00001 0.00000 -0.00001 -0.00001 2.04892 R11 4.27537 0.00000 0.00000 0.00222 0.00222 4.27759 R12 2.05285 0.00000 0.00000 0.00003 0.00003 2.05288 R13 2.04854 -0.00001 0.00000 -0.00002 -0.00002 2.04852 R14 2.63114 0.00030 0.00000 0.00063 0.00063 2.63177 R15 2.04858 -0.00001 0.00000 -0.00006 -0.00006 2.04852 R16 2.05288 -0.00001 0.00000 0.00000 0.00000 2.05288 A1 2.05970 0.00000 0.00000 0.00003 0.00003 2.05973 A2 2.12922 0.00000 0.00000 -0.00026 -0.00026 2.12896 A3 2.07250 0.00001 0.00000 0.00013 0.00013 2.07263 A4 2.05980 -0.00001 0.00000 -0.00007 -0.00007 2.05973 A5 2.12880 0.00001 0.00000 0.00017 0.00017 2.12897 A6 2.07261 0.00001 0.00000 0.00001 0.00001 2.07263 A7 2.09640 0.00000 0.00000 0.00006 0.00006 2.09646 A8 2.10702 0.00000 0.00000 -0.00020 -0.00020 2.10682 A9 1.78312 0.00003 0.00000 0.00020 0.00020 1.78332 A10 1.99811 0.00000 0.00000 -0.00013 -0.00013 1.99798 A11 1.81803 -0.00002 0.00000 -0.00027 -0.00027 1.81776 A12 1.47896 -0.00001 0.00000 0.00070 0.00070 1.47967 A13 2.09651 0.00000 0.00000 -0.00004 -0.00004 2.09647 A14 2.10640 0.00001 0.00000 0.00045 0.00045 2.10685 A15 1.78330 0.00002 0.00000 0.00001 0.00001 1.78331 A16 1.99794 0.00000 0.00000 0.00005 0.00005 1.99798 A17 1.81744 -0.00001 0.00000 0.00033 0.00033 1.81777 A18 1.48099 -0.00003 0.00000 -0.00141 -0.00141 1.47958 A19 1.58698 0.00001 0.00000 -0.00034 -0.00034 1.58664 A20 1.59046 -0.00001 0.00000 0.00091 0.00091 1.59137 A21 1.90518 -0.00002 0.00000 0.00020 0.00020 1.90538 A22 2.00767 -0.00002 0.00000 -0.00033 -0.00033 2.00734 A23 2.09576 0.00000 0.00000 -0.00035 -0.00035 2.09541 A24 2.09571 0.00003 0.00000 0.00033 0.00033 2.09604 A25 1.90568 -0.00003 0.00000 -0.00035 -0.00035 1.90533 A26 1.59246 -0.00001 0.00000 -0.00117 -0.00117 1.59129 A27 1.58617 0.00002 0.00000 0.00054 0.00054 1.58670 A28 2.09515 0.00004 0.00000 0.00091 0.00091 2.09606 A29 2.09575 0.00000 0.00000 -0.00034 -0.00034 2.09541 A30 2.00751 -0.00003 0.00000 -0.00015 -0.00015 2.00735 D1 -0.00048 0.00001 0.00000 0.00046 0.00046 -0.00002 D2 -2.91548 -0.00001 0.00000 -0.00014 -0.00014 -2.91562 D3 2.91554 0.00002 0.00000 0.00000 0.00000 2.91554 D4 0.00055 0.00000 0.00000 -0.00060 -0.00060 -0.00006 D5 -3.00880 -0.00002 0.00000 -0.00051 -0.00051 -3.00931 D6 0.57912 -0.00002 0.00000 0.00023 0.00023 0.57936 D7 -1.01066 -0.00002 0.00000 -0.00067 -0.00067 -1.01134 D8 -0.09436 -0.00001 0.00000 -0.00099 -0.00099 -0.09535 D9 -2.78963 -0.00001 0.00000 -0.00024 -0.00024 -2.78987 D10 1.90377 -0.00001 0.00000 -0.00115 -0.00115 1.90262 D11 3.00946 0.00002 0.00000 -0.00018 -0.00018 3.00928 D12 -0.58028 0.00004 0.00000 0.00099 0.00099 -0.57929 D13 1.01189 0.00002 0.00000 -0.00058 -0.00058 1.01130 D14 0.09606 0.00000 0.00000 -0.00078 -0.00078 0.09528 D15 2.78951 0.00002 0.00000 0.00039 0.00039 2.78990 D16 -1.90151 0.00000 0.00000 -0.00118 -0.00118 -1.90269 D17 2.99916 0.00000 0.00000 0.00231 0.00231 3.00147 D18 -1.27585 -0.00002 0.00000 0.00199 0.00199 -1.27386 D19 0.86236 0.00000 0.00000 0.00279 0.00279 0.86515 D20 -1.08987 0.00001 0.00000 0.00235 0.00235 -1.08752 D21 0.91830 -0.00001 0.00000 0.00204 0.00204 0.92034 D22 3.05652 0.00001 0.00000 0.00283 0.00283 3.05935 D23 0.89899 0.00001 0.00000 0.00237 0.00237 0.90137 D24 2.90716 -0.00002 0.00000 0.00206 0.00206 2.90922 D25 -1.23781 0.00001 0.00000 0.00286 0.00286 -1.23495 D26 -0.86759 0.00000 0.00000 0.00273 0.00273 -0.86486 D27 1.27100 0.00003 0.00000 0.00313 0.00313 1.27413 D28 -3.00415 0.00001 0.00000 0.00296 0.00296 -3.00119 D29 -3.06169 0.00000 0.00000 0.00263 0.00263 -3.05906 D30 -0.92310 0.00003 0.00000 0.00303 0.00303 -0.92008 D31 1.08494 0.00000 0.00000 0.00286 0.00286 1.08779 D32 1.23235 0.00001 0.00000 0.00291 0.00291 1.23526 D33 -2.91225 0.00004 0.00000 0.00331 0.00331 -2.90895 D34 -0.90421 0.00001 0.00000 0.00314 0.00314 -0.90108 D35 0.00278 0.00000 0.00000 -0.00294 -0.00294 -0.00016 D36 -1.79780 0.00002 0.00000 -0.00168 -0.00168 -1.79948 D37 1.79574 -0.00001 0.00000 -0.00267 -0.00267 1.79307 D38 -1.79088 0.00000 0.00000 -0.00247 -0.00247 -1.79335 D39 2.69173 0.00002 0.00000 -0.00121 -0.00121 2.69052 D40 0.00208 0.00000 0.00000 -0.00220 -0.00220 -0.00012 D41 1.80078 -0.00001 0.00000 -0.00151 -0.00151 1.79927 D42 0.00020 0.00001 0.00000 -0.00024 -0.00024 -0.00004 D43 -2.68944 -0.00002 0.00000 -0.00123 -0.00123 -2.69068 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 18 16:45:59 2013.