Entering Link 1 = C:\G09W\l1.exe PID= 3992. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 03-Dec-2012 ****************************************** %mem=750MB %chk=H:\Labs\3rdyearlab\DielsAlder\cyclohexadiene_opt.chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ Cyclohexadiene_opt ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.28592 0.09593 0.13392 C 1.10949 0.09581 0.16009 C 1.80703 1.30356 0.16009 C 1.10938 2.51207 0.15889 C -0.28545 2.51199 0.15841 C -0.98305 1.30378 0.15941 H -0.15585 -0.44397 -0.81514 H 1.35147 -0.67909 -0.58168 H 2.59786 1.48201 0.90308 H 1.65958 3.46421 0.15883 H -0.83537 3.46414 0.13682 H -1.40288 1.71718 1.08783 H 1.50414 -0.69209 0.94486 H 0.06274 -1.1861 0.05847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3957 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(1,14) 1.3307 estimate D2E/DX2 ! ! R5 R(2,3) 1.3947 estimate D2E/DX2 ! ! R6 R(2,8) 1.0997 estimate D2E/DX2 ! ! R7 R(2,13) 1.18 estimate D2E/DX2 ! ! R8 R(3,4) 1.3954 estimate D2E/DX2 ! ! R9 R(3,9) 1.0997 estimate D2E/DX2 ! ! R10 R(4,5) 1.3948 estimate D2E/DX2 ! ! R11 R(4,10) 1.0997 estimate D2E/DX2 ! ! R12 R(5,6) 1.3951 estimate D2E/DX2 ! ! R13 R(5,11) 1.0998 estimate D2E/DX2 ! ! R14 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9631 estimate D2E/DX2 ! ! A2 A(2,1,7) 84.138 estimate D2E/DX2 ! ! A3 A(2,1,14) 74.8717 estimate D2E/DX2 ! ! A4 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A5 A(7,1,14) 56.4302 estimate D2E/DX2 ! ! A6 A(1,2,3) 119.9977 estimate D2E/DX2 ! ! A7 A(1,2,8) 101.9717 estimate D2E/DX2 ! ! A8 A(1,2,13) 110.2989 estimate D2E/DX2 ! ! A9 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A10 A(3,2,13) 114.2637 estimate D2E/DX2 ! ! A11 A(8,2,13) 84.5198 estimate D2E/DX2 ! ! A12 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A13 A(2,3,9) 120.0128 estimate D2E/DX2 ! ! A14 A(4,3,9) 102.6846 estimate D2E/DX2 ! ! A15 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A16 A(3,4,10) 119.9811 estimate D2E/DX2 ! ! A17 A(5,4,10) 120.0249 estimate D2E/DX2 ! ! A18 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A19 A(4,5,11) 119.9999 estimate D2E/DX2 ! ! A20 A(6,5,11) 119.984 estimate D2E/DX2 ! ! A21 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,12) 122.1274 estimate D2E/DX2 ! ! A23 A(5,6,12) 82.2955 estimate D2E/DX2 ! ! A24 L(6,1,14,2,-1) 194.8349 estimate D2E/DX2 ! ! A25 L(6,1,14,2,-2) 181.8307 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -2.4484 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -137.9092 estimate D2E/DX2 ! ! D3 D(6,1,2,13) 133.561 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 118.9548 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -16.506 estimate D2E/DX2 ! ! D6 D(7,1,2,13) -105.0358 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 175.721 estimate D2E/DX2 ! ! D8 D(14,1,2,8) 40.2601 estimate D2E/DX2 ! ! D9 D(14,1,2,13) -48.2696 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 2.4956 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -97.8602 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -98.8521 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 160.7921 estimate D2E/DX2 ! ! D14 D(1,2,3,4) 1.1835 estimate D2E/DX2 ! ! D15 D(1,2,3,9) 129.9558 estimate D2E/DX2 ! ! D16 D(8,2,3,4) 128.7758 estimate D2E/DX2 ! ! D17 D(8,2,3,9) -102.452 estimate D2E/DX2 ! ! D18 D(13,2,3,4) -133.2122 estimate D2E/DX2 ! ! D19 D(13,2,3,9) -4.44 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D21 D(2,3,4,10) -179.9964 estimate D2E/DX2 ! ! D22 D(9,3,4,5) -136.1779 estimate D2E/DX2 ! ! D23 D(9,3,4,10) 43.7915 estimate D2E/DX2 ! ! D24 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D25 D(3,4,5,11) -178.7582 estimate D2E/DX2 ! ! D26 D(10,4,5,6) -179.9563 estimate D2E/DX2 ! ! D27 D(10,4,5,11) 1.2724 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -1.2788 estimate D2E/DX2 ! ! D29 D(4,5,6,12) 121.5112 estimate D2E/DX2 ! ! D30 D(11,5,6,1) 177.4927 estimate D2E/DX2 ! ! D31 D(11,5,6,12) -59.7173 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 80 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285920 0.095931 0.133924 2 6 0 1.109491 0.095808 0.160089 3 6 0 1.807029 1.303559 0.160089 4 6 0 1.109375 2.512068 0.158890 5 6 0 -0.285450 2.511990 0.158411 6 6 0 -0.983051 1.303784 0.159407 7 1 0 -0.155845 -0.443969 -0.815145 8 1 0 1.351471 -0.679092 -0.581679 9 1 0 2.597864 1.482012 0.903077 10 1 0 1.659575 3.464211 0.158831 11 1 0 -0.835375 3.464140 0.136825 12 1 0 -1.402884 1.717180 1.087831 13 1 0 1.504142 -0.692092 0.944860 14 1 0 0.062739 -1.186099 0.058471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395657 0.000000 3 C 2.416503 1.394712 0.000000 4 C 2.790195 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 1.686273 2.803179 3.359714 3.114852 8 H 1.947767 1.099655 2.165330 3.284897 3.661999 9 H 3.290749 2.165375 1.099680 1.957148 3.151012 10 H 3.889843 3.413024 2.165678 1.099680 2.165606 11 H 3.412732 3.889564 3.413349 2.165406 1.099761 12 H 2.187692 3.130748 3.366798 2.793962 1.656564 13 H 2.117290 1.180000 2.165693 3.322684 3.753302 14 H 1.330735 1.658102 3.041590 3.844732 3.715788 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.151348 1.543305 0.000000 9 H 3.661661 3.774203 2.903165 0.000000 10 H 3.413344 4.417946 4.220218 2.315901 0.000000 11 H 2.165516 4.079378 4.739716 4.037710 2.495047 12 H 1.099604 3.137991 4.014455 4.011910 3.646068 13 H 3.284293 2.432023 1.534209 2.434071 4.232830 14 H 2.702476 1.166936 1.525673 3.776114 4.917859 11 12 13 14 11 H 0.000000 12 H 2.068417 0.000000 13 H 4.837409 3.778337 0.000000 14 H 4.736820 3.411255 1.762774 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986310 -0.919882 0.029177 2 6 0 1.231850 0.454004 0.026758 3 6 0 0.167271 1.352503 -0.041027 4 6 0 -1.144430 0.878141 -0.081490 5 6 0 -1.390695 -0.494485 -0.053420 6 6 0 -0.325720 -1.393098 0.015382 7 1 0 1.578226 -0.913213 -0.897502 8 1 0 2.066350 0.535324 -0.684745 9 1 0 0.101726 2.182840 0.676984 10 1 0 -1.983648 1.586765 -0.134995 11 1 0 -2.423368 -0.869057 -0.105911 12 1 0 -0.843577 -1.707699 0.932977 13 1 0 2.045030 0.725950 0.837426 14 1 0 2.311742 -0.804007 0.003480 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8160570 5.0113972 2.7957136 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.1414731707 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.360290836982 A.U. after 15 cycles Convg = 0.7550D-08 -V/T = 1.0179 ********************************************************************** 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) Virtual (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 -- -1.49146 -1.22579 -1.15538 -0.87357 -0.85077 Alpha occ. eigenvalues -- -0.64994 -0.60244 -0.57217 -0.55991 -0.51587 Alpha occ. eigenvalues -- -0.48480 -0.45186 -0.42649 -0.38390 -0.35021 Alpha occ. eigenvalues -- -0.29707 Alpha virt. eigenvalues -- -0.01743 0.05011 0.06132 0.11621 0.14073 Alpha virt. eigenvalues -- 0.14660 0.15277 0.16411 0.16779 0.17345 Alpha virt. eigenvalues -- 0.17894 0.18290 0.19848 0.20892 0.21434 Alpha virt. eigenvalues -- 0.21917 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.257962 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.111160 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.147771 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155158 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.152669 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.097961 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.905442 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.944452 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.874844 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871408 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863350 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850826 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.965970 0.000000 14 H 0.000000 0.801028 Mulliken atomic charges: 1 1 C -0.257962 2 C -0.111160 3 C -0.147771 4 C -0.155158 5 C -0.152669 6 C -0.097961 7 H 0.094558 8 H 0.055548 9 H 0.125156 10 H 0.128592 11 H 0.136650 12 H 0.149174 13 H 0.034030 14 H 0.198972 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035567 2 C -0.021582 3 C -0.022615 4 C -0.026566 5 C -0.016018 6 C 0.051213 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7735 Y= 0.5603 Z= 0.4277 Tot= 1.0465 N-N= 1.341414731707D+02 E-N=-2.256160248605D+02 KE=-2.016310823400D+01 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 -0.039172893 -0.077367308 -0.044728808 2 6 0.136128940 -0.050035860 0.053364483 3 6 0.000142822 0.102426533 0.050546742 4 6 0.046081791 -0.017176080 -0.030459218 5 6 -0.016137634 -0.004934852 -0.043269863 6 6 0.002207961 0.050466707 0.056441240 7 1 -0.068058729 0.011730123 -0.076944912 8 1 0.049056906 -0.005353440 -0.045767378 9 1 0.031427839 -0.014669929 -0.014885170 10 1 0.000490863 0.000435368 0.005082075 11 1 -0.000638640 0.001455122 0.004174483 12 1 -0.064299101 -0.025063683 0.016165028 13 1 0.007532596 0.028968519 0.017106348 14 1 -0.084762719 -0.000881220 0.053174950 ------------------------------------------------------------------- Cartesian Forces: Max 0.136128940 RMS 0.046446702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.225324612 RMS 0.040886751 Search for a local minimum. Step number 1 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02150 0.02153 0.02154 0.02156 0.02157 Eigenvalues --- 0.03000 0.03282 0.03797 0.04716 0.05660 Eigenvalues --- 0.06177 0.07317 0.10008 0.11291 0.11762 Eigenvalues --- 0.12139 0.13724 0.15997 0.16000 0.17141 Eigenvalues --- 0.20957 0.22169 0.22323 0.26185 0.33709 Eigenvalues --- 0.33718 0.33718 0.33720 0.33725 0.33726 Eigenvalues --- 0.41735 0.42517 0.46379 0.46430 0.46463 Eigenvalues --- 0.46496 RFO step: Lambda=-2.43168950D-01 EMin= 2.15001880D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.06858768 RMS(Int)= 0.00323266 Iteration 2 RMS(Cart)= 0.00301876 RMS(Int)= 0.00028962 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00028962 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63741 0.22532 0.00000 0.14346 0.14350 2.78090 R2 2.63584 0.04240 0.00000 0.02660 0.02663 2.66248 R3 2.07796 0.05260 0.00000 0.04026 0.04026 2.11822 R4 2.51473 -0.02437 0.00000 -0.02612 -0.02612 2.48861 R5 2.63562 0.07114 0.00000 0.04639 0.04640 2.68202 R6 2.07805 0.04544 0.00000 0.03478 0.03478 2.11283 R7 2.22988 -0.00545 0.00000 -0.00479 -0.00479 2.22509 R8 2.63697 -0.02109 0.00000 -0.01327 -0.01329 2.62368 R9 2.07809 0.01016 0.00000 0.00778 0.00778 2.08587 R10 2.63584 0.04610 0.00000 0.02715 0.02711 2.66295 R11 2.07809 0.00062 0.00000 0.00048 0.00048 2.07857 R12 2.63643 0.01805 0.00000 0.00957 0.00956 2.64599 R13 2.07825 0.00150 0.00000 0.00115 0.00115 2.07939 R14 2.07795 0.02878 0.00000 0.02203 0.02203 2.09998 A1 2.09375 -0.03690 0.00000 -0.02003 -0.01998 2.07377 A2 1.46848 0.06276 0.00000 0.07183 0.07206 1.54054 A3 1.30676 0.12050 0.00000 0.14771 0.14767 1.45443 A4 2.09447 -0.03576 0.00000 -0.04200 -0.04224 2.05223 A5 0.98489 0.04760 0.00000 0.06301 0.06167 1.04657 A6 2.09436 -0.01915 0.00000 -0.01724 -0.01723 2.07713 A7 1.77974 0.04342 0.00000 0.04972 0.04934 1.82908 A8 1.92508 0.02077 0.00000 0.02271 0.02254 1.94762 A9 2.09458 -0.03420 0.00000 -0.04312 -0.04289 2.05169 A10 1.99428 -0.00849 0.00000 -0.01437 -0.01432 1.97996 A11 1.47515 0.01095 0.00000 0.01746 0.01657 1.49172 A12 2.09429 0.00418 0.00000 0.00511 0.00483 2.09913 A13 2.09462 -0.00133 0.00000 0.00085 0.00069 2.09530 A14 1.79218 0.01290 0.00000 0.01886 0.01870 1.81088 A15 2.09429 0.01775 0.00000 0.01067 0.01048 2.10477 A16 2.09407 -0.00909 0.00000 -0.00558 -0.00553 2.08854 A17 2.09483 -0.00866 0.00000 -0.00510 -0.00505 2.08978 A18 2.09448 0.03044 0.00000 0.02015 0.01998 2.11446 A19 2.09439 -0.01521 0.00000 -0.01007 -0.01002 2.08437 A20 2.09411 -0.01504 0.00000 -0.00983 -0.00978 2.08433 A21 2.09440 0.00289 0.00000 0.00012 -0.00021 2.09419 A22 2.13153 -0.00024 0.00000 0.00383 0.00346 2.13499 A23 1.43633 0.03675 0.00000 0.05439 0.05400 1.49033 A24 3.40051 0.08360 0.00000 0.12769 0.12769 3.52820 A25 3.17354 -0.02767 0.00000 -0.04494 -0.04523 3.12832 D1 -0.04273 -0.01179 0.00000 -0.01917 -0.01918 -0.06191 D2 -2.40697 0.00997 0.00000 0.00736 0.00779 -2.39918 D3 2.33108 -0.02195 0.00000 -0.03431 -0.03455 2.29653 D4 2.07615 -0.02399 0.00000 -0.02924 -0.02965 2.04650 D5 -0.28808 -0.00223 0.00000 -0.00271 -0.00268 -0.29076 D6 -1.83322 -0.03415 0.00000 -0.04439 -0.04502 -1.87824 D7 3.06691 0.01588 0.00000 0.02577 0.02604 3.09295 D8 0.70267 0.03764 0.00000 0.05230 0.05302 0.75569 D9 -0.84246 0.00572 0.00000 0.01063 0.01068 -0.83179 D10 0.04356 0.02785 0.00000 0.04349 0.04317 0.08673 D11 -1.70798 -0.02461 0.00000 -0.03399 -0.03429 -1.74228 D12 -1.72529 -0.00585 0.00000 -0.00997 -0.00988 -1.73517 D13 2.80635 -0.05831 0.00000 -0.08746 -0.08734 2.71901 D14 0.02066 -0.01012 0.00000 -0.01518 -0.01501 0.00565 D15 2.26816 0.01484 0.00000 0.02347 0.02351 2.29166 D16 2.24756 -0.00123 0.00000 -0.00415 -0.00394 2.24362 D17 -1.78812 0.02374 0.00000 0.03450 0.03458 -1.75354 D18 -2.32499 -0.01113 0.00000 -0.01435 -0.01428 -2.33927 D19 -0.07749 0.01383 0.00000 0.02430 0.02424 -0.05325 D20 0.00060 0.01641 0.00000 0.02543 0.02562 0.02621 D21 -3.14153 0.00700 0.00000 0.01125 0.01129 -3.13024 D22 -2.37675 0.00071 0.00000 -0.00074 -0.00070 -2.37745 D23 0.76431 -0.00870 0.00000 -0.01491 -0.01502 0.74928 D24 0.00023 -0.00088 0.00000 -0.00152 -0.00167 -0.00145 D25 -3.11992 -0.01051 0.00000 -0.01517 -0.01539 -3.13531 D26 -3.14083 0.00854 0.00000 0.01266 0.01266 -3.12817 D27 0.02221 -0.00110 0.00000 -0.00098 -0.00105 0.02116 D28 -0.02232 -0.02270 0.00000 -0.03379 -0.03428 -0.05660 D29 2.12077 -0.00033 0.00000 0.00335 0.00340 2.12418 D30 3.09783 -0.01306 0.00000 -0.02015 -0.02057 3.07726 D31 -1.04226 0.00930 0.00000 0.01698 0.01711 -1.02515 Item Value Threshold Converged? Maximum Force 0.225325 0.000450 NO RMS Force 0.040887 0.000300 NO Maximum Displacement 0.387702 0.001800 NO RMS Displacement 0.068279 0.001200 NO Predicted change in Energy=-9.796526D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.305980 0.075098 0.124309 2 6 0 1.164932 0.085394 0.167810 3 6 0 1.844521 1.331332 0.178392 4 6 0 1.127374 2.519935 0.154804 5 6 0 -0.281739 2.507446 0.151909 6 6 0 -0.995414 1.302931 0.170883 7 1 0 -0.239120 -0.445378 -0.866189 8 1 0 1.478515 -0.668295 -0.596180 9 1 0 2.641248 1.520142 0.918626 10 1 0 1.664460 3.479822 0.152436 11 1 0 -0.830764 3.460735 0.127022 12 1 0 -1.452816 1.692506 1.105716 13 1 0 1.580372 -0.681530 0.958797 14 1 0 -0.142425 -1.230709 0.075543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471591 0.000000 3 C 2.491125 1.419266 0.000000 4 C 2.834195 2.434866 1.388392 0.000000 5 C 2.432625 2.821249 2.430005 1.409170 0.000000 6 C 1.408922 2.479818 2.840087 2.446954 1.400196 7 H 1.120916 1.822700 2.930770 3.420938 3.123701 8 H 2.063046 1.118062 2.175416 3.294251 3.707217 9 H 3.377165 2.191286 1.103797 1.968458 3.179068 10 H 3.933901 3.431022 2.156178 1.099932 2.175593 11 H 3.426068 3.921402 3.419670 2.172597 1.100368 12 H 2.212329 3.211710 3.444243 2.871629 1.716187 13 H 2.197085 1.177464 2.174953 3.331815 3.779959 14 H 1.316913 1.857369 3.243854 3.960556 3.741529 6 7 8 9 10 6 C 0.000000 7 H 2.168890 0.000000 8 H 3.254910 1.752959 0.000000 9 H 3.719087 3.917315 2.904452 0.000000 10 H 3.437169 4.479779 4.219227 2.319808 0.000000 11 H 2.164522 4.073602 4.785883 4.055540 2.495427 12 H 1.111259 3.151510 4.130682 4.101960 3.717614 13 H 3.345679 2.587836 1.558366 2.444265 4.239592 14 H 2.675072 1.230022 1.842543 4.003349 5.045775 11 12 13 14 11 H 0.000000 12 H 2.114574 0.000000 13 H 4.864544 3.854590 0.000000 14 H 4.741952 3.365051 2.012402 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.031113 -0.921118 0.020416 2 6 0 1.233854 0.536415 0.029002 3 6 0 0.100989 1.389289 -0.030510 4 6 0 -1.177661 0.851453 -0.088977 5 6 0 -1.370824 -0.544080 -0.058357 6 6 0 -0.285052 -1.423795 0.029671 7 1 0 1.594605 -0.959561 -0.947805 8 1 0 2.054905 0.714889 -0.708619 9 1 0 0.001285 2.226427 0.681970 10 1 0 -2.048044 1.521582 -0.145649 11 1 0 -2.392282 -0.949755 -0.111822 12 1 0 -0.773932 -1.792205 0.957124 13 1 0 2.021244 0.859541 0.842654 14 1 0 2.347705 -0.949901 0.024666 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5146114 4.9535170 2.7130484 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7814601879 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.274414243713 A.U. after 13 cycles Convg = 0.5790D-08 -V/T = 1.0137 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 0.032049557 -0.090485449 -0.055615753 2 6 0.064386617 -0.049519497 0.033924224 3 6 -0.019756987 0.072285508 0.049127121 4 6 0.028650545 -0.017395677 -0.028526030 5 6 -0.011026095 -0.015399626 -0.038833951 6 6 0.020541698 0.048855950 0.062751825 7 1 -0.041648488 0.022047871 -0.052905918 8 1 0.020289258 0.007040560 -0.029167544 9 1 0.027410501 -0.015085900 -0.016596532 10 1 -0.000716481 0.000790857 0.004720432 11 1 0.000087626 0.000780697 0.004561227 12 1 -0.054552341 -0.026199562 0.003422660 13 1 -0.005320640 0.028110996 0.010070433 14 1 -0.060394769 0.034173271 0.053067805 ------------------------------------------------------------------- Cartesian Forces: Max 0.090485449 RMS 0.037318681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.091591774 RMS 0.023998199 Search for a local minimum. Step number 2 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.59D-02 DEPred=-9.80D-02 R= 8.77D-01 SS= 1.41D+00 RLast= 3.38D-01 DXNew= 5.0454D-01 1.0151D+00 Trust test= 8.77D-01 RLast= 3.38D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10868187 RMS(Int)= 0.01827207 Iteration 2 RMS(Cart)= 0.03031360 RMS(Int)= 0.00285333 Iteration 3 RMS(Cart)= 0.00089893 RMS(Int)= 0.00271506 Iteration 4 RMS(Cart)= 0.00000227 RMS(Int)= 0.00271506 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00271506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78090 0.09159 0.28699 0.00000 0.28707 3.06798 R2 2.66248 0.02208 0.05326 0.00000 0.05334 2.71582 R3 2.11822 0.03403 0.08052 0.00000 0.08052 2.19875 R4 2.48861 -0.04335 -0.05224 0.00000 -0.05224 2.43637 R5 2.68202 0.03735 0.09280 0.00000 0.09280 2.77482 R6 2.11283 0.02088 0.06957 0.00000 0.06957 2.18240 R7 2.22509 -0.01342 -0.00958 0.00000 -0.00958 2.21550 R8 2.62368 -0.01950 -0.02659 0.00000 -0.02667 2.59701 R9 2.08587 0.00607 0.01556 0.00000 0.01556 2.10144 R10 2.66295 0.02417 0.05422 0.00000 0.05414 2.71708 R11 2.07857 0.00033 0.00095 0.00000 0.00095 2.07952 R12 2.64599 -0.00164 0.01912 0.00000 0.01912 2.66510 R13 2.07939 0.00053 0.00229 0.00000 0.00229 2.08169 R14 2.09998 0.01615 0.04405 0.00000 0.04405 2.14403 A1 2.07377 -0.01406 -0.03996 0.00000 -0.03949 2.03428 A2 1.54054 0.03459 0.14411 0.00000 0.14399 1.68453 A3 1.45443 0.07475 0.29534 0.00000 0.29473 1.74915 A4 2.05223 -0.02469 -0.08448 0.00000 -0.08659 1.96564 A5 1.04657 0.04112 0.12335 0.00000 0.10706 1.15363 A6 2.07713 -0.00908 -0.03446 0.00000 -0.03426 2.04286 A7 1.82908 0.01777 0.09868 0.00000 0.09604 1.92512 A8 1.94762 0.00885 0.04507 0.00000 0.04364 1.99126 A9 2.05169 -0.01806 -0.08577 0.00000 -0.08388 1.96781 A10 1.97996 -0.00420 -0.02864 0.00000 -0.02820 1.95175 A11 1.49172 0.01185 0.03315 0.00000 0.02755 1.51927 A12 2.09913 0.00017 0.00967 0.00000 0.00790 2.10703 A13 2.09530 -0.00270 0.00137 0.00000 0.00042 2.09573 A14 1.81088 0.01515 0.03740 0.00000 0.03651 1.84740 A15 2.10477 0.00797 0.02096 0.00000 0.01987 2.12464 A16 2.08854 -0.00302 -0.01106 0.00000 -0.01079 2.07775 A17 2.08978 -0.00504 -0.01009 0.00000 -0.00981 2.07997 A18 2.11446 0.01571 0.03996 0.00000 0.03899 2.15345 A19 2.08437 -0.00826 -0.02004 0.00000 -0.01982 2.06455 A20 2.08433 -0.00740 -0.01957 0.00000 -0.01931 2.06502 A21 2.09419 -0.00226 -0.00042 0.00000 -0.00273 2.09146 A22 2.13499 -0.00236 0.00693 0.00000 0.00433 2.13932 A23 1.49033 0.03652 0.10800 0.00000 0.10605 1.59638 A24 3.52820 0.06069 0.25538 0.00000 0.25523 3.78343 A25 3.12832 -0.02812 -0.09045 0.00000 -0.09397 3.03435 D1 -0.06191 -0.01042 -0.03836 0.00000 -0.03808 -0.09999 D2 -2.39918 0.00585 0.01558 0.00000 0.01846 -2.38072 D3 2.29653 -0.01680 -0.06910 0.00000 -0.07031 2.22622 D4 2.04650 -0.02210 -0.05930 0.00000 -0.06371 1.98280 D5 -0.29076 -0.00584 -0.00535 0.00000 -0.00717 -0.29793 D6 -1.87824 -0.02848 -0.09004 0.00000 -0.09594 -1.97418 D7 3.09295 0.01770 0.05209 0.00000 0.05589 -3.13434 D8 0.75569 0.03396 0.10603 0.00000 0.11243 0.86812 D9 -0.83179 0.01131 0.02135 0.00000 0.02366 -0.80813 D10 0.08673 0.02160 0.08634 0.00000 0.08391 0.17064 D11 -1.74228 -0.02622 -0.06859 0.00000 -0.07088 -1.81316 D12 -1.73517 0.00253 -0.01976 0.00000 -0.01799 -1.75317 D13 2.71901 -0.04529 -0.17469 0.00000 -0.17278 2.54622 D14 0.00565 -0.00655 -0.03002 0.00000 -0.02916 -0.02351 D15 2.29166 0.01630 0.04701 0.00000 0.04696 2.33862 D16 2.24362 -0.00850 -0.00787 0.00000 -0.00641 2.23722 D17 -1.75354 0.01435 0.06916 0.00000 0.06971 -1.68384 D18 -2.33927 -0.00543 -0.02855 0.00000 -0.02792 -2.36719 D19 -0.05325 0.01742 0.04848 0.00000 0.04820 -0.00505 D20 0.02621 0.01264 0.05123 0.00000 0.05220 0.07841 D21 -3.13024 0.00516 0.02258 0.00000 0.02281 -3.10743 D22 -2.37745 -0.00062 -0.00139 0.00000 -0.00122 -2.37867 D23 0.74928 -0.00809 -0.03005 0.00000 -0.03061 0.71867 D24 -0.00145 -0.00117 -0.00335 0.00000 -0.00417 -0.00561 D25 -3.13531 -0.00819 -0.03077 0.00000 -0.03181 3.11607 D26 -3.12817 0.00629 0.02532 0.00000 0.02527 -3.10290 D27 0.02116 -0.00073 -0.00210 0.00000 -0.00237 0.01878 D28 -0.05660 -0.01737 -0.06856 0.00000 -0.07109 -0.12769 D29 2.12418 0.00277 0.00681 0.00000 0.00759 2.13176 D30 3.07726 -0.01036 -0.04114 0.00000 -0.04345 3.03381 D31 -1.02515 0.00979 0.03423 0.00000 0.03523 -0.98992 Item Value Threshold Converged? Maximum Force 0.091592 0.000450 NO RMS Force 0.023998 0.000300 NO Maximum Displacement 0.762327 0.001800 NO RMS Displacement 0.134107 0.001200 NO Predicted change in Energy=-4.707118D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343428 0.025337 0.102892 2 6 0 1.277710 0.059397 0.183630 3 6 0 1.917178 1.380890 0.212807 4 6 0 1.162779 2.527595 0.145054 5 6 0 -0.274484 2.488020 0.139410 6 6 0 -1.018048 1.290947 0.195166 7 1 0 -0.412893 -0.442406 -0.960210 8 1 0 1.733432 -0.639682 -0.614707 9 1 0 2.726170 1.592473 0.945869 10 1 0 1.672584 3.502778 0.136337 11 1 0 -0.822937 3.442853 0.108219 12 1 0 -1.551144 1.631754 1.136924 13 1 0 1.732075 -0.662582 0.987872 14 1 0 -0.545830 -1.247944 0.104614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.623504 0.000000 3 C 2.638170 1.468371 0.000000 4 C 2.920912 2.471173 1.374278 0.000000 5 C 2.463918 2.882615 2.456523 1.437819 0.000000 6 C 1.437148 2.605255 2.936657 2.507552 1.410312 7 H 1.163527 2.101979 3.182704 3.539104 3.133004 8 H 2.295767 1.154875 2.191176 3.306739 3.792484 9 H 3.548092 2.242625 1.112032 1.989962 3.233620 10 H 4.019704 3.466272 2.137308 1.100436 2.195636 11 H 3.450995 3.983237 3.430868 2.186806 1.101581 12 H 2.260171 3.373942 3.598080 3.025180 1.832508 13 H 2.358842 1.172393 2.193346 3.348383 3.830464 14 H 1.289270 2.245147 3.604009 4.144355 3.745967 6 7 8 9 10 6 C 0.000000 7 H 2.169243 0.000000 8 H 3.457436 2.182888 0.000000 9 H 3.830619 4.198522 2.898870 0.000000 10 H 3.483556 4.595227 4.210434 2.326940 0.000000 11 H 2.162482 4.050298 4.870804 4.089220 2.496399 12 H 1.134570 3.161601 4.360742 4.281758 3.859317 13 H 3.465232 2.905923 1.602743 2.464805 4.251927 14 H 2.584020 1.341795 2.466260 4.413804 5.243256 11 12 13 14 11 H 0.000000 12 H 2.206490 0.000000 13 H 4.914923 4.008206 0.000000 14 H 4.698976 3.220090 2.512299 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.189990 -0.831800 0.000405 2 6 0 1.171528 0.791263 0.033430 3 6 0 -0.142511 1.445099 -0.010324 4 6 0 -1.294176 0.701093 -0.103931 5 6 0 -1.271145 -0.736066 -0.066969 6 6 0 -0.086112 -1.490187 0.059431 7 1 0 1.700140 -0.936909 -1.040025 8 1 0 1.908052 1.216339 -0.747966 9 1 0 -0.374573 2.277147 0.690003 10 1 0 -2.262176 1.220606 -0.167509 11 1 0 -2.230216 -1.275173 -0.121990 12 1 0 -0.471478 -1.992196 1.001094 13 1 0 1.865126 1.261147 0.853575 14 1 0 2.459684 -1.047378 0.060568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9875640 4.8473549 2.5612531 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 130.4030066121 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.200935306463 A.U. after 13 cycles Convg = 0.6010D-08 -V/T = 1.0101 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 0.072448497 -0.086846177 -0.069362493 2 6 -0.001685375 -0.035652013 0.007633044 3 6 -0.044291570 0.020883178 0.046130872 4 6 -0.003135764 -0.016667415 -0.024897525 5 6 -0.003236604 -0.031344167 -0.029137111 6 6 0.051440591 0.046015377 0.068816005 7 1 -0.004535974 0.033373138 -0.015074694 8 1 -0.016358275 0.021406881 -0.008186854 9 1 0.019717369 -0.016135987 -0.019814472 10 1 -0.003035236 0.001528236 0.003904434 11 1 0.001640218 -0.000171855 0.005102963 12 1 -0.035744132 -0.026677754 -0.018163739 13 1 -0.020805633 0.026350352 0.002905127 14 1 -0.012418114 0.063938207 0.050144444 ------------------------------------------------------------------- Cartesian Forces: Max 0.086846177 RMS 0.034216522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.061128828 RMS 0.017047645 Search for a local minimum. Step number 3 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02158 0.02163 Eigenvalues --- 0.02834 0.03040 0.03958 0.04238 0.06178 Eigenvalues --- 0.06706 0.08338 0.10127 0.11627 0.12078 Eigenvalues --- 0.12873 0.14122 0.15990 0.15999 0.16686 Eigenvalues --- 0.21424 0.22125 0.22302 0.26071 0.33665 Eigenvalues --- 0.33709 0.33718 0.33718 0.33724 0.34462 Eigenvalues --- 0.40430 0.42909 0.45670 0.46408 0.46457 Eigenvalues --- 0.52767 RFO step: Lambda=-1.15461738D-01 EMin= 2.15174895D-02 Quartic linear search produced a step of 0.43463. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.971 Iteration 1 RMS(Cart)= 0.08992521 RMS(Int)= 0.01886108 Iteration 2 RMS(Cart)= 0.02132310 RMS(Int)= 0.00415876 Iteration 3 RMS(Cart)= 0.00063913 RMS(Int)= 0.00412717 Iteration 4 RMS(Cart)= 0.00000558 RMS(Int)= 0.00412717 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00412717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06798 -0.05610 0.12477 -0.15874 -0.03373 3.03425 R2 2.71582 -0.01090 0.02318 -0.03615 -0.01314 2.70268 R3 2.19875 0.00063 0.03500 -0.01403 0.02096 2.21971 R4 2.43637 -0.06113 -0.02270 -0.22269 -0.24539 2.19097 R5 2.77482 -0.01584 0.04033 -0.04635 -0.00594 2.76888 R6 2.18240 -0.01375 0.03024 -0.04542 -0.01518 2.16721 R7 2.21550 -0.02230 -0.00417 -0.06228 -0.06645 2.14906 R8 2.59701 -0.01431 -0.01159 -0.01664 -0.02847 2.56854 R9 2.10144 -0.00179 0.00676 -0.00742 -0.00066 2.10078 R10 2.71708 -0.01289 0.02353 -0.03296 -0.00950 2.70759 R11 2.07952 -0.00008 0.00041 -0.00037 0.00005 2.07957 R12 2.66510 -0.03440 0.00831 -0.07069 -0.06225 2.60285 R13 2.08169 -0.00111 0.00100 -0.00312 -0.00213 2.07956 R14 2.14403 -0.00630 0.01915 -0.02376 -0.00461 2.13941 A1 2.03428 0.00844 -0.01717 0.04007 0.02372 2.05800 A2 1.68453 -0.00024 0.06258 -0.00298 0.05915 1.74368 A3 1.74915 0.02060 0.12810 0.10884 0.23540 1.98455 A4 1.96564 -0.01028 -0.03764 -0.02746 -0.06827 1.89737 A5 1.15363 0.03407 0.04653 0.19566 0.22042 1.37405 A6 2.04286 -0.00071 -0.01489 -0.02006 -0.03593 2.00693 A7 1.92512 -0.00942 0.04174 -0.04933 -0.00925 1.91587 A8 1.99126 -0.00281 0.01897 -0.01181 0.00535 1.99661 A9 1.96781 0.00075 -0.03646 0.01182 -0.02485 1.94296 A10 1.95175 0.00034 -0.01226 0.00508 -0.00744 1.94431 A11 1.51927 0.01542 0.01197 0.09087 0.10121 1.62048 A12 2.10703 -0.00208 0.00343 0.00573 0.00619 2.11322 A13 2.09573 -0.00599 0.00018 -0.01632 -0.02079 2.07494 A14 1.84740 0.01687 0.01587 0.08006 0.09468 1.94208 A15 2.12464 -0.00208 0.00863 -0.00638 0.00205 2.12668 A16 2.07775 0.00435 -0.00469 0.01617 0.01118 2.08893 A17 2.07997 -0.00244 -0.00426 -0.01098 -0.01557 2.06440 A18 2.15345 -0.00207 0.01695 -0.02110 -0.00395 2.14950 A19 2.06455 -0.00027 -0.00861 0.00533 -0.00344 2.06111 A20 2.06502 0.00229 -0.00839 0.01555 0.00677 2.07179 A21 2.09146 -0.00342 -0.00118 -0.01213 -0.01959 2.07187 A22 2.13932 -0.00599 0.00188 0.00403 -0.00818 2.13114 A23 1.59638 0.03341 0.04609 0.17974 0.22195 1.81833 A24 3.78343 0.02903 0.11093 0.14891 0.25912 4.04255 A25 3.03435 -0.02666 -0.04084 -0.18559 -0.23143 2.80293 D1 -0.09999 -0.00755 -0.01655 -0.05685 -0.07253 -0.17252 D2 -2.38072 0.00136 0.00802 -0.00658 0.00156 -2.37916 D3 2.22622 -0.01095 -0.03056 -0.08410 -0.11582 2.11040 D4 1.98280 -0.01648 -0.02769 -0.07497 -0.10534 1.87745 D5 -0.29793 -0.00757 -0.00312 -0.02470 -0.03125 -0.32918 D6 -1.97418 -0.01988 -0.04170 -0.10223 -0.14863 -2.12281 D7 -3.13434 0.01911 0.02429 0.12874 0.15889 -2.97545 D8 0.86812 0.02802 0.04887 0.17900 0.23298 1.10110 D9 -0.80813 0.01571 0.01028 0.10148 0.11561 -0.69252 D10 0.17064 0.01328 0.03647 0.09405 0.13045 0.30109 D11 -1.81316 -0.02793 -0.03081 -0.16645 -0.19539 -2.00854 D12 -1.75317 0.01534 -0.00782 0.09155 0.08827 -1.66490 D13 2.54622 -0.02587 -0.07510 -0.16895 -0.23756 2.30866 D14 -0.02351 -0.00244 -0.01267 -0.01602 -0.03000 -0.05351 D15 2.33862 0.01705 0.02041 0.11608 0.13370 2.47232 D16 2.23722 -0.01632 -0.00278 -0.09649 -0.09806 2.13916 D17 -1.68384 0.00316 0.03030 0.03562 0.06564 -1.61819 D18 -2.36719 0.00227 -0.01213 0.01780 0.00579 -2.36140 D19 -0.00505 0.02175 0.02095 0.14991 0.16949 0.16444 D20 0.07841 0.00705 0.02269 0.05283 0.07625 0.15466 D21 -3.10743 0.00260 0.00991 0.02104 0.03353 -3.07390 D22 -2.37867 -0.00230 -0.00053 -0.03001 -0.03461 -2.41329 D23 0.71867 -0.00676 -0.01331 -0.06180 -0.07733 0.64134 D24 -0.00561 -0.00127 -0.00181 -0.01586 -0.01605 -0.02166 D25 3.11607 -0.00417 -0.01382 -0.02910 -0.03926 3.07681 D26 -3.10290 0.00302 0.01098 0.01531 0.02544 -3.07746 D27 0.01878 0.00013 -0.00103 0.00207 0.00222 0.02101 D28 -0.12769 -0.00839 -0.03090 -0.05754 -0.08889 -0.21658 D29 2.13176 0.00787 0.00330 0.07869 0.09106 2.22283 D30 3.03381 -0.00547 -0.01888 -0.04418 -0.06542 2.96839 D31 -0.98992 0.01079 0.01531 0.09204 0.11452 -0.87539 Item Value Threshold Converged? Maximum Force 0.061129 0.000450 NO RMS Force 0.017048 0.000300 NO Maximum Displacement 0.419905 0.001800 NO RMS Displacement 0.104131 0.001200 NO Predicted change in Energy=-7.967326D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274846 0.026037 0.081873 2 6 0 1.326333 0.043528 0.200409 3 6 0 1.929262 1.378259 0.243552 4 6 0 1.166592 2.496899 0.123387 5 6 0 -0.265045 2.440991 0.137142 6 6 0 -0.971975 1.263938 0.246411 7 1 0 -0.391122 -0.326680 -1.032489 8 1 0 1.784215 -0.594088 -0.635672 9 1 0 2.799122 1.553186 0.913315 10 1 0 1.649544 3.485304 0.094663 11 1 0 -0.821104 3.389814 0.097977 12 1 0 -1.680624 1.445177 1.110520 13 1 0 1.744179 -0.627196 1.018230 14 1 0 -0.741366 -1.025740 0.224559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.605655 0.000000 3 C 2.590894 1.465228 0.000000 4 C 2.860878 2.459772 1.359213 0.000000 5 C 2.415606 2.878249 2.440431 1.432793 0.000000 6 C 1.430196 2.602640 2.903489 2.471597 1.377368 7 H 1.174621 2.146333 3.149489 3.425656 3.007314 8 H 2.266971 1.146840 2.164307 3.242195 3.742781 9 H 3.531679 2.226299 1.111683 2.044440 3.283255 10 H 3.958531 3.458536 2.130739 1.100461 2.181294 11 H 3.407881 3.977388 3.410580 2.179192 1.100455 12 H 2.246839 3.440162 3.713137 3.191738 1.985693 13 H 2.319469 1.137232 2.157831 3.300655 3.771879 14 H 1.159413 2.327939 3.593303 4.007434 3.500393 6 7 8 9 10 6 C 0.000000 7 H 2.122037 0.000000 8 H 3.439028 2.227344 0.000000 9 H 3.840520 4.183026 2.835521 0.000000 10 H 3.439456 4.468335 4.146440 2.392656 0.000000 11 H 2.136385 3.908346 4.816368 4.140534 2.472495 12 H 1.132130 3.065091 4.383252 4.485386 4.035357 13 H 3.398468 2.975781 1.654718 2.424454 4.215992 14 H 2.301366 1.480380 2.702754 4.433994 5.107137 11 12 13 14 11 H 0.000000 12 H 2.354917 0.000000 13 H 4.854268 4.004063 0.000000 14 H 4.418088 2.787932 2.639448 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.098425 -0.891198 -0.046724 2 6 0 1.244890 0.705631 0.035813 3 6 0 -0.020287 1.444621 0.025156 4 6 0 -1.208652 0.799294 -0.111966 5 6 0 -1.302909 -0.629621 -0.064887 6 6 0 -0.209586 -1.451835 0.095594 7 1 0 1.467959 -1.071398 -1.147045 8 1 0 1.949847 1.073760 -0.790479 9 1 0 -0.122025 2.344489 0.669924 10 1 0 -2.140054 1.381270 -0.181293 11 1 0 -2.303137 -1.085092 -0.120486 12 1 0 -0.487796 -2.115925 0.969265 13 1 0 1.932543 1.072088 0.864148 14 1 0 2.091372 -1.460544 0.138042 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0367326 4.9745138 2.6198814 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.0959564110 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.118089578915 A.U. after 13 cycles Convg = 0.2462D-08 -V/T = 1.0059 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 0.043145878 -0.067194273 -0.066631316 2 6 -0.017183501 -0.028340292 -0.001295089 3 6 -0.025596663 0.013027359 0.038614236 4 6 0.002339801 -0.004153498 -0.018172178 5 6 -0.010529367 -0.006897779 -0.020122967 6 6 0.029077652 0.041411776 0.064568965 7 1 0.005406191 0.025028321 -0.001884396 8 1 -0.013654791 0.015010330 -0.004673108 9 1 0.012902948 -0.010730376 -0.019972181 10 1 -0.001867562 0.001777929 0.003128009 11 1 0.001736176 0.002149939 0.005793340 12 1 -0.018039762 -0.018050497 -0.028266828 13 1 -0.014000256 0.012164346 0.008549446 14 1 0.006263255 0.024796715 0.040364067 ------------------------------------------------------------------- Cartesian Forces: Max 0.067194273 RMS 0.025755272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.053988044 RMS 0.011477424 Search for a local minimum. Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.28D-02 DEPred=-7.97D-02 R= 1.04D+00 SS= 1.41D+00 RLast= 8.68D-01 DXNew= 8.4853D-01 2.6042D+00 Trust test= 1.04D+00 RLast= 8.68D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02090 0.02155 0.02158 0.02168 0.02170 Eigenvalues --- 0.02684 0.02746 0.03225 0.04329 0.05874 Eigenvalues --- 0.06620 0.09177 0.10209 0.11548 0.11807 Eigenvalues --- 0.13556 0.14352 0.15953 0.15987 0.17754 Eigenvalues --- 0.21295 0.22046 0.22332 0.26224 0.33618 Eigenvalues --- 0.33709 0.33717 0.33718 0.33847 0.34562 Eigenvalues --- 0.40752 0.42736 0.45821 0.46115 0.47062 Eigenvalues --- 0.53284 RFO step: Lambda=-3.66836302D-02 EMin= 2.09036402D-02 Quartic linear search produced a step of 0.82412. Iteration 1 RMS(Cart)= 0.07569449 RMS(Int)= 0.03095600 Iteration 2 RMS(Cart)= 0.02823892 RMS(Int)= 0.01124684 Iteration 3 RMS(Cart)= 0.00131464 RMS(Int)= 0.01114815 Iteration 4 RMS(Cart)= 0.00003531 RMS(Int)= 0.01114809 Iteration 5 RMS(Cart)= 0.00000129 RMS(Int)= 0.01114809 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.01114809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03425 -0.05399 -0.02780 -0.08786 -0.11373 2.92052 R2 2.70268 0.01545 -0.01083 0.07371 0.06420 2.76688 R3 2.21971 -0.00626 0.01728 -0.02277 -0.00549 2.21422 R4 2.19097 -0.02005 -0.20224 0.07671 -0.12552 2.06545 R5 2.76888 -0.00111 -0.00490 0.02476 0.01836 2.78724 R6 2.16721 -0.01039 -0.01251 -0.01293 -0.02544 2.14177 R7 2.14906 -0.00617 -0.05476 0.02482 -0.02994 2.11912 R8 2.56854 0.00017 -0.02346 0.01959 -0.00750 2.56104 R9 2.10078 -0.00363 -0.00054 -0.01096 -0.01151 2.08927 R10 2.70759 -0.00226 -0.00783 0.01467 0.00603 2.71362 R11 2.07957 0.00070 0.00004 0.00335 0.00339 2.08296 R12 2.60285 -0.01097 -0.05131 0.01926 -0.02956 2.57329 R13 2.07956 0.00077 -0.00175 0.00604 0.00428 2.08384 R14 2.13941 -0.01317 -0.00380 -0.04175 -0.04555 2.09387 A1 2.05800 0.00291 0.01955 -0.04121 -0.01626 2.04174 A2 1.74368 -0.00396 0.04875 -0.01723 0.03406 1.77774 A3 1.98455 -0.00191 0.19400 -0.13302 0.05429 2.03884 A4 1.89737 -0.00403 -0.05626 0.00789 -0.05469 1.84268 A5 1.37405 0.02441 0.18165 0.13391 0.28671 1.66075 A6 2.00693 0.00199 -0.02961 0.01292 -0.01553 1.99140 A7 1.91587 -0.00985 -0.00762 -0.04221 -0.05068 1.86519 A8 1.99661 -0.00405 0.00441 -0.01966 -0.01962 1.97699 A9 1.94296 0.00132 -0.02048 -0.00265 -0.02581 1.91715 A10 1.94431 -0.00004 -0.00613 0.00212 -0.00723 1.93708 A11 1.62048 0.01204 0.08341 0.05446 0.13897 1.75946 A12 2.11322 0.00280 0.00510 0.03043 0.02471 2.13793 A13 2.07494 -0.00612 -0.01713 -0.00676 -0.03645 2.03849 A14 1.94208 0.00954 0.07803 0.03257 0.10530 2.04739 A15 2.12668 -0.00364 0.00169 -0.02030 -0.01599 2.11069 A16 2.08893 0.00407 0.00922 0.01417 0.02192 2.11085 A17 2.06440 -0.00059 -0.01283 0.00512 -0.00957 2.05484 A18 2.14950 -0.00850 -0.00325 -0.04450 -0.03956 2.10993 A19 2.06111 0.00195 -0.00284 0.00811 0.00179 2.06290 A20 2.07179 0.00652 0.00558 0.03619 0.03701 2.10880 A21 2.07187 0.00256 -0.01615 0.05447 0.01627 2.08813 A22 2.13114 -0.00802 -0.00674 -0.00100 -0.05407 2.07708 A23 1.81833 0.02108 0.18291 0.07745 0.23759 2.05592 A24 4.04255 0.00101 0.21355 -0.17422 0.03803 4.08058 A25 2.80293 -0.01863 -0.19072 -0.10301 -0.29962 2.50331 D1 -0.17252 -0.00420 -0.05978 -0.02551 -0.08131 -0.25384 D2 -2.37916 0.00075 0.00128 0.00352 0.00272 -2.37644 D3 2.11040 -0.00635 -0.09545 -0.02922 -0.12535 1.98505 D4 1.87745 -0.01050 -0.08681 -0.04714 -0.13275 1.74471 D5 -0.32918 -0.00555 -0.02576 -0.01811 -0.04871 -0.37789 D6 -2.12281 -0.01264 -0.12249 -0.05085 -0.17678 -2.29959 D7 -2.97545 0.01443 0.13095 0.07750 0.21831 -2.75714 D8 1.10110 0.01938 0.19201 0.10653 0.30234 1.40344 D9 -0.69252 0.01229 0.09528 0.07379 0.17427 -0.51825 D10 0.30109 0.00828 0.10751 0.03541 0.14387 0.44496 D11 -2.00854 -0.02186 -0.16102 -0.17340 -0.30900 -2.31754 D12 -1.66490 0.01450 0.07275 0.07597 0.14785 -1.51705 D13 2.30866 -0.01563 -0.19578 -0.13284 -0.30503 2.00363 D14 -0.05351 -0.00093 -0.02473 0.00652 -0.02225 -0.07576 D15 2.47232 0.01350 0.11018 0.11927 0.21996 2.69228 D16 2.13916 -0.01168 -0.08081 -0.04310 -0.12126 2.01790 D17 -1.61819 0.00275 0.05410 0.06965 0.12095 -1.49725 D18 -2.36140 0.00312 0.00477 0.02078 0.02660 -2.33479 D19 0.16444 0.01755 0.13968 0.13353 0.26881 0.43325 D20 0.15466 0.00420 0.06284 0.01930 0.08313 0.23779 D21 -3.07390 0.00197 0.02763 0.00573 0.04207 -3.03184 D22 -2.41329 -0.00439 -0.02853 -0.07307 -0.11518 -2.52847 D23 0.64134 -0.00663 -0.06373 -0.08663 -0.15624 0.48509 D24 -0.02166 -0.00087 -0.01323 -0.01939 -0.02617 -0.04783 D25 3.07681 -0.00171 -0.03236 -0.02390 -0.04226 3.03455 D26 -3.07746 0.00111 0.02097 -0.00647 0.01208 -3.06538 D27 0.02101 0.00026 0.00183 -0.01098 -0.00401 0.01700 D28 -0.21658 -0.00341 -0.07325 -0.01011 -0.08473 -0.30131 D29 2.22283 0.01105 0.07505 0.13373 0.24289 2.46572 D30 2.96839 -0.00245 -0.05392 -0.00489 -0.06733 2.90105 D31 -0.87539 0.01201 0.09438 0.13894 0.26029 -0.61510 Item Value Threshold Converged? Maximum Force 0.053988 0.000450 NO RMS Force 0.011477 0.000300 NO Maximum Displacement 0.360845 0.001800 NO RMS Displacement 0.098807 0.001200 NO Predicted change in Energy=-6.052873D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214795 0.005585 0.065223 2 6 0 1.322615 0.019184 0.222299 3 6 0 1.910325 1.370817 0.278440 4 6 0 1.170266 2.493977 0.112584 5 6 0 -0.264133 2.446626 0.160652 6 6 0 -0.919655 1.263605 0.318905 7 1 0 -0.337793 -0.198206 -1.082057 8 1 0 1.748467 -0.549147 -0.660984 9 1 0 2.875628 1.473015 0.807669 10 1 0 1.649189 3.485187 0.056899 11 1 0 -0.818427 3.399177 0.123232 12 1 0 -1.820231 1.254226 0.964352 13 1 0 1.686567 -0.612718 1.074209 14 1 0 -0.734860 -0.901897 0.382454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545474 0.000000 3 C 2.534848 1.474946 0.000000 4 C 2.848286 2.481904 1.355243 0.000000 5 C 2.443404 2.900698 2.428890 1.435985 0.000000 6 C 1.464171 2.566261 2.832299 2.433959 1.361725 7 H 1.171713 2.122630 3.060526 3.308967 2.923165 8 H 2.165526 1.133375 2.143590 3.192700 3.701392 9 H 3.500756 2.206384 1.105594 2.105651 3.350321 10 H 3.947421 3.485281 2.141922 1.102255 2.179489 11 H 3.447347 4.002278 3.403589 2.185040 1.102721 12 H 2.223726 3.457377 3.794880 3.347471 2.118772 13 H 2.239537 1.121388 2.148890 3.292848 3.741578 14 H 1.092990 2.259922 3.488990 3.903113 3.388715 6 7 8 9 10 6 C 0.000000 7 H 2.106692 0.000000 8 H 3.371221 2.157068 0.000000 9 H 3.832352 4.085354 2.741637 0.000000 10 H 3.406323 4.337361 4.098910 2.473185 0.000000 11 H 2.146905 3.824251 4.774223 4.221919 2.470006 12 H 1.108028 2.914613 4.316188 4.703563 4.223451 13 H 3.299010 2.986526 1.737460 2.415614 4.222457 14 H 2.174301 1.672613 2.716636 4.342423 5.003617 11 12 13 14 11 H 0.000000 12 H 2.512351 0.000000 13 H 4.824381 3.974315 0.000000 14 H 4.309688 2.483042 2.534849 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.019594 -0.960245 -0.100229 2 6 0 1.329766 0.547375 0.038931 3 6 0 0.132727 1.408748 0.063459 4 6 0 -1.119069 0.920885 -0.114529 5 6 0 -1.377612 -0.490120 -0.049154 6 6 0 -0.363040 -1.378819 0.138338 7 1 0 1.210490 -1.140920 -1.242081 8 1 0 1.989114 0.829834 -0.838575 9 1 0 0.229263 2.381683 0.579615 10 1 0 -1.985241 1.597942 -0.193924 11 1 0 -2.425315 -0.830640 -0.097729 12 1 0 -0.554813 -2.251105 0.794132 13 1 0 2.011137 0.782091 0.898089 14 1 0 1.791165 -1.655826 0.239581 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1314886 4.9981127 2.6585770 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5827226490 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.598366713574E-01 A.U. after 12 cycles Convg = 0.8549D-08 -V/T = 1.0030 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 0.016484921 -0.004449961 -0.052146352 2 6 -0.009555548 -0.009768525 -0.002005832 3 6 -0.012310481 0.009126413 0.023189279 4 6 0.008531965 -0.005123201 -0.006845732 5 6 -0.014957051 -0.006935860 -0.009092374 6 6 0.018749076 0.016546340 0.031894896 7 1 0.000484661 0.009944260 0.010841255 8 1 -0.001553660 0.005932700 -0.001163519 9 1 0.006680776 -0.004057251 -0.016003348 10 1 -0.001005312 -0.000675619 0.002256911 11 1 0.002165079 -0.000750109 0.005399158 12 1 -0.006938390 -0.003732626 -0.018972004 13 1 -0.005680573 0.003901715 0.006988468 14 1 -0.001095463 -0.009958274 0.025659193 ------------------------------------------------------------------- Cartesian Forces: Max 0.052146352 RMS 0.013808220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018297756 RMS 0.005583333 Search for a local minimum. Step number 5 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.83D-02 DEPred=-6.05D-02 R= 9.62D-01 SS= 1.41D+00 RLast= 1.06D+00 DXNew= 1.4270D+00 3.1906D+00 Trust test= 9.62D-01 RLast= 1.06D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01973 0.02158 0.02161 0.02179 0.02190 Eigenvalues --- 0.02387 0.02497 0.03138 0.04666 0.05893 Eigenvalues --- 0.06731 0.09376 0.10161 0.11526 0.12577 Eigenvalues --- 0.14362 0.15125 0.15896 0.15982 0.19690 Eigenvalues --- 0.21006 0.21858 0.22094 0.26293 0.33689 Eigenvalues --- 0.33716 0.33718 0.33797 0.33860 0.34349 Eigenvalues --- 0.39698 0.42157 0.44107 0.46096 0.46571 Eigenvalues --- 0.52681 RFO step: Lambda=-1.71340421D-02 EMin= 1.97310168D-02 Quartic linear search produced a step of 0.60012. Iteration 1 RMS(Cart)= 0.07396593 RMS(Int)= 0.02803347 Iteration 2 RMS(Cart)= 0.02071822 RMS(Int)= 0.01029425 Iteration 3 RMS(Cart)= 0.00094728 RMS(Int)= 0.01024721 Iteration 4 RMS(Cart)= 0.00001952 RMS(Int)= 0.01024719 Iteration 5 RMS(Cart)= 0.00000083 RMS(Int)= 0.01024719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92052 -0.01830 -0.06825 -0.00579 -0.07188 2.84864 R2 2.76688 0.00350 0.03853 -0.01313 0.02753 2.79441 R3 2.21422 -0.01240 -0.00330 -0.04473 -0.04803 2.16619 R4 2.06545 0.01624 -0.07533 0.17072 0.09540 2.16085 R5 2.78724 -0.00084 0.01102 -0.00726 0.00169 2.78893 R6 2.14177 -0.00265 -0.01527 0.00155 -0.01372 2.12805 R7 2.11912 0.00127 -0.01797 0.01455 -0.00341 2.11570 R8 2.56104 -0.00562 -0.00450 -0.02036 -0.02906 2.53198 R9 2.08927 -0.00220 -0.00690 -0.00373 -0.01064 2.07863 R10 2.71362 0.00436 0.00362 0.01081 0.01338 2.72699 R11 2.08296 -0.00116 0.00203 -0.00635 -0.00431 2.07865 R12 2.57329 -0.01072 -0.01774 -0.02609 -0.04100 2.53229 R13 2.08384 -0.00192 0.00257 -0.01006 -0.00749 2.07635 R14 2.09387 -0.00538 -0.02733 -0.00179 -0.02912 2.06475 A1 2.04174 0.00046 -0.00976 -0.01147 -0.01593 2.02581 A2 1.77774 0.00072 0.02044 0.03866 0.06483 1.84257 A3 2.03884 -0.00891 0.03258 -0.10244 -0.07423 1.96462 A4 1.84268 -0.00216 -0.03282 0.00785 -0.02874 1.81394 A5 1.66075 0.01053 0.17206 0.03290 0.19689 1.85765 A6 1.99140 0.00180 -0.00932 0.01252 0.00788 1.99928 A7 1.86519 -0.00236 -0.03042 0.01206 -0.01799 1.84719 A8 1.97699 -0.00174 -0.01178 -0.00377 -0.02041 1.95658 A9 1.91715 -0.00117 -0.01549 -0.01538 -0.03271 1.88445 A10 1.93708 -0.00113 -0.00434 -0.01497 -0.02279 1.91429 A11 1.75946 0.00485 0.08340 0.00947 0.09420 1.85365 A12 2.13793 -0.00081 0.01483 -0.00611 -0.00316 2.13477 A13 2.03849 -0.00152 -0.02188 0.01649 -0.01804 2.02045 A14 2.04739 0.00441 0.06320 0.01735 0.07095 2.11834 A15 2.11069 -0.00072 -0.00960 -0.00002 -0.00542 2.10527 A16 2.11085 0.00068 0.01315 -0.00371 0.00765 2.11849 A17 2.05484 0.00002 -0.00574 0.00470 -0.00310 2.05173 A18 2.10993 -0.00240 -0.02374 0.00213 -0.01140 2.09854 A19 2.06290 0.00025 0.00107 -0.00146 -0.00476 2.05815 A20 2.10880 0.00213 0.02221 -0.00122 0.01533 2.12413 A21 2.08813 0.00093 0.00976 0.01080 0.00030 2.08843 A22 2.07708 -0.00325 -0.03245 0.02282 -0.04635 2.03073 A23 2.05592 0.00586 0.14258 -0.00181 0.10707 2.16298 A24 4.08058 -0.00844 0.02282 -0.11391 -0.09015 3.99043 A25 2.50331 -0.00788 -0.17981 -0.05658 -0.23796 2.26534 D1 -0.25384 -0.00140 -0.04880 -0.01225 -0.05826 -0.31209 D2 -2.37644 0.00063 0.00163 -0.00930 -0.00956 -2.38600 D3 1.98505 -0.00296 -0.07523 -0.02562 -0.10130 1.88375 D4 1.74471 -0.00333 -0.07966 0.01731 -0.05852 1.68619 D5 -0.37789 -0.00130 -0.02923 0.02026 -0.00982 -0.38772 D6 -2.29959 -0.00489 -0.10609 0.00394 -0.10157 -2.40116 D7 -2.75714 0.00648 0.13101 0.04433 0.17970 -2.57744 D8 1.40344 0.00851 0.18144 0.04728 0.22840 1.63184 D9 -0.51825 0.00492 0.10458 0.03096 0.13666 -0.38159 D10 0.44496 0.00252 0.08634 -0.01447 0.07016 0.51512 D11 -2.31754 -0.00908 -0.18544 -0.10725 -0.26179 -2.57933 D12 -1.51705 0.00284 0.08873 -0.06151 0.01769 -1.49936 D13 2.00363 -0.00876 -0.18306 -0.15429 -0.31425 1.68938 D14 -0.07576 0.00029 -0.01335 0.03254 0.01626 -0.05951 D15 2.69228 0.00749 0.13200 0.12030 0.24293 2.93520 D16 2.01790 -0.00238 -0.07277 0.04536 -0.02459 1.99330 D17 -1.49725 0.00482 0.07258 0.13312 0.20208 -1.29517 D18 -2.33479 0.00217 0.01596 0.04036 0.05758 -2.27721 D19 0.43325 0.00938 0.16132 0.12812 0.28425 0.71750 D20 0.23779 0.00089 0.04989 -0.02381 0.02659 0.26438 D21 -3.03184 0.00071 0.02524 -0.01442 0.01841 -3.01343 D22 -2.52847 -0.00515 -0.06912 -0.11179 -0.19375 -2.72221 D23 0.48509 -0.00533 -0.09377 -0.10239 -0.20194 0.28315 D24 -0.04783 -0.00030 -0.01571 -0.00837 -0.01928 -0.06711 D25 3.03455 -0.00057 -0.02536 -0.01894 -0.03279 3.00176 D26 -3.06538 -0.00017 0.00725 -0.01689 -0.01217 -3.07755 D27 0.01700 -0.00044 -0.00240 -0.02746 -0.02569 -0.00868 D28 -0.30131 -0.00070 -0.05085 0.02313 -0.02885 -0.33016 D29 2.46572 0.00883 0.14577 0.12004 0.29479 2.76051 D30 2.90105 -0.00035 -0.04041 0.03398 -0.01409 2.88697 D31 -0.61510 0.00918 0.15621 0.13089 0.30955 -0.30555 Item Value Threshold Converged? Maximum Force 0.018298 0.000450 NO RMS Force 0.005583 0.000300 NO Maximum Displacement 0.424018 0.001800 NO RMS Displacement 0.089429 0.001200 NO Predicted change in Energy=-2.241239D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186518 0.007482 0.037542 2 6 0 1.308065 0.022593 0.233394 3 6 0 1.903587 1.371073 0.304503 4 6 0 1.177582 2.484467 0.135662 5 6 0 -0.263414 2.438890 0.198001 6 6 0 -0.895583 1.267094 0.349433 7 1 0 -0.347853 -0.128342 -1.089187 8 1 0 1.740964 -0.501500 -0.664414 9 1 0 2.948285 1.414960 0.645975 10 1 0 1.653146 3.474335 0.072887 11 1 0 -0.809276 3.392410 0.188036 12 1 0 -1.911203 1.168047 0.739971 13 1 0 1.622044 -0.575801 1.126034 14 1 0 -0.686661 -0.886281 0.546040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507437 0.000000 3 C 2.509819 1.475839 0.000000 4 C 2.829461 2.467266 1.339865 0.000000 5 C 2.437910 2.882584 2.418154 1.443064 0.000000 6 C 1.478740 2.533439 2.801461 2.413651 1.340029 7 H 1.146296 2.124634 3.042959 3.264043 2.873093 8 H 2.113526 1.126115 2.114657 3.142216 3.661582 9 H 3.489725 2.190715 1.099965 2.130647 3.400607 10 H 3.924880 3.472660 2.130745 1.099972 2.181972 11 H 3.445027 3.980057 3.385113 2.185110 1.098756 12 H 2.194278 3.454327 3.844929 3.411561 2.150345 13 H 2.189961 1.119582 2.131782 3.247095 3.674855 14 H 1.143471 2.214211 3.444325 3.873727 3.370020 6 7 8 9 10 6 C 0.000000 7 H 2.077710 0.000000 8 H 3.332745 2.163986 0.000000 9 H 3.858125 4.032009 2.616785 0.000000 10 H 3.382959 4.281786 4.044575 2.499368 0.000000 11 H 2.133182 3.773580 4.732116 4.270747 2.466474 12 H 1.092618 2.733223 4.254176 4.866665 4.297505 13 H 3.215247 2.997986 1.795930 2.439774 4.184935 14 H 2.172401 1.833911 2.739821 4.303316 4.971272 11 12 13 14 11 H 0.000000 12 H 2.542964 0.000000 13 H 4.747405 3.959026 0.000000 14 H 4.295393 2.399454 2.400606 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.012079 -0.948595 -0.136811 2 6 0 1.327390 0.514409 0.043640 3 6 0 0.144834 1.396660 0.079644 4 6 0 -1.099182 0.934878 -0.105879 5 6 0 -1.377689 -0.478916 -0.028093 6 6 0 -0.379689 -1.354229 0.154936 7 1 0 1.129598 -1.152607 -1.258668 8 1 0 1.951688 0.806347 -0.846955 9 1 0 0.328912 2.429707 0.409574 10 1 0 -1.956513 1.618268 -0.194776 11 1 0 -2.428658 -0.798447 -0.053145 12 1 0 -0.517273 -2.360539 0.557707 13 1 0 1.963900 0.700027 0.945783 14 1 0 1.761885 -1.627994 0.395856 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1987175 5.0695645 2.6941190 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.0496984936 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.387333896207E-01 A.U. after 12 cycles Convg = 0.3674D-08 -V/T = 1.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017173174 -0.013705904 -0.009661601 2 6 0.005372126 -0.005955087 0.000044797 3 6 0.003123543 -0.002175861 0.009167617 4 6 0.001840937 0.008934224 -0.000590595 5 6 -0.004468738 0.009097977 -0.002991610 6 6 0.003870200 -0.008119740 0.006400062 7 1 -0.002454182 -0.002961907 0.008276239 8 1 0.004738158 -0.001222942 0.000249329 9 1 0.003713172 -0.000167116 -0.009074855 10 1 -0.000413509 0.001000034 0.001162096 11 1 0.000719870 0.001739631 0.003870794 12 1 -0.006670065 0.002134024 -0.006095037 13 1 -0.001634089 -0.000401394 0.003141533 14 1 0.009435752 0.011804061 -0.003898770 ------------------------------------------------------------------- Cartesian Forces: Max 0.017173174 RMS 0.006216488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015087201 RMS 0.003801638 Search for a local minimum. Step number 6 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.11D-02 DEPred=-2.24D-02 R= 9.42D-01 SS= 1.41D+00 RLast= 9.59D-01 DXNew= 2.4000D+00 2.8771D+00 Trust test= 9.42D-01 RLast= 9.59D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01526 0.02160 0.02161 0.02182 0.02187 Eigenvalues --- 0.02218 0.02360 0.03361 0.04839 0.06060 Eigenvalues --- 0.06726 0.09293 0.10289 0.11411 0.13120 Eigenvalues --- 0.14652 0.15817 0.15906 0.15980 0.20601 Eigenvalues --- 0.21743 0.21965 0.22963 0.26326 0.33430 Eigenvalues --- 0.33715 0.33718 0.33758 0.33932 0.34275 Eigenvalues --- 0.39766 0.41943 0.45043 0.46126 0.46676 Eigenvalues --- 0.55005 RFO step: Lambda=-9.51031341D-03 EMin= 1.52577833D-02 Quartic linear search produced a step of 0.22958. Iteration 1 RMS(Cart)= 0.07085708 RMS(Int)= 0.00446618 Iteration 2 RMS(Cart)= 0.00414853 RMS(Int)= 0.00166302 Iteration 3 RMS(Cart)= 0.00000944 RMS(Int)= 0.00166298 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00166298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84864 0.01131 -0.01650 0.03416 0.01790 2.86655 R2 2.79441 0.00497 0.00632 0.01435 0.02104 2.81546 R3 2.16619 -0.00744 -0.01103 -0.02347 -0.03450 2.13169 R4 2.16085 -0.01509 0.02190 -0.10223 -0.08033 2.08051 R5 2.78893 0.00763 0.00039 0.01919 0.01928 2.80821 R6 2.12805 0.00219 -0.00315 0.00771 0.00456 2.13261 R7 2.11570 0.00226 -0.00078 0.00676 0.00598 2.12168 R8 2.53198 0.01031 -0.00667 0.02053 0.01336 2.54533 R9 2.07863 0.00070 -0.00244 0.00231 -0.00014 2.07850 R10 2.72699 0.00589 0.00307 0.01417 0.01708 2.74407 R11 2.07865 0.00065 -0.00099 0.00203 0.00104 2.07968 R12 2.53229 0.01068 -0.00941 0.02325 0.01415 2.54644 R13 2.07635 0.00112 -0.00172 0.00337 0.00165 2.07800 R14 2.06475 0.00383 -0.00669 0.01264 0.00595 2.07070 A1 2.02581 -0.00131 -0.00366 -0.00759 -0.01070 2.01511 A2 1.84257 0.00153 0.01488 0.02214 0.03803 1.88060 A3 1.96462 -0.00301 -0.01704 -0.04609 -0.06317 1.90144 A4 1.81394 0.00090 -0.00660 0.01802 0.01117 1.82512 A5 1.85765 0.00026 0.04520 0.00757 0.05374 1.91138 A6 1.99928 -0.00039 0.00181 0.00486 0.00748 2.00676 A7 1.84719 0.00174 -0.00413 0.01721 0.01338 1.86058 A8 1.95658 -0.00005 -0.00469 -0.00662 -0.01216 1.94442 A9 1.88445 -0.00059 -0.00751 -0.00645 -0.01434 1.87011 A10 1.91429 -0.00032 -0.00523 -0.00762 -0.01318 1.90111 A11 1.85365 -0.00034 0.02163 -0.00084 0.02094 1.87459 A12 2.13477 0.00141 -0.00073 0.00927 0.00537 2.14014 A13 2.02045 -0.00042 -0.00414 -0.00301 -0.01052 2.00993 A14 2.11834 -0.00076 0.01629 0.00089 0.01398 2.13232 A15 2.10527 -0.00079 -0.00125 -0.00003 -0.00064 2.10463 A16 2.11849 0.00096 0.00176 0.00561 0.00703 2.12553 A17 2.05173 -0.00013 -0.00071 -0.00319 -0.00426 2.04747 A18 2.09854 -0.00107 -0.00262 0.00225 0.00095 2.09948 A19 2.05815 -0.00057 -0.00109 -0.00893 -0.01060 2.04755 A20 2.12413 0.00162 0.00352 0.00611 0.00886 2.13299 A21 2.08843 0.00289 0.00007 0.02305 0.01933 2.10777 A22 2.03073 0.00073 -0.01064 -0.00174 -0.01842 2.01231 A23 2.16298 -0.00354 0.02458 -0.01969 -0.00160 2.16139 A24 3.99043 -0.00432 -0.02070 -0.05367 -0.07388 3.91655 A25 2.26534 -0.00113 -0.05463 -0.03167 -0.08634 2.17900 D1 -0.31209 0.00012 -0.01337 0.00082 -0.01267 -0.32477 D2 -2.38600 -0.00011 -0.00219 -0.00563 -0.00834 -2.39434 D3 1.88375 -0.00070 -0.02326 -0.01132 -0.03491 1.84884 D4 1.68619 0.00155 -0.01344 0.03372 0.02098 1.70716 D5 -0.38772 0.00132 -0.00226 0.02728 0.02531 -0.36241 D6 -2.40116 0.00073 -0.02332 0.02159 -0.00126 -2.40242 D7 -2.57744 0.00125 0.04126 0.03249 0.07367 -2.50377 D8 1.63184 0.00102 0.05244 0.02604 0.07800 1.70984 D9 -0.38159 0.00043 0.03137 0.02035 0.05143 -0.33017 D10 0.51512 -0.00119 0.01611 -0.06182 -0.04606 0.46906 D11 -2.57933 -0.00292 -0.06010 -0.09783 -0.15393 -2.73326 D12 -1.49936 -0.00299 0.00406 -0.09694 -0.09465 -1.59401 D13 1.68938 -0.00472 -0.07215 -0.13295 -0.20252 1.48686 D14 -0.05951 0.00151 0.00373 0.06125 0.06471 0.00520 D15 2.93520 0.00321 0.05577 0.11544 0.16962 3.10482 D16 1.99330 0.00306 -0.00565 0.08137 0.07613 2.06943 D17 -1.29517 0.00476 0.04639 0.13555 0.18104 -1.11414 D18 -2.27721 0.00217 0.01322 0.07280 0.08625 -2.19096 D19 0.71750 0.00386 0.06526 0.12699 0.19116 0.90865 D20 0.26438 -0.00145 0.00611 -0.06058 -0.05415 0.21023 D21 -3.01343 -0.00116 0.00423 -0.03975 -0.03412 -3.04755 D22 -2.72221 -0.00328 -0.04448 -0.11749 -0.16426 -2.88647 D23 0.28315 -0.00299 -0.04636 -0.09666 -0.14422 0.13893 D24 -0.06711 -0.00051 -0.00443 -0.00814 -0.01197 -0.07908 D25 3.00176 -0.00073 -0.00753 -0.01667 -0.02277 2.97899 D26 -3.07755 -0.00088 -0.00280 -0.02885 -0.03198 -3.10953 D27 -0.00868 -0.00109 -0.00590 -0.03739 -0.04278 -0.05146 D28 -0.33016 0.00134 -0.00662 0.06510 0.05850 -0.27166 D29 2.76051 0.00335 0.06768 0.10463 0.17553 2.93604 D30 2.88697 0.00167 -0.00323 0.07462 0.07069 2.95765 D31 -0.30555 0.00368 0.07107 0.11415 0.18771 -0.11784 Item Value Threshold Converged? Maximum Force 0.015087 0.000450 NO RMS Force 0.003802 0.000300 NO Maximum Displacement 0.335054 0.001800 NO RMS Displacement 0.070671 0.001200 NO Predicted change in Energy=-6.539787D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195302 -0.009134 0.026001 2 6 0 1.305949 0.014730 0.242093 3 6 0 1.910556 1.371104 0.297019 4 6 0 1.181570 2.496676 0.170948 5 6 0 -0.268403 2.448753 0.233215 6 6 0 -0.905953 1.265299 0.326872 7 1 0 -0.381884 -0.185639 -1.072411 8 1 0 1.767022 -0.519711 -0.638449 9 1 0 2.993213 1.393035 0.489734 10 1 0 1.652503 3.490347 0.126374 11 1 0 -0.803366 3.408234 0.282179 12 1 0 -1.971151 1.163035 0.562668 13 1 0 1.595786 -0.550909 1.167621 14 1 0 -0.627375 -0.836391 0.610016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516911 0.000000 3 C 2.532419 1.486040 0.000000 4 C 2.862843 2.486079 1.346933 0.000000 5 C 2.467689 2.898815 2.431720 1.452101 0.000000 6 C 1.489876 2.542365 2.818654 2.428653 1.347518 7 H 1.128041 2.148686 3.090966 3.344420 2.942373 8 H 2.133752 1.128526 2.114447 3.177494 3.703314 9 H 3.513937 2.192695 1.099894 2.145157 3.437802 10 H 3.958639 3.494767 2.141705 1.100521 2.187742 11 H 3.480485 3.995833 3.393449 2.187071 1.099630 12 H 2.194455 3.487228 3.896346 3.445533 2.158926 13 H 2.191987 1.122744 2.133345 3.233065 3.653257 14 H 1.100960 2.144182 3.378179 3.817643 3.326110 6 7 8 9 10 6 C 0.000000 7 H 2.082754 0.000000 8 H 3.356025 2.217594 0.000000 9 H 3.904656 4.040271 2.536719 0.000000 10 H 3.396577 4.369061 4.083948 2.515601 0.000000 11 H 2.145855 3.863740 4.783639 4.303268 2.462176 12 H 1.095767 2.649184 4.271798 4.970225 4.328696 13 H 3.203774 3.010372 1.814437 2.488223 4.173626 14 H 2.138896 1.820522 2.718839 4.253642 4.914510 11 12 13 14 11 H 0.000000 12 H 2.546236 0.000000 13 H 4.713253 4.003325 0.000000 14 H 4.260903 2.409498 2.309733 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.036791 -0.950822 -0.134848 2 6 0 1.329122 0.524820 0.060196 3 6 0 0.133070 1.406736 0.060997 4 6 0 -1.118377 0.933164 -0.093401 5 6 0 -1.384638 -0.491886 -0.010141 6 6 0 -0.368960 -1.365938 0.132119 7 1 0 1.202290 -1.193169 -1.224047 8 1 0 1.976445 0.842796 -0.807810 9 1 0 0.338166 2.472685 0.238348 10 1 0 -1.986021 1.604872 -0.177945 11 1 0 -2.437599 -0.807963 0.013415 12 1 0 -0.504849 -2.423314 0.385485 13 1 0 1.915518 0.705632 1.000409 14 1 0 1.733997 -1.537983 0.482614 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1434017 5.0209603 2.6547409 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7192636197 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.324293141763E-01 A.U. after 11 cycles Convg = 0.8513D-08 -V/T = 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001263850 0.014416343 -0.002279935 2 6 0.005446590 0.004259968 -0.003304932 3 6 -0.005650376 0.001215748 0.000315123 4 6 0.000189445 -0.003262906 0.003770787 5 6 -0.000791837 -0.004373730 0.002124969 6 6 0.008740647 0.000298984 -0.004430726 7 1 -0.001777833 -0.004348857 0.000603563 8 1 0.002368341 -0.001236191 0.002799768 9 1 0.000763754 0.000994936 -0.004551784 10 1 -0.000283513 -0.000504006 0.000304469 11 1 0.000148154 -0.000272969 0.001664885 12 1 -0.002336605 0.002692350 -0.002061581 13 1 -0.001617259 0.000145027 0.000098953 14 1 -0.006463357 -0.010024698 0.004946442 ------------------------------------------------------------------- Cartesian Forces: Max 0.014416343 RMS 0.004086858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012692951 RMS 0.002411281 Search for a local minimum. Step number 7 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.30D-03 DEPred=-6.54D-03 R= 9.64D-01 SS= 1.41D+00 RLast= 6.09D-01 DXNew= 4.0363D+00 1.8282D+00 Trust test= 9.64D-01 RLast= 6.09D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01104 0.02157 0.02163 0.02174 0.02180 Eigenvalues --- 0.02191 0.02352 0.03456 0.04868 0.06118 Eigenvalues --- 0.06670 0.09598 0.10322 0.11356 0.13101 Eigenvalues --- 0.14786 0.15897 0.15952 0.15984 0.20562 Eigenvalues --- 0.21784 0.21949 0.26255 0.27192 0.33650 Eigenvalues --- 0.33717 0.33727 0.33838 0.33949 0.34269 Eigenvalues --- 0.40271 0.42262 0.45109 0.46230 0.47278 Eigenvalues --- 0.59839 RFO step: Lambda=-4.26476430D-03 EMin= 1.10404266D-02 Quartic linear search produced a step of 0.23309. Iteration 1 RMS(Cart)= 0.06355942 RMS(Int)= 0.00241967 Iteration 2 RMS(Cart)= 0.00290556 RMS(Int)= 0.00046439 Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00046438 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86655 0.00459 0.00417 0.00890 0.01315 2.87970 R2 2.81546 -0.00284 0.00490 -0.00659 -0.00181 2.81364 R3 2.13169 0.00039 -0.00804 -0.00351 -0.01156 2.12013 R4 2.08051 0.01269 -0.01872 0.05794 0.03921 2.11972 R5 2.80821 -0.00216 0.00449 -0.00592 -0.00128 2.80693 R6 2.13261 -0.00063 0.00106 -0.00366 -0.00260 2.13001 R7 2.12168 -0.00041 0.00139 -0.00220 -0.00081 2.12087 R8 2.54533 -0.00548 0.00311 -0.01035 -0.00716 2.53818 R9 2.07850 -0.00003 -0.00003 -0.00012 -0.00015 2.07835 R10 2.74407 -0.00353 0.00398 -0.00971 -0.00577 2.73830 R11 2.07968 -0.00059 0.00024 -0.00159 -0.00135 2.07833 R12 2.54644 -0.00621 0.00330 -0.01242 -0.00926 2.53718 R13 2.07800 -0.00024 0.00039 -0.00023 0.00015 2.07815 R14 2.07070 0.00158 0.00139 0.00599 0.00738 2.07807 A1 2.01511 -0.00286 -0.00249 -0.00372 -0.00743 2.00768 A2 1.88060 0.00018 0.00886 0.00038 0.00945 1.89005 A3 1.90144 0.00277 -0.01472 0.01258 -0.00153 1.89991 A4 1.82512 0.00188 0.00260 0.02457 0.02744 1.85256 A5 1.91138 -0.00243 0.01253 -0.01515 -0.00260 1.90878 A6 2.00676 -0.00104 0.00174 0.00121 0.00185 2.00861 A7 1.86058 0.00126 0.00312 0.01190 0.01529 1.87587 A8 1.94442 0.00001 -0.00283 -0.01184 -0.01446 1.92996 A9 1.87011 0.00063 -0.00334 0.01028 0.00705 1.87716 A10 1.90111 0.00015 -0.00307 -0.00286 -0.00564 1.89547 A11 1.87459 -0.00098 0.00488 -0.00812 -0.00328 1.87131 A12 2.14014 0.00126 0.00125 0.00837 0.00809 2.14823 A13 2.00993 0.00053 -0.00245 0.00384 0.00124 2.01117 A14 2.13232 -0.00180 0.00326 -0.01165 -0.00854 2.12378 A15 2.10463 0.00020 -0.00015 0.00209 0.00071 2.10534 A16 2.12553 -0.00017 0.00164 0.00113 0.00310 2.12863 A17 2.04747 0.00001 -0.00099 -0.00007 -0.00078 2.04669 A18 2.09948 0.00059 0.00022 0.00440 0.00329 2.10278 A19 2.04755 -0.00014 -0.00247 -0.00136 -0.00318 2.04436 A20 2.13299 -0.00043 0.00207 -0.00183 0.00082 2.13381 A21 2.10777 0.00269 0.00451 0.02139 0.02416 2.13193 A22 2.01231 0.00140 -0.00429 0.01164 0.00756 2.01987 A23 2.16139 -0.00405 -0.00037 -0.03249 -0.03267 2.12871 A24 3.91655 -0.00009 -0.01722 0.00886 -0.00896 3.90759 A25 2.17900 0.00047 -0.02012 -0.01802 -0.03816 2.14084 D1 -0.32477 0.00086 -0.00295 0.00860 0.00565 -0.31912 D2 -2.39434 -0.00018 -0.00194 -0.01324 -0.01518 -2.40952 D3 1.84884 0.00025 -0.00814 -0.00422 -0.01242 1.83641 D4 1.70716 0.00166 0.00489 0.03754 0.04239 1.74956 D5 -0.36241 0.00062 0.00590 0.01570 0.02157 -0.34084 D6 -2.40242 0.00104 -0.00029 0.02471 0.02433 -2.37809 D7 -2.50377 0.00039 0.01717 0.02663 0.04381 -2.45996 D8 1.70984 -0.00065 0.01818 0.00479 0.02298 1.73282 D9 -0.33017 -0.00022 0.01199 0.01380 0.02574 -0.30443 D10 0.46906 -0.00225 -0.01074 -0.08368 -0.09449 0.37457 D11 -2.73326 -0.00176 -0.03588 -0.07519 -0.11091 -2.84417 D12 -1.59401 -0.00218 -0.02206 -0.09880 -0.12095 -1.71496 D13 1.48686 -0.00169 -0.04721 -0.09031 -0.13737 1.34949 D14 0.00520 0.00165 0.01508 0.06940 0.08432 0.08952 D15 3.10482 0.00139 0.03954 0.08404 0.12353 -3.05483 D16 2.06943 0.00304 0.01774 0.09222 0.10977 2.17920 D17 -1.11414 0.00278 0.04220 0.10686 0.14899 -0.96515 D18 -2.19096 0.00230 0.02010 0.08669 0.10676 -2.08420 D19 0.90865 0.00204 0.04456 0.10132 0.14598 1.05463 D20 0.21023 -0.00158 -0.01262 -0.07206 -0.08461 0.12563 D21 -3.04755 -0.00116 -0.00795 -0.03921 -0.04680 -3.09435 D22 -2.88647 -0.00136 -0.03829 -0.08812 -0.12656 -3.01303 D23 0.13893 -0.00095 -0.03362 -0.05527 -0.08875 0.05018 D24 -0.07908 -0.00060 -0.00279 -0.00984 -0.01217 -0.09125 D25 2.97899 -0.00034 -0.00531 0.00604 0.00118 2.98017 D26 -3.10953 -0.00098 -0.00745 -0.04133 -0.04850 3.12515 D27 -0.05146 -0.00072 -0.00997 -0.02545 -0.03515 -0.08661 D28 -0.27166 0.00163 0.01364 0.08526 0.09943 -0.17222 D29 2.93604 0.00087 0.04091 0.07420 0.11525 3.05129 D30 2.95765 0.00134 0.01648 0.06854 0.08557 3.04323 D31 -0.11784 0.00058 0.04375 0.05748 0.10139 -0.01644 Item Value Threshold Converged? Maximum Force 0.012693 0.000450 NO RMS Force 0.002411 0.000300 NO Maximum Displacement 0.279764 0.001800 NO RMS Displacement 0.063397 0.001200 NO Predicted change in Energy=-2.684481D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196482 -0.017222 0.020219 2 6 0 1.310643 0.017945 0.242741 3 6 0 1.911752 1.375980 0.269389 4 6 0 1.182018 2.502068 0.210647 5 6 0 -0.264707 2.448288 0.272512 6 6 0 -0.902411 1.266843 0.284245 7 1 0 -0.387631 -0.262371 -1.057780 8 1 0 1.791226 -0.549981 -0.604002 9 1 0 3.008725 1.401745 0.344100 10 1 0 1.648696 3.497688 0.187730 11 1 0 -0.798112 3.404269 0.377109 12 1 0 -1.991933 1.194617 0.414623 13 1 0 1.581405 -0.512157 1.194202 14 1 0 -0.640025 -0.818284 0.668141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523870 0.000000 3 C 2.539242 1.485362 0.000000 4 C 2.878081 2.487658 1.343145 0.000000 5 C 2.479324 2.896408 2.426279 1.449045 0.000000 6 C 1.488915 2.541471 2.816318 2.424055 1.342616 7 H 1.121926 2.157329 3.119734 3.422693 3.021996 8 H 2.150457 1.127153 2.118174 3.217109 3.739619 9 H 3.520187 2.192865 1.099815 2.136675 3.437402 10 H 3.973328 3.496557 2.139512 1.099805 2.183927 11 H 3.492268 3.991503 3.386580 2.182336 1.099710 12 H 2.201762 3.510144 3.910594 3.438749 2.138971 13 H 2.187253 1.122318 2.128254 3.195691 3.608583 14 H 1.121710 2.164567 3.389006 3.814955 3.311779 6 7 8 9 10 6 C 0.000000 7 H 2.098696 0.000000 8 H 3.368309 2.244115 0.000000 9 H 3.913919 4.033582 2.488058 0.000000 10 H 3.390300 4.453759 4.126836 2.503418 0.000000 11 H 2.141984 3.958744 4.827354 4.301534 2.455903 12 H 1.099670 2.620033 4.288766 5.005442 4.313907 13 H 3.187821 3.001819 1.810798 2.534351 4.134775 14 H 2.136346 1.830723 2.757048 4.283329 4.908834 11 12 13 14 11 H 0.000000 12 H 2.511808 0.000000 13 H 4.654904 4.036033 0.000000 14 H 4.235522 2.437970 2.303303 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.117000 -0.873020 -0.121520 2 6 0 1.282057 0.628744 0.077577 3 6 0 0.021387 1.412743 0.029028 4 6 0 -1.191503 0.845104 -0.074516 5 6 0 -1.342978 -0.593495 0.010459 6 6 0 -0.263871 -1.388445 0.089195 7 1 0 1.383062 -1.118791 -1.183370 8 1 0 1.950301 1.008154 -0.747026 9 1 0 0.145424 2.504014 0.086794 10 1 0 -2.110138 1.444721 -0.152875 11 1 0 -2.367839 -0.986914 0.075598 12 1 0 -0.350472 -2.474494 0.238424 13 1 0 1.799818 0.843221 1.049955 14 1 0 1.817292 -1.409700 0.571157 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1424345 5.0173409 2.6440032 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6550719606 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.292500469218E-01 A.U. after 12 cycles Convg = 0.2895D-08 -V/T = 1.0014 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 0.001495365 0.007457457 0.006984939 2 6 -0.000112044 0.003020918 -0.003289276 3 6 -0.002004190 -0.001203157 -0.001967975 4 6 0.000466110 -0.000601137 0.003211756 5 6 0.000529362 -0.000466704 0.002850013 6 6 0.001775183 -0.002441366 -0.005153205 7 1 -0.002068088 -0.003736434 -0.001103008 8 1 0.000987088 -0.000888936 0.002053201 9 1 0.000620043 0.000317467 -0.001485240 10 1 0.000303624 -0.000031938 -0.000226160 11 1 -0.000475339 -0.000162916 0.000035621 12 1 -0.000098841 0.000131048 -0.000281396 13 1 -0.000885247 -0.000144147 0.000609182 14 1 -0.000533026 -0.001250155 -0.002238451 ------------------------------------------------------------------- Cartesian Forces: Max 0.007457457 RMS 0.002328802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003532550 RMS 0.000938677 Search for a local minimum. Step number 8 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -3.18D-03 DEPred=-2.68D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 4.85D-01 DXNew= 4.0363D+00 1.4547D+00 Trust test= 1.18D+00 RLast= 4.85D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00817 0.02156 0.02160 0.02170 0.02177 Eigenvalues --- 0.02192 0.02351 0.03322 0.04789 0.05652 Eigenvalues --- 0.06634 0.09659 0.10394 0.11304 0.13304 Eigenvalues --- 0.14853 0.15953 0.15993 0.16031 0.20511 Eigenvalues --- 0.21880 0.21978 0.26317 0.27969 0.33678 Eigenvalues --- 0.33718 0.33731 0.33798 0.33943 0.34267 Eigenvalues --- 0.41112 0.42609 0.45422 0.46576 0.47940 Eigenvalues --- 0.59082 RFO step: Lambda=-1.17769326D-03 EMin= 8.16624256D-03 Quartic linear search produced a step of 0.65403. Iteration 1 RMS(Cart)= 0.06058158 RMS(Int)= 0.00221024 Iteration 2 RMS(Cart)= 0.00266308 RMS(Int)= 0.00091388 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00091387 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87970 -0.00064 0.00860 -0.00859 0.00008 2.87978 R2 2.81364 -0.00353 -0.00119 -0.01011 -0.01158 2.80206 R3 2.12013 0.00223 -0.00756 0.01022 0.00266 2.12280 R4 2.11972 -0.00019 0.02565 -0.02342 0.00222 2.12195 R5 2.80693 -0.00176 -0.00084 -0.00507 -0.00570 2.80122 R6 2.13001 -0.00067 -0.00170 -0.00260 -0.00430 2.12571 R7 2.12087 0.00037 -0.00053 0.00347 0.00294 2.12381 R8 2.53818 -0.00132 -0.00468 0.00002 -0.00445 2.53373 R9 2.07835 0.00052 -0.00010 0.00245 0.00236 2.08071 R10 2.73830 -0.00016 -0.00378 0.00321 -0.00055 2.73775 R11 2.07833 0.00010 -0.00088 0.00109 0.00020 2.07853 R12 2.53718 -0.00046 -0.00606 0.00388 -0.00241 2.53476 R13 2.07815 0.00009 0.00010 0.00065 0.00075 2.07890 R14 2.07807 0.00006 0.00482 -0.00183 0.00299 2.08107 A1 2.00768 -0.00030 -0.00486 0.00663 -0.00072 2.00696 A2 1.89005 0.00029 0.00618 0.00622 0.01271 1.90275 A3 1.89991 0.00075 -0.00100 0.00287 0.00301 1.90292 A4 1.85256 0.00077 0.01795 0.00558 0.02388 1.87644 A5 1.90878 -0.00196 -0.00170 -0.02819 -0.03031 1.87847 A6 2.00861 0.00047 0.00121 0.00413 0.00282 2.01143 A7 1.87587 0.00041 0.01000 0.00728 0.01771 1.89357 A8 1.92996 -0.00054 -0.00945 -0.00842 -0.01725 1.91272 A9 1.87716 0.00019 0.00461 0.00705 0.01210 1.88926 A10 1.89547 -0.00012 -0.00369 -0.00484 -0.00796 1.88751 A11 1.87131 -0.00045 -0.00215 -0.00525 -0.00749 1.86382 A12 2.14823 0.00013 0.00529 -0.00073 0.00246 2.15069 A13 2.01117 0.00027 0.00081 0.00113 0.00277 2.01394 A14 2.12378 -0.00040 -0.00558 -0.00047 -0.00523 2.11855 A15 2.10534 -0.00054 0.00047 -0.00030 -0.00259 2.10275 A16 2.12863 -0.00004 0.00203 -0.00198 0.00046 2.12909 A17 2.04669 0.00062 -0.00051 0.00464 0.00454 2.05123 A18 2.10278 -0.00020 0.00215 0.00193 0.00114 2.10392 A19 2.04436 0.00064 -0.00208 0.00524 0.00413 2.04849 A20 2.13381 -0.00041 0.00054 -0.00478 -0.00330 2.13051 A21 2.13193 0.00085 0.01580 0.00386 0.01662 2.14855 A22 2.01987 -0.00031 0.00495 -0.00585 0.00036 2.02022 A23 2.12871 -0.00045 -0.02137 0.00499 -0.01515 2.11356 A24 3.90759 0.00044 -0.00586 0.00950 0.00229 3.90988 A25 2.14084 0.00078 -0.02496 0.01291 -0.01203 2.12882 D1 -0.31912 0.00032 0.00369 0.00724 0.01117 -0.30795 D2 -2.40952 -0.00051 -0.00993 -0.00957 -0.01931 -2.42883 D3 1.83641 0.00009 -0.00813 -0.00293 -0.01105 1.82537 D4 1.74956 0.00131 0.02773 0.02293 0.05061 1.80016 D5 -0.34084 0.00048 0.01410 0.00612 0.02013 -0.32071 D6 -2.37809 0.00108 0.01591 0.01276 0.02839 -2.34970 D7 -2.45996 -0.00045 0.02865 -0.00567 0.02319 -2.43677 D8 1.73282 -0.00128 0.01503 -0.02248 -0.00728 1.72554 D9 -0.30443 -0.00069 0.01683 -0.01584 0.00098 -0.30345 D10 0.37457 -0.00152 -0.06180 -0.05909 -0.12102 0.25355 D11 -2.84417 -0.00024 -0.07254 -0.01571 -0.08793 -2.93210 D12 -1.71496 -0.00224 -0.07911 -0.07480 -0.15395 -1.86891 D13 1.34949 -0.00096 -0.08985 -0.03142 -0.12086 1.22863 D14 0.08952 0.00093 0.05515 0.04531 0.10024 0.18975 D15 -3.05483 0.00032 0.08079 0.01939 0.10030 -2.95454 D16 2.17920 0.00189 0.07179 0.06226 0.13376 2.31296 D17 -0.96515 0.00127 0.09744 0.03634 0.13382 -0.83133 D18 -2.08420 0.00139 0.06983 0.05732 0.12717 -1.95703 D19 1.05463 0.00078 0.09547 0.03140 0.12723 1.18187 D20 0.12563 -0.00121 -0.05534 -0.05201 -0.10703 0.01860 D21 -3.09435 -0.00057 -0.03061 -0.01519 -0.04524 -3.13959 D22 -3.01303 -0.00055 -0.08277 -0.02446 -0.10711 -3.12014 D23 0.05018 0.00009 -0.05805 0.01236 -0.04532 0.00486 D24 -0.09125 -0.00010 -0.00796 -0.00117 -0.00832 -0.09957 D25 2.98017 0.00039 0.00077 0.03602 0.03760 3.01777 D26 3.12515 -0.00069 -0.03172 -0.03602 -0.06726 3.05789 D27 -0.08661 -0.00020 -0.02299 0.00116 -0.02133 -0.10795 D28 -0.17222 0.00134 0.06503 0.05798 0.12361 -0.04861 D29 3.05129 -0.00003 0.07538 0.01239 0.08803 3.13933 D30 3.04323 0.00078 0.05597 0.01841 0.07517 3.11840 D31 -0.01644 -0.00059 0.06631 -0.02718 0.03959 0.02315 Item Value Threshold Converged? Maximum Force 0.003533 0.000450 NO RMS Force 0.000939 0.000300 NO Maximum Displacement 0.259673 0.001800 NO RMS Displacement 0.060430 0.001200 NO Predicted change in Energy=-1.163042D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195380 -0.018456 0.018783 2 6 0 1.311778 0.025207 0.239863 3 6 0 1.912877 1.380186 0.232494 4 6 0 1.185958 2.506526 0.258321 5 6 0 -0.260287 2.446509 0.318855 6 6 0 -0.897822 1.269334 0.235181 7 1 0 -0.401298 -0.342592 -1.036876 8 1 0 1.808209 -0.584715 -0.564441 9 1 0 3.013275 1.408383 0.206687 10 1 0 1.653532 3.502074 0.250363 11 1 0 -0.800430 3.394671 0.458370 12 1 0 -1.996621 1.212948 0.282288 13 1 0 1.563201 -0.463925 1.219979 14 1 0 -0.643827 -0.786721 0.704010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523913 0.000000 3 C 2.539019 1.482343 0.000000 4 C 2.888080 2.484575 1.340791 0.000000 5 C 2.484011 2.887963 2.422219 1.448755 0.000000 6 C 1.482787 2.535786 2.812885 2.423493 1.341340 7 H 1.123335 2.167941 3.151931 3.509186 3.104348 8 H 2.162214 1.124880 2.122945 3.258819 3.774548 9 H 3.516625 2.193027 1.101063 2.132528 3.436059 10 H 3.983245 3.493639 2.137753 1.099912 2.186690 11 H 3.494104 3.982770 3.386916 2.185076 1.100105 12 H 2.197785 3.515400 3.913390 3.435510 2.130227 13 H 2.175758 1.123873 2.120883 3.144945 3.550741 14 H 1.122885 2.167729 3.384457 3.793709 3.278601 6 7 8 9 10 6 C 0.000000 7 H 2.112575 0.000000 8 H 3.376315 2.272386 0.000000 9 H 3.913673 4.033816 2.453418 0.000000 10 H 3.390394 4.545412 4.170093 2.496869 0.000000 11 H 2.139242 4.045022 4.866894 4.307324 2.465103 12 H 1.101253 2.589393 4.292468 5.014277 4.308682 13 H 3.167120 2.994557 1.805208 2.575852 4.083805 14 H 2.124071 1.812940 2.768078 4.294206 4.886453 11 12 13 14 11 H 0.000000 12 H 2.494353 0.000000 13 H 4.588634 4.045183 0.000000 14 H 4.191528 2.450833 2.289409 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.200732 -0.762586 -0.101964 2 6 0 1.208850 0.748690 0.093710 3 6 0 -0.115084 1.407008 -0.011923 4 6 0 -1.271496 0.729523 -0.049935 5 6 0 -1.279045 -0.716688 0.035551 6 6 0 -0.128011 -1.405384 0.039136 7 1 0 1.583827 -1.000586 -1.130787 8 1 0 1.891217 1.204444 -0.675716 9 1 0 -0.093249 2.506987 -0.055607 10 1 0 -2.242931 1.239067 -0.130463 11 1 0 -2.257071 -1.213237 0.120007 12 1 0 -0.123065 -2.504599 0.105910 13 1 0 1.643433 0.996021 1.100217 14 1 0 1.902163 -1.231471 0.638989 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1506137 5.0231195 2.6419861 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6764646608 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.279156253753E-01 A.U. after 12 cycles Convg = 0.4006D-08 -V/T = 1.0014 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 0.002216362 0.002854460 0.002698564 2 6 -0.001507522 0.000086466 -0.001614769 3 6 0.001809761 -0.001310440 -0.001585371 4 6 -0.001055604 0.001452455 0.001178044 5 6 0.000986270 0.001235590 0.001459651 6 6 -0.001949923 0.000119704 -0.001887643 7 1 -0.000776985 -0.001330858 -0.000782947 8 1 0.000086069 -0.000684997 0.000577648 9 1 0.000018085 -0.000102937 0.000242273 10 1 -0.000045678 -0.000014817 0.000000379 11 1 -0.000123371 -0.000165205 -0.000532865 12 1 0.000232111 -0.000695951 0.000315132 13 1 -0.000096367 -0.000098524 0.000682344 14 1 0.000206792 -0.001344944 -0.000750440 ------------------------------------------------------------------- Cartesian Forces: Max 0.002854460 RMS 0.001165893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002135135 RMS 0.000515450 Search for a local minimum. Step number 9 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.33D-03 DEPred=-1.16D-03 R= 1.15D+00 SS= 1.41D+00 RLast= 4.70D-01 DXNew= 4.0363D+00 1.4110D+00 Trust test= 1.15D+00 RLast= 4.70D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00753 0.02154 0.02157 0.02161 0.02168 Eigenvalues --- 0.02177 0.02335 0.03134 0.04595 0.05422 Eigenvalues --- 0.06592 0.09741 0.10511 0.11249 0.13312 Eigenvalues --- 0.14934 0.15992 0.16008 0.16039 0.20802 Eigenvalues --- 0.21931 0.22057 0.26302 0.28025 0.33549 Eigenvalues --- 0.33717 0.33727 0.33799 0.33958 0.34270 Eigenvalues --- 0.41073 0.42696 0.45495 0.46827 0.47836 Eigenvalues --- 0.59938 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-5.13578561D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20749 -0.20749 Iteration 1 RMS(Cart)= 0.01299605 RMS(Int)= 0.00020330 Iteration 2 RMS(Cart)= 0.00013714 RMS(Int)= 0.00016725 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016725 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87978 -0.00119 0.00002 -0.00356 -0.00355 2.87623 R2 2.80206 0.00046 -0.00240 0.00086 -0.00159 2.80047 R3 2.12280 0.00126 0.00055 0.00423 0.00478 2.12758 R4 2.12195 0.00038 0.00046 0.00430 0.00476 2.12671 R5 2.80122 0.00035 -0.00118 0.00043 -0.00073 2.80050 R6 2.12571 0.00000 -0.00089 0.00017 -0.00072 2.12499 R7 2.12381 0.00062 0.00061 0.00228 0.00289 2.12670 R8 2.53373 0.00214 -0.00092 0.00617 0.00529 2.53901 R9 2.08071 0.00001 0.00049 -0.00014 0.00035 2.08106 R10 2.73775 0.00030 -0.00011 0.00020 0.00010 2.73785 R11 2.07853 -0.00003 0.00004 -0.00023 -0.00019 2.07835 R12 2.53476 0.00141 -0.00050 0.00369 0.00316 2.53793 R13 2.07890 -0.00015 0.00015 -0.00061 -0.00046 2.07844 R14 2.08107 -0.00018 0.00062 -0.00023 0.00039 2.08146 A1 2.00696 0.00073 -0.00015 0.00492 0.00432 2.01128 A2 1.90275 -0.00004 0.00264 -0.00098 0.00168 1.90444 A3 1.90292 -0.00069 0.00062 -0.00331 -0.00248 1.90044 A4 1.87644 -0.00001 0.00496 -0.00023 0.00476 1.88121 A5 1.87847 -0.00051 -0.00629 -0.01097 -0.01735 1.86112 A6 2.01143 0.00034 0.00059 0.00027 0.00035 2.01179 A7 1.89357 -0.00008 0.00367 0.00049 0.00422 1.89779 A8 1.91272 -0.00026 -0.00358 -0.00229 -0.00574 1.90697 A9 1.88926 0.00021 0.00251 0.00564 0.00824 1.89750 A10 1.88751 -0.00013 -0.00165 -0.00201 -0.00357 1.88394 A11 1.86382 -0.00011 -0.00155 -0.00222 -0.00378 1.86003 A12 2.15069 -0.00050 0.00051 -0.00272 -0.00261 2.14808 A13 2.01394 0.00014 0.00058 0.00125 0.00197 2.01592 A14 2.11855 0.00035 -0.00109 0.00144 0.00050 2.11905 A15 2.10275 0.00004 -0.00054 0.00174 0.00068 2.10343 A16 2.12909 0.00002 0.00010 -0.00034 -0.00021 2.12888 A17 2.05123 -0.00005 0.00094 -0.00133 -0.00035 2.05087 A18 2.10392 -0.00016 0.00024 0.00027 -0.00007 2.10384 A19 2.04849 0.00029 0.00086 0.00125 0.00220 2.05070 A20 2.13051 -0.00012 -0.00069 -0.00128 -0.00187 2.12864 A21 2.14855 -0.00037 0.00345 -0.00322 -0.00035 2.14820 A22 2.02022 -0.00050 0.00007 -0.00146 -0.00120 2.01902 A23 2.11356 0.00090 -0.00314 0.00502 0.00206 2.11562 A24 3.90988 0.00004 0.00048 0.00162 0.00184 3.91172 A25 2.12882 0.00056 -0.00250 0.01326 0.01077 2.13959 D1 -0.30795 0.00009 0.00232 0.00220 0.00457 -0.30338 D2 -2.42883 -0.00037 -0.00401 -0.00568 -0.00964 -2.43847 D3 1.82537 -0.00005 -0.00229 -0.00205 -0.00433 1.82104 D4 1.80016 0.00055 0.01050 0.00451 0.01500 1.81516 D5 -0.32071 0.00010 0.00418 -0.00337 0.00079 -0.31992 D6 -2.34970 0.00042 0.00589 0.00026 0.00610 -2.34360 D7 -2.43677 -0.00047 0.00481 -0.01106 -0.00620 -2.44297 D8 1.72554 -0.00093 -0.00151 -0.01894 -0.02041 1.70513 D9 -0.30345 -0.00061 0.00020 -0.01531 -0.01510 -0.31855 D10 0.25355 -0.00043 -0.02511 -0.00702 -0.03217 0.22138 D11 -2.93210 0.00020 -0.01825 0.00201 -0.01620 -2.94830 D12 -1.86891 -0.00086 -0.03194 -0.00883 -0.04078 -1.90970 D13 1.22863 -0.00023 -0.02508 0.00020 -0.02481 1.20381 D14 0.18975 0.00018 0.02080 0.00501 0.02579 0.21554 D15 -2.95454 -0.00020 0.02081 -0.01016 0.01067 -2.94387 D16 2.31296 0.00048 0.02775 0.01010 0.03783 2.35079 D17 -0.83133 0.00009 0.02777 -0.00507 0.02270 -0.80863 D18 -1.95703 0.00039 0.02639 0.00937 0.03578 -1.92125 D19 1.18187 0.00000 0.02640 -0.00580 0.02066 1.20252 D20 0.01860 -0.00035 -0.02221 -0.00936 -0.03149 -0.01289 D21 -3.13959 -0.00013 -0.00939 -0.00452 -0.01381 3.12978 D22 -3.12014 0.00005 -0.02222 0.00670 -0.01549 -3.13563 D23 0.00486 0.00028 -0.00940 0.01154 0.00218 0.00704 D24 -0.09957 0.00018 -0.00173 0.00508 0.00346 -0.09611 D25 3.01777 0.00039 0.00780 0.01631 0.02423 3.04200 D26 3.05789 -0.00004 -0.01396 0.00044 -0.01344 3.04445 D27 -0.10795 0.00018 -0.00443 0.01167 0.00733 -0.10062 D28 -0.04861 0.00037 0.02565 0.00391 0.02960 -0.01901 D29 3.13933 -0.00026 0.01827 -0.00542 0.01286 -3.13100 D30 3.11840 0.00013 0.01560 -0.00789 0.00782 3.12622 D31 0.02315 -0.00049 0.00821 -0.01722 -0.00892 0.01422 Item Value Threshold Converged? Maximum Force 0.002135 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.050109 0.001800 NO RMS Displacement 0.013000 0.001200 NO Predicted change in Energy=-1.145536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194138 -0.015486 0.019942 2 6 0 1.311871 0.027186 0.236068 3 6 0 1.915119 1.380713 0.219947 4 6 0 1.186941 2.508699 0.271228 5 6 0 -0.259409 2.448641 0.330473 6 6 0 -0.898537 1.272244 0.224238 7 1 0 -0.406235 -0.360614 -1.030520 8 1 0 1.808226 -0.598580 -0.555479 9 1 0 3.015285 1.409064 0.180170 10 1 0 1.654327 3.504257 0.269158 11 1 0 -0.801767 3.395585 0.467748 12 1 0 -1.997987 1.214827 0.257868 13 1 0 1.558741 -0.450643 1.224632 14 1 0 -0.639273 -0.786465 0.708405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522036 0.000000 3 C 2.537388 1.481959 0.000000 4 C 2.888258 2.484904 1.343588 0.000000 5 C 2.484474 2.888127 2.425131 1.448808 0.000000 6 C 1.481946 2.536969 2.815750 2.424923 1.343012 7 H 1.125864 2.169453 3.159838 3.530683 3.125024 8 H 2.163462 1.124498 2.128452 3.274847 3.787555 9 H 3.515026 2.194158 1.101249 2.135493 3.439030 10 H 3.983407 3.494051 2.140065 1.099814 2.186429 11 H 3.493587 3.983372 3.391546 2.186354 1.099864 12 H 2.196395 3.516550 3.916805 3.437740 2.133126 13 H 2.170996 1.125400 2.119024 3.131281 3.537095 14 H 1.125404 2.166124 3.385287 3.792663 3.279183 6 7 8 9 10 6 C 0.000000 7 H 2.117310 0.000000 8 H 3.381494 2.277308 0.000000 9 H 3.916461 4.037863 2.455363 0.000000 10 H 3.391316 4.568623 4.187718 2.499992 0.000000 11 H 2.139449 4.063285 4.879796 4.312638 2.466505 12 H 1.101462 2.583724 4.293860 5.017635 4.310571 13 H 3.163439 2.992483 1.803586 2.582815 4.069804 14 H 2.130708 1.805413 2.760970 4.295949 4.885063 11 12 13 14 11 H 0.000000 12 H 2.496138 0.000000 13 H 4.575843 4.044594 0.000000 14 H 4.192119 2.460539 2.282660 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.200281 -0.760660 -0.095735 2 6 0 1.207438 0.749292 0.095542 3 6 0 -0.114480 1.408359 -0.024321 4 6 0 -1.273561 0.729067 -0.042261 5 6 0 -1.280022 -0.717303 0.041502 6 6 0 -0.127651 -1.406886 0.027365 7 1 0 1.608359 -1.004978 -1.116202 8 1 0 1.907622 1.205372 -0.656940 9 1 0 -0.092660 2.507904 -0.081541 10 1 0 -2.245534 1.237653 -0.120996 11 1 0 -2.256673 -1.217079 0.119447 12 1 0 -0.120043 -2.507039 0.080490 13 1 0 1.625362 0.992807 1.111694 14 1 0 1.901536 -1.225861 0.651502 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1479566 5.0188272 2.6390608 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6381591045 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.277931329688E-01 A.U. after 11 cycles Convg = 0.3253D-08 -V/T = 1.0014 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 0.000479943 -0.000255270 0.000443908 2 6 -0.000846158 -0.000164094 -0.000336579 3 6 -0.000138948 0.001747376 -0.000407877 4 6 0.000494578 -0.001568109 0.000139162 5 6 0.000219024 -0.000854316 0.000054800 6 6 -0.000640036 0.001262878 0.000019847 7 1 -0.000266402 0.000024069 0.000006056 8 1 0.000019103 -0.000172131 0.000225470 9 1 -0.000325774 -0.000032843 0.000136223 10 1 0.000034754 -0.000110482 0.000141476 11 1 -0.000002611 -0.000063668 -0.000200839 12 1 0.000453648 -0.000414868 0.000130661 13 1 0.000130001 0.000166847 0.000276522 14 1 0.000388878 0.000434610 -0.000628829 ------------------------------------------------------------------- Cartesian Forces: Max 0.001747376 RMS 0.000527892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001707774 RMS 0.000298939 Search for a local minimum. Step number 10 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.22D-04 DEPred=-1.15D-04 R= 1.07D+00 SS= 1.41D+00 RLast= 1.15D-01 DXNew= 4.0363D+00 3.4573D-01 Trust test= 1.07D+00 RLast= 1.15D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00716 0.01995 0.02156 0.02157 0.02168 Eigenvalues --- 0.02199 0.02313 0.03108 0.04400 0.05507 Eigenvalues --- 0.06582 0.09777 0.10525 0.11244 0.13215 Eigenvalues --- 0.14782 0.15956 0.16024 0.16032 0.20713 Eigenvalues --- 0.21808 0.22077 0.26216 0.29637 0.33639 Eigenvalues --- 0.33717 0.33768 0.33879 0.33940 0.34368 Eigenvalues --- 0.40819 0.42694 0.45507 0.46985 0.48973 Eigenvalues --- 0.62838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.20883289D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00307 0.03546 -0.03853 Iteration 1 RMS(Cart)= 0.00334409 RMS(Int)= 0.00003844 Iteration 2 RMS(Cart)= 0.00001089 RMS(Int)= 0.00003731 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003731 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87623 -0.00050 -0.00001 -0.00158 -0.00159 2.87464 R2 2.80047 -0.00005 -0.00045 0.00055 0.00009 2.80057 R3 2.12758 0.00004 0.00012 0.00062 0.00074 2.12831 R4 2.12671 -0.00084 0.00010 -0.00315 -0.00305 2.12366 R5 2.80050 0.00016 -0.00022 0.00054 0.00033 2.80082 R6 2.12499 -0.00005 -0.00017 -0.00011 -0.00028 2.12472 R7 2.12670 0.00020 0.00012 0.00088 0.00100 2.12770 R8 2.53901 -0.00171 -0.00016 -0.00315 -0.00330 2.53571 R9 2.08106 -0.00033 0.00009 -0.00107 -0.00097 2.08009 R10 2.73785 -0.00013 -0.00002 -0.00025 -0.00027 2.73758 R11 2.07835 -0.00009 0.00001 -0.00029 -0.00029 2.07806 R12 2.53793 -0.00081 -0.00008 -0.00151 -0.00160 2.53633 R13 2.07844 -0.00008 0.00003 -0.00031 -0.00028 2.07816 R14 2.08146 -0.00043 0.00012 -0.00144 -0.00133 2.08013 A1 2.01128 0.00005 -0.00001 0.00094 0.00082 2.01210 A2 1.90444 0.00020 0.00049 0.00241 0.00291 1.90735 A3 1.90044 -0.00009 0.00011 -0.00105 -0.00090 1.89955 A4 1.88121 -0.00010 0.00093 -0.00120 -0.00026 1.88095 A5 1.86112 -0.00009 -0.00122 -0.00131 -0.00254 1.85858 A6 2.01179 0.00002 0.00011 0.00004 0.00004 2.01183 A7 1.89779 0.00002 0.00070 0.00085 0.00156 1.89935 A8 1.90697 0.00009 -0.00068 0.00029 -0.00037 1.90660 A9 1.89750 0.00006 0.00049 0.00154 0.00205 1.89955 A10 1.88394 -0.00017 -0.00032 -0.00254 -0.00284 1.88111 A11 1.86003 -0.00003 -0.00030 -0.00021 -0.00051 1.85952 A12 2.14808 -0.00021 0.00009 -0.00152 -0.00153 2.14655 A13 2.01592 0.00008 0.00011 0.00026 0.00041 2.01633 A14 2.11905 0.00013 -0.00020 0.00114 0.00097 2.12002 A15 2.10343 0.00031 -0.00010 0.00137 0.00116 2.10459 A16 2.12888 -0.00023 0.00002 -0.00102 -0.00099 2.12789 A17 2.05087 -0.00008 0.00017 -0.00035 -0.00017 2.05071 A18 2.10384 0.00021 0.00004 0.00091 0.00083 2.10468 A19 2.05070 -0.00007 0.00017 -0.00020 -0.00001 2.05069 A20 2.12864 -0.00015 -0.00013 -0.00071 -0.00082 2.12782 A21 2.14820 -0.00039 0.00064 -0.00214 -0.00163 2.14656 A22 2.01902 -0.00024 0.00001 -0.00254 -0.00249 2.01653 A23 2.11562 0.00063 -0.00058 0.00478 0.00424 2.11986 A24 3.91172 -0.00004 0.00009 -0.00012 -0.00008 3.91165 A25 2.13959 -0.00001 -0.00043 -0.00011 -0.00053 2.13906 D1 -0.30338 -0.00004 0.00044 -0.00216 -0.00171 -0.30509 D2 -2.43847 -0.00015 -0.00077 -0.00486 -0.00563 -2.44410 D3 1.82104 -0.00017 -0.00044 -0.00524 -0.00568 1.81536 D4 1.81516 0.00001 0.00200 -0.00124 0.00076 1.81592 D5 -0.31992 -0.00010 0.00078 -0.00394 -0.00316 -0.32309 D6 -2.34360 -0.00012 0.00111 -0.00432 -0.00321 -2.34681 D7 -2.44297 -0.00002 0.00087 -0.00206 -0.00117 -2.44415 D8 1.70513 -0.00013 -0.00034 -0.00476 -0.00509 1.70003 D9 -0.31855 -0.00016 -0.00001 -0.00513 -0.00514 -0.32370 D10 0.22138 0.00000 -0.00476 0.00063 -0.00414 0.21724 D11 -2.94830 0.00013 -0.00344 0.00424 0.00080 -2.94750 D12 -1.90970 -0.00021 -0.00606 -0.00221 -0.00827 -1.91797 D13 1.20381 -0.00009 -0.00473 0.00139 -0.00333 1.20048 D14 0.21554 0.00005 0.00394 0.00388 0.00782 0.22336 D15 -2.94387 -0.00008 0.00390 -0.00383 0.00007 -2.94380 D16 2.35079 0.00014 0.00527 0.00621 0.01148 2.36226 D17 -0.80863 0.00002 0.00523 -0.00150 0.00373 -0.80490 D18 -1.92125 0.00005 0.00501 0.00542 0.01043 -1.91081 D19 1.20252 -0.00008 0.00497 -0.00229 0.00269 1.20521 D20 -0.01289 -0.00008 -0.00422 -0.00432 -0.00853 -0.02141 D21 3.12978 -0.00011 -0.00179 -0.00573 -0.00750 3.12229 D22 -3.13563 0.00006 -0.00417 0.00385 -0.00032 -3.13595 D23 0.00704 0.00003 -0.00174 0.00244 0.00071 0.00775 D24 -0.09611 0.00007 -0.00031 0.00274 0.00245 -0.09366 D25 3.04200 0.00007 0.00152 0.00468 0.00623 3.04823 D26 3.04445 0.00010 -0.00263 0.00408 0.00147 3.04592 D27 -0.10062 0.00009 -0.00080 0.00603 0.00525 -0.09537 D28 -0.01901 -0.00004 0.00485 -0.00086 0.00401 -0.01500 D29 -3.13100 -0.00016 0.00343 -0.00454 -0.00110 -3.13211 D30 3.12622 -0.00004 0.00292 -0.00289 0.00006 3.12628 D31 0.01422 -0.00015 0.00150 -0.00657 -0.00505 0.00917 Item Value Threshold Converged? Maximum Force 0.001708 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.012405 0.001800 NO RMS Displacement 0.003346 0.001200 NO Predicted change in Energy=-1.643328D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193790 -0.014414 0.018875 2 6 0 1.311408 0.028116 0.234754 3 6 0 1.915330 1.381490 0.215508 4 6 0 1.187375 2.507239 0.273007 5 6 0 -0.258864 2.447599 0.331923 6 6 0 -0.899044 1.273065 0.222161 7 1 0 -0.409357 -0.362503 -1.030323 8 1 0 1.808733 -0.602544 -0.552077 9 1 0 3.014979 1.409696 0.175602 10 1 0 1.655000 3.502516 0.275502 11 1 0 -0.800930 3.394652 0.468402 12 1 0 -1.997595 1.212196 0.256094 13 1 0 1.557437 -0.444078 1.226834 14 1 0 -0.637520 -0.783600 0.707617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521195 0.000000 3 C 2.536849 1.482132 0.000000 4 C 2.886336 2.482519 1.341840 0.000000 5 C 2.482689 2.886018 2.424306 1.448667 0.000000 6 C 1.481996 2.536958 2.816470 2.424648 1.342166 7 H 1.126256 2.171183 3.161927 3.533220 3.126506 8 H 2.163788 1.124352 2.130010 3.276828 3.789431 9 H 3.514093 2.194178 1.100734 2.134063 3.437983 10 H 3.981543 3.491586 2.137784 1.099662 2.186071 11 H 3.491766 3.981223 3.390405 2.186102 1.099714 12 H 2.194210 3.514542 3.916796 3.438235 2.134281 13 H 2.170386 1.125931 2.117444 3.123621 3.530101 14 H 1.123792 2.163516 3.383316 3.787974 3.274931 6 7 8 9 10 6 C 0.000000 7 H 2.117450 0.000000 8 H 3.383697 2.281723 0.000000 9 H 3.916684 4.039928 2.456350 0.000000 10 H 3.390640 4.572212 4.190470 2.497883 0.000000 11 H 2.138082 4.063955 4.881526 4.311258 2.465855 12 H 1.100759 2.580126 4.293547 5.017109 4.311310 13 H 3.161052 2.994944 1.803548 2.581859 4.060808 14 H 2.129303 1.802725 2.757492 4.293523 4.879873 11 12 13 14 11 H 0.000000 12 H 2.498039 0.000000 13 H 4.568694 4.040276 0.000000 14 H 4.188283 2.457005 2.280943 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.205053 -0.751463 -0.095089 2 6 0 1.201005 0.757646 0.096244 3 6 0 -0.125211 1.407588 -0.028021 4 6 0 -1.277434 0.720020 -0.040961 5 6 0 -1.273710 -0.726255 0.042175 6 6 0 -0.117917 -1.408364 0.025505 7 1 0 1.618745 -0.996122 -1.113644 8 1 0 1.903186 1.219895 -0.650372 9 1 0 -0.111302 2.506751 -0.085132 10 1 0 -2.253081 1.221744 -0.116068 11 1 0 -2.246774 -1.232951 0.118186 12 1 0 -0.098802 -2.507657 0.078976 13 1 0 1.610145 1.003456 1.115999 14 1 0 1.907168 -1.210151 0.652941 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1479553 5.0261641 2.6409970 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6668468434 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.277788548574E-01 A.U. after 10 cycles Convg = 0.3884D-08 -V/T = 1.0014 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 0.000223748 -0.000240022 -0.000440722 2 6 -0.000215446 -0.000314519 -0.000156148 3 6 0.000671121 -0.000368595 -0.000023304 4 6 -0.000416538 0.000502397 0.000044371 5 6 0.000104863 0.000254953 -0.000093695 6 6 -0.000408060 0.000062209 0.000277916 7 1 0.000063691 0.000212007 0.000064955 8 1 -0.000038160 -0.000086310 0.000137629 9 1 0.000044122 -0.000065077 -0.000035822 10 1 0.000012147 0.000163995 0.000057801 11 1 -0.000015115 0.000124104 -0.000069011 12 1 -0.000009357 -0.000075730 0.000034993 13 1 0.000056698 0.000132300 0.000078765 14 1 -0.000073713 -0.000301712 0.000122274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000671121 RMS 0.000223788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000846737 RMS 0.000146815 Search for a local minimum. Step number 11 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.43D-05 DEPred=-1.64D-05 R= 8.69D-01 SS= 1.41D+00 RLast= 3.01D-02 DXNew= 4.0363D+00 9.0212D-02 Trust test= 8.69D-01 RLast= 3.01D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00742 0.01566 0.02156 0.02163 0.02176 Eigenvalues --- 0.02208 0.02426 0.03207 0.04356 0.05538 Eigenvalues --- 0.06591 0.09715 0.10488 0.11058 0.13046 Eigenvalues --- 0.14597 0.15982 0.16024 0.16138 0.20529 Eigenvalues --- 0.21585 0.22076 0.26209 0.32008 0.33627 Eigenvalues --- 0.33720 0.33783 0.33874 0.34043 0.34295 Eigenvalues --- 0.40882 0.42698 0.45324 0.47468 0.49595 Eigenvalues --- 0.75288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.41084240D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99996 0.11274 -0.16206 0.04936 Iteration 1 RMS(Cart)= 0.00188110 RMS(Int)= 0.00004294 Iteration 2 RMS(Cart)= 0.00000302 RMS(Int)= 0.00004288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004288 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87464 0.00001 -0.00040 -0.00012 -0.00053 2.87412 R2 2.80057 0.00044 0.00039 0.00036 0.00076 2.80133 R3 2.12831 -0.00014 0.00041 -0.00067 -0.00026 2.12806 R4 2.12366 0.00031 0.00043 0.00022 0.00065 2.12430 R5 2.80082 0.00030 0.00020 0.00036 0.00056 2.80138 R6 2.12472 -0.00006 0.00013 -0.00041 -0.00028 2.12444 R7 2.12770 0.00003 0.00018 -0.00004 0.00014 2.12784 R8 2.53571 0.00085 0.00082 0.00023 0.00103 2.53674 R9 2.08009 0.00004 -0.00008 -0.00001 -0.00009 2.08000 R10 2.73758 0.00010 0.00004 0.00006 0.00010 2.73768 R11 2.07806 0.00015 -0.00003 0.00042 0.00039 2.07845 R12 2.53633 0.00041 0.00048 -0.00006 0.00042 2.53675 R13 2.07816 0.00011 -0.00009 0.00033 0.00024 2.07840 R14 2.08013 0.00001 -0.00010 -0.00018 -0.00028 2.07985 A1 2.01210 0.00007 0.00052 -0.00038 0.00026 2.01236 A2 1.90735 -0.00001 -0.00044 0.00056 0.00011 1.90745 A3 1.89955 -0.00007 -0.00043 0.00011 -0.00037 1.89917 A4 1.88095 -0.00005 -0.00064 -0.00027 -0.00093 1.88002 A5 1.85858 0.00003 -0.00046 0.00022 -0.00023 1.85835 A6 2.01183 0.00007 -0.00010 0.00016 0.00019 2.01202 A7 1.89935 -0.00003 -0.00040 0.00035 -0.00006 1.89928 A8 1.90660 0.00004 0.00020 0.00035 0.00052 1.90712 A9 1.89955 0.00001 0.00033 0.00046 0.00076 1.90031 A10 1.88111 -0.00009 -0.00001 -0.00117 -0.00121 1.87990 A11 1.85952 -0.00001 -0.00006 -0.00019 -0.00024 1.85927 A12 2.14655 -0.00011 -0.00042 -0.00043 -0.00075 2.14580 A13 2.01633 -0.00001 0.00009 -0.00013 -0.00010 2.01622 A14 2.12002 0.00012 0.00031 0.00057 0.00082 2.12084 A15 2.10459 -0.00001 0.00020 0.00006 0.00040 2.10499 A16 2.12789 0.00007 -0.00005 0.00015 0.00009 2.12798 A17 2.05071 -0.00006 -0.00026 -0.00021 -0.00049 2.05021 A18 2.10468 -0.00001 -0.00006 0.00014 0.00022 2.10489 A19 2.05069 -0.00004 0.00004 -0.00034 -0.00033 2.05035 A20 2.12782 0.00005 -0.00005 0.00020 0.00012 2.12794 A21 2.14656 -0.00002 -0.00086 -0.00008 -0.00080 2.14577 A22 2.01653 -0.00007 -0.00015 -0.00049 -0.00070 2.01583 A23 2.11986 0.00008 0.00098 0.00053 0.00146 2.12132 A24 3.91165 0.00000 0.00009 -0.00027 -0.00011 3.91154 A25 2.13906 0.00002 0.00181 -0.00043 0.00137 2.14043 D1 -0.30509 -0.00004 -0.00004 -0.00220 -0.00225 -0.30734 D2 -2.44410 -0.00008 -0.00013 -0.00319 -0.00334 -2.44744 D3 1.81536 -0.00008 0.00006 -0.00335 -0.00330 1.81206 D4 1.81592 -0.00005 -0.00081 -0.00240 -0.00320 1.81272 D5 -0.32309 -0.00010 -0.00090 -0.00339 -0.00429 -0.32738 D6 -2.34681 -0.00009 -0.00071 -0.00355 -0.00425 -2.35106 D7 -2.44415 -0.00005 -0.00184 -0.00177 -0.00362 -2.44777 D8 1.70003 -0.00010 -0.00194 -0.00276 -0.00471 1.69532 D9 -0.32370 -0.00009 -0.00175 -0.00292 -0.00467 -0.32836 D10 0.21724 0.00007 0.00235 0.00212 0.00448 0.22172 D11 -2.94750 0.00003 0.00251 0.00038 0.00287 -2.94462 D12 -1.91797 0.00007 0.00300 0.00186 0.00487 -1.91310 D13 1.20048 0.00002 0.00317 0.00012 0.00326 1.20375 D14 0.22336 -0.00001 -0.00204 0.00213 0.00010 0.22346 D15 -2.94380 0.00001 -0.00375 0.00246 -0.00130 -2.94510 D16 2.36226 0.00001 -0.00234 0.00307 0.00074 2.36300 D17 -0.80490 0.00003 -0.00405 0.00339 -0.00065 -0.80555 D18 -1.91081 -0.00004 -0.00224 0.00246 0.00021 -1.91060 D19 1.20521 -0.00002 -0.00395 0.00279 -0.00118 1.20403 D20 -0.02141 0.00001 0.00173 -0.00166 0.00005 -0.02136 D21 3.12229 0.00001 0.00068 -0.00163 -0.00098 3.12131 D22 -3.13595 -0.00001 0.00354 -0.00199 0.00154 -3.13441 D23 0.00775 -0.00001 0.00248 -0.00196 0.00051 0.00826 D24 -0.09366 0.00005 0.00080 0.00142 0.00219 -0.09147 D25 3.04823 0.00004 0.00088 0.00119 0.00203 3.05027 D26 3.04592 0.00005 0.00180 0.00139 0.00318 3.04909 D27 -0.09537 0.00004 0.00188 0.00116 0.00302 -0.09236 D28 -0.01500 -0.00007 -0.00277 -0.00172 -0.00450 -0.01950 D29 -3.13211 -0.00002 -0.00290 0.00014 -0.00277 -3.13488 D30 3.12628 -0.00006 -0.00283 -0.00148 -0.00433 3.12195 D31 0.00917 -0.00001 -0.00296 0.00038 -0.00260 0.00657 Item Value Threshold Converged? Maximum Force 0.000847 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.008027 0.001800 NO RMS Displacement 0.001881 0.001200 NO Predicted change in Energy=-3.348647D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193700 -0.014174 0.018479 2 6 0 1.311182 0.027976 0.234675 3 6 0 1.915879 1.381324 0.215201 4 6 0 1.187312 2.507346 0.272366 5 6 0 -0.258994 2.447904 0.331114 6 6 0 -0.899557 1.273073 0.224078 7 1 0 -0.409138 -0.359244 -1.031596 8 1 0 1.808311 -0.603928 -0.551071 9 1 0 3.015552 1.408873 0.176860 10 1 0 1.654703 3.502959 0.275664 11 1 0 -0.800790 3.395582 0.465349 12 1 0 -1.997799 1.210690 0.260342 13 1 0 1.557315 -0.442920 1.227427 14 1 0 -0.637112 -0.786031 0.704991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520917 0.000000 3 C 2.537014 1.482426 0.000000 4 C 2.886125 2.482748 1.342387 0.000000 5 C 2.482707 2.886313 2.425098 1.448718 0.000000 6 C 1.482400 2.537271 2.817530 2.425032 1.342388 7 H 1.126119 2.170917 3.160661 3.530766 3.124036 8 H 2.163388 1.124206 2.130720 3.277761 3.790209 9 H 3.514178 2.194333 1.100686 2.135000 3.438899 10 H 3.981578 3.492161 2.138505 1.099868 2.185966 11 H 3.492089 3.981758 3.391179 2.186036 1.099843 12 H 2.193983 3.514090 3.917656 3.438953 2.135218 13 H 2.170584 1.126003 2.116846 3.122998 3.529762 14 H 1.124134 2.163251 3.384536 3.789726 3.277361 6 7 8 9 10 6 C 0.000000 7 H 2.117000 0.000000 8 H 3.384751 2.282073 0.000000 9 H 3.917747 4.039196 2.457373 0.000000 10 H 3.391061 4.570009 4.192089 2.499374 0.000000 11 H 2.138459 4.061151 4.882274 4.312157 2.465148 12 H 1.100611 2.580241 4.293916 5.017961 4.312250 13 H 3.160311 2.996185 1.803325 2.580558 4.060209 14 H 2.130743 1.802735 2.755168 4.294005 4.881821 11 12 13 14 11 H 0.000000 12 H 2.499722 0.000000 13 H 4.568973 4.038381 0.000000 14 H 4.191671 2.456843 2.281705 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.202900 -0.754455 -0.095912 2 6 0 1.203172 0.754285 0.096162 3 6 0 -0.121297 1.408486 -0.027893 4 6 0 -1.275585 0.723324 -0.041114 5 6 0 -1.275804 -0.723039 0.041464 6 6 0 -0.121710 -1.408506 0.027120 7 1 0 1.612796 -0.999700 -1.115707 8 1 0 1.907558 1.214672 -0.649307 9 1 0 -0.103987 2.507650 -0.083113 10 1 0 -2.250336 1.227402 -0.115107 11 1 0 -2.250625 -1.226958 0.115260 12 1 0 -0.104096 -2.507570 0.082729 13 1 0 1.611828 0.998924 1.116472 14 1 0 1.906804 -1.214986 0.649814 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1463064 5.0254340 2.6404065 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6583342645 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.277739007101E-01 A.U. after 9 cycles Convg = 0.8088D-08 -V/T = 1.0014 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 -0.000042338 -0.000175119 -0.000187700 2 6 0.000012664 -0.000059748 0.000004159 3 6 0.000016434 0.000043554 0.000016092 4 6 -0.000014059 0.000030596 -0.000021187 5 6 -0.000013470 0.000008034 -0.000081665 6 6 0.000062139 -0.000017266 0.000186438 7 1 0.000057887 0.000164280 -0.000030769 8 1 0.000017988 -0.000073087 0.000063580 9 1 0.000005999 0.000001800 -0.000078099 10 1 -0.000007339 0.000001013 0.000026197 11 1 0.000009789 0.000019880 -0.000001538 12 1 -0.000058456 0.000043031 0.000023348 13 1 -0.000008000 0.000089377 0.000069913 14 1 -0.000039236 -0.000076344 0.000011232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187700 RMS 0.000068295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000088895 RMS 0.000036643 Search for a local minimum. Step number 12 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -4.95D-06 DEPred=-3.35D-06 R= 1.48D+00 SS= 1.41D+00 RLast= 1.72D-02 DXNew= 4.0363D+00 5.1678D-02 Trust test= 1.48D+00 RLast= 1.72D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00718 0.00771 0.02155 0.02161 0.02180 Eigenvalues --- 0.02327 0.02380 0.03142 0.04602 0.05450 Eigenvalues --- 0.06594 0.09831 0.10564 0.11168 0.13480 Eigenvalues --- 0.15287 0.16013 0.16019 0.16141 0.20996 Eigenvalues --- 0.22069 0.22137 0.26205 0.32063 0.33661 Eigenvalues --- 0.33729 0.33824 0.33902 0.34033 0.34606 Eigenvalues --- 0.41291 0.43034 0.45042 0.47170 0.49777 Eigenvalues --- 0.80013 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.59364080D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.77475 -0.68938 -0.12088 0.04184 -0.00633 Iteration 1 RMS(Cart)= 0.00277836 RMS(Int)= 0.00000780 Iteration 2 RMS(Cart)= 0.00000551 RMS(Int)= 0.00000618 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000618 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87412 0.00006 -0.00042 0.00003 -0.00038 2.87373 R2 2.80133 0.00009 0.00058 0.00013 0.00071 2.80204 R3 2.12806 -0.00003 -0.00029 0.00016 -0.00013 2.12792 R4 2.12430 0.00007 0.00009 0.00009 0.00018 2.12448 R5 2.80138 0.00007 0.00045 0.00015 0.00060 2.80198 R6 2.12444 0.00000 -0.00024 0.00007 -0.00017 2.12427 R7 2.12784 0.00002 0.00011 0.00027 0.00038 2.12822 R8 2.53674 0.00002 0.00030 -0.00014 0.00016 2.53691 R9 2.08000 0.00001 -0.00015 -0.00001 -0.00016 2.07984 R10 2.73768 -0.00003 0.00005 -0.00012 -0.00007 2.73761 R11 2.07845 0.00000 0.00029 -0.00014 0.00015 2.07860 R12 2.53675 0.00001 0.00006 0.00001 0.00007 2.53682 R13 2.07840 0.00001 0.00018 -0.00005 0.00013 2.07853 R14 2.07985 0.00006 -0.00033 0.00023 -0.00010 2.07976 A1 2.01236 -0.00004 0.00011 -0.00044 -0.00034 2.01202 A2 1.90745 0.00001 0.00035 -0.00009 0.00026 1.90772 A3 1.89917 0.00004 -0.00026 0.00017 -0.00008 1.89909 A4 1.88002 0.00000 -0.00076 -0.00014 -0.00089 1.87913 A5 1.85835 0.00002 0.00003 -0.00002 0.00000 1.85835 A6 2.01202 -0.00002 0.00016 -0.00029 -0.00015 2.01187 A7 1.89928 0.00000 0.00005 0.00011 0.00016 1.89944 A8 1.90712 0.00002 0.00047 0.00007 0.00054 1.90766 A9 1.90031 0.00000 0.00055 0.00028 0.00083 1.90115 A10 1.87990 -0.00001 -0.00110 -0.00011 -0.00121 1.87869 A11 1.85927 0.00000 -0.00015 -0.00004 -0.00019 1.85909 A12 2.14580 0.00002 -0.00061 -0.00005 -0.00067 2.14512 A13 2.01622 -0.00001 -0.00010 0.00009 0.00000 2.01622 A14 2.12084 -0.00001 0.00067 -0.00004 0.00063 2.12148 A15 2.10499 0.00000 0.00037 -0.00009 0.00027 2.10525 A16 2.12798 0.00001 0.00000 0.00006 0.00005 2.12804 A17 2.05021 -0.00001 -0.00035 0.00003 -0.00032 2.04989 A18 2.10489 0.00001 0.00025 -0.00002 0.00021 2.10510 A19 2.05035 -0.00002 -0.00031 -0.00004 -0.00034 2.05001 A20 2.12794 0.00001 0.00007 0.00006 0.00013 2.12807 A21 2.14577 0.00002 -0.00064 -0.00005 -0.00071 2.14506 A22 2.01583 0.00004 -0.00071 0.00035 -0.00035 2.01547 A23 2.12132 -0.00006 0.00132 -0.00032 0.00101 2.12233 A24 3.91154 0.00000 -0.00014 -0.00027 -0.00042 3.91111 A25 2.14043 -0.00001 0.00056 0.00055 0.00110 2.14153 D1 -0.30734 -0.00005 -0.00198 -0.00352 -0.00550 -0.31284 D2 -2.44744 -0.00004 -0.00285 -0.00377 -0.00661 -2.45405 D3 1.81206 -0.00006 -0.00296 -0.00382 -0.00677 1.80529 D4 1.81272 -0.00008 -0.00263 -0.00407 -0.00670 1.80601 D5 -0.32738 -0.00008 -0.00350 -0.00432 -0.00782 -0.33520 D6 -2.35106 -0.00009 -0.00360 -0.00437 -0.00798 -2.35904 D7 -2.44777 -0.00003 -0.00254 -0.00406 -0.00660 -2.45437 D8 1.69532 -0.00003 -0.00341 -0.00431 -0.00772 1.68760 D9 -0.32836 -0.00004 -0.00351 -0.00436 -0.00788 -0.33624 D10 0.22172 0.00006 0.00349 0.00261 0.00610 0.22782 D11 -2.94462 0.00002 0.00231 0.00184 0.00416 -2.94047 D12 -1.91310 0.00008 0.00354 0.00313 0.00667 -1.90643 D13 1.20375 0.00004 0.00236 0.00236 0.00473 1.20847 D14 0.22346 0.00003 0.00046 0.00267 0.00312 0.22658 D15 -2.94510 0.00004 -0.00074 0.00246 0.00172 -2.94338 D16 2.36300 0.00002 0.00106 0.00282 0.00388 2.36688 D17 -0.80555 0.00004 -0.00014 0.00262 0.00247 -0.80308 D18 -1.91060 0.00002 0.00059 0.00286 0.00345 -1.90716 D19 1.20403 0.00003 -0.00061 0.00265 0.00204 1.20607 D20 -0.02136 0.00001 -0.00025 -0.00046 -0.00070 -0.02206 D21 3.12131 -0.00001 -0.00119 -0.00124 -0.00243 3.11888 D22 -3.13441 -0.00001 0.00104 -0.00024 0.00080 -3.13361 D23 0.00826 -0.00003 0.00009 -0.00102 -0.00093 0.00733 D24 -0.09147 -0.00001 0.00173 -0.00079 0.00095 -0.09052 D25 3.05027 -0.00001 0.00148 -0.00015 0.00134 3.05160 D26 3.04909 0.00001 0.00264 -0.00004 0.00260 3.05169 D27 -0.09236 0.00001 0.00239 0.00059 0.00299 -0.08937 D28 -0.01950 -0.00003 -0.00341 -0.00042 -0.00383 -0.02333 D29 -3.13488 0.00001 -0.00214 0.00038 -0.00175 -3.13663 D30 3.12195 -0.00003 -0.00315 -0.00109 -0.00424 3.11771 D31 0.00657 0.00002 -0.00188 -0.00028 -0.00216 0.00441 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.009436 0.001800 NO RMS Displacement 0.002779 0.001200 NO Predicted change in Energy=-2.623979D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193563 -0.014037 0.017315 2 6 0 1.310835 0.027875 0.235489 3 6 0 1.916125 1.381274 0.213896 4 6 0 1.187252 2.507195 0.271156 5 6 0 -0.258962 2.447772 0.331205 6 6 0 -0.899824 1.272858 0.226427 7 1 0 -0.407838 -0.354466 -1.034436 8 1 0 1.808805 -0.606808 -0.547350 9 1 0 3.015716 1.408386 0.175314 10 1 0 1.654419 3.502996 0.275178 11 1 0 -0.800416 3.395905 0.464169 12 1 0 -1.997869 1.209420 0.265235 13 1 0 1.555875 -0.439761 1.230280 14 1 0 -0.637390 -0.789180 0.699998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520714 0.000000 3 C 2.536990 1.482744 0.000000 4 C 2.885775 2.482655 1.342473 0.000000 5 C 2.482601 2.886057 2.425321 1.448679 0.000000 6 C 1.482778 2.537140 2.818063 2.425175 1.342425 7 H 1.126049 2.170883 3.157836 3.526754 3.120846 8 H 2.163262 1.124114 2.131544 3.279222 3.791831 9 H 3.513933 2.194551 1.100603 2.135381 3.439207 10 H 3.981338 3.492290 2.138680 1.099946 2.185787 11 H 3.492227 3.981620 3.391308 2.185837 1.099912 12 H 2.194044 3.513468 3.918101 3.439368 2.135805 13 H 2.170958 1.126205 2.116361 3.120954 3.527012 14 H 1.124226 2.163083 3.386385 3.792007 3.279798 6 7 8 9 10 6 C 0.000000 7 H 2.116604 0.000000 8 H 3.386524 2.283514 0.000000 9 H 3.918219 4.036319 2.457618 0.000000 10 H 3.391172 4.565962 4.194148 2.500099 0.000000 11 H 2.138628 4.057736 4.883944 4.312370 2.464427 12 H 1.100560 2.581295 4.295317 5.018338 4.312748 13 H 3.157727 2.998730 1.803288 2.580647 4.057988 14 H 2.131934 1.802756 2.751910 4.295320 4.884223 11 12 13 14 11 H 0.000000 12 H 2.500836 0.000000 13 H 4.566329 4.034874 0.000000 14 H 4.194893 2.456486 2.283354 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.202696 -0.754372 -0.097634 2 6 0 1.203236 0.753798 0.097287 3 6 0 -0.121060 1.408770 -0.028339 4 6 0 -1.275341 0.723429 -0.041679 5 6 0 -1.275809 -0.722867 0.041378 6 6 0 -0.121877 -1.408714 0.028747 7 1 0 1.607963 -0.997776 -1.119642 8 1 0 1.910163 1.215313 -0.644934 9 1 0 -0.103193 2.507862 -0.083149 10 1 0 -2.250296 1.227448 -0.114541 11 1 0 -2.251023 -1.226385 0.113720 12 1 0 -0.103492 -2.507613 0.086343 13 1 0 1.608624 0.996879 1.119495 14 1 0 1.910185 -1.215996 0.644153 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1456567 5.0255350 2.6405726 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6568813448 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.277696333402E-01 A.U. after 9 cycles Convg = 0.7942D-08 -V/T = 1.0014 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 -0.000202749 -0.000022299 -0.000038003 2 6 0.000236051 0.000099719 0.000164916 3 6 -0.000247091 -0.000077821 0.000016878 4 6 0.000137967 0.000001977 0.000018891 5 6 -0.000132984 -0.000006156 -0.000085931 6 6 0.000263907 -0.000250770 0.000067050 7 1 0.000071683 0.000122203 -0.000082231 8 1 0.000026145 -0.000043811 0.000024823 9 1 0.000020033 0.000033633 -0.000100077 10 1 -0.000007009 -0.000049082 -0.000047059 11 1 0.000008985 -0.000038274 0.000077356 12 1 -0.000054288 0.000114686 0.000023096 13 1 -0.000092001 0.000082309 -0.000015619 14 1 -0.000028648 0.000033685 -0.000024090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263907 RMS 0.000106155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000172952 RMS 0.000056190 Search for a local minimum. Step number 13 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -4.27D-06 DEPred=-2.62D-06 R= 1.63D+00 SS= 1.41D+00 RLast= 2.65D-02 DXNew= 4.0363D+00 7.9460D-02 Trust test= 1.63D+00 RLast= 2.65D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00248 0.00796 0.02146 0.02169 0.02177 Eigenvalues --- 0.02337 0.02656 0.03101 0.04666 0.05504 Eigenvalues --- 0.06583 0.09953 0.10563 0.11514 0.13673 Eigenvalues --- 0.15876 0.15994 0.16106 0.16441 0.20947 Eigenvalues --- 0.22070 0.23251 0.26634 0.32112 0.33657 Eigenvalues --- 0.33732 0.33818 0.33952 0.34025 0.35239 Eigenvalues --- 0.41128 0.42993 0.46400 0.48714 0.50592 Eigenvalues --- 0.84795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.64477027D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.25469 -1.24193 0.01153 -0.02684 0.00256 Iteration 1 RMS(Cart)= 0.00612273 RMS(Int)= 0.00002241 Iteration 2 RMS(Cart)= 0.00002488 RMS(Int)= 0.00000691 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000691 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87373 0.00009 -0.00052 -0.00012 -0.00065 2.87309 R2 2.80204 -0.00017 0.00091 -0.00007 0.00083 2.80288 R3 2.12792 0.00003 -0.00016 -0.00001 -0.00017 2.12776 R4 2.12448 -0.00003 0.00014 -0.00009 0.00005 2.12453 R5 2.80198 -0.00014 0.00077 -0.00004 0.00073 2.80271 R6 2.12427 0.00002 -0.00023 -0.00013 -0.00035 2.12392 R7 2.12822 -0.00007 0.00050 -0.00020 0.00030 2.12852 R8 2.53691 -0.00013 0.00012 0.00019 0.00032 2.53722 R9 2.07984 0.00002 -0.00022 0.00000 -0.00023 2.07961 R10 2.73761 0.00000 -0.00010 0.00021 0.00012 2.73773 R11 2.07860 -0.00005 0.00018 0.00003 0.00022 2.07881 R12 2.53682 -0.00009 0.00005 -0.00001 0.00004 2.53686 R13 2.07853 -0.00003 0.00016 0.00001 0.00017 2.07870 R14 2.07976 0.00005 -0.00016 -0.00010 -0.00025 2.07951 A1 2.01202 -0.00005 -0.00042 -0.00039 -0.00083 2.01119 A2 1.90772 -0.00002 0.00040 0.00023 0.00063 1.90835 A3 1.89909 0.00007 -0.00012 0.00034 0.00023 1.89932 A4 1.87913 0.00002 -0.00115 -0.00012 -0.00126 1.87787 A5 1.85835 0.00002 -0.00002 0.00035 0.00033 1.85868 A6 2.01187 -0.00004 -0.00018 -0.00047 -0.00068 2.01119 A7 1.89944 0.00001 0.00023 0.00013 0.00037 1.89981 A8 1.90766 -0.00001 0.00068 0.00002 0.00071 1.90837 A9 1.90115 -0.00001 0.00109 0.00042 0.00151 1.90266 A10 1.87869 0.00005 -0.00159 -0.00019 -0.00177 1.87692 A11 1.85909 0.00001 -0.00024 0.00013 -0.00011 1.85897 A12 2.14512 0.00007 -0.00088 -0.00030 -0.00119 2.14394 A13 2.01622 0.00000 0.00001 0.00012 0.00013 2.01635 A14 2.12148 -0.00007 0.00083 0.00017 0.00100 2.12248 A15 2.10525 -0.00004 0.00037 -0.00011 0.00025 2.10551 A16 2.12804 0.00000 0.00005 0.00004 0.00009 2.12812 A17 2.04989 0.00004 -0.00041 0.00007 -0.00034 2.04956 A18 2.10510 -0.00002 0.00029 -0.00010 0.00018 2.10528 A19 2.05001 0.00002 -0.00044 0.00008 -0.00035 2.04966 A20 2.12807 0.00000 0.00015 0.00002 0.00017 2.12824 A21 2.14506 0.00006 -0.00093 -0.00024 -0.00120 2.14387 A22 2.01547 0.00009 -0.00051 0.00027 -0.00023 2.01524 A23 2.12233 -0.00016 0.00139 -0.00003 0.00136 2.12369 A24 3.91111 0.00003 -0.00054 -0.00005 -0.00060 3.91051 A25 2.14153 -0.00003 0.00136 -0.00049 0.00087 2.14240 D1 -0.31284 -0.00006 -0.00698 -0.00601 -0.01299 -0.32583 D2 -2.45405 -0.00003 -0.00845 -0.00633 -0.01478 -2.46883 D3 1.80529 -0.00004 -0.00867 -0.00657 -0.01524 1.79005 D4 1.80601 -0.00009 -0.00847 -0.00625 -0.01473 1.79128 D5 -0.33520 -0.00005 -0.00994 -0.00658 -0.01652 -0.35172 D6 -2.35904 -0.00006 -0.01016 -0.00682 -0.01698 -2.37602 D7 -2.45437 -0.00003 -0.00834 -0.00552 -0.01386 -2.46823 D8 1.68760 0.00000 -0.00981 -0.00585 -0.01565 1.67195 D9 -0.33624 -0.00001 -0.01003 -0.00608 -0.01611 -0.35235 D10 0.22782 0.00005 0.00769 0.00418 0.01187 0.23968 D11 -2.94047 0.00002 0.00531 0.00386 0.00917 -2.93130 D12 -1.90643 0.00009 0.00833 0.00423 0.01256 -1.89387 D13 1.20847 0.00006 0.00596 0.00391 0.00987 1.21834 D14 0.22658 0.00005 0.00404 0.00481 0.00885 0.23543 D15 -2.94338 0.00006 0.00211 0.00436 0.00647 -2.93691 D16 2.36688 0.00002 0.00506 0.00498 0.01004 2.37692 D17 -0.80308 0.00003 0.00312 0.00453 0.00766 -0.79543 D18 -1.90716 0.00006 0.00449 0.00525 0.00974 -1.89742 D19 1.20607 0.00007 0.00256 0.00480 0.00736 1.21343 D20 -0.02206 0.00001 -0.00101 -0.00120 -0.00220 -0.02426 D21 3.11888 0.00000 -0.00321 -0.00090 -0.00411 3.11478 D22 -3.13361 -0.00001 0.00106 -0.00072 0.00034 -3.13327 D23 0.00733 -0.00001 -0.00114 -0.00042 -0.00157 0.00577 D24 -0.09052 -0.00005 0.00127 -0.00117 0.00011 -0.09041 D25 3.05160 -0.00005 0.00179 -0.00143 0.00036 3.05196 D26 3.05169 -0.00004 0.00337 -0.00145 0.00193 3.05363 D27 -0.08937 -0.00005 0.00390 -0.00171 0.00219 -0.08718 D28 -0.02333 0.00001 -0.00484 -0.00052 -0.00536 -0.02869 D29 -3.13663 0.00003 -0.00229 -0.00018 -0.00247 -3.13910 D30 3.11771 0.00001 -0.00539 -0.00024 -0.00563 3.11208 D31 0.00441 0.00003 -0.00284 0.00010 -0.00274 0.00167 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.020587 0.001800 NO RMS Displacement 0.006124 0.001200 NO Predicted change in Energy=-4.406825D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193037 -0.013641 0.014258 2 6 0 1.310224 0.027730 0.237923 3 6 0 1.916471 1.381023 0.210749 4 6 0 1.187170 2.506830 0.268749 5 6 0 -0.258948 2.447212 0.332388 6 6 0 -0.900073 1.272170 0.230423 7 1 0 -0.404054 -0.344866 -1.040990 8 1 0 1.810588 -0.613316 -0.537906 9 1 0 3.015872 1.407455 0.169754 10 1 0 1.653963 3.502934 0.272492 11 1 0 -0.799965 3.395685 0.465449 12 1 0 -1.997701 1.207039 0.274124 13 1 0 1.551475 -0.432285 1.237363 14 1 0 -0.638823 -0.794541 0.689103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520372 0.000000 3 C 2.536478 1.483130 0.000000 4 C 2.884876 2.482344 1.342641 0.000000 5 C 2.482206 2.885328 2.425696 1.448744 0.000000 6 C 1.483218 2.536553 2.818715 2.425373 1.342446 7 H 1.125961 2.170989 3.151250 3.518462 3.114951 8 H 2.163102 1.123928 2.132858 3.282477 3.795685 9 H 3.512946 2.194886 1.100483 2.136019 3.439766 10 H 3.980501 3.492333 2.138978 1.100060 2.185718 11 H 3.492196 3.980928 3.391571 2.185740 1.100003 12 H 2.194175 3.512044 3.918549 3.439897 2.136513 13 H 2.171306 1.126364 2.115477 3.115979 3.519675 14 H 1.124253 2.162979 3.389900 3.796050 3.283369 6 7 8 9 10 6 C 0.000000 7 H 2.115971 0.000000 8 H 3.390143 2.286875 0.000000 9 H 3.918751 4.028948 2.457032 0.000000 10 H 3.391338 4.556998 4.198188 2.501276 0.000000 11 H 2.138825 4.051891 4.888128 4.312900 2.463838 12 H 1.100428 2.584115 4.298390 5.018663 4.313443 13 H 3.151060 3.003769 1.803189 2.582419 4.053076 14 H 2.133057 1.802928 2.745544 4.298291 4.888632 11 12 13 14 11 H 0.000000 12 H 2.502268 0.000000 13 H 4.558341 4.026396 0.000000 14 H 4.199283 2.454604 2.286749 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.201898 -0.754443 -0.101647 2 6 0 1.203443 0.752411 0.100640 3 6 0 -0.119946 1.409179 -0.029636 4 6 0 -1.274582 0.724108 -0.042954 5 6 0 -1.275942 -0.722147 0.041933 6 6 0 -0.122492 -1.408878 0.031179 7 1 0 1.598126 -0.993284 -1.128169 8 1 0 1.916513 1.216670 -0.633669 9 1 0 -0.100601 2.508075 -0.085464 10 1 0 -2.249546 1.228418 -0.115406 11 1 0 -2.251772 -1.224733 0.113819 12 1 0 -0.103385 -2.507434 0.092430 13 1 0 1.600996 0.990581 1.127247 14 1 0 1.915399 -1.219674 0.632125 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1448830 5.0264938 2.6414799 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6594789459 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.277631098314E-01 A.U. after 10 cycles Convg = 0.2647D-08 -V/T = 1.0014 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 -0.000463235 0.000160009 0.000140649 2 6 0.000500850 0.000298865 0.000335544 3 6 -0.000597264 -0.000139873 0.000032380 4 6 0.000305634 -0.000065153 0.000028779 5 6 -0.000184142 0.000035117 -0.000044709 6 6 0.000515709 -0.000488754 -0.000101268 7 1 0.000109694 0.000048668 -0.000143502 8 1 0.000034299 -0.000016893 -0.000049033 9 1 0.000034488 0.000087611 -0.000114573 10 1 -0.000021774 -0.000128334 -0.000148065 11 1 0.000022512 -0.000110919 0.000173584 12 1 -0.000090870 0.000203740 0.000011591 13 1 -0.000182679 0.000026155 -0.000064333 14 1 0.000016780 0.000089760 -0.000057045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597264 RMS 0.000217296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000401102 RMS 0.000112944 Search for a local minimum. Step number 14 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -6.52D-06 DEPred=-4.41D-06 R= 1.48D+00 SS= 1.41D+00 RLast= 5.59D-02 DXNew= 4.0363D+00 1.6781D-01 Trust test= 1.48D+00 RLast= 5.59D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00114 0.00793 0.02113 0.02166 0.02177 Eigenvalues --- 0.02381 0.02773 0.03143 0.04571 0.05701 Eigenvalues --- 0.06578 0.09881 0.10562 0.11838 0.13986 Eigenvalues --- 0.15912 0.15971 0.16073 0.16562 0.20710 Eigenvalues --- 0.22061 0.23309 0.26495 0.32147 0.33667 Eigenvalues --- 0.33728 0.33825 0.33934 0.34069 0.35766 Eigenvalues --- 0.40866 0.43161 0.46227 0.49199 0.51915 Eigenvalues --- 0.86816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.67368283D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.87064 -1.93461 -0.93716 0.85306 0.14807 Iteration 1 RMS(Cart)= 0.01414931 RMS(Int)= 0.00011138 Iteration 2 RMS(Cart)= 0.00012709 RMS(Int)= 0.00003379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003379 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87309 0.00013 -0.00042 -0.00001 -0.00047 2.87262 R2 2.80288 -0.00040 0.00073 0.00006 0.00078 2.80365 R3 2.12776 0.00010 -0.00015 0.00004 -0.00012 2.12764 R4 2.12453 -0.00010 -0.00011 -0.00015 -0.00026 2.12427 R5 2.80271 -0.00034 0.00072 0.00003 0.00074 2.80345 R6 2.12392 0.00006 -0.00033 -0.00014 -0.00047 2.12344 R7 2.12852 -0.00011 0.00025 0.00002 0.00027 2.12879 R8 2.53722 -0.00036 0.00004 -0.00003 0.00003 2.53725 R9 2.07961 0.00004 -0.00018 -0.00003 -0.00020 2.07941 R10 2.73773 -0.00004 0.00018 0.00005 0.00026 2.73799 R11 2.07881 -0.00013 0.00005 0.00003 0.00008 2.07889 R12 2.53686 -0.00014 -0.00011 0.00028 0.00018 2.53704 R13 2.07870 -0.00009 0.00011 0.00000 0.00011 2.07881 R14 2.07951 0.00008 0.00001 -0.00009 -0.00008 2.07943 A1 2.01119 -0.00008 -0.00191 -0.00072 -0.00276 2.00843 A2 1.90835 -0.00006 0.00063 -0.00005 0.00059 1.90894 A3 1.89932 0.00007 0.00094 -0.00052 0.00048 1.89980 A4 1.87787 0.00007 -0.00133 -0.00005 -0.00134 1.87653 A5 1.85868 0.00002 0.00122 -0.00030 0.00090 1.85958 A6 2.01119 -0.00008 -0.00146 -0.00059 -0.00219 2.00900 A7 1.89981 0.00000 0.00051 -0.00001 0.00055 1.90037 A8 1.90837 -0.00006 0.00082 -0.00012 0.00074 1.90910 A9 1.90266 -0.00002 0.00171 0.00055 0.00231 1.90497 A10 1.87692 0.00014 -0.00161 0.00002 -0.00156 1.87536 A11 1.85897 0.00003 0.00012 0.00020 0.00030 1.85928 A12 2.14394 0.00016 -0.00120 -0.00049 -0.00176 2.14218 A13 2.01635 0.00001 0.00028 0.00046 0.00078 2.01713 A14 2.12248 -0.00017 0.00086 0.00002 0.00091 2.12339 A15 2.10551 -0.00008 -0.00012 -0.00007 -0.00022 2.10529 A16 2.12812 -0.00001 0.00021 0.00003 0.00025 2.12838 A17 2.04956 0.00008 -0.00010 0.00004 -0.00004 2.04951 A18 2.10528 -0.00005 -0.00002 -0.00007 -0.00011 2.10517 A19 2.04966 0.00006 -0.00030 0.00004 -0.00025 2.04941 A20 2.12824 -0.00001 0.00032 0.00003 0.00036 2.12861 A21 2.14387 0.00010 -0.00115 -0.00048 -0.00171 2.14215 A22 2.01524 0.00017 0.00066 0.00027 0.00096 2.01620 A23 2.12369 -0.00027 0.00039 0.00019 0.00062 2.12431 A24 3.91051 -0.00001 -0.00097 -0.00124 -0.00228 3.90824 A25 2.14240 -0.00002 0.00027 0.00128 0.00155 2.14396 D1 -0.32583 -0.00008 -0.02143 -0.00854 -0.02996 -0.35579 D2 -2.46883 0.00000 -0.02305 -0.00885 -0.03188 -2.50071 D3 1.79005 0.00000 -0.02393 -0.00902 -0.03295 1.75710 D4 1.79128 -0.00009 -0.02403 -0.00914 -0.03318 1.75810 D5 -0.35172 -0.00001 -0.02564 -0.00945 -0.03509 -0.38681 D6 -2.37602 -0.00001 -0.02652 -0.00962 -0.03617 -2.41219 D7 -2.46823 -0.00005 -0.02170 -0.00982 -0.03152 -2.49975 D8 1.67195 0.00002 -0.02332 -0.01013 -0.03343 1.63852 D9 -0.35235 0.00002 -0.02420 -0.01030 -0.03450 -0.38686 D10 0.23968 0.00002 0.01794 0.00556 0.02349 0.26317 D11 -2.93130 0.00001 0.01390 0.00497 0.01885 -2.91245 D12 -1.89387 0.00010 0.01942 0.00615 0.02558 -1.86829 D13 1.21834 0.00009 0.01538 0.00555 0.02094 1.23928 D14 0.23543 0.00007 0.01511 0.00655 0.02165 0.25708 D15 -2.93691 0.00009 0.01328 0.00628 0.01955 -2.91736 D16 2.37692 0.00000 0.01609 0.00655 0.02262 2.39953 D17 -0.79543 0.00002 0.01426 0.00628 0.02052 -0.77490 D18 -1.89742 0.00010 0.01624 0.00708 0.02333 -1.87409 D19 1.21343 0.00012 0.01442 0.00681 0.02124 1.23466 D20 -0.02426 0.00002 -0.00286 -0.00077 -0.00363 -0.02789 D21 3.11478 0.00003 -0.00544 0.00028 -0.00516 3.10962 D22 -3.13327 0.00000 -0.00091 -0.00049 -0.00141 -3.13468 D23 0.00577 0.00001 -0.00349 0.00056 -0.00294 0.00283 D24 -0.09041 -0.00011 -0.00241 -0.00293 -0.00534 -0.09575 D25 3.05196 -0.00011 -0.00236 -0.00250 -0.00486 3.04710 D26 3.05363 -0.00012 0.00005 -0.00393 -0.00388 3.04975 D27 -0.08718 -0.00011 0.00010 -0.00350 -0.00340 -0.09059 D28 -0.02869 0.00006 -0.00587 0.00023 -0.00564 -0.03433 D29 -3.13910 0.00007 -0.00158 0.00086 -0.00072 -3.13983 D30 3.11208 0.00006 -0.00593 -0.00022 -0.00614 3.10595 D31 0.00167 0.00006 -0.00163 0.00042 -0.00122 0.00045 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.046914 0.001800 NO RMS Displacement 0.014161 0.001200 NO Predicted change in Energy=-2.577180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191949 -0.012923 0.007140 2 6 0 1.308899 0.027552 0.245044 3 6 0 1.916461 1.380338 0.204154 4 6 0 1.187017 2.506009 0.263298 5 6 0 -0.258714 2.445613 0.337275 6 6 0 -0.899953 1.270312 0.237783 7 1 0 -0.393352 -0.324803 -1.055787 8 1 0 1.815358 -0.627057 -0.514980 9 1 0 3.015391 1.406167 0.154029 10 1 0 1.653166 3.502468 0.261704 11 1 0 -0.798990 3.393834 0.475512 12 1 0 -1.997087 1.203730 0.289867 13 1 0 1.539519 -0.415970 1.254560 14 1 0 -0.642601 -0.805841 0.664278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520125 0.000000 3 C 2.534834 1.483521 0.000000 4 C 2.883085 2.481519 1.342655 0.000000 5 C 2.481501 2.883217 2.425680 1.448882 0.000000 6 C 1.483629 2.534469 2.818764 2.425499 1.342543 7 H 1.125898 2.171169 3.135314 3.500149 3.103861 8 H 2.163112 1.123677 2.134715 3.288864 3.803869 9 H 3.510330 2.195672 1.100375 2.136479 3.440028 10 H 3.978344 3.491967 2.139176 1.100103 2.185849 11 H 3.491971 3.978462 3.391383 2.185747 1.100058 12 H 2.195154 3.509266 3.918469 3.440226 2.136928 13 H 2.171746 1.126507 2.114748 3.105610 3.501958 14 H 1.124116 2.163020 3.397042 3.804817 3.290327 6 7 8 9 10 6 C 0.000000 7 H 2.115268 0.000000 8 H 3.396995 2.293955 0.000000 9 H 3.918595 4.009917 2.453905 0.000000 10 H 3.391388 4.535639 4.205059 2.502345 0.000000 11 H 2.139171 4.041989 4.897290 4.313197 2.463855 12 H 1.100385 2.592134 4.305148 5.018402 4.313854 13 H 3.135028 3.013636 1.803307 2.590279 4.043863 14 H 2.135073 1.803370 2.732065 4.305140 4.898381 11 12 13 14 11 H 0.000000 12 H 2.503289 0.000000 13 H 4.537636 4.007697 0.000000 14 H 4.206822 2.452180 2.293922 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.202535 -0.751009 -0.110979 2 6 0 1.201259 0.753019 0.109658 3 6 0 -0.121766 1.408953 -0.032417 4 6 0 -1.275153 0.721766 -0.046354 5 6 0 -1.273914 -0.724233 0.044997 6 6 0 -0.119184 -1.409008 0.034801 7 1 0 1.580723 -0.976167 -1.147283 8 1 0 1.926099 1.226286 -0.606774 9 1 0 -0.103123 2.507426 -0.094343 10 1 0 -2.251006 1.223868 -0.122724 11 1 0 -2.248943 -1.227926 0.120765 12 1 0 -0.097275 -2.507148 0.101548 13 1 0 1.580922 0.979212 1.145859 14 1 0 1.929945 -1.222477 0.604722 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1453524 5.0286331 2.6445124 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6736851782 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.277475946604E-01 A.U. after 10 cycles Convg = 0.4743D-08 -V/T = 1.0014 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 -0.000554654 0.000378874 0.000266327 2 6 0.000664108 0.000411361 0.000479494 3 6 -0.000655296 -0.000351260 -0.000036396 4 6 0.000309205 0.000028601 0.000076358 5 6 -0.000226771 0.000055655 0.000013882 6 6 0.000540004 -0.000566812 -0.000295697 7 1 0.000130299 -0.000051093 -0.000185212 8 1 0.000012556 0.000004258 -0.000114064 9 1 0.000037213 0.000108778 -0.000060322 10 1 -0.000038985 -0.000164795 -0.000252338 11 1 0.000027873 -0.000178003 0.000258398 12 1 -0.000047477 0.000206014 0.000028797 13 1 -0.000254420 -0.000031912 -0.000114696 14 1 0.000056346 0.000150333 -0.000064530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664108 RMS 0.000276181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000549686 RMS 0.000140285 Search for a local minimum. Step number 15 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -1.55D-05 DEPred=-2.58D-06 R= 6.02D+00 SS= 1.41D+00 RLast= 1.22D-01 DXNew= 4.0363D+00 3.6698D-01 Trust test= 6.02D+00 RLast= 1.22D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00044 0.00799 0.02088 0.02168 0.02177 Eigenvalues --- 0.02322 0.02999 0.03343 0.04528 0.05977 Eigenvalues --- 0.06608 0.09912 0.10528 0.12076 0.14170 Eigenvalues --- 0.15632 0.15990 0.16062 0.16624 0.20565 Eigenvalues --- 0.22047 0.23051 0.26499 0.32197 0.33658 Eigenvalues --- 0.33726 0.33826 0.33924 0.34129 0.35913 Eigenvalues --- 0.40851 0.42967 0.46340 0.49017 0.54486 Eigenvalues --- 0.88392 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.58376507D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.91771 -3.41319 -2.97289 4.36657 -0.89821 Iteration 1 RMS(Cart)= 0.03543170 RMS(Int)= 0.00065321 Iteration 2 RMS(Cart)= 0.00077013 RMS(Int)= 0.00019431 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00019431 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87262 0.00012 -0.00018 -0.00003 -0.00041 2.87221 R2 2.80365 -0.00055 0.00006 0.00041 0.00040 2.80405 R3 2.12764 0.00017 -0.00004 0.00036 0.00031 2.12795 R4 2.12427 -0.00017 -0.00081 -0.00013 -0.00095 2.12332 R5 2.80345 -0.00048 0.00021 0.00039 0.00051 2.80396 R6 2.12344 0.00008 -0.00086 0.00017 -0.00069 2.12275 R7 2.12879 -0.00014 -0.00056 0.00070 0.00014 2.12893 R8 2.53725 -0.00029 0.00028 0.00023 0.00061 2.53786 R9 2.07941 0.00004 -0.00002 -0.00023 -0.00025 2.07916 R10 2.73799 -0.00003 0.00104 -0.00023 0.00101 2.73900 R11 2.07889 -0.00017 -0.00002 -0.00026 -0.00029 2.07860 R12 2.53704 -0.00020 0.00065 -0.00033 0.00043 2.53746 R13 2.07881 -0.00013 -0.00001 -0.00025 -0.00026 2.07855 R14 2.07943 0.00004 -0.00003 -0.00016 -0.00019 2.07924 A1 2.00843 -0.00002 -0.00621 -0.00034 -0.00724 2.00120 A2 1.90894 -0.00011 0.00061 0.00002 0.00075 1.90969 A3 1.89980 0.00002 0.00123 -0.00031 0.00124 1.90104 A4 1.87653 0.00010 -0.00103 0.00075 -0.00010 1.87643 A5 1.85958 0.00003 0.00223 0.00024 0.00236 1.86193 A6 2.00900 -0.00012 -0.00537 -0.00130 -0.00747 2.00153 A7 1.90037 -0.00001 0.00082 -0.00052 0.00058 1.90094 A8 1.90910 -0.00011 0.00041 0.00010 0.00068 1.90978 A9 1.90497 -0.00001 0.00379 0.00078 0.00483 1.90981 A10 1.87536 0.00022 -0.00055 0.00069 0.00038 1.87574 A11 1.85928 0.00004 0.00137 0.00038 0.00164 1.86092 A12 2.14218 0.00016 -0.00289 -0.00085 -0.00420 2.13798 A13 2.01713 0.00003 0.00212 0.00059 0.00294 2.02007 A14 2.12339 -0.00020 0.00071 0.00018 0.00113 2.12452 A15 2.10529 -0.00009 -0.00132 0.00027 -0.00123 2.10406 A16 2.12838 -0.00001 0.00059 0.00005 0.00074 2.12911 A17 2.04951 0.00010 0.00071 -0.00032 0.00049 2.05001 A18 2.10517 -0.00008 -0.00096 -0.00002 -0.00115 2.10401 A19 2.04941 0.00010 0.00033 0.00004 0.00046 2.04988 A20 2.12861 -0.00003 0.00062 -0.00002 0.00069 2.12930 A21 2.14215 0.00010 -0.00267 -0.00111 -0.00423 2.13793 A22 2.01620 0.00017 0.00351 0.00009 0.00383 2.02003 A23 2.12431 -0.00027 -0.00107 0.00107 0.00023 2.12454 A24 3.90824 0.00000 -0.00498 -0.00065 -0.00600 3.90224 A25 2.14396 -0.00003 0.00150 -0.00089 0.00063 2.14458 D1 -0.35579 -0.00010 -0.06394 -0.01065 -0.07451 -0.43030 D2 -2.50071 0.00000 -0.06575 -0.01035 -0.07600 -2.57671 D3 1.75710 0.00002 -0.06807 -0.01057 -0.07866 1.67844 D4 1.75810 -0.00006 -0.06914 -0.00989 -0.07906 1.67904 D5 -0.38681 0.00004 -0.07094 -0.00959 -0.08055 -0.46736 D6 -2.41219 0.00006 -0.07326 -0.00981 -0.08322 -2.49541 D7 -2.49975 -0.00006 -0.06545 -0.00976 -0.07514 -2.57489 D8 1.63852 0.00004 -0.06725 -0.00946 -0.07663 1.56189 D9 -0.38686 0.00006 -0.06957 -0.00968 -0.07929 -0.46615 D10 0.26317 0.00000 0.04551 0.00736 0.05277 0.31594 D11 -2.91245 0.00004 0.03861 0.00916 0.04767 -2.86478 D12 -1.86829 0.00008 0.04964 0.00700 0.05667 -1.81162 D13 1.23928 0.00011 0.04274 0.00880 0.05158 1.29086 D14 0.25708 0.00008 0.04802 0.00638 0.05431 0.31139 D15 -2.91736 0.00008 0.04673 0.00354 0.05021 -2.86715 D16 2.39953 -0.00002 0.04823 0.00538 0.05349 2.45302 D17 -0.77490 -0.00003 0.04694 0.00254 0.04938 -0.72552 D18 -1.87409 0.00014 0.05147 0.00660 0.05810 -1.81598 D19 1.23466 0.00014 0.05018 0.00376 0.05400 1.28866 D20 -0.02789 0.00002 -0.00703 0.00192 -0.00514 -0.03304 D21 3.10962 0.00005 -0.00548 0.00001 -0.00546 3.10416 D22 -3.13468 0.00002 -0.00567 0.00492 -0.00082 -3.13550 D23 0.00283 0.00005 -0.00412 0.00301 -0.00113 0.00170 D24 -0.09575 -0.00016 -0.01695 -0.00605 -0.02298 -0.11873 D25 3.04710 -0.00015 -0.01718 -0.00561 -0.02276 3.02434 D26 3.04975 -0.00019 -0.01844 -0.00423 -0.02268 3.02707 D27 -0.09059 -0.00018 -0.01866 -0.00379 -0.02247 -0.11305 D28 -0.03433 0.00012 -0.00456 0.00105 -0.00349 -0.03782 D29 -3.13983 0.00008 0.00270 -0.00083 0.00185 -3.13798 D30 3.10595 0.00011 -0.00433 0.00059 -0.00371 3.10224 D31 0.00045 0.00007 0.00293 -0.00129 0.00162 0.00207 Item Value Threshold Converged? Maximum Force 0.000550 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.115848 0.001800 NO RMS Displacement 0.035519 0.001200 NO Predicted change in Energy=-7.242014D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188454 -0.010122 -0.011592 2 6 0 1.305741 0.027473 0.264247 3 6 0 1.915959 1.377848 0.188397 4 6 0 1.186365 2.503745 0.248655 5 6 0 -0.258007 2.441112 0.351959 6 6 0 -0.899062 1.265452 0.252474 7 1 0 -0.363190 -0.278105 -1.091255 8 1 0 1.826509 -0.658819 -0.456610 9 1 0 3.013497 1.402844 0.115460 10 1 0 1.650473 3.500740 0.226390 11 1 0 -0.796385 3.386867 0.511714 12 1 0 -1.994776 1.195950 0.324640 13 1 0 1.506435 -0.376898 1.296424 14 1 0 -0.651942 -0.828657 0.602973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519907 0.000000 3 C 2.528836 1.483790 0.000000 4 C 2.877044 2.479197 1.342976 0.000000 5 C 2.479023 2.877265 2.425575 1.449415 0.000000 6 C 1.483841 2.528613 2.817993 2.425364 1.342768 7 H 1.126064 2.171657 3.094222 3.454732 3.080272 8 H 2.163082 1.123312 2.138234 3.302876 3.822115 9 H 3.502157 2.197775 1.100243 2.137320 3.440446 10 H 3.970446 3.490538 2.139765 1.099950 2.186521 11 H 3.490411 3.970605 3.390797 2.186413 1.099920 12 H 2.197832 3.501771 3.917334 3.440314 2.137181 13 H 2.172114 1.126580 2.115318 3.081943 3.456364 14 H 1.123615 2.163380 3.410961 3.822279 3.302966 6 7 8 9 10 6 C 0.000000 7 H 2.115499 0.000000 8 H 3.410917 2.311385 0.000000 9 H 3.917367 3.960274 2.446765 0.000000 10 H 3.390770 4.480033 4.218934 2.504257 0.000000 11 H 2.139661 4.023579 4.917804 4.313764 2.466068 12 H 1.100286 2.615277 4.318882 5.016908 4.313879 13 H 3.094117 3.034184 1.804177 2.614077 4.025145 14 H 2.137571 1.804687 2.700793 4.318878 4.917988 11 12 13 14 11 H 0.000000 12 H 2.504248 0.000000 13 H 4.481593 3.959381 0.000000 14 H 4.218985 2.445344 2.311612 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.198433 -0.749159 -0.134767 2 6 0 1.200032 0.746831 0.133801 3 6 0 -0.116729 1.408651 -0.038741 4 6 0 -1.271769 0.723697 -0.056153 5 6 0 -1.273152 -0.721440 0.055112 6 6 0 -0.119403 -1.408226 0.040510 7 1 0 1.534712 -0.939987 -1.192369 8 1 0 1.955226 1.236647 -0.538206 9 1 0 -0.093546 2.505922 -0.116146 10 1 0 -2.245789 1.226074 -0.149926 11 1 0 -2.248156 -1.221789 0.149156 12 1 0 -0.098099 -2.505410 0.120282 13 1 0 1.538281 0.937213 1.191405 14 1 0 1.952900 -1.240792 0.537235 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1477576 5.0356617 2.6542158 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7225175907 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.277205852705E-01 A.U. after 11 cycles Convg = 0.3515D-08 -V/T = 1.0014 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 -0.000555620 0.000276096 0.000258235 2 6 0.000525262 0.000250072 0.000370002 3 6 -0.000462727 -0.000104770 0.000029305 4 6 0.000271242 -0.000123375 0.000153879 5 6 -0.000068860 0.000066372 -0.000006298 6 6 0.000259934 -0.000233716 -0.000392080 7 1 0.000132187 -0.000129119 -0.000049533 8 1 -0.000019498 0.000061845 -0.000120542 9 1 -0.000021134 0.000096211 0.000002937 10 1 -0.000040410 -0.000130170 -0.000294121 11 1 0.000032877 -0.000142270 0.000259696 12 1 0.000034275 0.000093384 0.000021758 13 1 -0.000222163 -0.000054560 -0.000189623 14 1 0.000134637 0.000074000 -0.000043613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555620 RMS 0.000214562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000365997 RMS 0.000109640 Search for a local minimum. Step number 16 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -2.70D-05 DEPred=-7.24D-06 R= 3.73D+00 SS= 1.41D+00 RLast= 2.92D-01 DXNew= 4.0363D+00 8.7659D-01 Trust test= 3.73D+00 RLast= 2.92D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00051 0.00798 0.02062 0.02170 0.02179 Eigenvalues --- 0.02352 0.02880 0.03482 0.04388 0.06005 Eigenvalues --- 0.06641 0.09800 0.10485 0.12092 0.14316 Eigenvalues --- 0.14848 0.16006 0.16044 0.16349 0.20417 Eigenvalues --- 0.21991 0.22268 0.26513 0.32184 0.33665 Eigenvalues --- 0.33726 0.33831 0.33920 0.34174 0.35460 Eigenvalues --- 0.40664 0.43007 0.46084 0.48900 0.51751 Eigenvalues --- 0.85189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.59599360D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28767 -0.83692 -1.30223 2.47358 -0.62209 Iteration 1 RMS(Cart)= 0.00705403 RMS(Int)= 0.00017872 Iteration 2 RMS(Cart)= 0.00003417 RMS(Int)= 0.00017632 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017632 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87221 0.00009 0.00109 0.00008 0.00137 2.87357 R2 2.80405 -0.00032 -0.00141 0.00032 -0.00099 2.80306 R3 2.12795 0.00006 0.00038 -0.00028 0.00010 2.12806 R4 2.12332 -0.00013 -0.00011 -0.00011 -0.00022 2.12310 R5 2.80396 -0.00032 -0.00124 0.00021 -0.00096 2.80300 R6 2.12275 0.00003 0.00061 -0.00018 0.00043 2.12318 R7 2.12893 -0.00019 -0.00043 -0.00066 -0.00109 2.12784 R8 2.53786 -0.00037 -0.00033 -0.00017 -0.00061 2.53725 R9 2.07916 -0.00002 0.00036 -0.00018 0.00018 2.07934 R10 2.73900 -0.00005 -0.00013 0.00008 -0.00024 2.73876 R11 2.07860 -0.00013 -0.00044 0.00007 -0.00036 2.07824 R12 2.53746 -0.00010 -0.00001 0.00000 -0.00009 2.53738 R13 2.07855 -0.00010 -0.00037 0.00007 -0.00030 2.07825 R14 2.07924 -0.00004 0.00040 -0.00027 0.00012 2.07936 A1 2.00120 -0.00004 0.00076 -0.00021 0.00121 2.00240 A2 1.90969 -0.00012 -0.00112 -0.00020 -0.00141 1.90828 A3 1.90104 -0.00007 -0.00039 -0.00027 -0.00096 1.90008 A4 1.87643 0.00012 0.00248 -0.00019 0.00210 1.87853 A5 1.86193 0.00002 -0.00042 0.00017 -0.00014 1.86179 A6 2.00153 -0.00005 0.00022 0.00015 0.00110 2.00263 A7 1.90094 -0.00002 -0.00072 0.00006 -0.00092 1.90003 A8 1.90978 -0.00013 -0.00119 -0.00022 -0.00153 1.90825 A9 1.90981 -0.00001 -0.00216 0.00010 -0.00229 1.90752 A10 1.87574 0.00017 0.00349 -0.00033 0.00294 1.87867 A11 1.86092 0.00005 0.00040 0.00024 0.00073 1.86165 A12 2.13798 0.00011 0.00154 -0.00028 0.00162 2.13961 A13 2.02007 0.00005 0.00018 0.00009 0.00010 2.02017 A14 2.12452 -0.00016 -0.00163 0.00021 -0.00160 2.12292 A15 2.10406 -0.00003 -0.00053 0.00015 -0.00028 2.10378 A16 2.12911 -0.00003 -0.00005 -0.00005 -0.00015 2.12896 A17 2.05001 0.00005 0.00059 -0.00010 0.00044 2.05045 A18 2.10401 -0.00004 -0.00047 0.00014 -0.00019 2.10383 A19 2.04988 0.00007 0.00071 -0.00012 0.00051 2.05039 A20 2.12930 -0.00002 -0.00024 -0.00001 -0.00033 2.12897 A21 2.13793 0.00003 0.00150 -0.00024 0.00169 2.13962 A22 2.02003 0.00008 0.00079 -0.00036 0.00022 2.02026 A23 2.12454 -0.00012 -0.00216 0.00062 -0.00174 2.12280 A24 3.90224 -0.00011 0.00037 -0.00048 0.00025 3.90248 A25 2.14458 0.00003 -0.00160 0.00059 -0.00101 2.14357 D1 -0.43030 -0.00002 0.01565 -0.00084 0.01476 -0.41554 D2 -2.57671 0.00005 0.01890 -0.00113 0.01769 -2.55902 D3 1.67844 0.00007 0.01947 -0.00133 0.01818 1.69662 D4 1.67904 0.00002 0.01858 -0.00137 0.01726 1.69630 D5 -0.46736 0.00009 0.02183 -0.00166 0.02019 -0.44717 D6 -2.49541 0.00011 0.02240 -0.00186 0.02068 -2.47472 D7 -2.57489 -0.00005 0.01725 -0.00143 0.01577 -2.55911 D8 1.56189 0.00001 0.02050 -0.00172 0.01870 1.58060 D9 -0.46615 0.00004 0.02108 -0.00192 0.01919 -0.44696 D10 0.31594 -0.00006 -0.01590 0.00114 -0.01463 0.30130 D11 -2.86478 0.00001 -0.01103 0.00178 -0.00918 -2.87396 D12 -1.81162 0.00003 -0.01686 0.00167 -0.01518 -1.82679 D13 1.29086 0.00010 -0.01199 0.00231 -0.00973 1.28113 D14 0.31139 0.00004 -0.01071 0.00028 -0.01034 0.30105 D15 -2.86715 0.00004 -0.00721 0.00092 -0.00625 -2.87340 D16 2.45302 -0.00004 -0.01320 0.00055 -0.01254 2.44049 D17 -0.72552 -0.00004 -0.00971 0.00119 -0.00844 -0.73396 D18 -1.81598 0.00011 -0.01199 0.00071 -0.01127 -1.82726 D19 1.28866 0.00011 -0.00849 0.00135 -0.00718 1.28148 D20 -0.03304 0.00002 0.00415 0.00005 0.00422 -0.02882 D21 3.10416 0.00008 0.00736 0.00197 0.00929 3.11345 D22 -3.13550 0.00002 0.00041 -0.00062 -0.00015 -3.13565 D23 0.00170 0.00008 0.00361 0.00130 0.00492 0.00661 D24 -0.11873 -0.00012 -0.00329 0.00027 -0.00309 -0.12181 D25 3.02434 -0.00014 -0.00372 -0.00153 -0.00529 3.01904 D26 3.02707 -0.00018 -0.00635 -0.00156 -0.00793 3.01913 D27 -0.11305 -0.00019 -0.00678 -0.00335 -0.01014 -0.12319 D28 -0.03782 0.00011 0.00964 -0.00092 0.00869 -0.02913 D29 -3.13798 0.00004 0.00442 -0.00157 0.00287 -3.13511 D30 3.10224 0.00013 0.01009 0.00096 0.01099 3.11323 D31 0.00207 0.00005 0.00487 0.00031 0.00518 0.00725 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.023615 0.001800 NO RMS Displacement 0.007054 0.001200 NO Predicted change in Energy=-1.866606D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189320 -0.010587 -0.008507 2 6 0 1.306544 0.027657 0.262129 3 6 0 1.915622 1.378345 0.192876 4 6 0 1.186544 2.504294 0.251185 5 6 0 -0.257948 2.441896 0.351142 6 6 0 -0.898966 1.266685 0.246842 7 1 0 -0.366472 -0.289937 -1.084948 8 1 0 1.825182 -0.651280 -0.467527 9 1 0 3.013384 1.404619 0.122349 10 1 0 1.650878 3.500878 0.225054 11 1 0 -0.796587 3.386694 0.514548 12 1 0 -1.995203 1.199403 0.313975 13 1 0 1.510263 -0.386260 1.289289 14 1 0 -0.650757 -0.822976 0.615470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520630 0.000000 3 C 2.529914 1.483283 0.000000 4 C 2.878380 2.479567 1.342653 0.000000 5 C 2.479663 2.878213 2.424994 1.449291 0.000000 6 C 1.483315 2.529762 2.817318 2.425087 1.342722 7 H 1.126120 2.171282 3.102249 3.464801 3.088211 8 H 2.163194 1.123539 2.136279 3.298796 3.818035 9 H 3.503890 2.197468 1.100339 2.136171 3.439463 10 H 3.971305 3.490445 2.139222 1.099758 2.186540 11 H 3.490541 3.971146 3.390135 2.186503 1.099762 12 H 2.197563 3.503885 3.916789 3.439506 2.136171 13 H 2.171172 1.126004 2.116664 3.088326 3.464846 14 H 1.123498 2.163204 3.407448 3.818260 3.299024 6 7 8 9 10 6 C 0.000000 7 H 2.116669 0.000000 8 H 3.407330 2.305456 0.000000 9 H 3.916759 3.968944 2.446732 0.000000 10 H 3.390250 4.489553 4.213130 2.502253 0.000000 11 H 2.139295 4.032493 4.913591 4.312577 2.467171 12 H 1.100350 2.613022 4.316378 5.016451 4.312610 13 H 3.102145 3.027939 1.804387 2.613115 4.032644 14 H 2.136394 1.804541 2.707884 4.316396 4.913824 11 12 13 14 11 H 0.000000 12 H 2.502229 0.000000 13 H 4.489651 3.969113 0.000000 14 H 4.213404 2.447132 2.305376 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.200395 -0.747986 -0.130473 2 6 0 1.198934 0.750086 0.130473 3 6 0 -0.119866 1.408072 -0.036712 4 6 0 -1.273511 0.721428 -0.055118 5 6 0 -1.272195 -0.723666 0.055089 6 6 0 -0.117263 -1.408284 0.036880 7 1 0 1.548173 -0.942675 -1.183702 8 1 0 1.946498 1.238334 -0.551512 9 1 0 -0.100171 2.505548 -0.113547 10 1 0 -2.247771 1.222008 -0.153633 11 1 0 -2.245581 -1.225967 0.153526 12 1 0 -0.095785 -2.505773 0.113223 13 1 0 1.546681 0.945421 1.183470 14 1 0 1.948991 -1.234791 0.551343 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1483414 5.0342835 2.6528646 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7186038087 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.277132971631E-01 A.U. after 10 cycles Convg = 0.3597D-08 -V/T = 1.0014 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 0.000000406 0.000152584 -0.000082485 2 6 -0.000001622 0.000068263 0.000038959 3 6 -0.000010040 -0.000117718 -0.000077128 4 6 -0.000006716 0.000049054 -0.000020509 5 6 -0.000039353 -0.000024850 0.000043888 6 6 0.000046124 -0.000051169 0.000004839 7 1 0.000008477 -0.000019649 0.000011592 8 1 -0.000013112 -0.000001759 0.000007596 9 1 0.000007086 -0.000011002 0.000028219 10 1 -0.000000577 0.000011838 -0.000029502 11 1 -0.000005405 0.000000299 0.000027851 12 1 0.000006165 -0.000019172 -0.000003689 13 1 0.000005210 -0.000031349 0.000056462 14 1 0.000003356 -0.000005370 -0.000006093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152584 RMS 0.000042597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000092808 RMS 0.000025125 Search for a local minimum. Step number 17 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -7.29D-06 DEPred=-1.87D-05 R= 3.90D-01 Trust test= 3.90D-01 RLast= 6.89D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00053 0.00827 0.01205 0.02143 0.02179 Eigenvalues --- 0.02205 0.02439 0.03264 0.04467 0.05441 Eigenvalues --- 0.06571 0.09716 0.10490 0.10894 0.13227 Eigenvalues --- 0.14790 0.15967 0.16038 0.16141 0.20583 Eigenvalues --- 0.21631 0.22059 0.26508 0.32191 0.33654 Eigenvalues --- 0.33727 0.33825 0.33904 0.34064 0.34935 Eigenvalues --- 0.41016 0.43002 0.45359 0.47432 0.49805 Eigenvalues --- 0.78934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.18649254D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01511 0.39864 -0.89400 0.70994 -0.22969 Iteration 1 RMS(Cart)= 0.00950082 RMS(Int)= 0.00004399 Iteration 2 RMS(Cart)= 0.00005432 RMS(Int)= 0.00000887 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000887 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87357 -0.00004 -0.00007 -0.00007 -0.00015 2.87343 R2 2.80306 -0.00009 -0.00003 0.00002 -0.00001 2.80304 R3 2.12806 -0.00001 0.00015 -0.00017 -0.00001 2.12804 R4 2.12310 0.00000 -0.00026 0.00006 -0.00019 2.12291 R5 2.80300 -0.00007 0.00001 0.00001 0.00002 2.80302 R6 2.12318 -0.00001 -0.00013 -0.00009 -0.00022 2.12296 R7 2.12784 0.00006 -0.00002 0.00019 0.00016 2.12800 R8 2.53725 0.00007 0.00030 -0.00013 0.00017 2.53742 R9 2.07934 0.00000 -0.00005 -0.00005 -0.00011 2.07923 R10 2.73876 0.00003 0.00032 0.00000 0.00031 2.73908 R11 2.07824 0.00001 -0.00011 0.00007 -0.00004 2.07820 R12 2.53738 -0.00003 0.00010 0.00005 0.00015 2.53753 R13 2.07825 0.00001 -0.00012 0.00009 -0.00004 2.07821 R14 2.07936 -0.00001 -0.00010 -0.00002 -0.00011 2.07925 A1 2.00240 0.00003 -0.00184 -0.00012 -0.00199 2.00042 A2 1.90828 -0.00001 0.00015 0.00006 0.00021 1.90849 A3 1.90008 -0.00002 0.00032 -0.00034 -0.00001 1.90007 A4 1.87853 0.00002 0.00035 0.00020 0.00055 1.87908 A5 1.86179 0.00000 0.00062 -0.00031 0.00030 1.86209 A6 2.00263 -0.00001 -0.00218 0.00002 -0.00219 2.00043 A7 1.90003 -0.00001 0.00005 -0.00004 0.00001 1.90004 A8 1.90825 0.00000 0.00007 0.00018 0.00025 1.90850 A9 1.90752 0.00000 0.00120 -0.00009 0.00112 1.90863 A10 1.87867 0.00003 0.00054 0.00000 0.00055 1.87922 A11 1.86165 0.00000 0.00052 -0.00007 0.00044 1.86209 A12 2.13961 0.00000 -0.00114 -0.00009 -0.00125 2.13835 A13 2.02017 -0.00001 0.00087 -0.00003 0.00086 2.02103 A14 2.12292 0.00001 0.00023 0.00011 0.00036 2.12328 A15 2.10378 -0.00002 -0.00035 0.00001 -0.00036 2.10341 A16 2.12896 0.00001 0.00020 0.00002 0.00023 2.12919 A17 2.05045 0.00001 0.00015 -0.00003 0.00013 2.05058 A18 2.10383 -0.00002 -0.00038 0.00000 -0.00040 2.10342 A19 2.05039 0.00002 0.00024 -0.00006 0.00018 2.05057 A20 2.12897 0.00001 0.00015 0.00006 0.00022 2.12919 A21 2.13962 0.00001 -0.00118 -0.00009 -0.00129 2.13833 A22 2.02026 -0.00002 0.00107 -0.00024 0.00085 2.02110 A23 2.12280 0.00002 0.00008 0.00032 0.00042 2.12322 A24 3.90248 0.00001 -0.00152 -0.00046 -0.00200 3.90049 A25 2.14357 -0.00002 -0.00030 0.00032 0.00002 2.14360 D1 -0.41554 -0.00005 -0.01920 -0.00072 -0.01991 -0.43545 D2 -2.55902 -0.00003 -0.01926 -0.00058 -0.01984 -2.57886 D3 1.69662 -0.00002 -0.01995 -0.00057 -0.02052 1.67610 D4 1.69630 -0.00001 -0.01990 -0.00050 -0.02040 1.67590 D5 -0.44717 0.00001 -0.01996 -0.00037 -0.02033 -0.46751 D6 -2.47472 0.00002 -0.02065 -0.00035 -0.02101 -2.49573 D7 -2.55911 -0.00003 -0.01890 -0.00104 -0.01993 -2.57905 D8 1.58060 -0.00001 -0.01896 -0.00090 -0.01987 1.56073 D9 -0.44696 0.00000 -0.01965 -0.00089 -0.02054 -0.46749 D10 0.30130 0.00002 0.01306 0.00060 0.01365 0.31496 D11 -2.87396 0.00003 0.01264 0.00024 0.01288 -2.86107 D12 -1.82679 0.00000 0.01382 0.00046 0.01429 -1.81251 D13 1.28113 0.00000 0.01340 0.00011 0.01352 1.29465 D14 0.30105 0.00002 0.01395 0.00019 0.01414 0.31519 D15 -2.87340 0.00001 0.01277 0.00008 0.01284 -2.86056 D16 2.44049 0.00000 0.01339 0.00008 0.01346 2.45395 D17 -0.73396 -0.00001 0.01221 -0.00003 0.01217 -0.72179 D18 -1.82726 0.00001 0.01490 -0.00005 0.01486 -1.81240 D19 1.28148 0.00000 0.01372 -0.00016 0.01356 1.29504 D20 -0.02882 0.00001 -0.00083 0.00051 -0.00032 -0.02914 D21 3.11345 0.00000 -0.00058 0.00049 -0.00009 3.11336 D22 -3.13565 0.00003 0.00041 0.00063 0.00104 -3.13461 D23 0.00661 0.00002 0.00066 0.00062 0.00127 0.00789 D24 -0.12181 -0.00004 -0.00697 -0.00064 -0.00761 -0.12943 D25 3.01904 -0.00002 -0.00708 -0.00040 -0.00748 3.01156 D26 3.01913 -0.00003 -0.00720 -0.00063 -0.00783 3.01130 D27 -0.12319 -0.00001 -0.00731 -0.00039 -0.00771 -0.13090 D28 -0.02913 0.00002 0.00017 0.00005 0.00022 -0.02891 D29 -3.13511 0.00002 0.00059 0.00044 0.00103 -3.13408 D30 3.11323 0.00001 0.00029 -0.00020 0.00009 3.11332 D31 0.00725 0.00001 0.00071 0.00019 0.00089 0.00815 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.031186 0.001800 NO RMS Displacement 0.009508 0.001200 NO Predicted change in Energy=-2.319259D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188328 -0.009559 -0.013674 2 6 0 1.305561 0.027787 0.267370 3 6 0 1.915469 1.377606 0.188856 4 6 0 1.186340 2.503643 0.246959 5 6 0 -0.257684 2.440685 0.355392 6 6 0 -0.898764 1.265470 0.250485 7 1 0 -0.358116 -0.277824 -1.094107 8 1 0 1.827776 -0.659190 -0.451954 9 1 0 3.012825 1.403521 0.112949 10 1 0 1.649955 3.500339 0.214126 11 1 0 -0.795599 3.384699 0.525443 12 1 0 -1.994536 1.197037 0.322890 13 1 0 1.501112 -0.376135 1.300176 14 1 0 -0.652847 -0.828650 0.598967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520553 0.000000 3 C 2.528084 1.483295 0.000000 4 C 2.876426 2.478808 1.342745 0.000000 5 C 2.478854 2.876379 2.424967 1.449457 0.000000 6 C 1.483307 2.528080 2.817141 2.425024 1.342803 7 H 1.126112 2.171367 3.091218 3.452587 3.082438 8 H 2.163050 1.123421 2.137023 3.302034 3.822326 9 H 3.501458 2.198008 1.100283 2.136416 3.439580 10 H 3.968698 3.489994 2.139423 1.099737 2.186757 11 H 3.490045 3.968669 3.389927 2.186755 1.099742 12 H 2.198076 3.501551 3.916466 3.439615 2.136439 13 H 2.171356 1.126091 2.117152 3.082445 3.452601 14 H 1.123396 2.163054 3.410573 3.822393 3.302126 6 7 8 9 10 6 C 0.000000 7 H 2.117070 0.000000 8 H 3.410537 2.309962 0.000000 9 H 3.916440 3.955647 2.445042 0.000000 10 H 3.389974 4.474185 4.216274 2.502858 0.000000 11 H 2.139480 4.028450 4.918378 4.312692 2.468000 12 H 1.100292 2.619344 4.319263 5.016011 4.312695 13 H 3.091298 3.032982 1.804658 2.619534 4.028487 14 H 2.137113 1.804654 2.699379 4.319254 4.918449 11 12 13 14 11 H 0.000000 12 H 2.502867 0.000000 13 H 4.474256 3.955946 0.000000 14 H 4.216408 2.445353 2.309979 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.198929 -0.747627 -0.136969 2 6 0 1.198634 0.748035 0.137034 3 6 0 -0.118133 1.408017 -0.038210 4 6 0 -1.272350 0.722194 -0.058048 5 6 0 -1.272108 -0.722599 0.058137 6 6 0 -0.117628 -1.408088 0.038156 7 1 0 1.536100 -0.932979 -1.195311 8 1 0 1.953989 1.240250 -0.533219 9 1 0 -0.096917 2.505163 -0.118475 10 1 0 -2.245911 1.222903 -0.162402 11 1 0 -2.245520 -1.223636 0.162362 12 1 0 -0.096154 -2.505274 0.117929 13 1 0 1.535829 0.933529 1.195323 14 1 0 1.954519 -1.239552 0.533189 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489940 5.0365499 2.6558084 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7335398181 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.277113025459E-01 A.U. after 10 cycles Convg = 0.2822D-08 -V/T = 1.0014 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 0.000016577 0.000004374 -0.000037029 2 6 -0.000017989 -0.000028547 0.000008257 3 6 0.000048270 -0.000001791 -0.000007213 4 6 -0.000015060 0.000029266 0.000010389 5 6 -0.000029261 -0.000024734 -0.000015005 6 6 -0.000010884 0.000057707 0.000008044 7 1 -0.000002198 -0.000006233 0.000015938 8 1 0.000000848 -0.000006604 0.000001888 9 1 0.000001612 -0.000010435 0.000008292 10 1 -0.000004471 0.000008132 -0.000004905 11 1 0.000004018 0.000000027 0.000008480 12 1 0.000010150 -0.000016529 0.000003268 13 1 0.000006328 0.000001738 -0.000007979 14 1 -0.000007940 -0.000006370 0.000007574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057707 RMS 0.000017616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000051032 RMS 0.000010175 Search for a local minimum. Step number 18 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 DE= -1.99D-06 DEPred=-2.32D-06 R= 8.60D-01 SS= 1.41D+00 RLast= 7.61D-02 DXNew= 4.0363D+00 2.2835D-01 Trust test= 8.60D-01 RLast= 7.61D-02 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00062 0.00820 0.01179 0.02131 0.02179 Eigenvalues --- 0.02205 0.02420 0.03276 0.04479 0.05386 Eigenvalues --- 0.06576 0.09723 0.10463 0.10895 0.13214 Eigenvalues --- 0.14729 0.15967 0.16039 0.16153 0.20530 Eigenvalues --- 0.21635 0.22056 0.26460 0.32302 0.33645 Eigenvalues --- 0.33727 0.33821 0.33910 0.34065 0.34875 Eigenvalues --- 0.41016 0.42987 0.45444 0.47596 0.49942 Eigenvalues --- 0.79966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.26221952D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99942 -0.04537 0.05041 -0.11734 0.11287 Iteration 1 RMS(Cart)= 0.00109538 RMS(Int)= 0.00001859 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00001858 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87343 0.00000 -0.00001 0.00002 0.00002 2.87345 R2 2.80304 0.00002 -0.00004 0.00005 0.00002 2.80306 R3 2.12804 -0.00001 0.00001 -0.00005 -0.00004 2.12801 R4 2.12291 0.00001 0.00004 0.00002 0.00006 2.12297 R5 2.80302 0.00003 -0.00004 0.00007 0.00004 2.80306 R6 2.12296 0.00000 0.00003 0.00001 0.00004 2.12300 R7 2.12800 -0.00001 0.00002 -0.00006 -0.00004 2.12796 R8 2.53742 0.00005 0.00003 0.00003 0.00005 2.53747 R9 2.07923 0.00000 0.00001 -0.00001 0.00001 2.07924 R10 2.73908 0.00002 -0.00001 0.00002 -0.00001 2.73907 R11 2.07820 0.00001 0.00001 0.00001 0.00001 2.07821 R12 2.53753 -0.00003 -0.00001 -0.00006 -0.00009 2.53744 R13 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R14 2.07925 -0.00001 0.00000 -0.00002 -0.00002 2.07923 A1 2.00042 0.00001 0.00022 -0.00002 0.00027 2.00069 A2 1.90849 0.00000 0.00000 0.00003 0.00002 1.90851 A3 1.90007 0.00000 0.00000 0.00001 -0.00003 1.90004 A4 1.87908 0.00000 0.00005 0.00003 0.00006 1.87914 A5 1.86209 0.00000 -0.00008 0.00001 -0.00006 1.86203 A6 2.00043 0.00000 0.00016 -0.00001 0.00024 2.00067 A7 1.90004 0.00000 -0.00002 0.00002 -0.00003 1.90001 A8 1.90850 0.00001 -0.00001 0.00002 -0.00001 1.90849 A9 1.90863 0.00000 -0.00013 0.00005 -0.00011 1.90852 A10 1.87922 0.00000 0.00004 -0.00006 -0.00004 1.87919 A11 1.86209 0.00000 -0.00006 -0.00002 -0.00007 1.86202 A12 2.13835 -0.00001 0.00011 -0.00004 0.00011 2.13847 A13 2.02103 0.00000 -0.00008 -0.00004 -0.00014 2.02089 A14 2.12328 0.00002 -0.00003 0.00007 0.00003 2.12331 A15 2.10341 0.00000 0.00003 0.00001 0.00006 2.10347 A16 2.12919 0.00001 -0.00002 0.00003 0.00001 2.12919 A17 2.05058 -0.00001 -0.00001 -0.00004 -0.00006 2.05052 A18 2.10342 0.00000 0.00002 0.00001 0.00005 2.10347 A19 2.05057 -0.00001 0.00001 -0.00004 -0.00004 2.05053 A20 2.12919 0.00000 -0.00002 0.00002 -0.00001 2.12918 A21 2.13833 0.00000 0.00010 0.00000 0.00014 2.13847 A22 2.02110 -0.00002 -0.00010 -0.00009 -0.00021 2.02090 A23 2.12322 0.00001 0.00001 0.00009 0.00008 2.12330 A24 3.90049 0.00001 0.00022 -0.00002 0.00024 3.90073 A25 2.14360 -0.00001 -0.00013 -0.00008 -0.00020 2.14339 D1 -0.43545 0.00000 0.00238 -0.00011 0.00227 -0.43318 D2 -2.57886 -0.00001 0.00246 -0.00018 0.00227 -2.57659 D3 1.67610 -0.00001 0.00254 -0.00017 0.00237 1.67848 D4 1.67590 0.00001 0.00261 -0.00006 0.00255 1.67845 D5 -0.46751 0.00000 0.00269 -0.00013 0.00255 -0.46495 D6 -2.49573 0.00000 0.00277 -0.00013 0.00266 -2.49307 D7 -2.57905 0.00000 0.00251 -0.00003 0.00247 -2.57658 D8 1.56073 0.00000 0.00258 -0.00010 0.00247 1.56320 D9 -0.46749 0.00000 0.00267 -0.00010 0.00258 -0.46492 D10 0.31496 0.00000 -0.00175 0.00018 -0.00156 0.31340 D11 -2.86107 0.00001 -0.00150 0.00027 -0.00122 -2.86229 D12 -1.81251 -0.00001 -0.00194 0.00014 -0.00181 -1.81432 D13 1.29465 0.00000 -0.00169 0.00023 -0.00147 1.29318 D14 0.31519 0.00000 -0.00173 0.00002 -0.00171 0.31348 D15 -2.86056 0.00000 -0.00170 0.00003 -0.00167 -2.86222 D16 2.45395 0.00000 -0.00175 0.00007 -0.00166 2.45229 D17 -0.72179 0.00000 -0.00172 0.00009 -0.00162 -0.72341 D18 -1.81240 0.00000 -0.00186 0.00004 -0.00183 -1.81423 D19 1.29504 -0.00001 -0.00183 0.00006 -0.00178 1.29326 D20 -0.02914 0.00000 0.00019 0.00002 0.00022 -0.02893 D21 3.11336 0.00000 0.00013 0.00012 0.00025 3.11361 D22 -3.13461 0.00000 0.00016 0.00001 0.00017 -3.13444 D23 0.00789 0.00000 0.00010 0.00011 0.00021 0.00810 D24 -0.12943 0.00000 0.00065 0.00005 0.00069 -0.12874 D25 3.01156 0.00000 0.00069 -0.00029 0.00040 3.01196 D26 3.01130 0.00000 0.00071 -0.00005 0.00065 3.01195 D27 -0.13090 -0.00001 0.00075 -0.00039 0.00037 -0.13053 D28 -0.02891 0.00000 0.00022 -0.00015 0.00007 -0.02884 D29 -3.13408 -0.00001 -0.00004 -0.00025 -0.00029 -3.13437 D30 3.11332 0.00001 0.00017 0.00020 0.00037 3.11368 D31 0.00815 0.00000 -0.00009 0.00010 0.00001 0.00816 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003656 0.001800 NO RMS Displacement 0.001095 0.001200 YES Predicted change in Energy=-3.491516D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188426 -0.009623 -0.013175 2 6 0 1.305683 0.027767 0.266750 3 6 0 1.915531 1.377701 0.189347 4 6 0 1.186355 2.503743 0.247361 5 6 0 -0.257735 2.440842 0.354862 6 6 0 -0.898793 1.265667 0.249968 7 1 0 -0.359071 -0.279344 -1.093090 8 1 0 1.827485 -0.658299 -0.453774 9 1 0 3.012951 1.403606 0.114301 10 1 0 1.649989 3.500456 0.215113 11 1 0 -0.795690 3.384907 0.524491 12 1 0 -1.994582 1.197203 0.321934 13 1 0 1.502131 -0.377359 1.298889 14 1 0 -0.652665 -0.827838 0.600902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520565 0.000000 3 C 2.528304 1.483317 0.000000 4 C 2.876615 2.478926 1.342771 0.000000 5 C 2.478918 2.876624 2.425025 1.449451 0.000000 6 C 1.483318 2.528319 2.817206 2.425012 1.342757 7 H 1.126093 2.171379 3.092613 3.454088 3.083219 8 H 2.163054 1.123441 2.136973 3.301688 3.821872 9 H 3.501754 2.197939 1.100287 2.136459 3.439638 10 H 3.968948 3.490098 2.139455 1.099743 2.186715 11 H 3.490084 3.968953 3.389973 2.186722 1.099740 12 H 2.197937 3.501768 3.916522 3.439618 2.136436 13 H 2.171342 1.126068 2.117125 3.083208 3.454065 14 H 1.123425 2.163064 3.410193 3.821834 3.301632 6 7 8 9 10 6 C 0.000000 7 H 2.117112 0.000000 8 H 3.410204 2.309406 0.000000 9 H 3.916526 3.957352 2.445299 0.000000 10 H 3.389955 4.476003 4.215941 2.502920 0.000000 11 H 2.139432 4.029135 4.917881 4.312720 2.467876 12 H 1.100282 2.618660 4.318890 5.016084 4.312689 13 H 3.092605 3.032366 1.804608 2.618713 4.029129 14 H 2.136936 1.804620 2.700413 4.318896 4.917843 11 12 13 14 11 H 0.000000 12 H 2.502882 0.000000 13 H 4.475971 3.957359 0.000000 14 H 4.215864 2.445272 2.309386 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.198791 -0.748101 -0.136269 2 6 0 1.198967 0.747837 0.136289 3 6 0 -0.117808 1.408106 -0.038000 4 6 0 -1.272222 0.722562 -0.057776 5 6 0 -1.272384 -0.722275 0.057790 6 6 0 -0.118140 -1.408075 0.037968 7 1 0 1.537290 -0.934689 -1.193949 8 1 0 1.953621 1.239305 -0.535332 9 1 0 -0.096327 2.505297 -0.117644 10 1 0 -2.245697 1.223548 -0.161656 11 1 0 -2.245962 -1.223052 0.161700 12 1 0 -0.096919 -2.505270 0.117544 13 1 0 1.537495 0.934312 1.193954 14 1 0 1.953276 -1.239775 0.535365 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1488198 5.0362743 2.6554435 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7314906102 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.277113000413E-01 A.U. after 8 cycles Convg = 0.9152D-08 -V/T = 1.0014 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 0.000008414 0.000008786 -0.000019033 2 6 -0.000016496 0.000002253 -0.000001603 3 6 0.000000030 0.000008364 -0.000004162 4 6 0.000009754 -0.000005802 -0.000004794 5 6 0.000001215 0.000006859 0.000005675 6 6 -0.000004476 -0.000006967 0.000006265 7 1 -0.000000487 -0.000000910 0.000007303 8 1 0.000000410 -0.000000557 0.000003936 9 1 -0.000001077 -0.000003631 0.000002371 10 1 -0.000000092 0.000002379 -0.000000520 11 1 0.000000608 0.000005493 -0.000000194 12 1 -0.000003227 -0.000005072 -0.000001742 13 1 0.000006425 -0.000002047 0.000006252 14 1 -0.000001002 -0.000009148 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019033 RMS 0.000006081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015453 RMS 0.000003504 Search for a local minimum. Step number 19 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 DE= -2.50D-09 DEPred=-3.49D-09 R= 7.17D-01 Trust test= 7.17D-01 RLast= 9.15D-03 DXMaxT set to 2.40D+00 ITU= 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00064 0.00808 0.01163 0.02109 0.02176 Eigenvalues --- 0.02211 0.02544 0.03310 0.04464 0.05360 Eigenvalues --- 0.06571 0.09671 0.10521 0.10852 0.12941 Eigenvalues --- 0.14077 0.15974 0.16033 0.16111 0.20530 Eigenvalues --- 0.21605 0.22073 0.26485 0.32525 0.33591 Eigenvalues --- 0.33720 0.33812 0.33903 0.34174 0.34645 Eigenvalues --- 0.41190 0.43638 0.45536 0.47140 0.51787 Eigenvalues --- 0.80349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.05408948D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90776 0.20819 -0.13129 -0.00084 0.01618 Iteration 1 RMS(Cart)= 0.00075078 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87345 -0.00001 -0.00003 0.00000 -0.00003 2.87342 R2 2.80306 0.00000 0.00001 0.00002 0.00003 2.80309 R3 2.12801 -0.00001 -0.00001 -0.00002 -0.00002 2.12799 R4 2.12297 0.00001 -0.00001 0.00002 0.00001 2.12297 R5 2.80306 0.00000 0.00001 0.00002 0.00003 2.80309 R6 2.12300 0.00000 -0.00002 0.00000 -0.00002 2.12297 R7 2.12796 0.00001 0.00004 -0.00002 0.00001 2.12797 R8 2.53747 -0.00001 0.00002 -0.00002 0.00000 2.53746 R9 2.07924 0.00000 -0.00001 0.00000 -0.00002 2.07923 R10 2.73907 0.00001 0.00002 0.00001 0.00003 2.73910 R11 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R12 2.53744 0.00002 0.00002 0.00001 0.00003 2.53748 R13 2.07821 0.00000 0.00000 0.00000 0.00001 2.07821 R14 2.07923 0.00000 -0.00001 0.00001 0.00000 2.07923 A1 2.00069 0.00000 -0.00016 -0.00002 -0.00017 2.00051 A2 1.90851 0.00000 0.00003 0.00000 0.00003 1.90855 A3 1.90004 0.00000 0.00000 0.00000 -0.00001 1.90003 A4 1.87914 0.00000 0.00003 0.00000 0.00003 1.87917 A5 1.86203 0.00000 0.00000 -0.00001 -0.00001 1.86202 A6 2.00067 0.00000 -0.00017 0.00001 -0.00015 2.00052 A7 1.90001 0.00000 0.00001 0.00001 0.00001 1.90003 A8 1.90849 0.00000 0.00004 0.00002 0.00006 1.90855 A9 1.90852 0.00000 0.00010 0.00000 0.00010 1.90862 A10 1.87919 0.00000 0.00002 -0.00002 -0.00001 1.87918 A11 1.86202 0.00000 0.00002 -0.00002 0.00000 1.86202 A12 2.13847 0.00000 -0.00011 0.00000 -0.00011 2.13836 A13 2.02089 0.00000 0.00006 -0.00002 0.00004 2.02094 A14 2.12331 0.00000 0.00004 0.00002 0.00006 2.12337 A15 2.10347 0.00000 -0.00002 0.00000 -0.00002 2.10345 A16 2.12919 0.00000 0.00002 0.00001 0.00003 2.12922 A17 2.05052 0.00000 0.00001 -0.00001 0.00000 2.05051 A18 2.10347 0.00000 -0.00003 0.00000 -0.00002 2.10345 A19 2.05053 0.00000 0.00001 -0.00002 -0.00002 2.05051 A20 2.12918 0.00000 0.00002 0.00002 0.00004 2.12922 A21 2.13847 0.00000 -0.00012 0.00000 -0.00012 2.13835 A22 2.02090 0.00000 0.00005 -0.00002 0.00003 2.02093 A23 2.12330 0.00001 0.00006 0.00002 0.00008 2.12338 A24 3.90073 0.00000 -0.00016 -0.00003 -0.00018 3.90055 A25 2.14339 0.00000 0.00003 0.00002 0.00005 2.14344 D1 -0.43318 0.00000 -0.00154 -0.00004 -0.00158 -0.43477 D2 -2.57659 0.00000 -0.00155 -0.00006 -0.00161 -2.57820 D3 1.67848 0.00000 -0.00160 -0.00005 -0.00165 1.67682 D4 1.67845 0.00000 -0.00159 -0.00005 -0.00164 1.67681 D5 -0.46495 0.00000 -0.00160 -0.00007 -0.00167 -0.46662 D6 -2.49307 0.00000 -0.00165 -0.00006 -0.00171 -2.49478 D7 -2.57658 0.00000 -0.00157 -0.00007 -0.00163 -2.57821 D8 1.56320 0.00000 -0.00158 -0.00008 -0.00166 1.56154 D9 -0.46492 0.00000 -0.00163 -0.00007 -0.00170 -0.46662 D10 0.31340 0.00000 0.00110 0.00007 0.00117 0.31456 D11 -2.86229 0.00000 0.00098 0.00006 0.00103 -2.86126 D12 -1.81432 0.00000 0.00114 0.00008 0.00121 -1.81310 D13 1.29318 0.00000 0.00102 0.00007 0.00108 1.29426 D14 0.31348 0.00000 0.00108 0.00001 0.00108 0.31456 D15 -2.86222 0.00000 0.00093 0.00004 0.00097 -2.86125 D16 2.45229 0.00000 0.00104 0.00002 0.00107 2.45335 D17 -0.72341 0.00000 0.00089 0.00006 0.00095 -0.72246 D18 -1.81423 0.00000 0.00112 -0.00001 0.00112 -1.81311 D19 1.29326 0.00000 0.00097 0.00003 0.00100 1.29426 D20 -0.02893 0.00000 -0.00004 0.00002 -0.00002 -0.02894 D21 3.11361 0.00000 -0.00009 0.00005 -0.00003 3.11358 D22 -3.13444 0.00000 0.00012 -0.00002 0.00010 -3.13434 D23 0.00810 0.00000 0.00007 0.00001 0.00009 0.00818 D24 -0.12874 0.00000 -0.00053 0.00000 -0.00052 -0.12926 D25 3.01196 0.00000 -0.00046 -0.00007 -0.00052 3.01144 D26 3.01195 0.00000 -0.00048 -0.00003 -0.00051 3.01144 D27 -0.13053 0.00000 -0.00041 -0.00010 -0.00051 -0.13104 D28 -0.02884 0.00000 -0.00006 -0.00005 -0.00011 -0.02895 D29 -3.13437 0.00000 0.00007 -0.00004 0.00003 -3.13433 D30 3.11368 0.00000 -0.00013 0.00002 -0.00011 3.11357 D31 0.00816 0.00000 0.00000 0.00003 0.00003 0.00819 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002552 0.001800 NO RMS Displacement 0.000751 0.001200 YES Predicted change in Energy=-1.654639D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188357 -0.009547 -0.013583 2 6 0 1.305586 0.027784 0.267151 3 6 0 1.915522 1.377653 0.189036 4 6 0 1.186346 2.503693 0.247023 5 6 0 -0.257712 2.440756 0.355168 6 6 0 -0.898790 1.265569 0.250303 7 1 0 -0.358442 -0.278344 -1.093804 8 1 0 1.827675 -0.658921 -0.452539 9 1 0 3.012908 1.403490 0.113603 10 1 0 1.649918 3.500420 0.214289 11 1 0 -0.795584 3.384791 0.525248 12 1 0 -1.994540 1.196970 0.322706 13 1 0 1.501441 -0.376534 1.299726 14 1 0 -0.652808 -0.828352 0.599552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520549 0.000000 3 C 2.528177 1.483330 0.000000 4 C 2.876473 2.478861 1.342768 0.000000 5 C 2.478865 2.876471 2.425022 1.449469 0.000000 6 C 1.483331 2.528176 2.817209 2.425027 1.342774 7 H 1.126081 2.171383 3.091749 3.453102 3.082722 8 H 2.163042 1.123429 2.137046 3.301941 3.822202 9 H 3.501562 2.197974 1.100279 2.136487 3.439655 10 H 3.968759 3.490066 2.139468 1.099743 2.186730 11 H 3.490071 3.968757 3.389947 2.186731 1.099744 12 H 2.197969 3.501559 3.916515 3.439664 2.136499 13 H 2.171377 1.126075 2.117136 3.082722 3.453105 14 H 1.123428 2.163046 3.410468 3.822210 3.301953 6 7 8 9 10 6 C 0.000000 7 H 2.117136 0.000000 8 H 3.410463 2.309798 0.000000 9 H 3.916515 3.956310 2.445164 0.000000 10 H 3.389951 4.474782 4.216204 2.502997 0.000000 11 H 2.139474 4.028769 4.918248 4.312727 2.467903 12 H 1.100279 2.619135 4.319104 5.016064 4.312738 13 H 3.091747 3.032787 1.804606 2.619142 4.028770 14 H 2.137051 1.804609 2.699703 4.319112 4.918256 11 12 13 14 11 H 0.000000 12 H 2.503014 0.000000 13 H 4.474786 3.956307 0.000000 14 H 4.216217 2.445162 2.309799 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.198845 -0.747816 -0.136788 2 6 0 1.198776 0.747920 0.136789 3 6 0 -0.117986 1.408083 -0.038110 4 6 0 -1.272286 0.722355 -0.058006 5 6 0 -1.272225 -0.722464 0.058005 6 6 0 -0.117860 -1.408095 0.038113 7 1 0 1.536494 -0.933608 -1.194868 8 1 0 1.953939 1.239871 -0.533888 9 1 0 -0.096589 2.505250 -0.117983 10 1 0 -2.245825 1.223135 -0.162301 11 1 0 -2.245720 -1.223328 0.162298 12 1 0 -0.096357 -2.505261 0.117982 13 1 0 1.536418 0.933742 1.194859 14 1 0 1.954058 -1.239700 0.533878 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1488486 5.0364316 2.6556627 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7324985716 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.277112818668E-01 A.U. after 8 cycles Convg = 0.5977D-08 -V/T = 1.0014 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 0.000004399 0.000001813 -0.000002731 2 6 -0.000005046 -0.000000041 -0.000001140 3 6 0.000002610 -0.000001328 -0.000001111 4 6 -0.000000591 0.000002530 -0.000001704 5 6 -0.000004999 -0.000004644 0.000001775 6 6 0.000001708 0.000003927 0.000001039 7 1 -0.000000765 -0.000000512 0.000000759 8 1 0.000001201 -0.000000284 0.000000287 9 1 0.000000470 -0.000001246 0.000000346 10 1 -0.000000427 0.000000876 0.000000287 11 1 0.000000450 0.000000265 -0.000000304 12 1 0.000000331 0.000000153 -0.000000148 13 1 0.000001724 -0.000001358 0.000002657 14 1 -0.000001064 -0.000000153 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005046 RMS 0.000001982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000004972 RMS 0.000001067 Search for a local minimum. Step number 20 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.82D-08 DEPred=-1.65D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 6.11D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00065 0.00806 0.01147 0.02089 0.02181 Eigenvalues --- 0.02213 0.02690 0.03296 0.04344 0.05266 Eigenvalues --- 0.06567 0.09232 0.10397 0.10830 0.12363 Eigenvalues --- 0.13867 0.15974 0.16021 0.16101 0.20575 Eigenvalues --- 0.21537 0.22085 0.26506 0.32432 0.33566 Eigenvalues --- 0.33709 0.33782 0.33902 0.34307 0.34513 Eigenvalues --- 0.41081 0.43601 0.45493 0.46725 0.53217 Eigenvalues --- 0.80830 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.53947626D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.95028 0.09593 -0.02677 -0.02263 0.00318 Iteration 1 RMS(Cart)= 0.00011275 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87342 0.00000 0.00000 0.00000 -0.00001 2.87341 R2 2.80309 0.00000 0.00000 0.00000 0.00001 2.80309 R3 2.12799 0.00000 0.00000 0.00000 0.00000 2.12798 R4 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 R5 2.80309 0.00000 0.00000 0.00000 0.00001 2.80309 R6 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 R7 2.12797 0.00000 0.00000 0.00001 0.00001 2.12798 R8 2.53746 0.00000 0.00001 0.00000 0.00001 2.53747 R9 2.07923 0.00000 0.00000 0.00000 0.00000 2.07922 R10 2.73910 0.00000 0.00000 0.00000 0.00001 2.73911 R11 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R12 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R13 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R14 2.07923 0.00000 0.00000 0.00000 0.00000 2.07922 A1 2.00051 0.00000 -0.00002 0.00000 -0.00002 2.00049 A2 1.90855 0.00000 0.00001 0.00000 0.00001 1.90856 A3 1.90003 0.00000 0.00000 0.00000 0.00000 1.90003 A4 1.87917 0.00000 0.00001 0.00000 0.00001 1.87918 A5 1.86202 0.00000 0.00000 -0.00001 0.00000 1.86202 A6 2.00052 0.00000 -0.00003 0.00000 -0.00003 2.00049 A7 1.90003 0.00000 0.00000 0.00001 0.00001 1.90003 A8 1.90855 0.00000 0.00001 0.00001 0.00001 1.90856 A9 1.90862 0.00000 0.00002 -0.00001 0.00001 1.90863 A10 1.87918 0.00000 0.00000 0.00000 0.00000 1.87918 A11 1.86202 0.00000 0.00000 -0.00001 0.00000 1.86202 A12 2.13836 0.00000 -0.00002 0.00000 -0.00002 2.13834 A13 2.02094 0.00000 0.00001 -0.00001 0.00000 2.02094 A14 2.12337 0.00000 0.00001 0.00001 0.00002 2.12339 A15 2.10345 0.00000 0.00000 0.00000 0.00000 2.10345 A16 2.12922 0.00000 0.00000 0.00000 0.00001 2.12923 A17 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A18 2.10345 0.00000 0.00000 0.00000 0.00000 2.10344 A19 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A20 2.12922 0.00000 0.00000 0.00000 0.00001 2.12923 A21 2.13835 0.00000 -0.00002 0.00000 -0.00002 2.13834 A22 2.02093 0.00000 0.00000 0.00000 0.00001 2.02094 A23 2.12338 0.00000 0.00001 0.00000 0.00001 2.12339 A24 3.90055 0.00000 -0.00002 0.00000 -0.00002 3.90053 A25 2.14344 0.00000 -0.00001 0.00000 -0.00001 2.14343 D1 -0.43477 0.00000 -0.00025 0.00001 -0.00024 -0.43501 D2 -2.57820 0.00000 -0.00026 0.00001 -0.00025 -2.57845 D3 1.67682 0.00000 -0.00026 0.00001 -0.00025 1.67657 D4 1.67681 0.00000 -0.00025 0.00001 -0.00024 1.67657 D5 -0.46662 0.00000 -0.00026 0.00002 -0.00024 -0.46686 D6 -2.49478 0.00000 -0.00027 0.00002 -0.00025 -2.49503 D7 -2.57821 0.00000 -0.00024 0.00001 -0.00023 -2.57844 D8 1.56154 0.00000 -0.00025 0.00001 -0.00024 1.56131 D9 -0.46662 0.00000 -0.00026 0.00001 -0.00024 -0.46686 D10 0.31456 0.00000 0.00018 -0.00002 0.00017 0.31473 D11 -2.86126 0.00000 0.00017 -0.00002 0.00016 -2.86110 D12 -1.81310 0.00000 0.00018 -0.00002 0.00016 -1.81294 D13 1.29426 0.00000 0.00017 -0.00002 0.00015 1.29441 D14 0.31456 0.00000 0.00017 0.00000 0.00017 0.31473 D15 -2.86125 0.00000 0.00014 0.00001 0.00015 -2.86110 D16 2.45335 0.00000 0.00017 0.00000 0.00017 2.45352 D17 -0.72246 0.00000 0.00014 0.00001 0.00015 -0.72231 D18 -1.81311 0.00000 0.00018 -0.00001 0.00017 -1.81294 D19 1.29426 0.00000 0.00015 0.00000 0.00015 1.29441 D20 -0.02894 0.00000 -0.00001 0.00001 0.00000 -0.02894 D21 3.11358 0.00000 -0.00002 0.00000 -0.00001 3.11356 D22 -3.13434 0.00000 0.00002 0.00000 0.00002 -3.13431 D23 0.00818 0.00000 0.00001 -0.00001 0.00001 0.00819 D24 -0.12926 0.00000 -0.00008 -0.00002 -0.00010 -0.12936 D25 3.01144 0.00000 -0.00008 0.00001 -0.00008 3.01136 D26 3.01144 0.00000 -0.00007 -0.00001 -0.00008 3.01136 D27 -0.13104 0.00000 -0.00008 0.00001 -0.00006 -0.13110 D28 -0.02895 0.00000 -0.00001 0.00002 0.00001 -0.02894 D29 -3.13433 0.00000 0.00000 0.00002 0.00002 -3.13432 D30 3.11357 0.00000 -0.00001 0.00000 -0.00001 3.11356 D31 0.00819 0.00000 0.00000 0.00000 0.00000 0.00819 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000375 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-4.181658D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5205 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4833 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1261 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1234 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4833 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1234 -DE/DX = 0.0 ! ! R7 R(2,13) 1.1261 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3428 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1003 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4495 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0997 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3428 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0997 -DE/DX = 0.0 ! ! R14 R(6,12) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.621 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.3517 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.8638 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.6685 -DE/DX = 0.0 ! ! A5 A(7,1,14) 106.6859 -DE/DX = 0.0 ! ! A6 A(1,2,3) 114.6212 -DE/DX = 0.0 ! ! A7 A(1,2,8) 108.8635 -DE/DX = 0.0 ! ! A8 A(1,2,13) 109.3517 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.3557 -DE/DX = 0.0 ! ! A10 A(3,2,13) 107.669 -DE/DX = 0.0 ! ! A11 A(8,2,13) 106.686 -DE/DX = 0.0 ! ! A12 A(2,3,4) 122.5188 -DE/DX = 0.0 ! ! A13 A(2,3,9) 115.7911 -DE/DX = 0.0 ! ! A14 A(4,3,9) 121.6601 -DE/DX = 0.0 ! ! A15 A(3,4,5) 120.5188 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.9954 -DE/DX = 0.0 ! ! A17 A(5,4,10) 117.4857 -DE/DX = 0.0 ! ! A18 A(4,5,6) 120.5188 -DE/DX = 0.0 ! ! A19 A(4,5,11) 117.4858 -DE/DX = 0.0 ! ! A20 A(6,5,11) 121.9954 -DE/DX = 0.0 ! ! A21 A(1,6,5) 122.5186 -DE/DX = 0.0 ! ! A22 A(1,6,12) 115.7907 -DE/DX = 0.0 ! ! A23 A(5,6,12) 121.6608 -DE/DX = 0.0 ! ! A24 L(6,1,14,2,-1) 223.4848 -DE/DX = 0.0 ! ! A25 L(6,1,14,2,-2) 122.8102 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -24.9104 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -147.72 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 96.0749 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 96.0742 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -26.7354 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) -142.9405 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -147.7205 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) 89.4698 -DE/DX = 0.0 ! ! D9 D(14,1,2,13) -26.7353 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 18.0232 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -163.9379 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -103.883 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 74.1559 -DE/DX = 0.0 ! ! D14 D(1,2,3,4) 18.0229 -DE/DX = 0.0 ! ! D15 D(1,2,3,9) -163.9377 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) 140.5667 -DE/DX = 0.0 ! ! D17 D(8,2,3,9) -41.394 -DE/DX = 0.0 ! ! D18 D(13,2,3,4) -103.8836 -DE/DX = 0.0 ! ! D19 D(13,2,3,9) 74.1557 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -1.6583 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 178.3948 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -179.5843 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 0.4688 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -7.4062 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 172.5429 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) 172.543 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) -7.5079 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -1.6587 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -179.5841 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) 178.3946 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 0.4691 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188357 -0.009547 -0.013583 2 6 0 1.305586 0.027784 0.267151 3 6 0 1.915522 1.377653 0.189036 4 6 0 1.186346 2.503693 0.247023 5 6 0 -0.257712 2.440756 0.355168 6 6 0 -0.898790 1.265569 0.250303 7 1 0 -0.358442 -0.278344 -1.093804 8 1 0 1.827675 -0.658921 -0.452539 9 1 0 3.012908 1.403490 0.113603 10 1 0 1.649918 3.500420 0.214289 11 1 0 -0.795584 3.384791 0.525248 12 1 0 -1.994540 1.196970 0.322706 13 1 0 1.501441 -0.376534 1.299726 14 1 0 -0.652808 -0.828352 0.599552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520549 0.000000 3 C 2.528177 1.483330 0.000000 4 C 2.876473 2.478861 1.342768 0.000000 5 C 2.478865 2.876471 2.425022 1.449469 0.000000 6 C 1.483331 2.528176 2.817209 2.425027 1.342774 7 H 1.126081 2.171383 3.091749 3.453102 3.082722 8 H 2.163042 1.123429 2.137046 3.301941 3.822202 9 H 3.501562 2.197974 1.100279 2.136487 3.439655 10 H 3.968759 3.490066 2.139468 1.099743 2.186730 11 H 3.490071 3.968757 3.389947 2.186731 1.099744 12 H 2.197969 3.501559 3.916515 3.439664 2.136499 13 H 2.171377 1.126075 2.117136 3.082722 3.453105 14 H 1.123428 2.163046 3.410468 3.822210 3.301953 6 7 8 9 10 6 C 0.000000 7 H 2.117136 0.000000 8 H 3.410463 2.309798 0.000000 9 H 3.916515 3.956310 2.445164 0.000000 10 H 3.389951 4.474782 4.216204 2.502997 0.000000 11 H 2.139474 4.028769 4.918248 4.312727 2.467903 12 H 1.100279 2.619135 4.319104 5.016064 4.312738 13 H 3.091747 3.032787 1.804606 2.619142 4.028770 14 H 2.137051 1.804609 2.699703 4.319112 4.918256 11 12 13 14 11 H 0.000000 12 H 2.503014 0.000000 13 H 4.474786 3.956307 0.000000 14 H 4.216217 2.445162 2.309799 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.198845 -0.747816 -0.136788 2 6 0 1.198776 0.747920 0.136789 3 6 0 -0.117986 1.408083 -0.038110 4 6 0 -1.272286 0.722355 -0.058006 5 6 0 -1.272225 -0.722464 0.058005 6 6 0 -0.117860 -1.408095 0.038113 7 1 0 1.536494 -0.933608 -1.194868 8 1 0 1.953939 1.239871 -0.533888 9 1 0 -0.096589 2.505250 -0.117983 10 1 0 -2.245825 1.223135 -0.162301 11 1 0 -2.245720 -1.223328 0.162298 12 1 0 -0.096357 -2.505261 0.117982 13 1 0 1.536418 0.933742 1.194859 14 1 0 1.954058 -1.239700 0.533878 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1488486 5.0364316 2.6556627 ********************************************************************** 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) Virtual (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 -- -1.42071 -1.15738 -1.15729 -0.87772 -0.83006 Alpha occ. eigenvalues -- -0.63835 -0.61855 -0.56624 -0.54908 -0.51335 Alpha occ. eigenvalues -- -0.49094 -0.46147 -0.43088 -0.41918 -0.41668 Alpha occ. eigenvalues -- -0.32194 Alpha virt. eigenvalues -- 0.01680 0.08254 0.14003 0.14310 0.14806 Alpha virt. eigenvalues -- 0.15747 0.16060 0.16479 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18118 0.19182 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.129145 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129144 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154909 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140042 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140042 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154909 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.912188 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.913750 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877238 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872730 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.872730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877237 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.912188 0.000000 14 H 0.000000 0.913749 Mulliken atomic charges: 1 1 C -0.129145 2 C -0.129144 3 C -0.154909 4 C -0.140042 5 C -0.140042 6 C -0.154909 7 H 0.087812 8 H 0.086250 9 H 0.122762 10 H 0.127270 11 H 0.127270 12 H 0.122763 13 H 0.087812 14 H 0.086251 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044918 2 C 0.044919 3 C -0.032146 4 C -0.012772 5 C -0.012772 6 C -0.032146 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4314 Y= 0.0000 Z= 0.0000 Tot= 0.4314 N-N= 1.317324985716D+02 E-N=-2.214836772641D+02 KE=-2.018626161250D+01 1|1|UNPC-CHWS-263|FOpt|RAM1|ZDO|C6H8|AM4010|03-Dec-2012|0||# opt am1 g eom=connectivity||Cyclohexadiene_opt||0,1|C,-0.1883565397,-0.009546553 6,-0.0135830549|C,1.3055864681,0.027784081,0.2671506521|C,1.9155215422 ,1.3776526251,0.1890359813|C,1.1863462451,2.5036932467,0.2470228946|C, -0.2577122111,2.4407561565,0.3551684369|C,-0.8987902829,1.2655687842,0 .2503027404|H,-0.358441518,-0.278343558,-1.0938044834|H,1.8276751398,- 0.6589208552,-0.4525387783|H,3.012907514,1.403489622,0.1136026656|H,1. 6499178449,3.5004201758,0.2142886396|H,-0.7955843198,3.3847912778,0.52 52479856|H,-1.9945396234,1.1969697061,0.3227063115|H,1.5014411635,-0.3 76533666,1.2997263638|H,-0.6528075627,-0.8283519623,0.5995515953||Vers ion=EM64W-G09RevC.01|State=1-A|HF=0.0277113|RMSD=5.977e-009|RMSF=1.982 e-006|Dipole=0.0064769,-0.1691945,-0.011977|PG=C01 [X(C6H8)]||@ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 17:09:36 2012.