Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/48577/Gau-25311.inp -scrdir=/home/scan-user-1/run/48577/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 25312. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 8-Nov-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.260243.cx1b/rwf ------------------------------------------------------------ # opt=(calcfc,modredundant) b3lyp/6-31g(d) geom=connectivity ------------------------------------------------------------ 1/10=4,14=-1,18=120,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; -------------------------------------- DFT B3LYP 631G d Optimisation of Chair -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.06968 -1.20844 -0.25408 H 0.89448 -1.27522 -1.31047 H 1.35685 -2.12985 0.21773 C 1.44036 -0.00085 0.30475 H 1.80355 -0.00155 1.3176 C 1.07111 1.20763 -0.25329 H 1.35948 2.12825 0.2193 H 0.89636 1.27571 -1.30962 C -1.07089 -1.20745 0.25395 H -0.8951 -1.27428 1.31023 H -1.35934 -2.12864 -0.21739 C -1.44054 0.00045 -0.30467 H -1.80413 0.00032 -1.31738 C -1.06975 1.20857 0.25328 H -1.35701 2.12953 -0.21936 H -0.89498 1.27629 1.30971 The following ModRedundant input section has been read: B 1 9 2.2000 F B 6 14 2.2000 F Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000399 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3813 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2 frozen, calculate D2E/DX2 analyt! ! R5 R(1,10) 2.5123 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.5977 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.7866 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.5129 calculate D2E/DX2 analytically ! ! R9 R(2,12) 2.8445 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.5973 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.076 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3814 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.7865 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.8438 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.7868 calculate D2E/DX2 analytically ! ! R16 R(4,16) 2.8451 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0729 calculate D2E/DX2 analytically ! ! R19 R(6,12) 2.7872 calculate D2E/DX2 analytically ! ! R20 R(6,14) 2.2 frozen, calculate D2E/DX2 analyt! ! R21 R(6,15) 2.5975 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.5126 calculate D2E/DX2 analytically ! ! R23 R(7,14) 2.5977 calculate D2E/DX2 analytically ! ! R24 R(8,12) 2.8456 calculate D2E/DX2 analytically ! ! R25 R(8,14) 2.5125 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0729 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R28 R(9,12) 1.3812 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.076 calculate D2E/DX2 analytically ! ! R30 R(12,14) 1.3814 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.0729 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.0051 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.774 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 118.93 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 80.745 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 120.0278 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 85.0157 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 86.556 calculate D2E/DX2 analytically ! ! A8 A(3,1,12) 128.3796 calculate D2E/DX2 analytically ! ! A9 A(4,1,11) 123.7041 calculate D2E/DX2 analytically ! ! A10 A(4,1,12) 82.5201 calculate D2E/DX2 analytically ! ! A11 A(10,1,11) 41.4669 calculate D2E/DX2 analytically ! ! A12 A(10,1,12) 47.0144 calculate D2E/DX2 analytically ! ! A13 A(11,1,12) 46.4982 calculate D2E/DX2 analytically ! ! A14 A(1,4,5) 118.089 calculate D2E/DX2 analytically ! ! A15 A(1,4,6) 121.9824 calculate D2E/DX2 analytically ! ! A16 A(1,4,14) 97.4823 calculate D2E/DX2 analytically ! ! A17 A(1,4,16) 108.3645 calculate D2E/DX2 analytically ! ! A18 A(5,4,6) 118.1032 calculate D2E/DX2 analytically ! ! A19 A(5,4,9) 108.7279 calculate D2E/DX2 analytically ! ! A20 A(5,4,10) 86.7952 calculate D2E/DX2 analytically ! ! A21 A(5,4,14) 108.7659 calculate D2E/DX2 analytically ! ! A22 A(5,4,16) 86.8394 calculate D2E/DX2 analytically ! ! A23 A(6,4,9) 97.5018 calculate D2E/DX2 analytically ! ! A24 A(6,4,10) 108.3647 calculate D2E/DX2 analytically ! ! A25 A(9,4,14) 51.3797 calculate D2E/DX2 analytically ! ! A26 A(9,4,16) 57.3903 calculate D2E/DX2 analytically ! ! A27 A(10,4,14) 57.3939 calculate D2E/DX2 analytically ! ! A28 A(10,4,16) 53.2745 calculate D2E/DX2 analytically ! ! A29 A(4,6,7) 120.0168 calculate D2E/DX2 analytically ! ! A30 A(4,6,8) 119.789 calculate D2E/DX2 analytically ! ! A31 A(4,6,12) 82.4965 calculate D2E/DX2 analytically ! ! A32 A(4,6,15) 123.7175 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 114.9919 calculate D2E/DX2 analytically ! ! A34 A(7,6,12) 128.4028 calculate D2E/DX2 analytically ! ! A35 A(7,6,15) 86.6194 calculate D2E/DX2 analytically ! ! A36 A(7,6,16) 85.0077 calculate D2E/DX2 analytically ! ! A37 A(8,6,15) 80.6813 calculate D2E/DX2 analytically ! ! A38 A(8,6,16) 118.9007 calculate D2E/DX2 analytically ! ! A39 A(12,6,15) 46.4937 calculate D2E/DX2 analytically ! ! A40 A(12,6,16) 47.0125 calculate D2E/DX2 analytically ! ! A41 A(15,6,16) 41.4702 calculate D2E/DX2 analytically ! ! A42 A(2,9,3) 41.47 calculate D2E/DX2 analytically ! ! A43 A(2,9,4) 47.0145 calculate D2E/DX2 analytically ! ! A44 A(2,9,10) 118.8879 calculate D2E/DX2 analytically ! ! A45 A(2,9,11) 85.0509 calculate D2E/DX2 analytically ! ! A46 A(3,9,4) 46.5018 calculate D2E/DX2 analytically ! ! A47 A(3,9,10) 80.7039 calculate D2E/DX2 analytically ! ! A48 A(3,9,11) 86.5789 calculate D2E/DX2 analytically ! ! A49 A(3,9,12) 123.7177 calculate D2E/DX2 analytically ! ! A50 A(4,9,11) 128.4123 calculate D2E/DX2 analytically ! ! A51 A(4,9,12) 82.5241 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 114.9962 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 119.7689 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 120.041 calculate D2E/DX2 analytically ! ! A55 A(1,12,6) 51.3761 calculate D2E/DX2 analytically ! ! A56 A(1,12,8) 57.3874 calculate D2E/DX2 analytically ! ! A57 A(1,12,13) 108.7492 calculate D2E/DX2 analytically ! ! A58 A(1,12,14) 97.4854 calculate D2E/DX2 analytically ! ! A59 A(2,12,6) 57.3858 calculate D2E/DX2 analytically ! ! A60 A(2,12,8) 53.2706 calculate D2E/DX2 analytically ! ! A61 A(2,12,13) 86.8204 calculate D2E/DX2 analytically ! ! A62 A(2,12,14) 108.3416 calculate D2E/DX2 analytically ! ! A63 A(6,12,9) 97.4776 calculate D2E/DX2 analytically ! ! A64 A(6,12,13) 108.7784 calculate D2E/DX2 analytically ! ! A65 A(8,12,9) 108.3585 calculate D2E/DX2 analytically ! ! A66 A(8,12,13) 86.8569 calculate D2E/DX2 analytically ! ! A67 A(9,12,13) 118.0981 calculate D2E/DX2 analytically ! ! A68 A(9,12,14) 121.9798 calculate D2E/DX2 analytically ! ! A69 A(13,12,14) 118.0955 calculate D2E/DX2 analytically ! ! A70 A(4,14,7) 46.4947 calculate D2E/DX2 analytically ! ! A71 A(4,14,8) 47.0189 calculate D2E/DX2 analytically ! ! A72 A(4,14,12) 82.5121 calculate D2E/DX2 analytically ! ! A73 A(4,14,15) 128.3916 calculate D2E/DX2 analytically ! ! A74 A(7,14,8) 41.464 calculate D2E/DX2 analytically ! ! A75 A(7,14,12) 123.7337 calculate D2E/DX2 analytically ! ! A76 A(7,14,15) 86.6061 calculate D2E/DX2 analytically ! ! A77 A(7,14,16) 80.6891 calculate D2E/DX2 analytically ! ! A78 A(8,14,15) 84.9896 calculate D2E/DX2 analytically ! ! A79 A(8,14,16) 118.9027 calculate D2E/DX2 analytically ! ! A80 A(12,14,15) 120.0167 calculate D2E/DX2 analytically ! ! A81 A(12,14,16) 119.7755 calculate D2E/DX2 analytically ! ! A82 A(15,14,16) 115.0021 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -167.6697 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 28.014 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) 76.3617 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,16) 95.9387 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -14.3972 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -178.7135 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,14) -130.3658 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,16) -110.7888 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) 93.1884 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,6) -71.1279 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,14) -22.7802 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,16) -3.2031 calculate D2E/DX2 analytically ! ! D13 D(12,1,4,5) 115.9476 calculate D2E/DX2 analytically ! ! D14 D(12,1,4,6) -48.3687 calculate D2E/DX2 analytically ! ! D15 D(12,1,4,14) -0.021 calculate D2E/DX2 analytically ! ! D16 D(12,1,4,16) 19.556 calculate D2E/DX2 analytically ! ! D17 D(3,1,12,6) 146.3886 calculate D2E/DX2 analytically ! ! D18 D(3,1,12,8) 172.4376 calculate D2E/DX2 analytically ! ! D19 D(3,1,12,13) -114.1766 calculate D2E/DX2 analytically ! ! D20 D(3,1,12,14) 122.7161 calculate D2E/DX2 analytically ! ! D21 D(4,1,12,6) 23.715 calculate D2E/DX2 analytically ! ! D22 D(4,1,12,8) 49.764 calculate D2E/DX2 analytically ! ! D23 D(4,1,12,13) 123.1498 calculate D2E/DX2 analytically ! ! D24 D(4,1,12,14) 0.0425 calculate D2E/DX2 analytically ! ! D25 D(10,1,12,6) 119.224 calculate D2E/DX2 analytically ! ! D26 D(10,1,12,8) 145.273 calculate D2E/DX2 analytically ! ! D27 D(10,1,12,13) -141.3412 calculate D2E/DX2 analytically ! ! D28 D(10,1,12,14) 95.5515 calculate D2E/DX2 analytically ! ! D29 D(11,1,12,6) 177.3753 calculate D2E/DX2 analytically ! ! D30 D(11,1,12,8) -156.5757 calculate D2E/DX2 analytically ! ! D31 D(11,1,12,13) -83.1899 calculate D2E/DX2 analytically ! ! D32 D(11,1,12,14) 153.7028 calculate D2E/DX2 analytically ! ! D33 D(1,2,9,12) 115.6703 calculate D2E/DX2 analytically ! ! D34 D(1,4,6,7) 178.7127 calculate D2E/DX2 analytically ! ! D35 D(1,4,6,8) -28.0407 calculate D2E/DX2 analytically ! ! D36 D(1,4,6,12) 48.359 calculate D2E/DX2 analytically ! ! D37 D(1,4,6,15) 71.0336 calculate D2E/DX2 analytically ! ! D38 D(5,4,6,7) 14.3985 calculate D2E/DX2 analytically ! ! D39 D(5,4,6,8) 167.6451 calculate D2E/DX2 analytically ! ! D40 D(5,4,6,12) -115.9552 calculate D2E/DX2 analytically ! ! D41 D(5,4,6,15) -93.2806 calculate D2E/DX2 analytically ! ! D42 D(9,4,6,7) 130.3401 calculate D2E/DX2 analytically ! ! D43 D(9,4,6,8) -76.4134 calculate D2E/DX2 analytically ! ! D44 D(9,4,6,12) -0.0137 calculate D2E/DX2 analytically ! ! D45 D(9,4,6,15) 22.6609 calculate D2E/DX2 analytically ! ! D46 D(10,4,6,7) 110.7427 calculate D2E/DX2 analytically ! ! D47 D(10,4,6,8) -96.0107 calculate D2E/DX2 analytically ! ! D48 D(10,4,6,12) -19.611 calculate D2E/DX2 analytically ! ! D49 D(10,4,6,15) 3.0636 calculate D2E/DX2 analytically ! ! D50 D(5,4,9,2) -141.332 calculate D2E/DX2 analytically ! ! D51 D(5,4,9,3) -83.178 calculate D2E/DX2 analytically ! ! D52 D(5,4,9,11) -114.1505 calculate D2E/DX2 analytically ! ! D53 D(5,4,9,12) 123.1435 calculate D2E/DX2 analytically ! ! D54 D(6,4,9,2) 95.5521 calculate D2E/DX2 analytically ! ! D55 D(6,4,9,3) 153.7061 calculate D2E/DX2 analytically ! ! D56 D(6,4,9,11) 122.7335 calculate D2E/DX2 analytically ! ! D57 D(6,4,9,12) 0.0276 calculate D2E/DX2 analytically ! ! D58 D(14,4,9,2) 119.2326 calculate D2E/DX2 analytically ! ! D59 D(14,4,9,3) 177.3866 calculate D2E/DX2 analytically ! ! D60 D(14,4,9,11) 146.4141 calculate D2E/DX2 analytically ! ! D61 D(14,4,9,12) 23.7081 calculate D2E/DX2 analytically ! ! D62 D(16,4,9,2) 145.2871 calculate D2E/DX2 analytically ! ! D63 D(16,4,9,3) -156.5589 calculate D2E/DX2 analytically ! ! D64 D(16,4,9,11) 172.4686 calculate D2E/DX2 analytically ! ! D65 D(16,4,9,12) 49.7626 calculate D2E/DX2 analytically ! ! D66 D(9,4,10,1) 54.2317 calculate D2E/DX2 analytically ! ! D67 D(1,4,14,7) -153.7224 calculate D2E/DX2 analytically ! ! D68 D(1,4,14,8) -95.5759 calculate D2E/DX2 analytically ! ! D69 D(1,4,14,12) 0.0425 calculate D2E/DX2 analytically ! ! D70 D(1,4,14,15) -122.6138 calculate D2E/DX2 analytically ! ! D71 D(5,4,14,7) 83.1728 calculate D2E/DX2 analytically ! ! D72 D(5,4,14,8) 141.3193 calculate D2E/DX2 analytically ! ! D73 D(5,4,14,12) -123.0623 calculate D2E/DX2 analytically ! ! D74 D(5,4,14,15) 114.2814 calculate D2E/DX2 analytically ! ! D75 D(9,4,14,7) -177.4696 calculate D2E/DX2 analytically ! ! D76 D(9,4,14,8) -119.3231 calculate D2E/DX2 analytically ! ! D77 D(9,4,14,12) -23.7047 calculate D2E/DX2 analytically ! ! D78 D(9,4,14,15) -146.361 calculate D2E/DX2 analytically ! ! D79 D(10,4,14,7) 156.4687 calculate D2E/DX2 analytically ! ! D80 D(10,4,14,8) -145.3848 calculate D2E/DX2 analytically ! ! D81 D(10,4,14,12) -49.7665 calculate D2E/DX2 analytically ! ! D82 D(10,4,14,15) -172.4227 calculate D2E/DX2 analytically ! ! D83 D(4,6,12,1) -23.7149 calculate D2E/DX2 analytically ! ! D84 D(4,6,12,2) -49.7751 calculate D2E/DX2 analytically ! ! D85 D(4,6,12,9) 0.0276 calculate D2E/DX2 analytically ! ! D86 D(4,6,12,13) -123.0898 calculate D2E/DX2 analytically ! ! D87 D(7,6,12,1) -146.3618 calculate D2E/DX2 analytically ! ! D88 D(7,6,12,2) -172.422 calculate D2E/DX2 analytically ! ! D89 D(7,6,12,9) -122.6193 calculate D2E/DX2 analytically ! ! D90 D(7,6,12,13) 114.2633 calculate D2E/DX2 analytically ! ! D91 D(15,6,12,1) -177.4773 calculate D2E/DX2 analytically ! ! D92 D(15,6,12,2) 156.4625 calculate D2E/DX2 analytically ! ! D93 D(15,6,12,9) -153.7348 calculate D2E/DX2 analytically ! ! D94 D(15,6,12,13) 83.1477 calculate D2E/DX2 analytically ! ! D95 D(16,6,12,1) -119.3178 calculate D2E/DX2 analytically ! ! D96 D(16,6,12,2) -145.378 calculate D2E/DX2 analytically ! ! D97 D(16,6,12,9) -95.5753 calculate D2E/DX2 analytically ! ! D98 D(16,6,12,13) 141.3073 calculate D2E/DX2 analytically ! ! D99 D(14,6,16,4) 115.5881 calculate D2E/DX2 analytically ! ! D100 D(6,8,12,14) 54.303 calculate D2E/DX2 analytically ! ! D101 D(3,9,12,6) -22.7627 calculate D2E/DX2 analytically ! ! D102 D(3,9,12,8) -3.1911 calculate D2E/DX2 analytically ! ! D103 D(3,9,12,13) 93.2216 calculate D2E/DX2 analytically ! ! D104 D(3,9,12,14) -71.0892 calculate D2E/DX2 analytically ! ! D105 D(4,9,12,6) -0.0137 calculate D2E/DX2 analytically ! ! D106 D(4,9,12,8) 19.5579 calculate D2E/DX2 analytically ! ! D107 D(4,9,12,13) 115.9706 calculate D2E/DX2 analytically ! ! D108 D(4,9,12,14) -48.3402 calculate D2E/DX2 analytically ! ! D109 D(10,9,12,6) 76.3277 calculate D2E/DX2 analytically ! ! D110 D(10,9,12,8) 95.8993 calculate D2E/DX2 analytically ! ! D111 D(10,9,12,13) -167.688 calculate D2E/DX2 analytically ! ! D112 D(10,9,12,14) 28.0012 calculate D2E/DX2 analytically ! ! D113 D(11,9,12,6) -130.4044 calculate D2E/DX2 analytically ! ! D114 D(11,9,12,8) -110.8328 calculate D2E/DX2 analytically ! ! D115 D(11,9,12,13) -14.4201 calculate D2E/DX2 analytically ! ! D116 D(11,9,12,14) -178.7309 calculate D2E/DX2 analytically ! ! D117 D(1,12,14,4) -0.021 calculate D2E/DX2 analytically ! ! D118 D(1,12,14,7) 22.6564 calculate D2E/DX2 analytically ! ! D119 D(1,12,14,15) 130.3293 calculate D2E/DX2 analytically ! ! D120 D(1,12,14,16) -76.4295 calculate D2E/DX2 analytically ! ! D121 D(2,12,14,4) -19.6161 calculate D2E/DX2 analytically ! ! D122 D(2,12,14,7) 3.0613 calculate D2E/DX2 analytically ! ! D123 D(2,12,14,15) 110.7343 calculate D2E/DX2 analytically ! ! D124 D(2,12,14,16) -96.0246 calculate D2E/DX2 analytically ! ! D125 D(9,12,14,4) 48.3369 calculate D2E/DX2 analytically ! ! D126 D(9,12,14,7) 71.0144 calculate D2E/DX2 analytically ! ! D127 D(9,12,14,15) 178.6873 calculate D2E/DX2 analytically ! ! D128 D(9,12,14,16) -28.0716 calculate D2E/DX2 analytically ! ! D129 D(13,12,14,4) -115.9743 calculate D2E/DX2 analytically ! ! D130 D(13,12,14,7) -93.2968 calculate D2E/DX2 analytically ! ! D131 D(13,12,14,15) 14.3761 calculate D2E/DX2 analytically ! ! D132 D(13,12,14,16) 167.6172 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069673 -1.208440 -0.254080 2 1 0 0.894476 -1.275216 -1.310472 3 1 0 1.356850 -2.129855 0.217732 4 6 0 1.440358 -0.000853 0.304752 5 1 0 1.803554 -0.001553 1.317604 6 6 0 1.071116 1.207632 -0.253287 7 1 0 1.359485 2.128244 0.219297 8 1 0 0.896366 1.275710 -1.309621 9 6 0 -1.070882 -1.207450 0.253948 10 1 0 -0.895099 -1.274276 1.310232 11 1 0 -1.359336 -2.128643 -0.217390 12 6 0 -1.440543 0.000451 -0.304671 13 1 0 -1.804131 0.000320 -1.317380 14 6 0 -1.069751 1.208570 0.253283 15 1 0 -1.357016 2.129528 -0.219363 16 1 0 -0.894978 1.276286 1.309705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072901 0.000000 3 H 1.074283 1.810968 0.000000 4 C 1.381292 2.128600 2.132416 0.000000 5 H 2.113137 3.058664 2.436993 1.076002 0.000000 6 C 2.416073 2.704326 3.382651 1.381370 2.113361 7 H 3.382533 3.760314 4.258100 2.132345 2.437111 8 H 2.704663 2.550927 3.760682 2.128789 3.058873 9 C 2.200016 2.512893 2.597311 2.786536 3.293620 10 H 2.512317 3.173431 2.645154 2.843757 2.983723 11 H 2.597731 2.646286 2.750817 3.555054 4.109086 12 C 2.786604 2.844517 3.554788 2.944654 3.627113 13 H 3.294003 2.984882 4.109260 3.627399 4.467498 14 C 3.267490 3.531672 4.127316 2.786754 3.294398 15 H 4.126990 4.225164 5.069365 3.555069 4.110106 16 H 3.532583 4.071564 4.226693 2.845138 2.985802 6 7 8 9 10 6 C 0.000000 7 H 1.074252 0.000000 8 H 1.072853 1.810768 0.000000 9 C 3.267731 4.127316 3.532831 0.000000 10 H 3.531354 4.224977 4.071290 1.072895 0.000000 11 H 4.127847 5.069888 4.227384 1.074226 1.810825 12 C 2.787177 3.555587 2.845585 1.381205 2.128462 13 H 3.294987 4.110706 2.986530 2.113157 3.058640 14 C 2.199983 2.597719 2.512526 2.416020 2.704103 15 H 2.597473 2.751691 2.644881 3.382501 3.760174 16 H 2.512605 2.645266 3.173292 2.704534 2.550562 11 12 13 14 15 11 H 0.000000 12 C 2.132430 0.000000 13 H 2.437274 1.076000 0.000000 14 C 3.382660 1.381430 2.113330 0.000000 15 H 4.258172 2.132421 2.437023 1.074280 0.000000 16 H 3.760477 2.128756 3.058794 1.072921 1.810952 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069674 -1.208440 -0.254081 2 1 0 0.894476 -1.275216 -1.310472 3 1 0 1.356850 -2.129855 0.217732 4 6 0 1.440358 -0.000852 0.304752 5 1 0 1.803554 -0.001553 1.317604 6 6 0 1.071116 1.207632 -0.253288 7 1 0 1.359485 2.128244 0.219297 8 1 0 0.896365 1.275710 -1.309621 9 6 0 -1.070882 -1.207450 0.253947 10 1 0 -0.895098 -1.274277 1.310232 11 1 0 -1.359335 -2.128644 -0.217390 12 6 0 -1.440543 0.000450 -0.304671 13 1 0 -1.804131 0.000319 -1.317380 14 6 0 -1.069751 1.208570 0.253282 15 1 0 -1.357016 2.129527 -0.219363 16 1 0 -0.894979 1.276285 1.309705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616102 3.6637350 2.3299271 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7174234136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.551936391 A.U. after 13 cycles Convg = 0.5295D-08 -V/T = 2.0090 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.55D-01 2.41D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 1.87D-02 6.14D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 7.40D-05 1.57D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.31D-07 7.17D-05. 14 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 8.86D-11 1.48D-06. Inverted reduced A of dimension 194 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18000 -10.18000 -10.17999 -10.17999 -10.16781 Alpha occ. eigenvalues -- -10.16779 -0.80154 -0.76086 -0.68765 -0.64035 Alpha occ. eigenvalues -- -0.55280 -0.54584 -0.47337 -0.45930 -0.43271 Alpha occ. eigenvalues -- -0.41115 -0.37453 -0.35917 -0.35669 -0.35326 Alpha occ. eigenvalues -- -0.33994 -0.22615 -0.21620 Alpha virt. eigenvalues -- 0.01128 0.02096 0.10978 0.11460 0.12768 Alpha virt. eigenvalues -- 0.13629 0.15201 0.15778 0.19425 0.19427 Alpha virt. eigenvalues -- 0.20536 0.20596 0.22910 0.31936 0.32035 Alpha virt. eigenvalues -- 0.37244 0.37302 0.50127 0.50457 0.51491 Alpha virt. eigenvalues -- 0.51623 0.56508 0.57651 0.60536 0.64432 Alpha virt. eigenvalues -- 0.64567 0.66551 0.66833 0.68880 0.72779 Alpha virt. eigenvalues -- 0.79250 0.82733 0.83634 0.86119 0.87572 Alpha virt. eigenvalues -- 0.87578 0.88439 0.90811 0.94577 0.96025 Alpha virt. eigenvalues -- 0.97327 0.98329 0.99091 1.10524 1.10595 Alpha virt. eigenvalues -- 1.18006 1.19885 1.21469 1.36506 1.39555 Alpha virt. eigenvalues -- 1.40320 1.51687 1.54591 1.55342 1.70932 Alpha virt. eigenvalues -- 1.72356 1.76702 1.78775 1.81089 1.88331 Alpha virt. eigenvalues -- 2.00449 2.00456 2.04303 2.04640 2.06925 Alpha virt. eigenvalues -- 2.08967 2.16465 2.23764 2.26876 2.29003 Alpha virt. eigenvalues -- 2.29722 2.31394 2.33849 2.52951 2.56812 Alpha virt. eigenvalues -- 2.57979 2.58138 2.77866 2.82679 2.90069 Alpha virt. eigenvalues -- 2.92586 4.17323 4.27611 4.28593 4.38921 Alpha virt. eigenvalues -- 4.40858 4.49754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.079587 0.374848 0.363775 0.571680 -0.055340 -0.044919 2 H 0.374848 0.567688 -0.043054 -0.034285 0.006058 -0.010127 3 H 0.363775 -0.043054 0.571122 -0.027612 -0.007418 0.005602 4 C 0.571680 -0.034285 -0.027612 4.723086 0.377736 0.571564 5 H -0.055340 0.006058 -0.007418 0.377736 0.619356 -0.055323 6 C -0.044919 -0.010127 0.005602 0.571564 -0.055323 5.079505 7 H 0.005602 -0.000042 -0.000230 -0.027613 -0.007417 0.363785 8 H -0.010123 0.005617 -0.000042 -0.034260 0.006053 0.374852 9 C 0.116111 -0.012464 -0.005759 -0.026081 -0.000811 -0.020197 10 H -0.012488 0.001365 -0.001227 -0.003907 0.001166 -0.000041 11 H -0.005751 -0.001224 -0.000324 0.001066 -0.000026 0.000416 12 C -0.026086 -0.003898 0.001066 -0.034823 -0.000160 -0.026066 13 H -0.000812 0.001163 -0.000026 -0.000161 0.000022 -0.000799 14 C -0.020220 -0.000041 0.000417 -0.026089 -0.000803 0.116238 15 H 0.000417 -0.000030 -0.000001 0.001067 -0.000026 -0.005759 16 H -0.000043 0.000071 -0.000029 -0.003904 0.001159 -0.012471 7 8 9 10 11 12 1 C 0.005602 -0.010123 0.116111 -0.012488 -0.005751 -0.026086 2 H -0.000042 0.005617 -0.012464 0.001365 -0.001224 -0.003898 3 H -0.000230 -0.000042 -0.005759 -0.001227 -0.000324 0.001066 4 C -0.027613 -0.034260 -0.026081 -0.003907 0.001066 -0.034823 5 H -0.007417 0.006053 -0.000811 0.001166 -0.000026 -0.000160 6 C 0.363785 0.374852 -0.020197 -0.000041 0.000416 -0.026066 7 H 0.571136 -0.043071 0.000416 -0.000030 -0.000001 0.001066 8 H -0.043071 0.567661 -0.000042 0.000071 -0.000029 -0.003895 9 C 0.000416 -0.000042 5.079494 0.374847 0.363787 0.571702 10 H -0.000030 0.000071 0.374847 0.567742 -0.043068 -0.034293 11 H -0.000001 -0.000029 0.363787 -0.043068 0.571096 -0.027603 12 C 0.001066 -0.003895 0.571702 -0.034293 -0.027603 4.723057 13 H -0.000026 0.001157 -0.055342 0.006059 -0.007416 0.377738 14 C -0.005755 -0.012467 -0.044909 -0.010130 0.005602 0.571534 15 H -0.000322 -0.001229 0.005601 -0.000041 -0.000230 -0.027618 16 H -0.001229 0.001364 -0.010126 0.005622 -0.000042 -0.034268 13 14 15 16 1 C -0.000812 -0.020220 0.000417 -0.000043 2 H 0.001163 -0.000041 -0.000030 0.000071 3 H -0.000026 0.000417 -0.000001 -0.000029 4 C -0.000161 -0.026089 0.001067 -0.003904 5 H 0.000022 -0.000803 -0.000026 0.001159 6 C -0.000799 0.116238 -0.005759 -0.012471 7 H -0.000026 -0.005755 -0.000322 -0.001229 8 H 0.001157 -0.012467 -0.001229 0.001364 9 C -0.055342 -0.044909 0.005601 -0.010126 10 H 0.006059 -0.010130 -0.000041 0.005622 11 H -0.007416 0.005602 -0.000230 -0.000042 12 C 0.377738 0.571534 -0.027618 -0.034268 13 H 0.619373 -0.055331 -0.007417 0.006054 14 C -0.055331 5.079622 0.363782 0.374848 15 H -0.007417 0.363782 0.571134 -0.043053 16 H 0.006054 0.374848 -0.043053 0.567683 Mulliken atomic charges: 1 1 C -0.336238 2 H 0.148355 3 H 0.143740 4 C -0.027464 5 H 0.115774 6 C -0.336259 7 H 0.143730 8 H 0.148383 9 C -0.336228 10 H 0.148353 11 H 0.143748 12 C -0.027454 13 H 0.115765 14 C -0.336296 15 H 0.143727 16 H 0.148364 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044143 4 C 0.088310 6 C -0.044145 9 C -0.044127 12 C 0.088311 14 C -0.044206 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.850914 2 H 0.359894 3 H 0.501467 4 C -0.441669 5 H 0.420807 6 C -0.851152 7 H 0.501505 8 H 0.360117 9 C -0.850889 10 H 0.359718 11 H 0.501640 12 C -0.441639 13 H 0.420866 14 C -0.851237 15 H 0.501427 16 H 0.360058 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.010447 2 H 0.000000 3 H 0.000000 4 C -0.020862 5 H 0.000000 6 C 0.010470 7 H 0.000000 8 H 0.000000 9 C 0.010469 10 H 0.000000 11 H 0.000000 12 C -0.020772 13 H 0.000000 14 C 0.010249 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 592.5205 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8489 YY= -35.5164 ZZ= -35.9379 XY= 0.0044 XZ= 1.6887 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0812 YY= 2.2513 ZZ= 1.8298 XY= 0.0044 XZ= 1.6887 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0020 YYY= -0.0071 ZZZ= -0.0004 XYY= -0.0001 XXY= -0.0019 XXZ= -0.0023 XZZ= 0.0020 YZZ= 0.0035 YYZ= -0.0007 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -420.4357 YYYY= -312.4989 ZZZZ= -91.5614 XXXY= 0.0325 XXXZ= 11.0289 YYYX= 0.0154 YYYZ= -0.0113 ZZZX= 1.5181 ZZZY= -0.0011 XXYY= -115.8852 XXZZ= -78.1902 YYZZ= -69.2474 XXYZ= -0.0017 YYXZ= 3.7469 ZZXY= -0.0014 N-N= 2.277174234136D+02 E-N=-9.977979480321D+02 KE= 2.324568108657D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.974 0.006 132.187 5.317 -0.003 78.758 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009577141 -0.002646607 0.004282849 2 1 -0.001388388 -0.000874311 -0.009334724 3 1 0.003132304 -0.008256964 0.003256310 4 6 0.006640364 0.000000603 -0.002842591 5 1 0.002542236 0.000013480 0.009920074 6 6 -0.009608795 0.002612183 0.004334144 7 1 0.003132325 0.008275838 0.003284748 8 1 -0.001378766 0.000853176 -0.009371988 9 6 0.009603004 -0.002675169 -0.004208571 10 1 0.001375407 -0.000874883 0.009343898 11 1 -0.003141406 -0.008283006 -0.003294287 12 6 -0.006626229 0.000130867 0.002793038 13 1 -0.002544503 0.000000257 -0.009923592 14 6 0.009592527 0.002590178 -0.004299075 15 1 -0.003134346 0.008261560 -0.003258496 16 1 0.001381407 0.000872798 0.009318264 ------------------------------------------------------------------- Cartesian Forces: Max 0.009923592 RMS 0.005587352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010203739 RMS 0.002205535 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00081 0.00348 0.00518 0.00522 0.00597 Eigenvalues --- 0.00620 0.00877 0.00896 0.01030 0.01048 Eigenvalues --- 0.01128 0.01147 0.01187 0.01492 0.01511 Eigenvalues --- 0.01559 0.01716 0.02223 0.02696 0.03134 Eigenvalues --- 0.03161 0.04296 0.05395 0.05434 0.05958 Eigenvalues --- 0.07187 0.21837 0.24043 0.24105 0.25247 Eigenvalues --- 0.25862 0.27199 0.27275 0.28292 0.30499 Eigenvalues --- 0.31407 0.31492 0.31945 0.38099 0.38148 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.91518971D-03 EMin= 8.08728269D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00937128 RMS(Int)= 0.00010775 Iteration 2 RMS(Cart)= 0.00004128 RMS(Int)= 0.00005259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005259 Iteration 1 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000996 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00001075 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00001232 Iteration 4 RMS(Cart)= 0.00000133 RMS(Int)= 0.00001397 Iteration 5 RMS(Cart)= 0.00000105 RMS(Int)= 0.00001544 Iteration 6 RMS(Cart)= 0.00000083 RMS(Int)= 0.00001668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02749 0.00670 0.00000 0.02392 0.02392 2.05140 R2 2.03010 0.00755 0.00000 0.02342 0.02342 2.05352 R3 2.61026 0.00808 0.00000 0.02380 0.02382 2.63409 R4 4.15743 -0.00395 0.00000 0.00000 -0.00003 4.15740 R5 4.74759 -0.00016 0.00000 0.00937 0.00933 4.75692 R6 4.90900 0.00062 0.00000 0.03587 0.03598 4.94498 R7 5.26592 0.00186 0.00000 0.03811 0.03813 5.30404 R8 4.74868 -0.00006 0.00000 0.00873 0.00870 4.75738 R9 5.37536 0.00202 0.00000 0.04401 0.04412 5.41947 R10 4.90821 0.00065 0.00000 0.03640 0.03650 4.94471 R11 2.03335 0.01020 0.00000 0.02625 0.02625 2.05960 R12 2.61041 0.00802 0.00000 0.02371 0.02373 2.63414 R13 5.26579 0.00176 0.00000 0.03804 0.03805 5.30384 R14 5.37392 0.00200 0.00000 0.04472 0.04483 5.41875 R15 5.26620 0.00184 0.00000 0.03816 0.03817 5.30438 R16 5.37653 0.00201 0.00000 0.04392 0.04402 5.42055 R17 2.03004 0.00761 0.00000 0.02348 0.02348 2.05352 R18 2.02740 0.00671 0.00000 0.02399 0.02399 2.05139 R19 5.26700 0.00174 0.00000 0.03757 0.03758 5.30458 R20 4.15737 -0.00395 0.00000 0.00000 -0.00003 4.15734 R21 4.90851 0.00065 0.00000 0.03627 0.03637 4.94488 R22 4.74814 -0.00007 0.00000 0.00884 0.00880 4.75694 R23 4.90898 0.00061 0.00000 0.03581 0.03591 4.94489 R24 5.37738 0.00199 0.00000 0.04342 0.04352 5.42090 R25 4.74799 -0.00016 0.00000 0.00908 0.00905 4.75704 R26 2.02748 0.00669 0.00000 0.02392 0.02392 2.05140 R27 2.02999 0.00762 0.00000 0.02352 0.02352 2.05351 R28 2.61010 0.00808 0.00000 0.02395 0.02397 2.63407 R29 2.03335 0.01020 0.00000 0.02625 0.02625 2.05960 R30 2.61053 0.00804 0.00000 0.02362 0.02364 2.63417 R31 2.03009 0.00755 0.00000 0.02343 0.02343 2.05353 R32 2.02753 0.00670 0.00000 0.02388 0.02387 2.05140 A1 2.00722 0.00028 0.00000 -0.00632 -0.00638 2.00084 A2 2.09045 -0.00062 0.00000 -0.00455 -0.00459 2.08586 A3 2.07572 0.00174 0.00000 0.00276 0.00274 2.07846 A4 1.40927 -0.00050 0.00000 -0.00173 -0.00169 1.40758 A5 2.09488 0.00021 0.00000 0.00001 -0.00018 2.09470 A6 1.48380 -0.00063 0.00000 0.01070 0.01069 1.49450 A7 1.51069 -0.00091 0.00000 0.01056 0.01054 1.52123 A8 2.24065 0.00159 0.00000 0.01384 0.01377 2.25442 A9 2.15904 0.00169 0.00000 0.01226 0.01215 2.17120 A10 1.44025 -0.00088 0.00000 0.00661 0.00658 1.44683 A11 0.72373 0.00267 0.00000 0.00358 0.00350 0.72723 A12 0.82056 0.00251 0.00000 0.00314 0.00309 0.82365 A13 0.81155 0.00273 0.00000 0.00249 0.00242 0.81397 A14 2.06104 -0.00013 0.00000 -0.00434 -0.00444 2.05660 A15 2.12899 0.00007 0.00000 0.00182 0.00165 2.13064 A16 1.70139 0.00087 0.00000 -0.00664 -0.00662 1.69477 A17 1.89132 0.00125 0.00000 -0.00785 -0.00785 1.88347 A18 2.06129 -0.00010 0.00000 -0.00454 -0.00464 2.05665 A19 1.89766 0.00018 0.00000 -0.00369 -0.00374 1.89392 A20 1.51486 -0.00096 0.00000 -0.00522 -0.00526 1.50961 A21 1.89832 0.00019 0.00000 -0.00388 -0.00394 1.89438 A22 1.51563 -0.00095 0.00000 -0.00544 -0.00548 1.51016 A23 1.70173 0.00084 0.00000 -0.00679 -0.00676 1.69497 A24 1.89132 0.00129 0.00000 -0.00792 -0.00791 1.88341 A25 0.89675 0.00266 0.00000 0.00230 0.00224 0.89899 A26 1.00165 0.00285 0.00000 0.00312 0.00306 1.00471 A27 1.00171 0.00292 0.00000 0.00313 0.00307 1.00478 A28 0.92982 0.00239 0.00000 0.00294 0.00288 0.93270 A29 2.09469 0.00018 0.00000 0.00011 -0.00009 2.09460 A30 2.09071 -0.00043 0.00000 -0.00478 -0.00482 2.08589 A31 1.43984 -0.00083 0.00000 0.00682 0.00679 1.44663 A32 2.15928 0.00173 0.00000 0.01229 0.01218 2.17146 A33 2.00699 0.00014 0.00000 -0.00615 -0.00621 2.00078 A34 2.24105 0.00156 0.00000 0.01348 0.01342 2.25447 A35 1.51179 -0.00094 0.00000 0.01004 0.01001 1.52181 A36 1.48366 -0.00060 0.00000 0.01052 0.01051 1.49417 A37 1.40815 -0.00060 0.00000 -0.00126 -0.00121 1.40694 A38 2.07521 0.00168 0.00000 0.00303 0.00301 2.07822 A39 0.81147 0.00273 0.00000 0.00250 0.00243 0.81390 A40 0.82052 0.00246 0.00000 0.00313 0.00308 0.82361 A41 0.72379 0.00268 0.00000 0.00354 0.00346 0.72725 A42 0.72379 0.00268 0.00000 0.00353 0.00346 0.72725 A43 0.82056 0.00247 0.00000 0.00314 0.00309 0.82365 A44 2.07499 0.00168 0.00000 0.00319 0.00317 2.07816 A45 1.48442 -0.00061 0.00000 0.01030 0.01029 1.49471 A46 0.81161 0.00274 0.00000 0.00245 0.00238 0.81399 A47 1.40855 -0.00059 0.00000 -0.00130 -0.00126 1.40729 A48 1.51109 -0.00094 0.00000 0.01029 0.01027 1.52136 A49 2.15928 0.00171 0.00000 0.01217 0.01206 2.17134 A50 2.24122 0.00157 0.00000 0.01346 0.01340 2.25462 A51 1.44032 -0.00084 0.00000 0.00661 0.00659 1.44691 A52 2.00706 0.00014 0.00000 -0.00623 -0.00629 2.00078 A53 2.09036 -0.00042 0.00000 -0.00447 -0.00452 2.08584 A54 2.09511 0.00018 0.00000 -0.00015 -0.00034 2.09477 A55 0.89668 0.00266 0.00000 0.00233 0.00228 0.89896 A56 1.00160 0.00291 0.00000 0.00313 0.00307 1.00467 A57 1.89803 0.00019 0.00000 -0.00388 -0.00393 1.89410 A58 1.70144 0.00087 0.00000 -0.00658 -0.00656 1.69489 A59 1.00157 0.00285 0.00000 0.00320 0.00314 1.00471 A60 0.92975 0.00239 0.00000 0.00294 0.00288 0.93263 A61 1.51530 -0.00095 0.00000 -0.00544 -0.00548 1.50982 A62 1.89092 0.00126 0.00000 -0.00765 -0.00765 1.88327 A63 1.70130 0.00083 0.00000 -0.00665 -0.00662 1.69468 A64 1.89854 0.00018 0.00000 -0.00394 -0.00399 1.89455 A65 1.89121 0.00128 0.00000 -0.00787 -0.00786 1.88335 A66 1.51594 -0.00096 0.00000 -0.00555 -0.00559 1.51035 A67 2.06120 -0.00010 0.00000 -0.00446 -0.00457 2.05663 A68 2.12895 0.00007 0.00000 0.00184 0.00167 2.13062 A69 2.06116 -0.00013 0.00000 -0.00441 -0.00451 2.05665 A70 0.81149 0.00272 0.00000 0.00250 0.00243 0.81391 A71 0.82063 0.00250 0.00000 0.00304 0.00299 0.82363 A72 1.44011 -0.00087 0.00000 0.00662 0.00659 1.44670 A73 2.24086 0.00158 0.00000 0.01369 0.01363 2.25449 A74 0.72368 0.00267 0.00000 0.00362 0.00355 0.72724 A75 2.15956 0.00169 0.00000 0.01209 0.01199 2.17155 A76 1.51156 -0.00091 0.00000 0.01027 0.01024 1.52180 A77 1.40829 -0.00050 0.00000 -0.00144 -0.00139 1.40690 A78 1.48335 -0.00063 0.00000 0.01083 0.01082 1.49417 A79 2.07524 0.00175 0.00000 0.00292 0.00290 2.07814 A80 2.09469 0.00021 0.00000 0.00010 -0.00010 2.09459 A81 2.09048 -0.00062 0.00000 -0.00458 -0.00463 2.08585 A82 2.00717 0.00028 0.00000 -0.00630 -0.00635 2.00081 D1 -2.92639 -0.00042 0.00000 -0.00364 -0.00366 -2.93005 D2 0.48894 0.00026 0.00000 0.02675 0.02668 0.51562 D3 1.33276 -0.00117 0.00000 0.00717 0.00713 1.33990 D4 1.67445 0.00004 0.00000 0.00911 0.00906 1.68351 D5 -0.25128 -0.00066 0.00000 -0.03156 -0.03149 -0.28277 D6 -3.11914 0.00002 0.00000 -0.00118 -0.00115 -3.12029 D7 -2.27531 -0.00141 0.00000 -0.02076 -0.02070 -2.29601 D8 -1.93363 -0.00019 0.00000 -0.01882 -0.01877 -1.95240 D9 1.62645 -0.00041 0.00000 -0.00617 -0.00609 1.62036 D10 -1.24142 0.00027 0.00000 0.02422 0.02426 -1.21716 D11 -0.39759 -0.00116 0.00000 0.00464 0.00471 -0.39288 D12 -0.05591 0.00005 0.00000 0.00658 0.00663 -0.04927 D13 2.02367 0.00075 0.00000 -0.01071 -0.01070 2.01297 D14 -0.84419 0.00143 0.00000 0.01968 0.01965 -0.82455 D15 -0.00037 0.00000 0.00000 0.00010 0.00010 -0.00027 D16 0.34132 0.00122 0.00000 0.00204 0.00203 0.34334 D17 2.55496 -0.00022 0.00000 0.00240 0.00246 2.55742 D18 3.00960 0.00025 0.00000 0.00328 0.00333 3.01293 D19 -1.99276 0.00044 0.00000 0.00071 0.00072 -1.99204 D20 2.14180 0.00008 0.00000 0.01035 0.01039 2.15219 D21 0.41390 -0.00031 0.00000 -0.00815 -0.00813 0.40577 D22 0.86855 0.00016 0.00000 -0.00727 -0.00726 0.86129 D23 2.14937 0.00035 0.00000 -0.00984 -0.00987 2.13950 D24 0.00074 -0.00001 0.00000 -0.00020 -0.00020 0.00054 D25 2.08085 -0.00102 0.00000 0.00013 0.00015 2.08100 D26 2.53549 -0.00055 0.00000 0.00100 0.00102 2.53652 D27 -2.46687 -0.00036 0.00000 -0.00157 -0.00159 -2.46846 D28 1.66769 -0.00072 0.00000 0.00807 0.00808 1.67577 D29 3.09578 0.00016 0.00000 0.00243 0.00240 3.09818 D30 -2.73276 0.00063 0.00000 0.00330 0.00327 -2.72949 D31 -1.45194 0.00082 0.00000 0.00073 0.00066 -1.45128 D32 2.68262 0.00046 0.00000 0.01037 0.01033 2.69295 D33 2.01883 0.00043 0.00000 -0.00157 -0.00156 2.01727 D34 3.11913 -0.00003 0.00000 0.00099 0.00097 3.12009 D35 -0.48940 -0.00026 0.00000 -0.02679 -0.02672 -0.51612 D36 0.84402 -0.00141 0.00000 -0.01959 -0.01956 0.82446 D37 1.23977 -0.00023 0.00000 -0.02376 -0.02380 1.21597 D38 0.25130 0.00066 0.00000 0.03136 0.03128 0.28259 D39 2.92596 0.00042 0.00000 0.00357 0.00360 2.92956 D40 -2.02380 -0.00073 0.00000 0.01077 0.01076 -2.01304 D41 -1.62805 0.00045 0.00000 0.00660 0.00652 -1.62153 D42 2.27486 0.00139 0.00000 0.02061 0.02056 2.29542 D43 -1.33367 0.00115 0.00000 -0.00717 -0.00713 -1.34080 D44 -0.00024 0.00000 0.00000 0.00003 0.00003 -0.00021 D45 0.39551 0.00118 0.00000 -0.00415 -0.00421 0.39130 D46 1.93283 0.00021 0.00000 0.01876 0.01871 1.95154 D47 -1.67570 -0.00003 0.00000 -0.00902 -0.00897 -1.68468 D48 -0.34228 -0.00118 0.00000 -0.00182 -0.00181 -0.34409 D49 0.05347 0.00000 0.00000 -0.00600 -0.00605 0.04742 D50 -2.46671 -0.00041 0.00000 -0.00173 -0.00175 -2.46846 D51 -1.45173 0.00081 0.00000 0.00052 0.00045 -1.45128 D52 -1.99230 0.00043 0.00000 0.00036 0.00037 -1.99193 D53 2.14926 0.00037 0.00000 -0.00987 -0.00990 2.13936 D54 1.66770 -0.00078 0.00000 0.00808 0.00809 1.67579 D55 2.68268 0.00044 0.00000 0.01033 0.01029 2.69297 D56 2.14210 0.00006 0.00000 0.01017 0.01021 2.15232 D57 0.00048 0.00000 0.00000 -0.00006 -0.00005 0.00043 D58 2.08100 -0.00108 0.00000 0.00004 0.00007 2.08107 D59 3.09598 0.00014 0.00000 0.00230 0.00227 3.09825 D60 2.55541 -0.00024 0.00000 0.00214 0.00219 2.55760 D61 0.41378 -0.00030 0.00000 -0.00809 -0.00807 0.40571 D62 2.53574 -0.00059 0.00000 0.00083 0.00086 2.53659 D63 -2.73247 0.00063 0.00000 0.00309 0.00306 -2.72941 D64 3.01014 0.00025 0.00000 0.00293 0.00298 3.01312 D65 0.86852 0.00019 0.00000 -0.00730 -0.00729 0.86124 D66 0.94652 -0.00126 0.00000 -0.00032 -0.00031 0.94621 D67 -2.68296 -0.00047 0.00000 -0.01032 -0.01028 -2.69324 D68 -1.66811 0.00072 0.00000 -0.00790 -0.00791 -1.67602 D69 0.00074 -0.00001 0.00000 -0.00020 -0.00020 0.00054 D70 -2.14001 -0.00010 0.00000 -0.01082 -0.01086 -2.15087 D71 1.45164 -0.00083 0.00000 -0.00072 -0.00065 1.45099 D72 2.46649 0.00037 0.00000 0.00170 0.00173 2.46821 D73 -2.14784 -0.00036 0.00000 0.00940 0.00943 -2.13841 D74 1.99459 -0.00045 0.00000 -0.00122 -0.00123 1.99336 D75 -3.09743 -0.00017 0.00000 -0.00208 -0.00206 -3.09948 D76 -2.08258 0.00102 0.00000 0.00034 0.00031 -2.08227 D77 -0.41373 0.00030 0.00000 0.00803 0.00802 -0.40571 D78 -2.55448 0.00021 0.00000 -0.00258 -0.00264 -2.55712 D79 2.73089 -0.00063 0.00000 -0.00284 -0.00281 2.72808 D80 -2.53744 0.00056 0.00000 -0.00042 -0.00044 -2.53788 D81 -0.86859 -0.00016 0.00000 0.00728 0.00727 -0.86132 D82 -3.00934 -0.00025 0.00000 -0.00334 -0.00339 -3.01273 D83 -0.41390 0.00030 0.00000 0.00814 0.00813 -0.40577 D84 -0.86874 -0.00019 0.00000 0.00738 0.00737 -0.86137 D85 0.00048 0.00000 0.00000 -0.00006 -0.00005 0.00043 D86 -2.14832 -0.00037 0.00000 0.00971 0.00974 -2.13858 D87 -2.55449 0.00023 0.00000 -0.00258 -0.00263 -2.55713 D88 -3.00933 -0.00026 0.00000 -0.00334 -0.00340 -3.01273 D89 -2.14011 -0.00007 0.00000 -0.01078 -0.01082 -2.15093 D90 1.99427 -0.00044 0.00000 -0.00101 -0.00102 1.99325 D91 -3.09756 -0.00015 0.00000 -0.00199 -0.00196 -3.09952 D92 2.73079 -0.00064 0.00000 -0.00275 -0.00272 2.72806 D93 -2.68318 -0.00045 0.00000 -0.01019 -0.01014 -2.69332 D94 1.45120 -0.00081 0.00000 -0.00042 -0.00035 1.45085 D95 -2.08249 0.00108 0.00000 0.00025 0.00023 -2.08226 D96 -2.53733 0.00059 0.00000 -0.00051 -0.00053 -2.53786 D97 -1.66810 0.00078 0.00000 -0.00794 -0.00795 -1.67606 D98 2.46628 0.00041 0.00000 0.00182 0.00184 2.46812 D99 2.01739 0.00044 0.00000 -0.00119 -0.00119 2.01620 D100 0.94777 -0.00127 0.00000 -0.00070 -0.00069 0.94708 D101 -0.39728 -0.00119 0.00000 0.00445 0.00452 -0.39277 D102 -0.05569 -0.00001 0.00000 0.00647 0.00652 -0.04917 D103 1.62702 -0.00046 0.00000 -0.00647 -0.00640 1.62063 D104 -1.24074 0.00022 0.00000 0.02380 0.02384 -1.21690 D105 -0.00024 0.00000 0.00000 0.00003 0.00003 -0.00021 D106 0.34135 0.00118 0.00000 0.00204 0.00203 0.34338 D107 2.02407 0.00073 0.00000 -0.01090 -0.01089 2.01318 D108 -0.84370 0.00141 0.00000 0.01938 0.01935 -0.82435 D109 1.33217 -0.00116 0.00000 0.00756 0.00752 1.33969 D110 1.67376 0.00003 0.00000 0.00958 0.00952 1.68328 D111 -2.92671 -0.00043 0.00000 -0.00336 -0.00339 -2.93010 D112 0.48871 0.00025 0.00000 0.02691 0.02684 0.51555 D113 -2.27599 -0.00139 0.00000 -0.02034 -0.02028 -2.29627 D114 -1.93440 -0.00020 0.00000 -0.01833 -0.01828 -1.95268 D115 -0.25168 -0.00066 0.00000 -0.03127 -0.03120 -0.28288 D116 -3.11944 0.00003 0.00000 -0.00099 -0.00096 -3.12041 D117 -0.00037 0.00000 0.00000 0.00010 0.00010 -0.00027 D118 0.39543 0.00116 0.00000 -0.00412 -0.00418 0.39125 D119 2.27468 0.00141 0.00000 0.02081 0.02076 2.29543 D120 -1.33395 0.00117 0.00000 -0.00691 -0.00687 -1.34081 D121 -0.34237 -0.00121 0.00000 -0.00177 -0.00176 -0.34413 D122 0.05343 -0.00006 0.00000 -0.00599 -0.00604 0.04739 D123 1.93268 0.00019 0.00000 0.01894 0.01889 1.95157 D124 -1.67595 -0.00005 0.00000 -0.00878 -0.00873 -1.68467 D125 0.84364 -0.00143 0.00000 -0.01940 -0.01937 0.82427 D126 1.23943 -0.00027 0.00000 -0.02362 -0.02365 1.21579 D127 3.11868 -0.00002 0.00000 0.00131 0.00129 3.11997 D128 -0.48994 -0.00026 0.00000 -0.02641 -0.02634 -0.51628 D129 -2.02413 -0.00075 0.00000 0.01088 0.01087 -2.01326 D130 -1.62834 0.00041 0.00000 0.00667 0.00659 -1.62174 D131 0.25091 0.00066 0.00000 0.03160 0.03153 0.28244 D132 2.92547 0.00042 0.00000 0.00388 0.00390 2.92938 Item Value Threshold Converged? Maximum Force 0.010204 0.000450 NO RMS Force 0.002069 0.000300 NO Maximum Displacement 0.041160 0.001800 NO RMS Displacement 0.009352 0.001200 NO Predicted change in Energy=-2.050448D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070605 -1.220068 -0.250122 2 1 0 0.895492 -1.289564 -1.319205 3 1 0 1.372867 -2.151519 0.220946 4 6 0 1.456179 -0.000848 0.304666 5 1 0 1.818457 -0.001355 1.332586 6 6 0 1.071954 1.219125 -0.249474 7 1 0 1.375151 2.149928 0.222274 8 1 0 0.897369 1.289537 -1.318574 9 6 0 -1.071776 -1.218988 0.250082 10 1 0 -0.896464 -1.288634 1.319118 11 1 0 -1.375113 -2.150169 -0.220818 12 6 0 -1.456247 0.000612 -0.304610 13 1 0 -1.818749 0.000513 -1.332449 14 6 0 -1.070680 1.220191 0.249499 15 1 0 -1.372941 2.151308 -0.222233 16 1 0 -0.895961 1.290388 1.318599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085556 0.000000 3 H 1.086677 1.828365 0.000000 4 C 1.393899 2.147584 2.153911 0.000000 5 H 2.132957 3.089230 2.461198 1.089892 0.000000 6 C 2.439193 2.732944 3.416589 1.393927 2.133014 7 H 3.416545 3.799518 4.301448 2.153879 2.461165 8 H 2.733078 2.579101 3.799616 2.147619 3.089248 9 C 2.200000 2.517495 2.616627 2.806671 3.317814 10 H 2.517256 3.189334 2.664661 2.867479 3.004674 11 H 2.616769 2.665096 2.783262 3.593317 4.150826 12 C 2.806779 2.867862 3.593294 2.975474 3.661161 13 H 3.318075 3.005258 4.150987 3.661326 4.509067 14 C 3.284750 3.553242 4.164152 2.806955 3.318488 15 H 4.163877 4.264826 5.123494 3.593511 4.151680 16 H 3.553963 4.101641 4.266045 2.868433 3.006136 6 7 8 9 10 6 C 0.000000 7 H 1.086678 0.000000 8 H 1.085547 1.828322 0.000000 9 C 3.284742 4.163871 3.553999 0.000000 10 H 3.553028 4.264624 4.101490 1.085552 0.000000 11 H 4.164265 5.123585 4.266242 1.086673 1.828319 12 C 2.807065 3.593603 2.868616 1.393889 2.147558 13 H 3.318737 4.151886 3.006505 2.132970 3.089227 14 C 2.199967 2.616723 2.517316 2.439180 2.732881 15 H 2.616720 2.783810 2.664380 3.416531 3.799474 16 H 2.517264 2.664336 3.189155 2.733058 2.579022 11 12 13 14 15 11 H 0.000000 12 C 2.153942 0.000000 13 H 2.461295 1.089891 0.000000 14 C 3.416608 1.393941 2.133022 0.000000 15 H 4.301479 2.153885 2.461148 1.086680 0.000000 16 H 3.799582 2.147614 3.089235 1.085555 1.828348 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070158 -1.219548 -0.254572 2 1 0 0.890639 -1.289139 -1.322918 3 1 0 1.374839 -2.150844 0.215241 4 6 0 1.457425 -0.000132 0.298603 5 1 0 1.823971 -0.000451 1.325009 6 6 0 1.070293 1.219645 -0.253942 7 1 0 1.374983 2.150603 0.216537 8 1 0 0.891233 1.289962 -1.322308 9 6 0 -1.070126 -1.219534 0.254529 10 1 0 -0.890340 -1.289084 1.322827 11 1 0 -1.374952 -2.150869 -0.215103 12 6 0 -1.457507 -0.000129 -0.298567 13 1 0 -1.824277 -0.000417 -1.324892 14 6 0 -1.070249 1.219646 0.253928 15 1 0 -1.374933 2.150609 -0.216549 16 1 0 -0.891125 1.289938 1.322292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4822486 3.6226650 2.2946052 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8597823656 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554030423 A.U. after 10 cycles Convg = 0.9732D-08 -V/T = 2.0103 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 -0.006523502 -0.000114406 0.001991794 2 1 0.000195761 -0.000131641 -0.000511919 3 1 0.000401376 -0.000415625 0.000035802 4 6 0.001621784 0.000001950 -0.000885205 5 1 -0.000105444 0.000002647 0.000555137 6 6 -0.006531908 0.000116944 0.001989023 7 1 0.000398333 0.000417627 0.000035811 8 1 0.000194164 0.000125201 -0.000518405 9 6 0.006524400 -0.000127990 -0.001978384 10 1 -0.000202527 -0.000130432 0.000516620 11 1 -0.000399336 -0.000415074 -0.000045305 12 6 -0.001614221 0.000018346 0.000876779 13 1 0.000107631 0.000000148 -0.000556124 14 6 0.006527675 0.000104956 -0.001985723 15 1 -0.000400317 0.000417814 -0.000031876 16 1 -0.000193869 0.000129536 0.000511976 ------------------------------------------------------------------- Cartesian Forces: Max 0.006531908 RMS 0.002022190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001397852 RMS 0.000297280 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.09D-03 DEPred=-2.05D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5752D-01 Trust test= 1.02D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00081 0.00348 0.00518 0.00522 0.00597 Eigenvalues --- 0.00620 0.00877 0.00898 0.01028 0.01049 Eigenvalues --- 0.01128 0.01147 0.01187 0.01492 0.01511 Eigenvalues --- 0.01557 0.01715 0.02221 0.02695 0.03133 Eigenvalues --- 0.03160 0.04296 0.05394 0.05433 0.05960 Eigenvalues --- 0.07183 0.21834 0.24042 0.24105 0.25046 Eigenvalues --- 0.25848 0.27197 0.27272 0.27982 0.30454 Eigenvalues --- 0.31118 0.31447 0.31941 0.37828 0.38148 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.05431868D-05 EMin= 8.08756432D-04 Quartic linear search produced a step of 0.09080. Iteration 1 RMS(Cart)= 0.00244220 RMS(Int)= 0.00001791 Iteration 2 RMS(Cart)= 0.00000797 RMS(Int)= 0.00001450 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001450 Iteration 1 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05140 0.00053 0.00217 -0.00062 0.00156 2.05297 R2 2.05352 0.00066 0.00213 -0.00057 0.00156 2.05509 R3 2.63409 0.00072 0.00216 -0.00016 0.00201 2.63610 R4 4.15740 -0.00140 0.00000 0.00000 0.00000 4.15739 R5 4.75692 -0.00058 0.00085 0.00532 0.00617 4.76309 R6 4.94498 -0.00059 0.00327 0.00688 0.01016 4.95514 R7 5.30404 -0.00051 0.00346 0.00711 0.01057 5.31461 R8 4.75738 -0.00056 0.00079 0.00488 0.00567 4.76304 R9 5.41947 -0.00005 0.00401 0.01755 0.02156 5.44104 R10 4.94471 -0.00058 0.00331 0.00714 0.01048 4.95519 R11 2.05960 0.00050 0.00238 -0.00078 0.00160 2.06120 R12 2.63414 0.00071 0.00215 -0.00020 0.00196 2.63611 R13 5.30384 -0.00053 0.00345 0.00732 0.01077 5.31461 R14 5.41875 -0.00005 0.00407 0.01826 0.02233 5.44108 R15 5.30438 -0.00051 0.00347 0.00652 0.00998 5.31435 R16 5.42055 -0.00006 0.00400 0.01589 0.01989 5.44045 R17 2.05352 0.00067 0.00213 -0.00058 0.00156 2.05508 R18 2.05139 0.00053 0.00218 -0.00060 0.00158 2.05297 R19 5.30458 -0.00053 0.00341 0.00634 0.00974 5.31432 R20 4.15734 -0.00140 0.00000 0.00000 0.00000 4.15733 R21 4.94488 -0.00058 0.00330 0.00687 0.01019 4.95507 R22 4.75694 -0.00056 0.00080 0.00545 0.00625 4.76319 R23 4.94489 -0.00059 0.00326 0.00687 0.01015 4.95504 R24 5.42090 -0.00006 0.00395 0.01559 0.01955 5.44044 R25 4.75704 -0.00058 0.00082 0.00536 0.00618 4.76321 R26 2.05140 0.00053 0.00217 -0.00061 0.00157 2.05297 R27 2.05351 0.00067 0.00214 -0.00057 0.00157 2.05508 R28 2.63407 0.00072 0.00218 -0.00016 0.00203 2.63610 R29 2.05960 0.00050 0.00238 -0.00078 0.00160 2.06120 R30 2.63417 0.00072 0.00215 -0.00022 0.00194 2.63610 R31 2.05353 0.00066 0.00213 -0.00058 0.00155 2.05508 R32 2.05140 0.00053 0.00217 -0.00061 0.00157 2.05297 A1 2.00084 -0.00007 -0.00058 -0.00239 -0.00301 1.99783 A2 2.08586 -0.00010 -0.00042 -0.00042 -0.00087 2.08499 A3 2.07846 0.00042 0.00025 0.00170 0.00193 2.08039 A4 1.40758 0.00013 -0.00015 0.00132 0.00119 1.40877 A5 2.09470 -0.00010 -0.00002 -0.00238 -0.00244 2.09226 A6 1.49450 0.00006 0.00097 0.00253 0.00352 1.49802 A7 1.52123 0.00008 0.00096 0.00628 0.00723 1.52846 A8 2.25442 0.00038 0.00125 0.00313 0.00438 2.25880 A9 2.17120 0.00030 0.00110 0.00248 0.00356 2.17476 A10 1.44683 -0.00001 0.00060 0.00217 0.00277 1.44960 A11 0.72723 0.00029 0.00032 -0.00176 -0.00146 0.72577 A12 0.82365 0.00032 0.00028 -0.00137 -0.00110 0.82255 A13 0.81397 0.00032 0.00022 -0.00191 -0.00170 0.81227 A14 2.05660 -0.00001 -0.00040 -0.00209 -0.00253 2.05407 A15 2.13064 -0.00007 0.00015 0.00130 0.00140 2.13204 A16 1.69477 0.00001 -0.00060 -0.00217 -0.00277 1.69200 A17 1.88347 0.00002 -0.00071 -0.00348 -0.00419 1.87928 A18 2.05665 0.00000 -0.00042 -0.00214 -0.00260 2.05405 A19 1.89392 0.00002 -0.00034 -0.00300 -0.00336 1.89056 A20 1.50961 -0.00010 -0.00048 -0.00187 -0.00236 1.50724 A21 1.89438 0.00002 -0.00036 -0.00366 -0.00403 1.89035 A22 1.51016 -0.00009 -0.00050 -0.00265 -0.00316 1.50700 A23 1.69497 0.00000 -0.00061 -0.00247 -0.00308 1.69188 A24 1.88341 0.00003 -0.00072 -0.00339 -0.00411 1.87930 A25 0.89899 0.00034 0.00020 -0.00097 -0.00078 0.89821 A26 1.00471 0.00033 0.00028 -0.00113 -0.00086 1.00385 A27 1.00478 0.00035 0.00028 -0.00121 -0.00094 1.00384 A28 0.93270 0.00027 0.00026 -0.00048 -0.00023 0.93247 A29 2.09460 -0.00010 -0.00001 -0.00225 -0.00231 2.09229 A30 2.08589 -0.00005 -0.00044 -0.00046 -0.00093 2.08496 A31 1.44663 0.00000 0.00062 0.00246 0.00307 1.44970 A32 2.17146 0.00031 0.00111 0.00213 0.00322 2.17467 A33 2.00078 -0.00010 -0.00056 -0.00233 -0.00293 1.99785 A34 2.25447 0.00038 0.00122 0.00312 0.00434 2.25880 A35 1.52181 0.00008 0.00091 0.00551 0.00642 1.52823 A36 1.49417 0.00007 0.00095 0.00304 0.00401 1.49818 A37 1.40694 0.00011 -0.00011 0.00223 0.00213 1.40907 A38 2.07822 0.00040 0.00027 0.00207 0.00233 2.08054 A39 0.81390 0.00032 0.00022 -0.00180 -0.00159 0.81231 A40 0.82361 0.00031 0.00028 -0.00131 -0.00104 0.82257 A41 0.72725 0.00029 0.00031 -0.00178 -0.00148 0.72578 A42 0.72725 0.00029 0.00031 -0.00177 -0.00147 0.72577 A43 0.82365 0.00031 0.00028 -0.00137 -0.00110 0.82255 A44 2.07816 0.00041 0.00029 0.00200 0.00227 2.08042 A45 1.49471 0.00007 0.00093 0.00233 0.00328 1.49799 A46 0.81399 0.00032 0.00022 -0.00194 -0.00173 0.81227 A47 1.40729 0.00011 -0.00011 0.00160 0.00150 1.40879 A48 1.52136 0.00008 0.00093 0.00615 0.00708 1.52844 A49 2.17134 0.00031 0.00109 0.00235 0.00342 2.17475 A50 2.25462 0.00038 0.00122 0.00294 0.00415 2.25877 A51 1.44691 0.00000 0.00060 0.00210 0.00269 1.44960 A52 2.00078 -0.00010 -0.00057 -0.00233 -0.00295 1.99783 A53 2.08584 -0.00005 -0.00041 -0.00041 -0.00086 2.08498 A54 2.09477 -0.00010 -0.00003 -0.00243 -0.00250 2.09227 A55 0.89896 0.00034 0.00021 -0.00094 -0.00074 0.89821 A56 1.00467 0.00035 0.00028 -0.00108 -0.00081 1.00385 A57 1.89410 0.00002 -0.00036 -0.00318 -0.00355 1.89055 A58 1.69489 0.00001 -0.00060 -0.00240 -0.00299 1.69189 A59 1.00471 0.00033 0.00029 -0.00114 -0.00087 1.00384 A60 0.93263 0.00027 0.00026 -0.00041 -0.00015 0.93247 A61 1.50982 -0.00009 -0.00050 -0.00209 -0.00260 1.50723 A62 1.88327 0.00002 -0.00069 -0.00326 -0.00396 1.87931 A63 1.69468 0.00000 -0.00060 -0.00208 -0.00268 1.69200 A64 1.89455 0.00002 -0.00036 -0.00382 -0.00420 1.89034 A65 1.88335 0.00003 -0.00071 -0.00336 -0.00407 1.87928 A66 1.51035 -0.00010 -0.00051 -0.00283 -0.00336 1.50699 A67 2.05663 0.00000 -0.00041 -0.00212 -0.00257 2.05406 A68 2.13062 -0.00007 0.00015 0.00132 0.00143 2.13204 A69 2.05665 -0.00001 -0.00041 -0.00215 -0.00259 2.05405 A70 0.81391 0.00032 0.00022 -0.00182 -0.00160 0.81231 A71 0.82363 0.00032 0.00027 -0.00133 -0.00106 0.82256 A72 1.44670 -0.00001 0.00060 0.00239 0.00299 1.44969 A73 2.25449 0.00038 0.00124 0.00309 0.00433 2.25882 A74 0.72724 0.00029 0.00032 -0.00177 -0.00146 0.72578 A75 2.17155 0.00030 0.00109 0.00205 0.00312 2.17467 A76 1.52180 0.00008 0.00093 0.00551 0.00644 1.52824 A77 1.40690 0.00013 -0.00013 0.00228 0.00216 1.40906 A78 1.49417 0.00006 0.00098 0.00303 0.00403 1.49820 A79 2.07814 0.00042 0.00026 0.00213 0.00239 2.08053 A80 2.09459 -0.00010 -0.00001 -0.00224 -0.00229 2.09229 A81 2.08585 -0.00009 -0.00042 -0.00044 -0.00089 2.08496 A82 2.00081 -0.00007 -0.00058 -0.00235 -0.00296 1.99785 D1 -2.93005 0.00022 -0.00033 0.00181 0.00147 -2.92858 D2 0.51562 0.00055 0.00242 0.01327 0.01569 0.53131 D3 1.33990 0.00019 0.00065 0.00838 0.00902 1.34892 D4 1.68351 0.00032 0.00082 0.00770 0.00851 1.69202 D5 -0.28277 -0.00039 -0.00286 -0.01060 -0.01344 -0.29621 D6 -3.12029 -0.00006 -0.00010 0.00087 0.00079 -3.11950 D7 -2.29601 -0.00042 -0.00188 -0.00402 -0.00589 -2.30190 D8 -1.95240 -0.00028 -0.00170 -0.00470 -0.00639 -1.95879 D9 1.62036 -0.00010 -0.00055 -0.00140 -0.00194 1.61841 D10 -1.21716 0.00023 0.00220 0.01006 0.01228 -1.20488 D11 -0.39288 -0.00013 0.00043 0.00517 0.00561 -0.38728 D12 -0.04927 0.00001 0.00060 0.00450 0.00510 -0.04417 D13 2.01297 0.00003 -0.00097 -0.00621 -0.00718 2.00579 D14 -0.82455 0.00036 0.00178 0.00525 0.00705 -0.81750 D15 -0.00027 0.00000 0.00001 0.00036 0.00037 0.00010 D16 0.34334 0.00013 0.00018 -0.00031 -0.00013 0.34321 D17 2.55742 -0.00007 0.00022 -0.00271 -0.00249 2.55493 D18 3.01293 -0.00004 0.00030 -0.00363 -0.00332 3.00961 D19 -1.99204 0.00001 0.00007 -0.00548 -0.00541 -1.99745 D20 2.15219 0.00001 0.00094 -0.00079 0.00015 2.15234 D21 0.40577 -0.00008 -0.00074 -0.00266 -0.00339 0.40238 D22 0.86129 -0.00004 -0.00066 -0.00357 -0.00423 0.85706 D23 2.13950 0.00000 -0.00090 -0.00542 -0.00632 2.13318 D24 0.00054 0.00000 -0.00002 -0.00073 -0.00075 -0.00021 D25 2.08100 -0.00008 0.00001 0.00377 0.00379 2.08479 D26 2.53652 -0.00004 0.00009 0.00286 0.00296 2.53947 D27 -2.46846 0.00000 -0.00014 0.00101 0.00086 -2.46759 D28 1.67577 0.00000 0.00073 0.00570 0.00643 1.68220 D29 3.09818 0.00002 0.00022 0.00289 0.00310 3.10128 D30 -2.72949 0.00005 0.00030 0.00197 0.00226 -2.72723 D31 -1.45128 0.00010 0.00006 0.00013 0.00017 -1.45111 D32 2.69295 0.00010 0.00094 0.00481 0.00574 2.69869 D33 2.01727 0.00005 -0.00014 -0.00373 -0.00388 2.01339 D34 3.12009 0.00006 0.00009 -0.00053 -0.00046 3.11963 D35 -0.51612 -0.00055 -0.00243 -0.01260 -0.01502 -0.53114 D36 0.82446 -0.00036 -0.00178 -0.00513 -0.00692 0.81754 D37 1.21597 -0.00022 -0.00216 -0.00840 -0.01058 1.20540 D38 0.28259 0.00039 0.00284 0.01093 0.01375 0.29633 D39 2.92956 -0.00022 0.00033 -0.00114 -0.00081 2.92875 D40 -2.01304 -0.00002 0.00098 0.00632 0.00729 -2.00575 D41 -1.62153 0.00011 0.00059 0.00305 0.00363 -1.61790 D42 2.29542 0.00041 0.00187 0.00492 0.00677 2.30219 D43 -1.34080 -0.00019 -0.00065 -0.00715 -0.00778 -1.34858 D44 -0.00021 0.00000 0.00000 0.00031 0.00032 0.00010 D45 0.39130 0.00014 -0.00038 -0.00296 -0.00334 0.38796 D46 1.95154 0.00029 0.00170 0.00598 0.00767 1.95921 D47 -1.68468 -0.00032 -0.00081 -0.00609 -0.00689 -1.69156 D48 -0.34409 -0.00013 -0.00016 0.00138 0.00121 -0.34288 D49 0.04742 0.00001 -0.00055 -0.00189 -0.00244 0.04498 D50 -2.46846 -0.00001 -0.00016 0.00102 0.00086 -2.46760 D51 -1.45128 0.00010 0.00004 0.00015 0.00017 -1.45111 D52 -1.99193 0.00000 0.00003 -0.00555 -0.00552 -1.99745 D53 2.13936 0.00000 -0.00090 -0.00529 -0.00619 2.13318 D54 1.67579 -0.00001 0.00073 0.00568 0.00642 1.68220 D55 2.69297 0.00009 0.00093 0.00480 0.00572 2.69869 D56 2.15232 0.00000 0.00093 -0.00089 0.00003 2.15235 D57 0.00043 0.00000 0.00000 -0.00063 -0.00064 -0.00021 D58 2.08107 -0.00009 0.00001 0.00371 0.00372 2.08479 D59 3.09825 0.00001 0.00021 0.00283 0.00303 3.10128 D60 2.55760 -0.00008 0.00020 -0.00287 -0.00266 2.55494 D61 0.40571 -0.00008 -0.00073 -0.00260 -0.00333 0.40238 D62 2.53659 -0.00005 0.00008 0.00279 0.00287 2.53947 D63 -2.72941 0.00005 0.00028 0.00191 0.00218 -2.72723 D64 3.01312 -0.00004 0.00027 -0.00379 -0.00351 3.00961 D65 0.86124 -0.00004 -0.00066 -0.00352 -0.00418 0.85705 D66 0.94621 -0.00023 -0.00003 0.00228 0.00226 0.94847 D67 -2.69324 -0.00010 -0.00093 -0.00440 -0.00532 -2.69855 D68 -1.67602 0.00000 -0.00072 -0.00535 -0.00607 -1.68209 D69 0.00054 0.00000 -0.00002 -0.00073 -0.00075 -0.00021 D70 -2.15087 -0.00001 -0.00099 -0.00104 -0.00203 -2.15290 D71 1.45099 -0.00010 -0.00006 0.00029 0.00025 1.45124 D72 2.46821 0.00000 0.00016 -0.00066 -0.00050 2.46771 D73 -2.13841 0.00000 0.00086 0.00396 0.00481 -2.13360 D74 1.99336 -0.00001 -0.00011 0.00364 0.00353 1.99689 D75 -3.09948 -0.00002 -0.00019 -0.00105 -0.00123 -3.10072 D76 -2.08227 0.00008 0.00003 -0.00201 -0.00198 -2.08425 D77 -0.40571 0.00008 0.00073 0.00261 0.00333 -0.40237 D78 -2.55712 0.00007 -0.00024 0.00230 0.00205 -2.55506 D79 2.72808 -0.00005 -0.00026 -0.00001 -0.00025 2.72783 D80 -2.53788 0.00004 -0.00004 -0.00096 -0.00100 -2.53889 D81 -0.86132 0.00004 0.00066 0.00366 0.00431 -0.85701 D82 -3.01273 0.00004 -0.00031 0.00335 0.00303 -3.00970 D83 -0.40577 0.00008 0.00074 0.00267 0.00340 -0.40237 D84 -0.86137 0.00004 0.00067 0.00370 0.00436 -0.85701 D85 0.00043 0.00000 0.00000 -0.00063 -0.00064 -0.00021 D86 -2.13858 0.00000 0.00088 0.00411 0.00500 -2.13359 D87 -2.55713 0.00008 -0.00024 0.00231 0.00207 -2.55506 D88 -3.01273 0.00004 -0.00031 0.00334 0.00303 -3.00970 D89 -2.15093 0.00000 -0.00098 -0.00099 -0.00197 -2.15290 D90 1.99325 -0.00001 -0.00009 0.00375 0.00366 1.99691 D91 -3.09952 -0.00001 -0.00018 -0.00102 -0.00119 -3.10071 D92 2.72806 -0.00005 -0.00025 0.00001 -0.00023 2.72784 D93 -2.69332 -0.00009 -0.00092 -0.00432 -0.00523 -2.69855 D94 1.45085 -0.00010 -0.00003 0.00042 0.00040 1.45126 D95 -2.08226 0.00009 0.00002 -0.00201 -0.00199 -2.08425 D96 -2.53786 0.00005 -0.00005 -0.00098 -0.00103 -2.53889 D97 -1.67606 0.00001 -0.00072 -0.00531 -0.00603 -1.68209 D98 2.46812 0.00001 0.00017 -0.00057 -0.00040 2.46772 D99 2.01620 0.00006 -0.00011 -0.00221 -0.00233 2.01388 D100 0.94708 -0.00023 -0.00006 0.00101 0.00096 0.94803 D101 -0.39277 -0.00013 0.00041 0.00507 0.00549 -0.38728 D102 -0.04917 -0.00001 0.00059 0.00441 0.00500 -0.04417 D103 1.62063 -0.00011 -0.00058 -0.00166 -0.00223 1.61840 D104 -1.21690 0.00022 0.00216 0.00984 0.01202 -1.20489 D105 -0.00021 0.00000 0.00000 0.00031 0.00032 0.00010 D106 0.34338 0.00013 0.00018 -0.00035 -0.00017 0.34321 D107 2.01318 0.00002 -0.00099 -0.00642 -0.00740 2.00578 D108 -0.82435 0.00036 0.00176 0.00508 0.00684 -0.81751 D109 1.33969 0.00019 0.00068 0.00858 0.00926 1.34895 D110 1.68328 0.00032 0.00086 0.00792 0.00877 1.69205 D111 -2.93010 0.00022 -0.00031 0.00185 0.00154 -2.92856 D112 0.51555 0.00055 0.00244 0.01335 0.01578 0.53134 D113 -2.29627 -0.00041 -0.00184 -0.00377 -0.00560 -2.30187 D114 -1.95268 -0.00029 -0.00166 -0.00444 -0.00609 -1.95877 D115 -0.28288 -0.00039 -0.00283 -0.01051 -0.01332 -0.29619 D116 -3.12041 -0.00006 -0.00009 0.00099 0.00093 -3.11948 D117 -0.00027 0.00000 0.00001 0.00036 0.00037 0.00010 D118 0.39125 0.00013 -0.00038 -0.00291 -0.00329 0.38796 D119 2.29543 0.00042 0.00188 0.00490 0.00677 2.30220 D120 -1.34081 -0.00019 -0.00062 -0.00714 -0.00775 -1.34856 D121 -0.34413 -0.00013 -0.00016 0.00141 0.00125 -0.34288 D122 0.04739 0.00000 -0.00055 -0.00187 -0.00242 0.04497 D123 1.95157 0.00028 0.00172 0.00595 0.00765 1.95922 D124 -1.68467 -0.00032 -0.00079 -0.00609 -0.00687 -1.69154 D125 0.82427 -0.00036 -0.00176 -0.00495 -0.00672 0.81755 D126 1.21579 -0.00023 -0.00215 -0.00823 -0.01039 1.20540 D127 3.11997 0.00006 0.00012 -0.00041 -0.00032 3.11965 D128 -0.51628 -0.00055 -0.00239 -0.01245 -0.01484 -0.53112 D129 -2.01326 -0.00003 0.00099 0.00654 0.00752 -2.00574 D130 -1.62174 0.00010 0.00060 0.00326 0.00385 -1.61789 D131 0.28244 0.00039 0.00286 0.01108 0.01392 0.29636 D132 2.92938 -0.00022 0.00035 -0.00096 -0.00060 2.92878 Item Value Threshold Converged? Maximum Force 0.000496 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.011618 0.001800 NO RMS Displacement 0.002442 0.001200 NO Predicted change in Energy=-3.560229D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070866 -1.221512 -0.248879 2 1 0 0.899822 -1.294841 -1.319203 3 1 0 1.379015 -2.151700 0.222780 4 6 0 1.461457 -0.000649 0.301440 5 1 0 1.820724 -0.000692 1.331314 6 6 0 1.072009 1.220463 -0.249151 7 1 0 1.381114 2.150482 0.222208 8 1 0 0.900887 1.293642 -1.319474 9 6 0 -1.072075 -1.220432 0.248908 10 1 0 -0.901134 -1.293940 1.319237 11 1 0 -1.381136 -2.150308 -0.222761 12 6 0 -1.461435 0.000828 -0.301403 13 1 0 -1.820691 0.001145 -1.331281 14 6 0 -1.070769 1.221546 0.249193 15 1 0 -1.378952 2.151877 -0.222155 16 1 0 -0.899560 1.294547 1.319515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086383 0.000000 3 H 1.087505 1.827989 0.000000 4 C 1.394962 2.148686 2.154067 0.000000 5 H 2.133002 3.090003 2.459835 1.090740 0.000000 6 C 2.441975 2.738871 3.418838 1.394967 2.132993 7 H 3.418848 3.804976 4.302182 2.154089 2.459862 8 H 2.738808 2.588483 3.804936 2.148672 3.089996 9 C 2.199997 2.520493 2.622171 2.812368 3.320790 10 H 2.520520 3.194497 2.671526 2.879297 3.013494 11 H 2.622148 2.671475 2.795880 3.602244 4.157873 12 C 2.812370 2.879272 3.602263 2.984413 3.665833 13 H 3.320781 3.013455 4.157879 3.665825 4.511021 14 C 3.286824 3.560239 4.169044 2.812234 3.320479 15 H 4.169182 4.275066 5.130801 3.602144 4.157492 16 H 3.559915 4.111634 4.274500 2.878960 3.012926 6 7 8 9 10 6 C 0.000000 7 H 1.087502 0.000000 8 H 1.086384 1.827998 0.000000 9 C 3.286811 4.169161 3.559912 0.000000 10 H 3.560247 4.275064 4.111649 1.086383 0.000000 11 H 4.169019 5.130772 4.274483 1.087502 1.827984 12 C 2.812220 3.602120 2.878959 1.394963 2.148682 13 H 3.320460 4.157467 3.012918 2.132996 3.089996 14 C 2.199965 2.622095 2.520584 2.441978 2.738876 15 H 2.622112 2.795608 2.671768 3.418851 3.804978 16 H 2.520572 2.671737 3.194663 2.738810 2.588488 11 12 13 14 15 11 H 0.000000 12 C 2.154071 0.000000 13 H 2.459832 1.090739 0.000000 14 C 3.418840 1.394965 2.132993 0.000000 15 H 4.302186 2.154088 2.459866 1.087503 0.000000 16 H 3.804939 2.148671 3.089998 1.086384 1.827998 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070598 1.220985 0.252752 2 1 0 0.895736 1.294407 1.322453 3 1 0 1.380935 2.151007 -0.217795 4 6 0 1.462525 -0.000087 -0.296153 5 1 0 1.825501 -0.000237 -1.324726 6 6 0 1.070451 -1.220991 0.253032 7 1 0 1.380762 -2.151175 -0.217208 8 1 0 0.895435 -1.294076 1.322732 9 6 0 -1.070536 1.221033 -0.252754 10 1 0 -0.895701 1.294447 -1.322460 11 1 0 -1.380804 2.151074 0.217797 12 6 0 -1.462521 -0.000020 0.296153 13 1 0 -1.825486 -0.000143 1.324729 14 6 0 -1.070517 -1.220945 -0.253030 15 1 0 -1.380888 -2.151112 0.217206 16 1 0 -0.895491 -1.294041 -1.322728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4761661 3.6114972 2.2871725 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6158122489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.554066063 A.U. after 12 cycles Convg = 0.7460D-08 -V/T = 2.0104 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 -0.005878814 -0.000039070 0.001357446 2 1 -0.000028081 0.000018706 -0.000017096 3 1 -0.000036065 -0.000006224 -0.000009268 4 6 -0.000054844 0.000000755 0.000024928 5 1 0.000027150 -0.000000861 -0.000003886 6 6 -0.005882512 0.000043127 0.001365259 7 1 -0.000033974 0.000006487 -0.000008059 8 1 -0.000029158 -0.000015665 -0.000016188 9 6 0.005879318 -0.000044535 -0.001355350 10 1 0.000029604 0.000018572 0.000017187 11 1 0.000034441 -0.000006827 0.000008360 12 6 0.000053639 -0.000001792 -0.000026512 13 1 -0.000027402 0.000000096 0.000003719 14 6 0.005883429 0.000036924 -0.001364922 15 1 0.000034964 0.000006099 0.000007827 16 1 0.000028305 -0.000015792 0.000016557 ------------------------------------------------------------------- Cartesian Forces: Max 0.005883429 RMS 0.001742714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001271345 RMS 0.000250857 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.56D-05 DEPred=-3.56D-05 R= 1.00D+00 SS= 1.41D+00 RLast= 8.94D-02 DXNew= 8.4853D-01 2.6808D-01 Trust test= 1.00D+00 RLast= 8.94D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00081 0.00348 0.00522 0.00523 0.00596 Eigenvalues --- 0.00620 0.00877 0.00898 0.01036 0.01049 Eigenvalues --- 0.01128 0.01147 0.01189 0.01492 0.01511 Eigenvalues --- 0.01533 0.01715 0.02220 0.02694 0.03133 Eigenvalues --- 0.03160 0.04297 0.05394 0.05432 0.05960 Eigenvalues --- 0.07177 0.21831 0.24041 0.24104 0.24995 Eigenvalues --- 0.25835 0.27195 0.27269 0.27770 0.30441 Eigenvalues --- 0.31009 0.31443 0.31938 0.37775 0.38148 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.24046119D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95154 0.04846 Iteration 1 RMS(Cart)= 0.00027363 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05297 0.00022 -0.00008 0.00010 0.00002 2.05299 R2 2.05509 0.00033 -0.00008 0.00004 -0.00004 2.05505 R3 2.63610 0.00037 -0.00010 0.00012 0.00002 2.63612 R4 4.15739 -0.00127 0.00000 0.00000 0.00001 4.15740 R5 4.76309 -0.00062 -0.00030 0.00002 -0.00028 4.76281 R6 4.95514 -0.00075 -0.00049 -0.00047 -0.00096 4.95418 R7 5.31461 -0.00071 -0.00051 0.00006 -0.00045 5.31416 R8 4.76304 -0.00060 -0.00027 0.00004 -0.00023 4.76281 R9 5.44104 -0.00030 -0.00104 -0.00057 -0.00162 5.43942 R10 4.95519 -0.00075 -0.00051 -0.00050 -0.00101 4.95418 R11 2.06120 0.00001 -0.00008 0.00010 0.00002 2.06122 R12 2.63611 0.00036 -0.00010 0.00012 0.00003 2.63613 R13 5.31461 -0.00073 -0.00052 0.00007 -0.00045 5.31416 R14 5.44108 -0.00030 -0.00108 -0.00058 -0.00166 5.43942 R15 5.31435 -0.00071 -0.00048 0.00035 -0.00013 5.31422 R16 5.44045 -0.00030 -0.00096 0.00016 -0.00080 5.43965 R17 2.05508 0.00033 -0.00008 0.00004 -0.00003 2.05505 R18 2.05297 0.00022 -0.00008 0.00010 0.00002 2.05299 R19 5.31432 -0.00073 -0.00047 0.00036 -0.00010 5.31422 R20 4.15733 -0.00127 0.00000 0.00000 0.00001 4.15734 R21 4.95507 -0.00075 -0.00049 -0.00043 -0.00092 4.95416 R22 4.76319 -0.00060 -0.00030 -0.00015 -0.00045 4.76274 R23 4.95504 -0.00075 -0.00049 -0.00040 -0.00088 4.95416 R24 5.44044 -0.00030 -0.00095 0.00015 -0.00079 5.43965 R25 4.76321 -0.00062 -0.00030 -0.00018 -0.00047 4.76274 R26 2.05297 0.00022 -0.00008 0.00010 0.00002 2.05299 R27 2.05508 0.00033 -0.00008 0.00004 -0.00004 2.05505 R28 2.63610 0.00037 -0.00010 0.00012 0.00002 2.63612 R29 2.06120 0.00001 -0.00008 0.00010 0.00002 2.06122 R30 2.63610 0.00037 -0.00009 0.00013 0.00003 2.63613 R31 2.05508 0.00033 -0.00008 0.00004 -0.00003 2.05505 R32 2.05297 0.00022 -0.00008 0.00010 0.00002 2.05299 A1 1.99783 -0.00005 0.00015 0.00005 0.00019 1.99803 A2 2.08499 -0.00006 0.00004 -0.00022 -0.00018 2.08481 A3 2.08039 0.00035 -0.00009 0.00008 -0.00001 2.08038 A4 1.40877 0.00015 -0.00006 0.00028 0.00022 1.40898 A5 2.09226 -0.00010 0.00012 0.00032 0.00044 2.09270 A6 1.49802 0.00005 -0.00017 0.00003 -0.00014 1.49788 A7 1.52846 0.00008 -0.00035 -0.00065 -0.00100 1.52746 A8 2.25880 0.00028 -0.00021 -0.00027 -0.00048 2.25831 A9 2.17476 0.00020 -0.00017 0.00009 -0.00009 2.17467 A10 1.44960 -0.00001 -0.00013 0.00017 0.00004 1.44964 A11 0.72577 0.00019 0.00007 0.00008 0.00015 0.72592 A12 0.82255 0.00022 0.00005 -0.00002 0.00003 0.82258 A13 0.81227 0.00022 0.00008 0.00013 0.00021 0.81248 A14 2.05407 0.00001 0.00012 0.00005 0.00017 2.05425 A15 2.13204 -0.00008 -0.00007 -0.00017 -0.00024 2.13180 A16 1.69200 0.00001 0.00013 -0.00018 -0.00004 1.69196 A17 1.87928 0.00001 0.00020 -0.00015 0.00006 1.87934 A18 2.05405 0.00002 0.00013 0.00007 0.00020 2.05425 A19 1.89056 0.00003 0.00016 -0.00014 0.00002 1.89058 A20 1.50724 -0.00004 0.00011 -0.00018 -0.00006 1.50718 A21 1.89035 0.00003 0.00020 0.00011 0.00031 1.89066 A22 1.50700 -0.00004 0.00015 0.00011 0.00026 1.50726 A23 1.69188 0.00000 0.00015 -0.00006 0.00009 1.69198 A24 1.87930 0.00001 0.00020 -0.00018 0.00002 1.87931 A25 0.89821 0.00024 0.00004 -0.00004 0.00000 0.89821 A26 1.00385 0.00023 0.00004 -0.00011 -0.00007 1.00378 A27 1.00384 0.00024 0.00005 -0.00009 -0.00005 1.00379 A28 0.93247 0.00018 0.00001 -0.00020 -0.00019 0.93228 A29 2.09229 -0.00011 0.00011 0.00027 0.00039 2.09268 A30 2.08496 -0.00003 0.00005 -0.00019 -0.00015 2.08481 A31 1.44970 0.00000 -0.00015 0.00006 -0.00009 1.44961 A32 2.17467 0.00021 -0.00016 0.00020 0.00005 2.17472 A33 1.99785 -0.00008 0.00014 0.00002 0.00017 1.99802 A34 2.25880 0.00028 -0.00021 -0.00027 -0.00048 2.25832 A35 1.52823 0.00007 -0.00031 -0.00037 -0.00069 1.52754 A36 1.49818 0.00005 -0.00019 -0.00016 -0.00036 1.49782 A37 1.40907 0.00013 -0.00010 -0.00007 -0.00017 1.40890 A38 2.08054 0.00034 -0.00011 -0.00007 -0.00018 2.08036 A39 0.81231 0.00023 0.00008 0.00009 0.00017 0.81248 A40 0.82257 0.00022 0.00005 -0.00004 0.00001 0.82258 A41 0.72578 0.00020 0.00007 0.00008 0.00015 0.72593 A42 0.72577 0.00020 0.00007 0.00008 0.00015 0.72592 A43 0.82255 0.00022 0.00005 -0.00003 0.00003 0.82258 A44 2.08042 0.00034 -0.00011 0.00006 -0.00005 2.08038 A45 1.49799 0.00005 -0.00016 0.00005 -0.00011 1.49788 A46 0.81227 0.00023 0.00008 0.00013 0.00022 0.81248 A47 1.40879 0.00013 -0.00007 0.00026 0.00019 1.40898 A48 1.52844 0.00007 -0.00034 -0.00064 -0.00098 1.52746 A49 2.17475 0.00021 -0.00017 0.00009 -0.00008 2.17467 A50 2.25877 0.00028 -0.00020 -0.00025 -0.00046 2.25832 A51 1.44960 0.00000 -0.00013 0.00017 0.00004 1.44964 A52 1.99783 -0.00008 0.00014 0.00005 0.00020 1.99803 A53 2.08498 -0.00003 0.00004 -0.00022 -0.00017 2.08481 A54 2.09227 -0.00011 0.00012 0.00031 0.00043 2.09270 A55 0.89821 0.00024 0.00004 -0.00004 0.00000 0.89821 A56 1.00385 0.00024 0.00004 -0.00011 -0.00007 1.00378 A57 1.89055 0.00003 0.00017 -0.00013 0.00004 1.89058 A58 1.69189 0.00001 0.00014 -0.00006 0.00008 1.69198 A59 1.00384 0.00023 0.00004 -0.00009 -0.00005 1.00379 A60 0.93247 0.00018 0.00001 -0.00020 -0.00019 0.93228 A61 1.50723 -0.00004 0.00013 -0.00018 -0.00005 1.50718 A62 1.87931 0.00001 0.00019 -0.00019 0.00000 1.87931 A63 1.69200 0.00000 0.00013 -0.00017 -0.00004 1.69196 A64 1.89034 0.00003 0.00020 0.00011 0.00031 1.89066 A65 1.87928 0.00001 0.00020 -0.00014 0.00006 1.87934 A66 1.50699 -0.00004 0.00016 0.00011 0.00027 1.50726 A67 2.05406 0.00002 0.00012 0.00006 0.00018 2.05425 A68 2.13204 -0.00008 -0.00007 -0.00018 -0.00024 2.13180 A69 2.05405 0.00001 0.00013 0.00007 0.00020 2.05425 A70 0.81231 0.00022 0.00008 0.00009 0.00017 0.81248 A71 0.82256 0.00022 0.00005 -0.00004 0.00002 0.82258 A72 1.44969 -0.00001 -0.00014 0.00007 -0.00008 1.44961 A73 2.25882 0.00028 -0.00021 -0.00029 -0.00050 2.25832 A74 0.72578 0.00019 0.00007 0.00008 0.00015 0.72593 A75 2.17467 0.00020 -0.00015 0.00021 0.00006 2.17472 A76 1.52824 0.00008 -0.00031 -0.00039 -0.00070 1.52754 A77 1.40906 0.00015 -0.00010 -0.00005 -0.00016 1.40890 A78 1.49820 0.00005 -0.00020 -0.00018 -0.00038 1.49782 A79 2.08053 0.00035 -0.00012 -0.00005 -0.00017 2.08036 A80 2.09229 -0.00010 0.00011 0.00027 0.00039 2.09268 A81 2.08496 -0.00006 0.00004 -0.00019 -0.00015 2.08481 A82 1.99785 -0.00005 0.00014 0.00002 0.00017 1.99801 D1 -2.92858 0.00024 -0.00007 -0.00031 -0.00039 -2.92897 D2 0.53131 0.00043 -0.00076 -0.00016 -0.00092 0.53039 D3 1.34892 0.00019 -0.00044 -0.00035 -0.00079 1.34812 D4 1.69202 0.00028 -0.00041 -0.00038 -0.00079 1.69122 D5 -0.29621 -0.00025 0.00065 0.00001 0.00066 -0.29555 D6 -3.11950 -0.00005 -0.00004 0.00017 0.00013 -3.11937 D7 -2.30190 -0.00029 0.00029 -0.00003 0.00026 -2.30164 D8 -1.95879 -0.00021 0.00031 -0.00006 0.00025 -1.95854 D9 1.61841 -0.00006 0.00009 -0.00058 -0.00049 1.61792 D10 -1.20488 0.00013 -0.00060 -0.00043 -0.00102 -1.20590 D11 -0.38728 -0.00011 -0.00027 -0.00062 -0.00089 -0.38817 D12 -0.04417 -0.00002 -0.00025 -0.00065 -0.00090 -0.04507 D13 2.00579 0.00005 0.00035 -0.00009 0.00026 2.00605 D14 -0.81750 0.00024 -0.00034 0.00007 -0.00027 -0.81777 D15 0.00010 0.00000 -0.00002 -0.00013 -0.00014 -0.00004 D16 0.34321 0.00009 0.00001 -0.00015 -0.00015 0.34306 D17 2.55493 -0.00008 0.00012 0.00050 0.00062 2.55556 D18 3.00961 -0.00006 0.00016 0.00055 0.00071 3.01033 D19 -1.99745 -0.00001 0.00026 0.00074 0.00100 -1.99646 D20 2.15234 -0.00004 -0.00001 0.00073 0.00073 2.15307 D21 0.40238 -0.00004 0.00016 0.00002 0.00019 0.40256 D22 0.85706 -0.00002 0.00020 0.00007 0.00028 0.85733 D23 2.13318 0.00003 0.00031 0.00026 0.00056 2.13374 D24 -0.00021 0.00000 0.00004 0.00025 0.00029 0.00008 D25 2.08479 -0.00005 -0.00018 -0.00053 -0.00071 2.08408 D26 2.53947 -0.00003 -0.00014 -0.00048 -0.00062 2.53885 D27 -2.46759 0.00002 -0.00004 -0.00030 -0.00034 -2.46793 D28 1.68220 -0.00001 -0.00031 -0.00030 -0.00061 1.68160 D29 3.10128 0.00000 -0.00015 -0.00047 -0.00062 3.10066 D30 -2.72723 0.00002 -0.00011 -0.00042 -0.00053 -2.72775 D31 -1.45111 0.00007 -0.00001 -0.00023 -0.00024 -1.45135 D32 2.69869 0.00004 -0.00028 -0.00023 -0.00051 2.69818 D33 2.01339 0.00005 0.00019 0.00063 0.00082 2.01421 D34 3.11963 0.00005 0.00002 -0.00031 -0.00029 3.11934 D35 -0.53114 -0.00043 0.00073 -0.00008 0.00065 -0.53049 D36 0.81754 -0.00024 0.00034 -0.00012 0.00022 0.81776 D37 1.20540 -0.00012 0.00051 -0.00018 0.00033 1.20573 D38 0.29633 0.00025 -0.00067 -0.00015 -0.00081 0.29552 D39 2.92875 -0.00024 0.00004 0.00008 0.00012 2.92887 D40 -2.00575 -0.00004 -0.00035 0.00004 -0.00031 -2.00606 D41 -1.61790 0.00007 -0.00018 -0.00002 -0.00020 -1.61809 D42 2.30219 0.00029 -0.00033 -0.00032 -0.00065 2.30154 D43 -1.34858 -0.00020 0.00038 -0.00009 0.00029 -1.34829 D44 0.00010 0.00000 -0.00002 -0.00013 -0.00014 -0.00004 D45 0.38796 0.00011 0.00016 -0.00019 -0.00003 0.38793 D46 1.95921 0.00021 -0.00037 -0.00043 -0.00081 1.95840 D47 -1.69156 -0.00028 0.00033 -0.00020 0.00013 -1.69143 D48 -0.34288 -0.00008 -0.00006 -0.00024 -0.00030 -0.34318 D49 0.04498 0.00003 0.00012 -0.00031 -0.00019 0.04479 D50 -2.46760 0.00001 -0.00004 -0.00029 -0.00033 -2.46793 D51 -1.45111 0.00007 -0.00001 -0.00023 -0.00024 -1.45135 D52 -1.99745 -0.00001 0.00027 0.00073 0.00100 -1.99646 D53 2.13318 0.00003 0.00030 0.00026 0.00056 2.13374 D54 1.68220 -0.00002 -0.00031 -0.00029 -0.00061 1.68160 D55 2.69869 0.00004 -0.00028 -0.00023 -0.00051 2.69818 D56 2.15235 -0.00004 0.00000 0.00072 0.00072 2.15307 D57 -0.00021 0.00000 0.00003 0.00026 0.00029 0.00008 D58 2.08479 -0.00006 -0.00018 -0.00053 -0.00071 2.08408 D59 3.10128 0.00000 -0.00015 -0.00047 -0.00061 3.10066 D60 2.55494 -0.00008 0.00013 0.00049 0.00062 2.55556 D61 0.40238 -0.00004 0.00016 0.00002 0.00019 0.40256 D62 2.53947 -0.00004 -0.00014 -0.00048 -0.00062 2.53885 D63 -2.72723 0.00002 -0.00011 -0.00042 -0.00052 -2.72775 D64 3.00961 -0.00006 0.00017 0.00054 0.00071 3.01033 D65 0.85705 -0.00002 0.00020 0.00008 0.00028 0.85733 D66 0.94847 -0.00019 -0.00011 -0.00053 -0.00064 0.94783 D67 -2.69855 -0.00004 0.00026 0.00007 0.00033 -2.69822 D68 -1.68209 0.00001 0.00029 0.00016 0.00046 -1.68163 D69 -0.00021 0.00000 0.00004 0.00025 0.00029 0.00008 D70 -2.15290 0.00004 0.00010 -0.00006 0.00004 -2.15286 D71 1.45124 -0.00007 -0.00001 0.00006 0.00005 1.45129 D72 2.46771 -0.00002 0.00002 0.00015 0.00018 2.46788 D73 -2.13360 -0.00003 -0.00023 0.00024 0.00001 -2.13359 D74 1.99689 0.00001 -0.00017 -0.00007 -0.00025 1.99665 D75 -3.10072 0.00000 0.00006 -0.00021 -0.00015 -3.10087 D76 -2.08425 0.00005 0.00010 -0.00012 -0.00002 -2.08427 D77 -0.40237 0.00004 -0.00016 -0.00003 -0.00019 -0.40256 D78 -2.55506 0.00008 -0.00010 -0.00034 -0.00044 -2.55551 D79 2.72783 -0.00002 0.00001 -0.00031 -0.00029 2.72754 D80 -2.53889 0.00003 0.00005 -0.00022 -0.00017 -2.53905 D81 -0.85701 0.00002 -0.00021 -0.00013 -0.00034 -0.85734 D82 -3.00970 0.00006 -0.00015 -0.00044 -0.00059 -3.01029 D83 -0.40237 0.00004 -0.00016 -0.00003 -0.00019 -0.40256 D84 -0.85701 0.00002 -0.00021 -0.00012 -0.00034 -0.85734 D85 -0.00021 0.00000 0.00003 0.00026 0.00029 0.00008 D86 -2.13359 -0.00003 -0.00024 0.00024 0.00000 -2.13359 D87 -2.55506 0.00008 -0.00010 -0.00034 -0.00044 -2.55551 D88 -3.00970 0.00006 -0.00015 -0.00044 -0.00059 -3.01029 D89 -2.15290 0.00004 0.00010 -0.00006 0.00004 -2.15287 D90 1.99691 0.00001 -0.00018 -0.00008 -0.00026 1.99665 D91 -3.10071 0.00000 0.00006 -0.00021 -0.00015 -3.10087 D92 2.72784 -0.00002 0.00001 -0.00031 -0.00030 2.72754 D93 -2.69855 -0.00004 0.00025 0.00008 0.00033 -2.69822 D94 1.45126 -0.00007 -0.00002 0.00005 0.00003 1.45129 D95 -2.08425 0.00006 0.00010 -0.00012 -0.00002 -2.08427 D96 -2.53889 0.00003 0.00005 -0.00022 -0.00017 -2.53905 D97 -1.68209 0.00002 0.00029 0.00017 0.00046 -1.68163 D98 2.46772 -0.00001 0.00002 0.00014 0.00016 2.46788 D99 2.01388 0.00005 0.00011 0.00006 0.00017 2.01405 D100 0.94803 -0.00019 -0.00005 -0.00002 -0.00006 0.94797 D101 -0.38728 -0.00011 -0.00027 -0.00063 -0.00089 -0.38817 D102 -0.04417 -0.00003 -0.00024 -0.00066 -0.00090 -0.04507 D103 1.61840 -0.00007 0.00011 -0.00059 -0.00048 1.61792 D104 -1.20489 0.00012 -0.00058 -0.00043 -0.00101 -1.20590 D105 0.00010 0.00000 -0.00002 -0.00013 -0.00014 -0.00004 D106 0.34321 0.00008 0.00001 -0.00016 -0.00015 0.34306 D107 2.00578 0.00004 0.00036 -0.00009 0.00027 2.00605 D108 -0.81751 0.00024 -0.00033 0.00007 -0.00026 -0.81777 D109 1.34895 0.00020 -0.00045 -0.00037 -0.00082 1.34813 D110 1.69205 0.00028 -0.00043 -0.00040 -0.00083 1.69123 D111 -2.92856 0.00024 -0.00007 -0.00033 -0.00041 -2.92897 D112 0.53134 0.00043 -0.00076 -0.00017 -0.00094 0.53040 D113 -2.30187 -0.00029 0.00027 -0.00004 0.00023 -2.30164 D114 -1.95877 -0.00021 0.00029 -0.00007 0.00023 -1.95854 D115 -0.29619 -0.00025 0.00065 0.00000 0.00065 -0.29555 D116 -3.11948 -0.00005 -0.00004 0.00016 0.00011 -3.11937 D117 0.00010 0.00000 -0.00002 -0.00013 -0.00014 -0.00004 D118 0.38796 0.00011 0.00016 -0.00019 -0.00003 0.38793 D119 2.30220 0.00029 -0.00033 -0.00033 -0.00066 2.30154 D120 -1.34856 -0.00019 0.00038 -0.00011 0.00027 -1.34829 D121 -0.34288 -0.00009 -0.00006 -0.00024 -0.00030 -0.34318 D122 0.04497 0.00002 0.00012 -0.00030 -0.00019 0.04479 D123 1.95922 0.00021 -0.00037 -0.00045 -0.00082 1.95840 D124 -1.69154 -0.00028 0.00033 -0.00022 0.00011 -1.69143 D125 0.81755 -0.00024 0.00033 -0.00011 0.00021 0.81776 D126 1.20540 -0.00013 0.00050 -0.00017 0.00033 1.20573 D127 3.11965 0.00005 0.00002 -0.00032 -0.00030 3.11934 D128 -0.53112 -0.00043 0.00072 -0.00009 0.00063 -0.53049 D129 -2.00574 -0.00005 -0.00036 0.00005 -0.00032 -2.00606 D130 -1.61789 0.00006 -0.00019 -0.00002 -0.00020 -1.61810 D131 0.29636 0.00025 -0.00067 -0.00016 -0.00084 0.29552 D132 2.92878 -0.00024 0.00003 0.00007 0.00010 2.92887 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001472 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-9.521922D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0864 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0875 -DE/DX = 0.0003 ! ! R3 R(1,4) 1.395 -DE/DX = 0.0004 ! ! R4 R(1,9) 2.2 -DE/DX = -0.0013 ! ! R5 R(1,10) 2.5205 -DE/DX = -0.0006 ! ! R6 R(1,11) 2.6221 -DE/DX = -0.0008 ! ! R7 R(1,12) 2.8124 -DE/DX = -0.0007 ! ! R8 R(2,9) 2.5205 -DE/DX = -0.0006 ! ! R9 R(2,12) 2.8793 -DE/DX = -0.0003 ! ! R10 R(3,9) 2.6222 -DE/DX = -0.0007 ! ! R11 R(4,5) 1.0907 -DE/DX = 0.0 ! ! R12 R(4,6) 1.395 -DE/DX = 0.0004 ! ! R13 R(4,9) 2.8124 -DE/DX = -0.0007 ! ! R14 R(4,10) 2.8793 -DE/DX = -0.0003 ! ! R15 R(4,14) 2.8122 -DE/DX = -0.0007 ! ! R16 R(4,16) 2.879 -DE/DX = -0.0003 ! ! R17 R(6,7) 1.0875 -DE/DX = 0.0003 ! ! R18 R(6,8) 1.0864 -DE/DX = 0.0002 ! ! R19 R(6,12) 2.8122 -DE/DX = -0.0007 ! ! R20 R(6,14) 2.2 -DE/DX = -0.0013 ! ! R21 R(6,15) 2.6221 -DE/DX = -0.0007 ! ! R22 R(6,16) 2.5206 -DE/DX = -0.0006 ! ! R23 R(7,14) 2.6221 -DE/DX = -0.0008 ! ! R24 R(8,12) 2.879 -DE/DX = -0.0003 ! ! R25 R(8,14) 2.5206 -DE/DX = -0.0006 ! ! R26 R(9,10) 1.0864 -DE/DX = 0.0002 ! ! R27 R(9,11) 1.0875 -DE/DX = 0.0003 ! ! R28 R(9,12) 1.395 -DE/DX = 0.0004 ! ! R29 R(12,13) 1.0907 -DE/DX = 0.0 ! ! R30 R(12,14) 1.395 -DE/DX = 0.0004 ! ! R31 R(14,15) 1.0875 -DE/DX = 0.0003 ! ! R32 R(14,16) 1.0864 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 114.4674 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.461 -DE/DX = -0.0001 ! ! A3 A(2,1,10) 119.1976 -DE/DX = 0.0003 ! ! A4 A(2,1,11) 80.7163 -DE/DX = 0.0002 ! ! A5 A(3,1,4) 119.8777 -DE/DX = -0.0001 ! ! A6 A(3,1,10) 85.8301 -DE/DX = 0.0 ! ! A7 A(3,1,11) 87.5743 -DE/DX = 0.0001 ! ! A8 A(3,1,12) 129.4195 -DE/DX = 0.0003 ! ! A9 A(4,1,11) 124.6044 -DE/DX = 0.0002 ! ! A10 A(4,1,12) 83.0559 -DE/DX = 0.0 ! ! A11 A(10,1,11) 41.5837 -DE/DX = 0.0002 ! ! A12 A(10,1,12) 47.1284 -DE/DX = 0.0002 ! ! A13 A(11,1,12) 46.5397 -DE/DX = 0.0002 ! ! A14 A(1,4,5) 117.6896 -DE/DX = 0.0 ! ! A15 A(1,4,6) 122.1568 -DE/DX = -0.0001 ! ! A16 A(1,4,14) 96.9445 -DE/DX = 0.0 ! ! A17 A(1,4,16) 107.6749 -DE/DX = 0.0 ! ! A18 A(5,4,6) 117.6884 -DE/DX = 0.0 ! ! A19 A(5,4,9) 108.3211 -DE/DX = 0.0 ! ! A20 A(5,4,10) 86.3587 -DE/DX = 0.0 ! ! A21 A(5,4,14) 108.309 -DE/DX = 0.0 ! ! A22 A(5,4,16) 86.3447 -DE/DX = 0.0 ! ! A23 A(6,4,9) 96.9379 -DE/DX = 0.0 ! ! A24 A(6,4,10) 107.6757 -DE/DX = 0.0 ! ! A25 A(9,4,14) 51.4637 -DE/DX = 0.0002 ! ! A26 A(9,4,16) 57.5166 -DE/DX = 0.0002 ! ! A27 A(10,4,14) 57.5157 -DE/DX = 0.0002 ! ! A28 A(10,4,16) 53.4266 -DE/DX = 0.0002 ! ! A29 A(4,6,7) 119.8796 -DE/DX = -0.0001 ! ! A30 A(4,6,8) 119.4592 -DE/DX = 0.0 ! ! A31 A(4,6,12) 83.0617 -DE/DX = 0.0 ! ! A32 A(4,6,15) 124.5997 -DE/DX = 0.0002 ! ! A33 A(7,6,8) 114.4683 -DE/DX = -0.0001 ! ! A34 A(7,6,12) 129.4199 -DE/DX = 0.0003 ! ! A35 A(7,6,15) 87.5609 -DE/DX = 0.0001 ! ! A36 A(7,6,16) 85.8393 -DE/DX = 0.0001 ! ! A37 A(8,6,15) 80.734 -DE/DX = 0.0001 ! ! A38 A(8,6,16) 119.2064 -DE/DX = 0.0003 ! ! A39 A(12,6,15) 46.542 -DE/DX = 0.0002 ! ! A40 A(12,6,16) 47.1296 -DE/DX = 0.0002 ! ! A41 A(15,6,16) 41.584 -DE/DX = 0.0002 ! ! A42 A(2,9,3) 41.5838 -DE/DX = 0.0002 ! ! A43 A(2,9,4) 47.1287 -DE/DX = 0.0002 ! ! A44 A(2,9,10) 119.1996 -DE/DX = 0.0003 ! ! A45 A(2,9,11) 85.8286 -DE/DX = 0.0001 ! ! A46 A(3,9,4) 46.5394 -DE/DX = 0.0002 ! ! A47 A(3,9,10) 80.7179 -DE/DX = 0.0001 ! ! A48 A(3,9,11) 87.5731 -DE/DX = 0.0001 ! ! A49 A(3,9,12) 124.6042 -DE/DX = 0.0002 ! ! A50 A(4,9,11) 129.4181 -DE/DX = 0.0003 ! ! A51 A(4,9,12) 83.056 -DE/DX = 0.0 ! ! A52 A(10,9,11) 114.4671 -DE/DX = -0.0001 ! ! A53 A(10,9,12) 119.4607 -DE/DX = 0.0 ! ! A54 A(11,9,12) 119.8782 -DE/DX = -0.0001 ! ! A55 A(1,12,6) 51.4638 -DE/DX = 0.0002 ! ! A56 A(1,12,8) 57.5165 -DE/DX = 0.0002 ! ! A57 A(1,12,13) 108.3203 -DE/DX = 0.0 ! ! A58 A(1,12,14) 96.9384 -DE/DX = 0.0 ! ! A59 A(2,12,6) 57.516 -DE/DX = 0.0002 ! ! A60 A(2,12,8) 53.4267 -DE/DX = 0.0002 ! ! A61 A(2,12,13) 86.3578 -DE/DX = 0.0 ! ! A62 A(2,12,14) 107.6766 -DE/DX = 0.0 ! ! A63 A(6,12,9) 96.9445 -DE/DX = 0.0 ! ! A64 A(6,12,13) 108.3087 -DE/DX = 0.0 ! ! A65 A(8,12,9) 107.6748 -DE/DX = 0.0 ! ! A66 A(8,12,13) 86.3443 -DE/DX = 0.0 ! ! A67 A(9,12,13) 117.6891 -DE/DX = 0.0 ! ! A68 A(9,12,14) 122.1571 -DE/DX = -0.0001 ! ! A69 A(13,12,14) 117.6886 -DE/DX = 0.0 ! ! A70 A(4,14,7) 46.5419 -DE/DX = 0.0002 ! ! A71 A(4,14,8) 47.1294 -DE/DX = 0.0002 ! ! A72 A(4,14,12) 83.0612 -DE/DX = 0.0 ! ! A73 A(4,14,15) 129.4208 -DE/DX = 0.0003 ! ! A74 A(7,14,8) 41.5841 -DE/DX = 0.0002 ! ! A75 A(7,14,12) 124.5992 -DE/DX = 0.0002 ! ! A76 A(7,14,15) 87.5618 -DE/DX = 0.0001 ! ! A77 A(7,14,16) 80.7332 -DE/DX = 0.0002 ! ! A78 A(8,14,15) 85.8404 -DE/DX = 0.0 ! ! A79 A(8,14,16) 119.2056 -DE/DX = 0.0003 ! ! A80 A(12,14,15) 119.8796 -DE/DX = -0.0001 ! ! A81 A(12,14,16) 119.4593 -DE/DX = -0.0001 ! ! A82 A(15,14,16) 114.4683 -DE/DX = -0.0001 ! ! D1 D(2,1,4,5) -167.7954 -DE/DX = 0.0002 ! ! D2 D(2,1,4,6) 30.442 -DE/DX = 0.0004 ! ! D3 D(2,1,4,14) 77.2871 -DE/DX = 0.0002 ! ! D4 D(2,1,4,16) 96.9455 -DE/DX = 0.0003 ! ! D5 D(3,1,4,5) -16.9715 -DE/DX = -0.0002 ! ! D6 D(3,1,4,6) -178.7341 -DE/DX = -0.0001 ! ! D7 D(3,1,4,14) -131.8889 -DE/DX = -0.0003 ! ! D8 D(3,1,4,16) -112.2305 -DE/DX = -0.0002 ! ! D9 D(11,1,4,5) 92.7282 -DE/DX = -0.0001 ! ! D10 D(11,1,4,6) -69.0344 -DE/DX = 0.0001 ! ! D11 D(11,1,4,14) -22.1892 -DE/DX = -0.0001 ! ! D12 D(11,1,4,16) -2.5308 -DE/DX = 0.0 ! ! D13 D(12,1,4,5) 114.9235 -DE/DX = 0.0 ! ! D14 D(12,1,4,6) -46.8392 -DE/DX = 0.0002 ! ! D15 D(12,1,4,14) 0.006 -DE/DX = 0.0 ! ! D16 D(12,1,4,16) 19.6644 -DE/DX = 0.0001 ! ! D17 D(3,1,12,6) 146.3869 -DE/DX = -0.0001 ! ! D18 D(3,1,12,8) 172.438 -DE/DX = -0.0001 ! ! D19 D(3,1,12,13) -114.4456 -DE/DX = 0.0 ! ! D20 D(3,1,12,14) 123.3202 -DE/DX = 0.0 ! ! D21 D(4,1,12,6) 23.0546 -DE/DX = 0.0 ! ! D22 D(4,1,12,8) 49.1057 -DE/DX = 0.0 ! ! D23 D(4,1,12,13) 122.2221 -DE/DX = 0.0 ! ! D24 D(4,1,12,14) -0.0121 -DE/DX = 0.0 ! ! D25 D(10,1,12,6) 119.4499 -DE/DX = 0.0 ! ! D26 D(10,1,12,8) 145.501 -DE/DX = 0.0 ! ! D27 D(10,1,12,13) -141.3826 -DE/DX = 0.0 ! ! D28 D(10,1,12,14) 96.3832 -DE/DX = 0.0 ! ! D29 D(11,1,12,6) 177.6903 -DE/DX = 0.0 ! ! D30 D(11,1,12,8) -156.2586 -DE/DX = 0.0 ! ! D31 D(11,1,12,13) -83.1422 -DE/DX = 0.0001 ! ! D32 D(11,1,12,14) 154.6236 -DE/DX = 0.0 ! ! D33 D(1,2,9,12) 115.3588 -DE/DX = 0.0001 ! ! D34 D(1,4,6,7) 178.7416 -DE/DX = 0.0001 ! ! D35 D(1,4,6,8) -30.4323 -DE/DX = -0.0004 ! ! D36 D(1,4,6,12) 46.8417 -DE/DX = -0.0002 ! ! D37 D(1,4,6,15) 69.0641 -DE/DX = -0.0001 ! ! D38 D(5,4,6,7) 16.9787 -DE/DX = 0.0002 ! ! D39 D(5,4,6,8) 167.8049 -DE/DX = -0.0002 ! ! D40 D(5,4,6,12) -114.9211 -DE/DX = 0.0 ! ! D41 D(5,4,6,15) -92.6987 -DE/DX = 0.0001 ! ! D42 D(9,4,6,7) 131.9059 -DE/DX = 0.0003 ! ! D43 D(9,4,6,8) -77.268 -DE/DX = -0.0002 ! ! D44 D(9,4,6,12) 0.006 -DE/DX = 0.0 ! ! D45 D(9,4,6,15) 22.2284 -DE/DX = 0.0001 ! ! D46 D(10,4,6,7) 112.2544 -DE/DX = 0.0002 ! ! D47 D(10,4,6,8) -96.9194 -DE/DX = -0.0003 ! ! D48 D(10,4,6,12) -19.6454 -DE/DX = -0.0001 ! ! D49 D(10,4,6,15) 2.577 -DE/DX = 0.0 ! ! D50 D(5,4,9,2) -141.383 -DE/DX = 0.0 ! ! D51 D(5,4,9,3) -83.1425 -DE/DX = 0.0001 ! ! D52 D(5,4,9,11) -114.4456 -DE/DX = 0.0 ! ! D53 D(5,4,9,12) 122.2219 -DE/DX = 0.0 ! ! D54 D(6,4,9,2) 96.383 -DE/DX = 0.0 ! ! D55 D(6,4,9,3) 154.6235 -DE/DX = 0.0 ! ! D56 D(6,4,9,11) 123.3204 -DE/DX = 0.0 ! ! D57 D(6,4,9,12) -0.012 -DE/DX = 0.0 ! ! D58 D(14,4,9,2) 119.4496 -DE/DX = -0.0001 ! ! D59 D(14,4,9,3) 177.6901 -DE/DX = 0.0 ! ! D60 D(14,4,9,11) 146.3871 -DE/DX = -0.0001 ! ! D61 D(14,4,9,12) 23.0546 -DE/DX = 0.0 ! ! D62 D(16,4,9,2) 145.5006 -DE/DX = 0.0 ! ! D63 D(16,4,9,3) -156.2589 -DE/DX = 0.0 ! ! D64 D(16,4,9,11) 172.4381 -DE/DX = -0.0001 ! ! D65 D(16,4,9,12) 49.1056 -DE/DX = 0.0 ! ! D66 D(9,4,10,1) 54.3433 -DE/DX = -0.0002 ! ! D67 D(1,4,14,7) -154.6157 -DE/DX = 0.0 ! ! D68 D(1,4,14,8) -96.3765 -DE/DX = 0.0 ! ! D69 D(1,4,14,12) -0.0121 -DE/DX = 0.0 ! ! D70 D(1,4,14,15) -123.3522 -DE/DX = 0.0 ! ! D71 D(5,4,14,7) 83.1501 -DE/DX = -0.0001 ! ! D72 D(5,4,14,8) 141.3894 -DE/DX = 0.0 ! ! D73 D(5,4,14,12) -122.2463 -DE/DX = 0.0 ! ! D74 D(5,4,14,15) 114.4136 -DE/DX = 0.0 ! ! D75 D(9,4,14,7) -177.6579 -DE/DX = 0.0 ! ! D76 D(9,4,14,8) -119.4186 -DE/DX = 0.0 ! ! D77 D(9,4,14,12) -23.0543 -DE/DX = 0.0 ! ! D78 D(9,4,14,15) -146.3944 -DE/DX = 0.0001 ! ! D79 D(10,4,14,7) 156.2933 -DE/DX = 0.0 ! ! D80 D(10,4,14,8) -145.4674 -DE/DX = 0.0 ! ! D81 D(10,4,14,12) -49.103 -DE/DX = 0.0 ! ! D82 D(10,4,14,15) -172.4432 -DE/DX = 0.0001 ! ! D83 D(4,6,12,1) -23.0542 -DE/DX = 0.0 ! ! D84 D(4,6,12,2) -49.103 -DE/DX = 0.0 ! ! D85 D(4,6,12,9) -0.012 -DE/DX = 0.0 ! ! D86 D(4,6,12,13) -122.2455 -DE/DX = 0.0 ! ! D87 D(7,6,12,1) -146.3944 -DE/DX = 0.0001 ! ! D88 D(7,6,12,2) -172.4432 -DE/DX = 0.0001 ! ! D89 D(7,6,12,9) -123.3522 -DE/DX = 0.0 ! ! D90 D(7,6,12,13) 114.4143 -DE/DX = 0.0 ! ! D91 D(15,6,12,1) -177.6578 -DE/DX = 0.0 ! ! D92 D(15,6,12,2) 156.2935 -DE/DX = 0.0 ! ! D93 D(15,6,12,9) -154.6156 -DE/DX = 0.0 ! ! D94 D(15,6,12,13) 83.1509 -DE/DX = -0.0001 ! ! D95 D(16,6,12,1) -119.4188 -DE/DX = 0.0001 ! ! D96 D(16,6,12,2) -145.4675 -DE/DX = 0.0 ! ! D97 D(16,6,12,9) -96.3766 -DE/DX = 0.0 ! ! D98 D(16,6,12,13) 141.3899 -DE/DX = 0.0 ! ! D99 D(14,6,16,4) 115.3867 -DE/DX = 0.0001 ! ! D100 D(6,8,12,14) 54.3182 -DE/DX = -0.0002 ! ! D101 D(3,9,12,6) -22.1892 -DE/DX = -0.0001 ! ! D102 D(3,9,12,8) -2.5307 -DE/DX = 0.0 ! ! D103 D(3,9,12,13) 92.7276 -DE/DX = -0.0001 ! ! D104 D(3,9,12,14) -69.0349 -DE/DX = 0.0001 ! ! D105 D(4,9,12,6) 0.006 -DE/DX = 0.0 ! ! D106 D(4,9,12,8) 19.6645 -DE/DX = 0.0001 ! ! D107 D(4,9,12,13) 114.9228 -DE/DX = 0.0 ! ! D108 D(4,9,12,14) -46.8397 -DE/DX = 0.0002 ! ! D109 D(10,9,12,6) 77.289 -DE/DX = 0.0002 ! ! D110 D(10,9,12,8) 96.9475 -DE/DX = 0.0003 ! ! D111 D(10,9,12,13) -167.7942 -DE/DX = 0.0002 ! ! D112 D(10,9,12,14) 30.4433 -DE/DX = 0.0004 ! ! D113 D(11,9,12,6) -131.8875 -DE/DX = -0.0003 ! ! D114 D(11,9,12,8) -112.229 -DE/DX = -0.0002 ! ! D115 D(11,9,12,13) -16.9706 -DE/DX = -0.0002 ! ! D116 D(11,9,12,14) -178.7331 -DE/DX = -0.0001 ! ! D117 D(1,12,14,4) 0.006 -DE/DX = 0.0 ! ! D118 D(1,12,14,7) 22.2282 -DE/DX = 0.0001 ! ! D119 D(1,12,14,15) 131.9066 -DE/DX = 0.0003 ! ! D120 D(1,12,14,16) -77.2668 -DE/DX = -0.0002 ! ! D121 D(2,12,14,4) -19.6455 -DE/DX = -0.0001 ! ! D122 D(2,12,14,7) 2.5767 -DE/DX = 0.0 ! ! D123 D(2,12,14,15) 112.2551 -DE/DX = 0.0002 ! ! D124 D(2,12,14,16) -96.9183 -DE/DX = -0.0003 ! ! D125 D(9,12,14,4) 46.8419 -DE/DX = -0.0002 ! ! D126 D(9,12,14,7) 69.0641 -DE/DX = -0.0001 ! ! D127 D(9,12,14,15) 178.7425 -DE/DX = 0.0001 ! ! D128 D(9,12,14,16) -30.4309 -DE/DX = -0.0004 ! ! D129 D(13,12,14,4) -114.9207 -DE/DX = 0.0 ! ! D130 D(13,12,14,7) -92.6985 -DE/DX = 0.0001 ! ! D131 D(13,12,14,15) 16.98 -DE/DX = 0.0002 ! ! D132 D(13,12,14,16) 167.8065 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070866 -1.221512 -0.248879 2 1 0 0.899822 -1.294841 -1.319203 3 1 0 1.379015 -2.151700 0.222780 4 6 0 1.461457 -0.000649 0.301440 5 1 0 1.820724 -0.000692 1.331314 6 6 0 1.072009 1.220463 -0.249151 7 1 0 1.381114 2.150482 0.222208 8 1 0 0.900887 1.293642 -1.319474 9 6 0 -1.072075 -1.220432 0.248908 10 1 0 -0.901134 -1.293940 1.319237 11 1 0 -1.381136 -2.150308 -0.222761 12 6 0 -1.461435 0.000828 -0.301403 13 1 0 -1.820691 0.001145 -1.331281 14 6 0 -1.070769 1.221546 0.249193 15 1 0 -1.378952 2.151877 -0.222155 16 1 0 -0.899560 1.294547 1.319515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086383 0.000000 3 H 1.087505 1.827989 0.000000 4 C 1.394962 2.148686 2.154067 0.000000 5 H 2.133002 3.090003 2.459835 1.090740 0.000000 6 C 2.441975 2.738871 3.418838 1.394967 2.132993 7 H 3.418848 3.804976 4.302182 2.154089 2.459862 8 H 2.738808 2.588483 3.804936 2.148672 3.089996 9 C 2.199997 2.520493 2.622171 2.812368 3.320790 10 H 2.520520 3.194497 2.671526 2.879297 3.013494 11 H 2.622148 2.671475 2.795880 3.602244 4.157873 12 C 2.812370 2.879272 3.602263 2.984413 3.665833 13 H 3.320781 3.013455 4.157879 3.665825 4.511021 14 C 3.286824 3.560239 4.169044 2.812234 3.320479 15 H 4.169182 4.275066 5.130801 3.602144 4.157492 16 H 3.559915 4.111634 4.274500 2.878960 3.012926 6 7 8 9 10 6 C 0.000000 7 H 1.087502 0.000000 8 H 1.086384 1.827998 0.000000 9 C 3.286811 4.169161 3.559912 0.000000 10 H 3.560247 4.275064 4.111649 1.086383 0.000000 11 H 4.169019 5.130772 4.274483 1.087502 1.827984 12 C 2.812220 3.602120 2.878959 1.394963 2.148682 13 H 3.320460 4.157467 3.012918 2.132996 3.089996 14 C 2.199965 2.622095 2.520584 2.441978 2.738876 15 H 2.622112 2.795608 2.671768 3.418851 3.804978 16 H 2.520572 2.671737 3.194663 2.738810 2.588488 11 12 13 14 15 11 H 0.000000 12 C 2.154071 0.000000 13 H 2.459832 1.090739 0.000000 14 C 3.418840 1.394965 2.132993 0.000000 15 H 4.302186 2.154088 2.459866 1.087503 0.000000 16 H 3.804939 2.148671 3.089998 1.086384 1.827998 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070598 1.220985 0.252752 2 1 0 0.895736 1.294407 1.322453 3 1 0 1.380935 2.151007 -0.217795 4 6 0 1.462525 -0.000087 -0.296153 5 1 0 1.825501 -0.000237 -1.324726 6 6 0 1.070451 -1.220991 0.253032 7 1 0 1.380762 -2.151175 -0.217208 8 1 0 0.895435 -1.294076 1.322732 9 6 0 -1.070536 1.221033 -0.252754 10 1 0 -0.895701 1.294447 -1.322460 11 1 0 -1.380804 2.151074 0.217797 12 6 0 -1.462521 -0.000020 0.296153 13 1 0 -1.825486 -0.000143 1.324729 14 6 0 -1.070517 -1.220945 -0.253030 15 1 0 -1.380888 -2.151112 0.217206 16 1 0 -0.895491 -1.294041 -1.322728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4761661 3.6114972 2.2871725 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18528 -10.18528 -10.18528 -10.18527 -10.17317 Alpha occ. eigenvalues -- -10.17317 -0.79618 -0.75663 -0.68461 -0.63797 Alpha occ. eigenvalues -- -0.55037 -0.54199 -0.46849 -0.45558 -0.42892 Alpha occ. eigenvalues -- -0.40811 -0.37289 -0.35825 -0.35435 -0.34997 Alpha occ. eigenvalues -- -0.33808 -0.22858 -0.21542 Alpha virt. eigenvalues -- 0.01056 0.01390 0.10838 0.11179 0.12479 Alpha virt. eigenvalues -- 0.13307 0.14865 0.15327 0.18946 0.19018 Alpha virt. eigenvalues -- 0.20026 0.20111 0.22331 0.31398 0.31667 Alpha virt. eigenvalues -- 0.36362 0.36832 0.50286 0.50379 0.51077 Alpha virt. eigenvalues -- 0.51810 0.56365 0.57577 0.60641 0.63885 Alpha virt. eigenvalues -- 0.64759 0.65955 0.66505 0.68678 0.72087 Alpha virt. eigenvalues -- 0.79016 0.81991 0.82557 0.84957 0.86439 Alpha virt. eigenvalues -- 0.86636 0.87565 0.90049 0.93227 0.95007 Alpha virt. eigenvalues -- 0.96231 0.97057 0.97576 1.08955 1.10035 Alpha virt. eigenvalues -- 1.16482 1.18920 1.20300 1.35520 1.36814 Alpha virt. eigenvalues -- 1.40282 1.50945 1.54032 1.57630 1.70563 Alpha virt. eigenvalues -- 1.72333 1.76473 1.77891 1.79450 1.87754 Alpha virt. eigenvalues -- 1.99303 1.99684 2.03481 2.03773 2.05700 Alpha virt. eigenvalues -- 2.06422 2.14896 2.22150 2.25422 2.27359 Alpha virt. eigenvalues -- 2.27625 2.29144 2.31489 2.50769 2.54421 Alpha virt. eigenvalues -- 2.56282 2.56593 2.75895 2.81056 2.86328 Alpha virt. eigenvalues -- 2.89004 4.15183 4.25596 4.28022 4.38019 Alpha virt. eigenvalues -- 4.40285 4.49574 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082137 0.372915 0.361928 0.562402 -0.053615 -0.045162 2 H 0.372915 0.568844 -0.042092 -0.034139 0.005640 -0.009047 3 H 0.361928 -0.042092 0.572093 -0.027442 -0.006980 0.005162 4 C 0.562402 -0.034139 -0.027442 4.745274 0.375345 0.562391 5 H -0.053615 0.005640 -0.006980 0.375345 0.618153 -0.053616 6 C -0.045162 -0.009047 0.005162 0.562391 -0.053616 5.082146 7 H 0.005162 -0.000055 -0.000202 -0.027440 -0.006979 0.361925 8 H -0.009047 0.005183 -0.000055 -0.034143 0.005640 0.372913 9 C 0.118666 -0.012796 -0.005736 -0.024907 -0.000759 -0.018611 10 H -0.012795 0.001298 -0.001129 -0.003848 0.001088 0.000023 11 H -0.005737 -0.001130 -0.000223 0.001044 -0.000025 0.000378 12 C -0.024907 -0.003848 0.001044 -0.033797 -0.000200 -0.024909 13 H -0.000759 0.001088 -0.000025 -0.000200 0.000020 -0.000762 14 C -0.018610 0.000023 0.000378 -0.024908 -0.000762 0.118674 15 H 0.000378 -0.000028 -0.000001 0.001044 -0.000025 -0.005738 16 H 0.000023 0.000060 -0.000028 -0.003848 0.001090 -0.012798 7 8 9 10 11 12 1 C 0.005162 -0.009047 0.118666 -0.012795 -0.005737 -0.024907 2 H -0.000055 0.005183 -0.012796 0.001298 -0.001130 -0.003848 3 H -0.000202 -0.000055 -0.005736 -0.001129 -0.000223 0.001044 4 C -0.027440 -0.034143 -0.024907 -0.003848 0.001044 -0.033797 5 H -0.006979 0.005640 -0.000759 0.001088 -0.000025 -0.000200 6 C 0.361925 0.372913 -0.018611 0.000023 0.000378 -0.024909 7 H 0.572086 -0.042090 0.000378 -0.000028 -0.000001 0.001044 8 H -0.042090 0.568849 0.000023 0.000060 -0.000028 -0.003848 9 C 0.000378 0.000023 5.082140 0.372915 0.361928 0.562403 10 H -0.000028 0.000060 0.372915 0.568844 -0.042092 -0.034139 11 H -0.000001 -0.000028 0.361928 -0.042092 0.572092 -0.027442 12 C 0.001044 -0.003848 0.562403 -0.034139 -0.027442 4.745274 13 H -0.000025 0.001090 -0.053616 0.005640 -0.006980 0.375345 14 C -0.005739 -0.012798 -0.045162 -0.009047 0.005162 0.562391 15 H -0.000224 -0.001128 0.005162 -0.000055 -0.000202 -0.027440 16 H -0.001128 0.001298 -0.009047 0.005183 -0.000055 -0.034143 13 14 15 16 1 C -0.000759 -0.018610 0.000378 0.000023 2 H 0.001088 0.000023 -0.000028 0.000060 3 H -0.000025 0.000378 -0.000001 -0.000028 4 C -0.000200 -0.024908 0.001044 -0.003848 5 H 0.000020 -0.000762 -0.000025 0.001090 6 C -0.000762 0.118674 -0.005738 -0.012798 7 H -0.000025 -0.005739 -0.000224 -0.001128 8 H 0.001090 -0.012798 -0.001128 0.001298 9 C -0.053616 -0.045162 0.005162 -0.009047 10 H 0.005640 -0.009047 -0.000055 0.005183 11 H -0.006980 0.005162 -0.000202 -0.000055 12 C 0.375345 0.562391 -0.027440 -0.034143 13 H 0.618154 -0.053616 -0.006979 0.005640 14 C -0.053616 5.082143 0.361925 0.372913 15 H -0.006979 0.361925 0.572085 -0.042090 16 H 0.005640 0.372913 -0.042090 0.568849 Mulliken atomic charges: 1 1 C -0.332979 2 H 0.148084 3 H 0.143310 4 C -0.032827 5 H 0.115985 6 C -0.332968 7 H 0.143317 8 H 0.148080 9 C -0.332981 10 H 0.148083 11 H 0.143311 12 C -0.032827 13 H 0.115984 14 C -0.332968 15 H 0.143317 16 H 0.148081 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041586 4 C 0.083158 6 C -0.041572 9 C -0.041588 12 C 0.083158 14 C -0.041570 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 602.0450 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9507 YY= -35.5214 ZZ= -36.1015 XY= 0.0002 XZ= -1.7046 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0928 YY= 2.3364 ZZ= 1.7564 XY= 0.0002 XZ= -1.7046 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0014 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0010 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0008 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -428.8176 YYYY= -319.3923 ZZZZ= -92.3766 XXXY= 0.0017 XXXZ= -11.3028 YYYX= 0.0006 YYYZ= 0.0004 ZZZX= -1.5098 ZZZY= 0.0001 XXYY= -117.5844 XXZZ= -79.6621 YYZZ= -70.7296 XXYZ= 0.0000 YYXZ= -3.7549 ZZXY= -0.0001 N-N= 2.256158122489D+02 E-N=-9.933448325022D+02 KE= 2.321303502098D+02 1\1\GINC-CX1-7-36-1\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\08-Nov-2011 \0\\# opt=(calcfc,modredundant) b3lyp/6-31g(d) geom=connectivity\\DFT B3LYP 631G d Optimisation of Chair\\0,1\C,1.0708662005,-1.2215124254,- 0.2488788796\H,0.8998218464,-1.294841167,-1.3192031255\H,1.3790151517, -2.1516996188,0.2227801152\C,1.461457169,-0.0006487567,0.3014396689\H, 1.8207236931,-0.0006918079,1.3313135545\C,1.0720090769,1.2204627718,-0 .2491505903\H,1.381113652,2.1504822406,0.2222075991\H,0.9008873061,1.2 936420704,-1.3194742684\C,-1.0720745158,-1.2204318861,0.2489083949\H,- 0.9011343767,-1.2939399701,1.319237005\H,-1.3811362444,-2.150308311,-0 .2227613067\C,-1.4614351411,0.0008280421,-0.3014032281\H,-1.8206906733 ,0.0011447004,-1.3312808831\C,-1.0707690566,1.2215459288,0.249193128\H ,-1.3789521901,2.1518770753,-0.2221548658\H,-0.8995598975,1.2945471135 ,1.3195146819\\Version=EM64L-G09RevB.01\State=1-A\HF=-234.5540661\RMSD =7.460e-09\RMSF=1.743e-03\Dipole=0.0000018,0.0000777,-0.0000003\Quadru pole=-3.0519955,1.7370836,1.314912,0.0023647,1.2516551,-0.0006015\PG=C 01 [X(C6H10)]\\@ NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 7 minutes 28.6 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 8 14:36:34 2011.