Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/67444/Gau-17597.inp -scrdir=/home/scan-user-1/run/67444/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 17598. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 3-Dec-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3055773.cx1b/rwf -------------------------------------------------- # opt rb3lyp/6-31g(d) scrf=check geom=connectivity -------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,40=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=1,70=2,71=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-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=1,70=5,71=1,74=-5,116=1/1,2,3; 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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.17845 1.20625 -1.07038 C 0.4141 0.00002 -1.38971 C -0.17845 -1.20628 -1.07 C -0.17845 -1.20628 1.07 C 0.4141 0.00002 1.38971 C -0.17845 1.20625 1.07038 H 0.34044 2.12383 -1.2756 H 1.47561 0. -1.56811 H 1.47561 0. 1.56811 H -1.24975 1.28085 1.09628 H 0.34044 2.12383 1.2756 H -1.24975 1.28085 -1.09628 H 0.34021 -2.12391 -1.27559 H -1.24977 -1.28073 -1.09605 H -1.24977 -1.28073 1.09605 H 0.34021 -2.12391 1.27559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 estimate D2E/DX2 ! ! R2 R(1,6) 2.1408 estimate D2E/DX2 ! ! R3 R(1,7) 1.0739 estimate D2E/DX2 ! ! R4 R(1,10) 2.4182 estimate D2E/DX2 ! ! R5 R(1,11) 2.5719 estimate D2E/DX2 ! ! R6 R(1,12) 1.0742 estimate D2E/DX2 ! ! R7 R(2,3) 1.3815 estimate D2E/DX2 ! ! R8 R(2,5) 2.7794 estimate D2E/DX2 ! ! R9 R(2,8) 1.0764 estimate D2E/DX2 ! ! R10 R(3,4) 2.14 estimate D2E/DX2 ! ! R11 R(3,13) 1.0739 estimate D2E/DX2 ! ! R12 R(3,14) 1.0742 estimate D2E/DX2 ! ! R13 R(3,15) 2.4177 estimate D2E/DX2 ! ! R14 R(3,16) 2.5715 estimate D2E/DX2 ! ! R15 R(4,5) 1.3815 estimate D2E/DX2 ! ! R16 R(4,13) 2.5715 estimate D2E/DX2 ! ! R17 R(4,14) 2.4177 estimate D2E/DX2 ! ! R18 R(4,15) 1.0742 estimate D2E/DX2 ! ! R19 R(4,16) 1.0739 estimate D2E/DX2 ! ! R20 R(5,6) 1.3813 estimate D2E/DX2 ! ! R21 R(5,9) 1.0764 estimate D2E/DX2 ! ! R22 R(6,7) 2.5719 estimate D2E/DX2 ! ! R23 R(6,10) 1.0742 estimate D2E/DX2 ! ! R24 R(6,11) 1.0739 estimate D2E/DX2 ! ! R25 R(6,12) 2.4182 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.3663 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.6479 estimate D2E/DX2 ! ! A3 A(2,1,10) 115.0945 estimate D2E/DX2 ! ! A4 A(2,1,11) 115.8404 estimate D2E/DX2 ! ! A5 A(2,1,12) 118.8737 estimate D2E/DX2 ! ! A6 A(7,1,10) 111.0333 estimate D2E/DX2 ! ! A7 A(7,1,11) 76.8206 estimate D2E/DX2 ! ! A8 A(7,1,12) 114.7028 estimate D2E/DX2 ! ! A9 A(10,1,11) 42.3626 estimate D2E/DX2 ! ! A10 A(10,1,12) 65.0166 estimate D2E/DX2 ! ! A11 A(11,1,12) 101.4448 estimate D2E/DX2 ! ! A12 A(1,2,3) 121.6687 estimate D2E/DX2 ! ! A13 A(1,2,5) 76.6337 estimate D2E/DX2 ! ! A14 A(1,2,8) 117.4751 estimate D2E/DX2 ! ! A15 A(3,2,5) 76.619 estimate D2E/DX2 ! ! A16 A(3,2,8) 117.4736 estimate D2E/DX2 ! ! A17 A(5,2,8) 99.5405 estimate D2E/DX2 ! ! A18 A(2,3,4) 103.381 estimate D2E/DX2 ! ! A19 A(2,3,13) 119.6471 estimate D2E/DX2 ! ! A20 A(2,3,14) 118.8601 estimate D2E/DX2 ! ! A21 A(2,3,15) 115.1063 estimate D2E/DX2 ! ! A22 A(2,3,16) 115.8599 estimate D2E/DX2 ! ! A23 A(13,3,14) 114.6949 estimate D2E/DX2 ! ! A24 A(13,3,15) 111.0519 estimate D2E/DX2 ! ! A25 A(13,3,16) 76.8385 estimate D2E/DX2 ! ! A26 A(14,3,15) 65.0177 estimate D2E/DX2 ! ! A27 A(14,3,16) 101.4512 estimate D2E/DX2 ! ! A28 A(15,3,16) 42.369 estimate D2E/DX2 ! ! A29 A(3,4,5) 103.381 estimate D2E/DX2 ! ! A30 A(5,4,13) 115.8599 estimate D2E/DX2 ! ! A31 A(5,4,14) 115.1063 estimate D2E/DX2 ! ! A32 A(5,4,15) 118.8601 estimate D2E/DX2 ! ! A33 A(5,4,16) 119.6471 estimate D2E/DX2 ! ! A34 A(13,4,14) 42.369 estimate D2E/DX2 ! ! A35 A(13,4,15) 101.4512 estimate D2E/DX2 ! ! A36 A(13,4,16) 76.8385 estimate D2E/DX2 ! ! A37 A(14,4,15) 65.0177 estimate D2E/DX2 ! ! A38 A(14,4,16) 111.0519 estimate D2E/DX2 ! ! A39 A(15,4,16) 114.6949 estimate D2E/DX2 ! ! A40 A(2,5,4) 76.619 estimate D2E/DX2 ! ! A41 A(2,5,6) 76.6337 estimate D2E/DX2 ! ! A42 A(2,5,9) 99.5405 estimate D2E/DX2 ! ! A43 A(4,5,6) 121.6687 estimate D2E/DX2 ! ! A44 A(4,5,9) 117.4736 estimate D2E/DX2 ! ! A45 A(6,5,9) 117.4751 estimate D2E/DX2 ! ! A46 A(1,6,5) 103.3663 estimate D2E/DX2 ! ! A47 A(5,6,7) 115.8404 estimate D2E/DX2 ! ! A48 A(5,6,10) 118.8737 estimate D2E/DX2 ! ! A49 A(5,6,11) 119.6479 estimate D2E/DX2 ! ! A50 A(5,6,12) 115.0945 estimate D2E/DX2 ! ! A51 A(7,6,10) 101.4448 estimate D2E/DX2 ! ! A52 A(7,6,11) 76.8206 estimate D2E/DX2 ! ! A53 A(7,6,12) 42.3626 estimate D2E/DX2 ! ! A54 A(10,6,11) 114.7028 estimate D2E/DX2 ! ! A55 A(10,6,12) 65.0166 estimate D2E/DX2 ! ! A56 A(11,6,12) 111.0333 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 64.7823 estimate D2E/DX2 ! ! D2 D(6,1,2,5) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,2,8) -93.9252 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 175.9594 estimate D2E/DX2 ! ! D5 D(7,1,2,5) 111.1771 estimate D2E/DX2 ! ! D6 D(7,1,2,8) 17.2519 estimate D2E/DX2 ! ! D7 D(10,1,2,3) 39.6914 estimate D2E/DX2 ! ! D8 D(10,1,2,5) -25.0909 estimate D2E/DX2 ! ! D9 D(10,1,2,8) -119.0161 estimate D2E/DX2 ! ! D10 D(11,1,2,3) 86.8671 estimate D2E/DX2 ! ! D11 D(11,1,2,5) 22.0847 estimate D2E/DX2 ! ! D12 D(11,1,2,8) -71.8404 estimate D2E/DX2 ! ! D13 D(12,1,2,3) -34.3859 estimate D2E/DX2 ! ! D14 D(12,1,2,5) -99.1682 estimate D2E/DX2 ! ! D15 D(12,1,2,8) 166.9066 estimate D2E/DX2 ! ! D16 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D17 D(1,2,3,4) -64.7897 estimate D2E/DX2 ! ! D18 D(1,2,3,13) -176.0017 estimate D2E/DX2 ! ! D19 D(1,2,3,14) 34.3919 estimate D2E/DX2 ! ! D20 D(1,2,3,15) -39.6874 estimate D2E/DX2 ! ! D21 D(1,2,3,16) -86.8765 estimate D2E/DX2 ! ! D22 D(5,2,3,4) 0.0 estimate D2E/DX2 ! ! D23 D(5,2,3,13) -111.2119 estimate D2E/DX2 ! ! D24 D(5,2,3,14) 99.1816 estimate D2E/DX2 ! ! D25 D(5,2,3,15) 25.1023 estimate D2E/DX2 ! ! D26 D(5,2,3,16) -22.0868 estimate D2E/DX2 ! ! D27 D(8,2,3,4) 93.9181 estimate D2E/DX2 ! ! D28 D(8,2,3,13) -17.2939 estimate D2E/DX2 ! ! D29 D(8,2,3,14) -166.9003 estimate D2E/DX2 ! ! D30 D(8,2,3,15) 119.0204 estimate D2E/DX2 ! ! D31 D(8,2,3,16) 71.8313 estimate D2E/DX2 ! ! D32 D(1,2,5,4) 127.6768 estimate D2E/DX2 ! ! D33 D(1,2,5,6) 0.0 estimate D2E/DX2 ! ! D34 D(1,2,5,9) -116.1629 estimate D2E/DX2 ! ! D35 D(3,2,5,4) 0.0 estimate D2E/DX2 ! ! D36 D(3,2,5,6) -127.6768 estimate D2E/DX2 ! ! D37 D(3,2,5,9) 116.1603 estimate D2E/DX2 ! ! D38 D(8,2,5,4) -116.1603 estimate D2E/DX2 ! ! D39 D(8,2,5,6) 116.1629 estimate D2E/DX2 ! ! D40 D(8,2,5,9) 0.0 estimate D2E/DX2 ! ! D41 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D42 D(3,4,5,2) 0.0 estimate D2E/DX2 ! ! D43 D(3,4,5,6) 64.7897 estimate D2E/DX2 ! ! D44 D(3,4,5,9) -93.9181 estimate D2E/DX2 ! ! D45 D(13,4,5,2) 22.0868 estimate D2E/DX2 ! ! D46 D(13,4,5,6) 86.8765 estimate D2E/DX2 ! ! D47 D(13,4,5,9) -71.8313 estimate D2E/DX2 ! ! D48 D(14,4,5,2) -25.1023 estimate D2E/DX2 ! ! D49 D(14,4,5,6) 39.6874 estimate D2E/DX2 ! ! D50 D(14,4,5,9) -119.0204 estimate D2E/DX2 ! ! D51 D(15,4,5,2) -99.1816 estimate D2E/DX2 ! ! D52 D(15,4,5,6) -34.3919 estimate D2E/DX2 ! ! D53 D(15,4,5,9) 166.9003 estimate D2E/DX2 ! ! D54 D(16,4,5,2) 111.2119 estimate D2E/DX2 ! ! D55 D(16,4,5,6) 176.0017 estimate D2E/DX2 ! ! D56 D(16,4,5,9) 17.2939 estimate D2E/DX2 ! ! D57 D(2,5,6,1) 0.0 estimate D2E/DX2 ! ! D58 D(2,5,6,7) -22.0847 estimate D2E/DX2 ! ! D59 D(2,5,6,10) 99.1682 estimate D2E/DX2 ! ! D60 D(2,5,6,11) -111.1771 estimate D2E/DX2 ! ! D61 D(2,5,6,12) 25.0909 estimate D2E/DX2 ! ! D62 D(4,5,6,1) -64.7823 estimate D2E/DX2 ! ! D63 D(4,5,6,7) -86.8671 estimate D2E/DX2 ! ! D64 D(4,5,6,10) 34.3859 estimate D2E/DX2 ! ! D65 D(4,5,6,11) -175.9594 estimate D2E/DX2 ! ! D66 D(4,5,6,12) -39.6914 estimate D2E/DX2 ! ! D67 D(9,5,6,1) 93.9252 estimate D2E/DX2 ! ! D68 D(9,5,6,7) 71.8404 estimate D2E/DX2 ! ! D69 D(9,5,6,10) -166.9066 estimate D2E/DX2 ! ! D70 D(9,5,6,11) -17.2519 estimate D2E/DX2 ! ! D71 D(9,5,6,12) 119.0161 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 -0.178446 1.206249 -1.070375 2 6 0 0.414104 0.000017 -1.389707 3 6 0 -0.178446 -1.206275 -1.069999 4 6 0 -0.178446 -1.206275 1.069999 5 6 0 0.414104 0.000017 1.389707 6 6 0 -0.178446 1.206249 1.070375 7 1 0 0.340439 2.123829 -1.275598 8 1 0 1.475605 0.000003 -1.568112 9 1 0 1.475605 0.000003 1.568112 10 1 0 -1.249752 1.280854 1.096281 11 1 0 0.340439 2.123829 1.275598 12 1 0 -1.249752 1.280854 -1.096281 13 1 0 0.340210 -2.123910 -1.275592 14 1 0 -1.249774 -1.280725 -1.096049 15 1 0 -1.249774 -1.280725 1.096049 16 1 0 0.340210 -2.123910 1.275592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381334 0.000000 3 C 2.412524 1.381474 0.000000 4 C 3.225131 2.802929 2.139998 0.000000 5 C 2.803233 2.779414 2.802929 1.381474 0.000000 6 C 2.140750 2.803233 3.225131 2.412524 1.381334 7 H 1.073923 2.128151 3.376552 4.106173 3.408791 8 H 2.106812 1.076389 2.106919 3.339255 3.142527 9 H 3.339540 3.142527 3.339255 2.106919 1.076389 10 H 2.418194 3.254089 3.467892 2.708172 2.120155 11 H 2.571922 3.408791 4.106173 3.376552 2.128151 12 H 1.074213 2.120155 2.708172 3.467892 3.254089 13 H 3.376548 2.128274 1.073930 2.571547 3.408863 14 H 2.708033 2.120147 1.074228 2.417654 3.253886 15 H 3.467878 3.253886 2.417654 1.074228 2.120147 16 H 4.106400 3.408863 2.571547 1.073930 2.128274 6 7 8 9 10 6 C 0.000000 7 H 2.571922 0.000000 8 H 3.339540 2.425861 0.000000 9 H 2.106812 3.726382 3.136224 0.000000 10 H 1.074213 2.977436 4.020838 3.048077 0.000000 11 H 1.073923 2.551196 3.726382 2.425861 1.808720 12 H 2.418194 1.808720 3.048077 4.020838 2.192562 13 H 4.106400 4.247739 2.426045 3.726497 4.443667 14 H 3.467878 3.761915 3.048081 4.020660 3.371646 15 H 2.708033 4.443476 4.020660 3.048081 2.561579 16 H 3.376548 4.954983 3.726497 2.426045 3.761987 11 12 13 14 15 11 H 0.000000 12 H 2.977436 0.000000 13 H 4.954983 3.761987 0.000000 14 H 4.443476 2.561579 1.808659 0.000000 15 H 3.761915 3.371646 2.977195 2.192098 0.000000 16 H 4.247739 4.443667 2.551184 2.977195 1.808659 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178446 -1.206249 1.070375 2 6 0 0.414104 -0.000017 1.389707 3 6 0 -0.178446 1.206275 1.069999 4 6 0 -0.178446 1.206275 -1.069999 5 6 0 0.414104 -0.000017 -1.389707 6 6 0 -0.178446 -1.206249 -1.070375 7 1 0 0.340439 -2.123829 1.275598 8 1 0 1.475605 -0.000003 1.568112 9 1 0 1.475605 -0.000003 -1.568112 10 1 0 -1.249752 -1.280854 -1.096281 11 1 0 0.340439 -2.123829 -1.275598 12 1 0 -1.249752 -1.280854 1.096281 13 1 0 0.340210 2.123910 1.275592 14 1 0 -1.249774 1.280725 1.096049 15 1 0 -1.249774 1.280725 -1.096049 16 1 0 0.340210 2.123910 -1.275592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353343 3.7581403 2.3802043 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 228.8305672595 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19757589. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540456129 A.U. after 12 cycles Convg = 0.7973D-08 -V/T = 2.0087 ********************************************************************** 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 -- -10.17904 -10.17903 -10.17901 -10.17901 -10.16594 Alpha occ. eigenvalues -- -10.16591 -0.80358 -0.75961 -0.69095 -0.63892 Alpha occ. eigenvalues -- -0.56783 -0.52635 -0.48259 -0.45116 -0.43956 Alpha occ. eigenvalues -- -0.39946 -0.38161 -0.37385 -0.35301 -0.34420 Alpha occ. eigenvalues -- -0.33469 -0.23451 -0.20692 Alpha virt. eigenvalues -- 0.00103 0.02214 0.09749 0.11804 0.13195 Alpha virt. eigenvalues -- 0.14519 0.14689 0.17899 0.18957 0.19805 Alpha virt. eigenvalues -- 0.20300 0.23940 0.24203 0.26946 0.33069 Alpha virt. eigenvalues -- 0.36954 0.41458 0.48172 0.50558 0.54224 Alpha virt. eigenvalues -- 0.55701 0.55980 0.57928 0.61239 0.62061 Alpha virt. eigenvalues -- 0.64038 0.64997 0.67851 0.72217 0.74154 Alpha virt. eigenvalues -- 0.78762 0.80557 0.84670 0.86293 0.88316 Alpha virt. eigenvalues -- 0.88549 0.89236 0.90485 0.91760 0.93642 Alpha virt. eigenvalues -- 0.95249 0.96993 0.99368 1.02583 1.13141 Alpha virt. eigenvalues -- 1.15341 1.22138 1.24587 1.29323 1.42469 Alpha virt. eigenvalues -- 1.52136 1.55522 1.56360 1.63389 1.66340 Alpha virt. eigenvalues -- 1.73482 1.77649 1.82346 1.86833 1.91867 Alpha virt. eigenvalues -- 1.97190 2.03256 2.05918 2.07504 2.10035 Alpha virt. eigenvalues -- 2.10198 2.17877 2.19803 2.27056 2.27179 Alpha virt. eigenvalues -- 2.32423 2.33687 2.38879 2.52133 2.53156 Alpha virt. eigenvalues -- 2.59532 2.61002 2.77429 2.82980 2.87312 Alpha virt. eigenvalues -- 2.92589 4.14233 4.27747 4.31857 4.40364 Alpha virt. eigenvalues -- 4.43178 4.54714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096550 0.576055 -0.041910 -0.025166 -0.029039 0.108602 2 C 0.576055 4.717755 0.575781 -0.029068 -0.050037 -0.029039 3 C -0.041910 0.575781 5.096602 0.108952 -0.029068 -0.025166 4 C -0.025166 -0.029068 0.108952 5.096602 0.575781 -0.041910 5 C -0.029039 -0.050037 -0.029068 0.575781 4.717755 0.576055 6 C 0.108602 -0.029039 -0.025166 -0.041910 0.576055 5.096550 7 H 0.366578 -0.025945 0.005722 0.000257 0.000407 -0.008853 8 H -0.056195 0.380597 -0.056206 0.000436 -0.001399 0.000436 9 H 0.000436 -0.001399 0.000436 -0.056206 0.380597 -0.056195 10 H -0.014655 -0.001680 0.001408 -0.009744 -0.035268 0.372711 11 H -0.008853 0.000407 0.000257 0.005722 -0.025945 0.366578 12 H 0.372711 -0.035268 -0.009744 0.001408 -0.001680 -0.014655 13 H 0.005722 -0.025944 0.366576 -0.008886 0.000407 0.000257 14 H -0.009740 -0.035269 0.372700 -0.014694 -0.001679 0.001411 15 H 0.001411 -0.001679 -0.014694 0.372700 -0.035269 -0.009740 16 H 0.000257 0.000407 -0.008886 0.366576 -0.025944 0.005722 7 8 9 10 11 12 1 C 0.366578 -0.056195 0.000436 -0.014655 -0.008853 0.372711 2 C -0.025945 0.380597 -0.001399 -0.001680 0.000407 -0.035268 3 C 0.005722 -0.056206 0.000436 0.001408 0.000257 -0.009744 4 C 0.000257 0.000436 -0.056206 -0.009744 0.005722 0.001408 5 C 0.000407 -0.001399 0.380597 -0.035268 -0.025945 -0.001680 6 C -0.008853 0.000436 -0.056195 0.372711 0.366578 -0.014655 7 H 0.567321 -0.007522 0.000077 0.001112 -0.002165 -0.042044 8 H -0.007522 0.619640 -0.000457 -0.000072 0.000077 0.006183 9 H 0.000077 -0.000457 0.619640 0.006183 -0.007522 -0.000072 10 H 0.001112 -0.000072 0.006183 0.574819 -0.042044 -0.005131 11 H -0.002165 0.000077 -0.007522 -0.042044 0.567321 0.001112 12 H -0.042044 0.006183 -0.000072 -0.005131 0.001112 0.574819 13 H -0.000240 -0.007516 0.000077 -0.000011 -0.000002 -0.000053 14 H -0.000053 0.006182 -0.000072 -0.000226 -0.000011 0.005327 15 H -0.000011 -0.000072 0.006182 0.005327 -0.000053 -0.000226 16 H -0.000002 0.000077 -0.007516 -0.000053 -0.000240 -0.000011 13 14 15 16 1 C 0.005722 -0.009740 0.001411 0.000257 2 C -0.025944 -0.035269 -0.001679 0.000407 3 C 0.366576 0.372700 -0.014694 -0.008886 4 C -0.008886 -0.014694 0.372700 0.366576 5 C 0.000407 -0.001679 -0.035269 -0.025944 6 C 0.000257 0.001411 -0.009740 0.005722 7 H -0.000240 -0.000053 -0.000011 -0.000002 8 H -0.007516 0.006182 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006182 -0.007516 10 H -0.000011 -0.000226 0.005327 -0.000053 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000053 0.005327 -0.000226 -0.000011 13 H 0.567325 -0.042033 0.001115 -0.002168 14 H -0.042033 0.574854 -0.005142 0.001115 15 H 0.001115 -0.005142 0.574854 -0.042033 16 H -0.002168 0.001115 -0.042033 0.567325 Mulliken atomic charges: 1 1 C -0.342763 2 C -0.015676 3 C -0.342761 4 C -0.342761 5 C -0.015676 6 C -0.342763 7 H 0.145363 8 H 0.115811 9 H 0.115811 10 H 0.147323 11 H 0.145363 12 H 0.147323 13 H 0.145373 14 H 0.147330 15 H 0.147330 16 H 0.145373 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050078 2 C 0.100135 3 C -0.050057 4 C -0.050057 5 C 0.100135 6 C -0.050078 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 585.5558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0562 Y= 0.0002 Z= 0.0000 Tot= 0.0562 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4704 YY= -35.5380 ZZ= -42.6474 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4149 YY= 2.3473 ZZ= -4.7621 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1666 YYY= -0.0009 ZZZ= 0.0000 XYY= 1.5962 XXY= -0.0014 XXZ= 0.0000 XZZ= 2.1724 YZZ= 0.0032 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7949 YYYY= -311.9379 ZZZZ= -413.3940 XXXY= 0.0028 XXXZ= 0.0000 YYYX= 0.0015 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.7149 XXZZ= -75.5250 YYZZ= -115.8940 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0018 N-N= 2.288305672595D+02 E-N=-1.000081378281D+03 KE= 2.325255568975D+02 Symmetry A' KE= 1.161678017160D+02 Symmetry A" KE= 1.163577551815D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001240650 0.002129571 0.002429530 2 6 -0.002329510 -0.000001054 -0.009639857 3 6 0.001215091 -0.002131798 0.002519365 4 6 0.001215091 -0.002131798 -0.002519365 5 6 -0.002329510 -0.000001054 0.009639857 6 6 0.001240650 0.002129571 -0.002429530 7 1 0.003777012 0.008260459 -0.002910920 8 1 0.010213212 0.000000036 -0.000966490 9 1 0.010213212 0.000000036 0.000966490 10 1 -0.008953087 0.001033359 0.000731861 11 1 0.003777012 0.008260459 0.002910920 12 1 -0.008953087 0.001033359 -0.000731861 13 1 0.003783074 -0.008254139 -0.002905379 14 1 -0.008946442 -0.001036433 -0.000755606 15 1 -0.008946442 -0.001036433 0.000755606 16 1 0.003783074 -0.008254139 0.002905379 ------------------------------------------------------------------- Cartesian Forces: Max 0.010213212 RMS 0.004887253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012529049 RMS 0.002974554 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 -- first step. ITU= 0 Eigenvalues --- 0.02342 0.02799 0.03229 0.03349 0.03681 Eigenvalues --- 0.03734 0.04012 0.04209 0.04302 0.05079 Eigenvalues --- 0.05174 0.05284 0.05603 0.05795 0.06355 Eigenvalues --- 0.06457 0.07423 0.11035 0.11718 0.12499 Eigenvalues --- 0.13361 0.13380 0.14896 0.15014 0.15370 Eigenvalues --- 0.15492 0.15501 0.16386 0.28641 0.28712 Eigenvalues --- 0.28950 0.29374 0.29549 0.30354 0.31865 Eigenvalues --- 0.32323 0.36434 0.36434 0.38635 0.42832 Eigenvalues --- 0.47495 0.47642 RFO step: Lambda=-4.18165722D-03 EMin= 2.34197737D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01351429 RMS(Int)= 0.00003657 Iteration 2 RMS(Cart)= 0.00002040 RMS(Int)= 0.00001360 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001360 ClnCor: largest displacement from symmetrization is 6.02D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 0.01252 0.00000 0.02577 0.02577 2.63611 R2 4.04543 -0.00129 0.00000 0.03130 0.03128 4.07671 R3 2.02942 0.00682 0.00000 0.02378 0.02379 2.05321 R4 4.56972 0.00203 0.00000 0.03614 0.03612 4.60585 R5 4.86023 0.00274 0.00000 0.04575 0.04576 4.90599 R6 2.02997 0.00671 0.00000 0.02244 0.02245 2.05242 R7 2.61061 0.01253 0.00000 0.02581 0.02581 2.63641 R8 5.25233 0.00318 0.00000 0.05742 0.05742 5.30976 R9 2.03408 0.01023 0.00000 0.02777 0.02777 2.06185 R10 4.04401 -0.00131 0.00000 0.03095 0.03093 4.07494 R11 2.02943 0.00682 0.00000 0.02377 0.02378 2.05321 R12 2.03000 0.00670 0.00000 0.02243 0.02244 2.05244 R13 4.56870 0.00202 0.00000 0.03603 0.03602 4.60472 R14 4.85952 0.00273 0.00000 0.04542 0.04543 4.90495 R15 2.61061 0.01253 0.00000 0.02581 0.02581 2.63641 R16 4.85952 0.00273 0.00000 0.04542 0.04543 4.90495 R17 4.56870 0.00202 0.00000 0.03603 0.03602 4.60472 R18 2.03000 0.00670 0.00000 0.02243 0.02244 2.05244 R19 2.02943 0.00682 0.00000 0.02377 0.02378 2.05321 R20 2.61034 0.01252 0.00000 0.02577 0.02577 2.63611 R21 2.03408 0.01023 0.00000 0.02777 0.02777 2.06185 R22 4.86023 0.00274 0.00000 0.04575 0.04576 4.90599 R23 2.02997 0.00671 0.00000 0.02244 0.02245 2.05242 R24 2.02942 0.00682 0.00000 0.02378 0.02379 2.05321 R25 4.56972 0.00203 0.00000 0.03614 0.03612 4.60585 A1 1.80408 -0.00026 0.00000 0.00280 0.00278 1.80686 A2 2.08825 0.00087 0.00000 0.00252 0.00251 2.09076 A3 2.00878 0.00048 0.00000 0.00291 0.00288 2.01166 A4 2.02180 0.00064 0.00000 0.00472 0.00470 2.02650 A5 2.07474 0.00048 0.00000 -0.00057 -0.00057 2.07417 A6 1.93790 -0.00012 0.00000 0.00059 0.00057 1.93847 A7 1.34077 -0.00126 0.00000 0.00125 0.00125 1.34202 A8 2.00194 -0.00130 0.00000 -0.00412 -0.00411 1.99783 A9 0.73937 0.00187 0.00000 0.00096 0.00094 0.74031 A10 1.13475 -0.00138 0.00000 -0.00288 -0.00287 1.13189 A11 1.77055 0.00002 0.00000 -0.00249 -0.00249 1.76806 A12 2.12352 0.00105 0.00000 0.00565 0.00561 2.12913 A13 1.33751 0.00026 0.00000 -0.00280 -0.00278 1.33473 A14 2.05033 -0.00053 0.00000 -0.00454 -0.00455 2.04578 A15 1.33725 0.00026 0.00000 -0.00286 -0.00284 1.33442 A16 2.05030 -0.00053 0.00000 -0.00454 -0.00455 2.04575 A17 1.73731 -0.00031 0.00000 -0.00165 -0.00168 1.73563 A18 1.80434 -0.00026 0.00000 0.00286 0.00284 1.80718 A19 2.08824 0.00086 0.00000 0.00241 0.00241 2.09065 A20 2.07450 0.00049 0.00000 -0.00053 -0.00053 2.07397 A21 2.00898 0.00049 0.00000 0.00300 0.00297 2.01195 A22 2.02214 0.00064 0.00000 0.00476 0.00474 2.02687 A23 2.00180 -0.00130 0.00000 -0.00413 -0.00413 1.99767 A24 1.93822 -0.00012 0.00000 0.00059 0.00057 1.93880 A25 1.34108 -0.00126 0.00000 0.00122 0.00122 1.34230 A26 1.13477 -0.00137 0.00000 -0.00278 -0.00276 1.13201 A27 1.77066 0.00003 0.00000 -0.00237 -0.00237 1.76829 A28 0.73948 0.00187 0.00000 0.00099 0.00097 0.74045 A29 1.80434 -0.00026 0.00000 0.00286 0.00284 1.80718 A30 2.02214 0.00064 0.00000 0.00476 0.00474 2.02687 A31 2.00898 0.00049 0.00000 0.00300 0.00297 2.01195 A32 2.07450 0.00049 0.00000 -0.00053 -0.00053 2.07397 A33 2.08824 0.00086 0.00000 0.00241 0.00241 2.09065 A34 0.73948 0.00187 0.00000 0.00099 0.00097 0.74045 A35 1.77066 0.00003 0.00000 -0.00237 -0.00237 1.76829 A36 1.34108 -0.00126 0.00000 0.00122 0.00122 1.34230 A37 1.13477 -0.00137 0.00000 -0.00278 -0.00276 1.13201 A38 1.93822 -0.00012 0.00000 0.00059 0.00057 1.93880 A39 2.00180 -0.00130 0.00000 -0.00413 -0.00413 1.99767 A40 1.33725 0.00026 0.00000 -0.00286 -0.00284 1.33442 A41 1.33751 0.00026 0.00000 -0.00280 -0.00278 1.33473 A42 1.73731 -0.00031 0.00000 -0.00165 -0.00168 1.73563 A43 2.12352 0.00105 0.00000 0.00565 0.00561 2.12913 A44 2.05030 -0.00053 0.00000 -0.00454 -0.00455 2.04575 A45 2.05033 -0.00053 0.00000 -0.00454 -0.00455 2.04578 A46 1.80408 -0.00026 0.00000 0.00280 0.00278 1.80686 A47 2.02180 0.00064 0.00000 0.00472 0.00470 2.02650 A48 2.07474 0.00048 0.00000 -0.00057 -0.00057 2.07417 A49 2.08825 0.00087 0.00000 0.00252 0.00251 2.09076 A50 2.00878 0.00048 0.00000 0.00291 0.00288 2.01166 A51 1.77055 0.00002 0.00000 -0.00249 -0.00249 1.76806 A52 1.34077 -0.00126 0.00000 0.00125 0.00125 1.34202 A53 0.73937 0.00187 0.00000 0.00096 0.00094 0.74031 A54 2.00194 -0.00130 0.00000 -0.00412 -0.00411 1.99783 A55 1.13475 -0.00138 0.00000 -0.00288 -0.00287 1.13189 A56 1.93790 -0.00012 0.00000 0.00059 0.00057 1.93847 D1 1.13066 -0.00004 0.00000 -0.00906 -0.00907 1.12160 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.63930 0.00011 0.00000 0.00238 0.00238 -1.63692 D4 3.07107 0.00018 0.00000 -0.00328 -0.00329 3.06778 D5 1.94041 0.00022 0.00000 0.00578 0.00578 1.94618 D6 0.30110 0.00034 0.00000 0.00816 0.00816 0.30926 D7 0.69275 -0.00136 0.00000 -0.01132 -0.01133 0.68142 D8 -0.43792 -0.00132 0.00000 -0.00226 -0.00226 -0.44018 D9 -2.07722 -0.00120 0.00000 0.00012 0.00012 -2.07710 D10 1.51612 0.00098 0.00000 -0.00869 -0.00871 1.50741 D11 0.38545 0.00102 0.00000 0.00037 0.00036 0.38581 D12 -1.25385 0.00114 0.00000 0.00275 0.00274 -1.25111 D13 -0.60015 -0.00009 0.00000 -0.00899 -0.00899 -0.60914 D14 -1.73081 -0.00005 0.00000 0.00007 0.00008 -1.73074 D15 2.91307 0.00007 0.00000 0.00245 0.00246 2.91553 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.13079 0.00004 0.00000 0.00903 0.00904 -1.12175 D18 -3.07181 -0.00018 0.00000 0.00326 0.00327 -3.06854 D19 0.60025 0.00010 0.00000 0.00914 0.00914 0.60940 D20 -0.69268 0.00136 0.00000 0.01130 0.01130 -0.68137 D21 -1.51628 -0.00099 0.00000 0.00860 0.00862 -1.50766 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.94101 -0.00022 0.00000 -0.00577 -0.00577 -1.94678 D24 1.73105 0.00006 0.00000 0.00011 0.00010 1.73115 D25 0.43812 0.00132 0.00000 0.00227 0.00226 0.44038 D26 -0.38549 -0.00103 0.00000 -0.00043 -0.00041 -0.38590 D27 1.63918 -0.00012 0.00000 -0.00241 -0.00241 1.63677 D28 -0.30183 -0.00034 0.00000 -0.00818 -0.00818 -0.31001 D29 -2.91296 -0.00006 0.00000 -0.00230 -0.00231 -2.91527 D30 2.07730 0.00120 0.00000 -0.00014 -0.00015 2.07715 D31 1.25369 -0.00114 0.00000 -0.00284 -0.00283 1.25087 D32 2.22838 0.00095 0.00000 0.00916 0.00914 2.23752 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02742 0.00047 0.00000 0.00458 0.00457 -2.02286 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.22838 -0.00095 0.00000 -0.00916 -0.00914 -2.23752 D37 2.02738 -0.00047 0.00000 -0.00458 -0.00457 2.02281 D38 -2.02738 0.00047 0.00000 0.00458 0.00457 -2.02281 D39 2.02742 -0.00047 0.00000 -0.00458 -0.00457 2.02286 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.13079 -0.00004 0.00000 -0.00903 -0.00904 1.12175 D44 -1.63918 0.00012 0.00000 0.00241 0.00241 -1.63677 D45 0.38549 0.00103 0.00000 0.00043 0.00041 0.38590 D46 1.51628 0.00099 0.00000 -0.00860 -0.00862 1.50766 D47 -1.25369 0.00114 0.00000 0.00284 0.00283 -1.25087 D48 -0.43812 -0.00132 0.00000 -0.00227 -0.00226 -0.44038 D49 0.69268 -0.00136 0.00000 -0.01130 -0.01130 0.68137 D50 -2.07730 -0.00120 0.00000 0.00014 0.00015 -2.07715 D51 -1.73105 -0.00006 0.00000 -0.00011 -0.00010 -1.73115 D52 -0.60025 -0.00010 0.00000 -0.00914 -0.00914 -0.60940 D53 2.91296 0.00006 0.00000 0.00230 0.00231 2.91527 D54 1.94101 0.00022 0.00000 0.00577 0.00577 1.94678 D55 3.07181 0.00018 0.00000 -0.00326 -0.00327 3.06854 D56 0.30183 0.00034 0.00000 0.00818 0.00818 0.31001 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.38545 -0.00102 0.00000 -0.00037 -0.00036 -0.38581 D59 1.73081 0.00005 0.00000 -0.00007 -0.00008 1.73074 D60 -1.94041 -0.00022 0.00000 -0.00578 -0.00578 -1.94618 D61 0.43792 0.00132 0.00000 0.00226 0.00226 0.44018 D62 -1.13066 0.00004 0.00000 0.00906 0.00907 -1.12160 D63 -1.51612 -0.00098 0.00000 0.00869 0.00871 -1.50741 D64 0.60015 0.00009 0.00000 0.00899 0.00899 0.60914 D65 -3.07107 -0.00018 0.00000 0.00328 0.00329 -3.06778 D66 -0.69275 0.00136 0.00000 0.01132 0.01133 -0.68142 D67 1.63930 -0.00011 0.00000 -0.00238 -0.00238 1.63692 D68 1.25385 -0.00114 0.00000 -0.00275 -0.00274 1.25111 D69 -2.91307 -0.00007 0.00000 -0.00245 -0.00246 -2.91553 D70 -0.30110 -0.00034 0.00000 -0.00816 -0.00816 -0.30926 D71 2.07722 0.00120 0.00000 -0.00012 -0.00012 2.07710 Item Value Threshold Converged? Maximum Force 0.012529 0.000450 NO RMS Force 0.002975 0.000300 NO Maximum Displacement 0.045926 0.001800 NO RMS Displacement 0.013515 0.001200 NO Predicted change in Energy=-2.153204D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178787 1.220076 -1.078651 2 6 0 0.413629 0.000014 -1.404901 3 6 0 -0.178821 -1.220088 -1.078183 4 6 0 -0.178821 -1.220088 1.078183 5 6 0 0.413629 0.000014 1.404901 6 6 0 -0.178787 1.220076 1.078651 7 1 0 0.345787 2.148132 -1.288512 8 1 0 1.489921 -0.000017 -1.583937 9 1 0 1.489921 -0.000017 1.583937 10 1 0 -1.261658 1.299922 1.103433 11 1 0 0.345787 2.148132 1.288512 12 1 0 -1.261658 1.299922 -1.103433 13 1 0 0.345574 -2.148165 -1.288411 14 1 0 -1.261704 -1.299831 -1.103233 15 1 0 -1.261704 -1.299831 1.103233 16 1 0 0.345574 -2.148165 1.288411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394971 0.000000 3 C 2.440164 1.395130 0.000000 4 C 3.256737 2.829373 2.156367 0.000000 5 C 2.829759 2.809802 2.829373 1.395130 0.000000 6 C 2.157303 2.829759 3.256737 2.440164 1.394971 7 H 1.086512 2.152338 3.415312 4.149863 3.445792 8 H 2.128033 1.091081 2.128158 3.370483 3.176721 9 H 3.370844 3.176721 3.370483 2.128158 1.091081 10 H 2.437310 3.284523 3.504631 2.742923 2.141782 11 H 2.596137 3.445792 4.149863 3.415312 2.152338 12 H 1.086094 2.141782 2.742923 3.504631 3.284523 13 H 3.415260 2.152411 1.086514 2.595590 3.445756 14 H 2.742854 2.141808 1.086104 2.436713 3.284368 15 H 3.504748 3.284368 2.436713 1.086104 2.141808 16 H 4.150058 3.445756 2.595590 1.086514 2.152411 6 7 8 9 10 6 C 0.000000 7 H 2.596137 0.000000 8 H 3.370844 2.451706 0.000000 9 H 2.128033 3.764910 3.167874 0.000000 10 H 1.086094 3.004120 4.059925 3.080895 0.000000 11 H 1.086512 2.577023 3.764910 2.451706 1.826908 12 H 2.437310 1.826908 3.080895 4.059925 2.206867 13 H 4.150058 4.296297 2.451817 3.764897 4.493709 14 H 3.504748 3.808780 3.080914 4.059783 3.409999 15 H 2.742854 4.493653 4.059783 3.080914 2.599754 16 H 3.415260 5.009860 3.764897 2.451817 3.808769 11 12 13 14 15 11 H 0.000000 12 H 3.004120 0.000000 13 H 5.009860 3.808769 0.000000 14 H 4.493653 2.599754 1.826829 0.000000 15 H 3.808780 3.409999 3.003826 2.206465 0.000000 16 H 4.296297 4.493709 2.576822 3.003826 1.826829 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178545 -1.220071 1.078651 2 6 0 0.413887 -0.000018 1.404901 3 6 0 -0.178545 1.220093 1.078183 4 6 0 -0.178545 1.220093 -1.078183 5 6 0 0.413887 -0.000018 -1.404901 6 6 0 -0.178545 -1.220071 -1.078651 7 1 0 0.346016 -2.148135 1.288512 8 1 0 1.490180 -0.000001 1.583937 9 1 0 1.490180 -0.000001 -1.583937 10 1 0 -1.261417 -1.299903 -1.103433 11 1 0 0.346016 -2.148135 -1.288512 12 1 0 -1.261417 -1.299903 1.103433 13 1 0 0.345863 2.148162 1.288411 14 1 0 -1.261427 1.299851 1.103233 15 1 0 -1.261427 1.299851 -1.103233 16 1 0 0.345863 2.148162 -1.288411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4379820 3.6926994 2.3319758 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 226.5248516085 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542681267 A.U. after 11 cycles Convg = 0.3844D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001450524 -0.001609225 -0.000450492 2 6 -0.001749841 0.000021759 -0.004408889 3 6 0.001427106 0.001589254 -0.000343407 4 6 0.001427106 0.001589254 0.000343407 5 6 -0.001749841 0.000021759 0.004408889 6 6 0.001450524 -0.001609225 0.000450492 7 1 -0.000052390 0.000105090 -0.001249523 8 1 0.000035803 -0.000000511 0.000543624 9 1 0.000035803 -0.000000511 -0.000543624 10 1 -0.000533537 0.000136334 0.000523290 11 1 -0.000052390 0.000105090 0.001249523 12 1 -0.000533537 0.000136334 -0.000523290 13 1 -0.000046766 -0.000105393 -0.001242937 14 1 -0.000530900 -0.000137309 -0.000546696 15 1 -0.000530900 -0.000137309 0.000546696 16 1 -0.000046766 -0.000105393 0.001242937 ------------------------------------------------------------------- Cartesian Forces: Max 0.004408889 RMS 0.001236331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001457910 RMS 0.000349429 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= -2.23D-03 DEPred=-2.15D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 1.73D-01 DXNew= 5.0454D-01 5.1955D-01 Trust test= 1.03D+00 RLast= 1.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02347 0.02736 0.02794 0.03355 0.03657 Eigenvalues --- 0.03742 0.03960 0.04191 0.04264 0.05059 Eigenvalues --- 0.05151 0.05255 0.05540 0.05771 0.06351 Eigenvalues --- 0.06446 0.07400 0.11007 0.11711 0.12441 Eigenvalues --- 0.13308 0.13329 0.14869 0.14993 0.15372 Eigenvalues --- 0.15488 0.15496 0.16409 0.28700 0.28799 Eigenvalues --- 0.29027 0.29428 0.29921 0.30450 0.31897 Eigenvalues --- 0.32353 0.36434 0.36719 0.38754 0.42982 Eigenvalues --- 0.47495 0.52898 RFO step: Lambda=-3.49921238D-04 EMin= 2.34691754D-02 Quartic linear search produced a step of 0.08483. Iteration 1 RMS(Cart)= 0.00583938 RMS(Int)= 0.00001189 Iteration 2 RMS(Cart)= 0.00000824 RMS(Int)= 0.00000785 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000785 ClnCor: largest displacement from symmetrization is 4.88D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63611 -0.00128 0.00219 -0.00311 -0.00092 2.63519 R2 4.07671 0.00078 0.00265 0.02520 0.02785 4.10456 R3 2.05321 -0.00008 0.00202 0.00038 0.00239 2.05560 R4 4.60585 0.00058 0.00306 0.02122 0.02429 4.63013 R5 4.90599 0.00086 0.00388 0.02733 0.03122 4.93721 R6 2.05242 0.00020 0.00190 0.00089 0.00278 2.05520 R7 2.63641 -0.00125 0.00219 -0.00303 -0.00084 2.63557 R8 5.30976 0.00146 0.00487 0.04462 0.04947 5.35923 R9 2.06185 -0.00005 0.00236 -0.00056 0.00180 2.06364 R10 4.07494 0.00075 0.00262 0.02471 0.02733 4.10228 R11 2.05321 -0.00008 0.00202 0.00039 0.00239 2.05561 R12 2.05244 0.00020 0.00190 0.00089 0.00278 2.05522 R13 4.60472 0.00058 0.00306 0.02104 0.02409 4.62882 R14 4.90495 0.00084 0.00385 0.02689 0.03076 4.93571 R15 2.63641 -0.00125 0.00219 -0.00303 -0.00084 2.63557 R16 4.90495 0.00084 0.00385 0.02689 0.03076 4.93571 R17 4.60472 0.00058 0.00306 0.02104 0.02409 4.62882 R18 2.05244 0.00020 0.00190 0.00089 0.00278 2.05522 R19 2.05321 -0.00008 0.00202 0.00039 0.00239 2.05561 R20 2.63611 -0.00128 0.00219 -0.00311 -0.00092 2.63519 R21 2.06185 -0.00005 0.00236 -0.00056 0.00180 2.06364 R22 4.90599 0.00086 0.00388 0.02733 0.03122 4.93721 R23 2.05242 0.00020 0.00190 0.00089 0.00278 2.05520 R24 2.05321 -0.00008 0.00202 0.00038 0.00239 2.05560 R25 4.60585 0.00058 0.00306 0.02122 0.02429 4.63013 A1 1.80686 0.00025 0.00024 0.00407 0.00431 1.81116 A2 2.09076 -0.00019 0.00021 -0.00191 -0.00170 2.08906 A3 2.01166 0.00024 0.00024 0.00262 0.00287 2.01453 A4 2.02650 0.00016 0.00040 0.00279 0.00320 2.02970 A5 2.07417 0.00004 -0.00005 -0.00107 -0.00113 2.07304 A6 1.93847 0.00010 0.00005 0.00164 0.00169 1.94016 A7 1.34202 0.00022 0.00011 0.00511 0.00520 1.34723 A8 1.99783 0.00002 -0.00035 0.00006 -0.00031 1.99752 A9 0.74031 -0.00010 0.00008 -0.00381 -0.00372 0.73659 A10 1.13189 -0.00010 -0.00024 0.00110 0.00085 1.13274 A11 1.76806 -0.00014 -0.00021 -0.00187 -0.00208 1.76598 A12 2.12913 -0.00040 0.00048 -0.00187 -0.00143 2.12770 A13 1.33473 -0.00025 -0.00024 -0.00407 -0.00431 1.33043 A14 2.04578 0.00013 -0.00039 -0.00085 -0.00126 2.04452 A15 1.33442 -0.00025 -0.00024 -0.00416 -0.00440 1.33002 A16 2.04575 0.00013 -0.00039 -0.00086 -0.00127 2.04449 A17 1.73563 0.00006 -0.00014 -0.00105 -0.00120 1.73443 A18 1.80718 0.00025 0.00024 0.00416 0.00440 1.81157 A19 2.09065 -0.00019 0.00020 -0.00198 -0.00178 2.08886 A20 2.07397 0.00004 -0.00005 -0.00109 -0.00114 2.07282 A21 2.01195 0.00024 0.00025 0.00272 0.00298 2.01493 A22 2.02687 0.00016 0.00040 0.00288 0.00329 2.03016 A23 1.99767 0.00002 -0.00035 0.00002 -0.00034 1.99733 A24 1.93880 0.00011 0.00005 0.00165 0.00170 1.94049 A25 1.34230 0.00022 0.00010 0.00508 0.00517 1.34747 A26 1.13201 -0.00009 -0.00023 0.00122 0.00098 1.13299 A27 1.76829 -0.00013 -0.00020 -0.00173 -0.00193 1.76636 A28 0.74045 -0.00009 0.00008 -0.00377 -0.00368 0.73678 A29 1.80718 0.00025 0.00024 0.00416 0.00440 1.81157 A30 2.02687 0.00016 0.00040 0.00288 0.00329 2.03016 A31 2.01195 0.00024 0.00025 0.00272 0.00298 2.01493 A32 2.07397 0.00004 -0.00005 -0.00109 -0.00114 2.07282 A33 2.09065 -0.00019 0.00020 -0.00198 -0.00178 2.08886 A34 0.74045 -0.00009 0.00008 -0.00377 -0.00368 0.73678 A35 1.76829 -0.00013 -0.00020 -0.00173 -0.00193 1.76636 A36 1.34230 0.00022 0.00010 0.00508 0.00517 1.34747 A37 1.13201 -0.00009 -0.00023 0.00122 0.00098 1.13299 A38 1.93880 0.00011 0.00005 0.00165 0.00170 1.94049 A39 1.99767 0.00002 -0.00035 0.00002 -0.00034 1.99733 A40 1.33442 -0.00025 -0.00024 -0.00416 -0.00440 1.33002 A41 1.33473 -0.00025 -0.00024 -0.00407 -0.00431 1.33043 A42 1.73563 0.00006 -0.00014 -0.00105 -0.00120 1.73443 A43 2.12913 -0.00040 0.00048 -0.00187 -0.00143 2.12770 A44 2.04575 0.00013 -0.00039 -0.00086 -0.00127 2.04449 A45 2.04578 0.00013 -0.00039 -0.00085 -0.00126 2.04452 A46 1.80686 0.00025 0.00024 0.00407 0.00431 1.81116 A47 2.02650 0.00016 0.00040 0.00279 0.00320 2.02970 A48 2.07417 0.00004 -0.00005 -0.00107 -0.00113 2.07304 A49 2.09076 -0.00019 0.00021 -0.00191 -0.00170 2.08906 A50 2.01166 0.00024 0.00024 0.00262 0.00287 2.01453 A51 1.76806 -0.00014 -0.00021 -0.00187 -0.00208 1.76598 A52 1.34202 0.00022 0.00011 0.00511 0.00520 1.34723 A53 0.74031 -0.00010 0.00008 -0.00381 -0.00372 0.73659 A54 1.99783 0.00002 -0.00035 0.00006 -0.00031 1.99752 A55 1.13189 -0.00010 -0.00024 0.00110 0.00085 1.13274 A56 1.93847 0.00010 0.00005 0.00164 0.00169 1.94016 D1 1.12160 -0.00030 -0.00077 -0.00767 -0.00844 1.11315 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.63692 0.00008 0.00020 0.00306 0.00326 -1.63366 D4 3.06778 -0.00007 -0.00028 -0.00262 -0.00290 3.06488 D5 1.94618 0.00023 0.00049 0.00505 0.00554 1.95172 D6 0.30926 0.00032 0.00069 0.00811 0.00880 0.31806 D7 0.68142 -0.00033 -0.00096 -0.00650 -0.00747 0.67395 D8 -0.44018 -0.00003 -0.00019 0.00118 0.00098 -0.43920 D9 -2.07710 0.00006 0.00001 0.00423 0.00423 -2.07286 D10 1.50741 -0.00035 -0.00074 -0.00967 -0.01040 1.49701 D11 0.38581 -0.00005 0.00003 -0.00200 -0.00196 0.38385 D12 -1.25111 0.00004 0.00023 0.00106 0.00130 -1.24981 D13 -0.60914 -0.00033 -0.00076 -0.00859 -0.00936 -0.61849 D14 -1.73074 -0.00003 0.00001 -0.00092 -0.00091 -1.73165 D15 2.91553 0.00006 0.00021 0.00214 0.00235 2.91787 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.12175 0.00030 0.00077 0.00763 0.00840 -1.11336 D18 -3.06854 0.00007 0.00028 0.00254 0.00282 -3.06571 D19 0.60940 0.00034 0.00078 0.00876 0.00954 0.61893 D20 -0.68137 0.00033 0.00096 0.00648 0.00745 -0.67392 D21 -1.50766 0.00035 0.00073 0.00956 0.01029 -1.49737 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.94678 -0.00024 -0.00049 -0.00509 -0.00557 -1.95235 D24 1.73115 0.00004 0.00001 0.00113 0.00114 1.73229 D25 0.44038 0.00003 0.00019 -0.00115 -0.00095 0.43944 D26 -0.38590 0.00005 -0.00004 0.00193 0.00189 -0.38401 D27 1.63677 -0.00009 -0.00020 -0.00310 -0.00330 1.63347 D28 -0.31001 -0.00032 -0.00069 -0.00818 -0.00888 -0.31889 D29 -2.91527 -0.00005 -0.00020 -0.00197 -0.00216 -2.91743 D30 2.07715 -0.00006 -0.00001 -0.00425 -0.00425 2.07290 D31 1.25087 -0.00004 -0.00024 -0.00117 -0.00141 1.24946 D32 2.23752 -0.00021 0.00078 0.00194 0.00273 2.24025 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02286 -0.00011 0.00039 0.00096 0.00136 -2.02150 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.23752 0.00021 -0.00078 -0.00194 -0.00273 -2.24025 D37 2.02281 0.00011 -0.00039 -0.00098 -0.00137 2.02144 D38 -2.02281 -0.00011 0.00039 0.00098 0.00137 -2.02144 D39 2.02286 0.00011 -0.00039 -0.00096 -0.00136 2.02150 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.12175 -0.00030 -0.00077 -0.00763 -0.00840 1.11336 D44 -1.63677 0.00009 0.00020 0.00310 0.00330 -1.63347 D45 0.38590 -0.00005 0.00004 -0.00193 -0.00189 0.38401 D46 1.50766 -0.00035 -0.00073 -0.00956 -0.01029 1.49737 D47 -1.25087 0.00004 0.00024 0.00117 0.00141 -1.24946 D48 -0.44038 -0.00003 -0.00019 0.00115 0.00095 -0.43944 D49 0.68137 -0.00033 -0.00096 -0.00648 -0.00745 0.67392 D50 -2.07715 0.00006 0.00001 0.00425 0.00425 -2.07290 D51 -1.73115 -0.00004 -0.00001 -0.00113 -0.00114 -1.73229 D52 -0.60940 -0.00034 -0.00078 -0.00876 -0.00954 -0.61893 D53 2.91527 0.00005 0.00020 0.00197 0.00216 2.91743 D54 1.94678 0.00024 0.00049 0.00509 0.00557 1.95235 D55 3.06854 -0.00007 -0.00028 -0.00254 -0.00282 3.06571 D56 0.31001 0.00032 0.00069 0.00818 0.00888 0.31889 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.38581 0.00005 -0.00003 0.00200 0.00196 -0.38385 D59 1.73074 0.00003 -0.00001 0.00092 0.00091 1.73165 D60 -1.94618 -0.00023 -0.00049 -0.00505 -0.00554 -1.95172 D61 0.44018 0.00003 0.00019 -0.00118 -0.00098 0.43920 D62 -1.12160 0.00030 0.00077 0.00767 0.00844 -1.11315 D63 -1.50741 0.00035 0.00074 0.00967 0.01040 -1.49701 D64 0.60914 0.00033 0.00076 0.00859 0.00936 0.61849 D65 -3.06778 0.00007 0.00028 0.00262 0.00290 -3.06488 D66 -0.68142 0.00033 0.00096 0.00650 0.00747 -0.67395 D67 1.63692 -0.00008 -0.00020 -0.00306 -0.00326 1.63366 D68 1.25111 -0.00004 -0.00023 -0.00106 -0.00130 1.24981 D69 -2.91553 -0.00006 -0.00021 -0.00214 -0.00235 -2.91787 D70 -0.30926 -0.00032 -0.00069 -0.00811 -0.00880 -0.31806 D71 2.07710 -0.00006 -0.00001 -0.00423 -0.00423 2.07286 Item Value Threshold Converged? Maximum Force 0.001458 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.024736 0.001800 NO RMS Displacement 0.005838 0.001200 NO Predicted change in Energy=-1.836649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178108 1.219188 -1.086020 2 6 0 0.411813 0.000017 -1.417990 3 6 0 -0.178161 -1.219192 -1.085416 4 6 0 -0.178161 -1.219192 1.085416 5 6 0 0.411813 0.000017 1.417990 6 6 0 -0.178108 1.219188 1.086020 7 1 0 0.347126 2.147653 -1.298946 8 1 0 1.489258 -0.000029 -1.595887 9 1 0 1.489258 -0.000029 1.595887 10 1 0 -1.262424 1.299793 1.109669 11 1 0 0.347126 2.147653 1.298946 12 1 0 -1.262424 1.299793 -1.109669 13 1 0 0.346921 -2.147662 -1.298715 14 1 0 -1.262485 -1.299727 -1.109494 15 1 0 -1.262485 -1.299727 1.109494 16 1 0 0.346921 -2.147662 1.298715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394485 0.000000 3 C 2.438380 1.394685 0.000000 4 C 3.265093 2.846328 2.170832 0.000000 5 C 2.846832 2.835981 2.846328 1.394685 0.000000 6 C 2.172041 2.846832 3.265093 2.438380 1.394485 7 H 1.087775 2.151905 3.414259 4.158936 3.463851 8 H 2.127572 1.092032 2.127727 3.384675 3.200678 9 H 3.385148 3.200678 3.384675 2.127727 1.092032 10 H 2.450161 3.298719 3.512735 2.742535 2.141856 11 H 2.612658 3.463851 4.158936 3.414259 2.151905 12 H 1.087566 2.141856 2.742535 3.512735 3.298719 13 H 3.414172 2.151967 1.087779 2.611866 3.463701 14 H 2.742509 2.141910 1.087577 2.449464 3.298604 15 H 3.512989 3.298604 2.449464 1.087577 2.141910 16 H 4.159122 3.463701 2.611866 1.087779 2.151967 6 7 8 9 10 6 C 0.000000 7 H 2.612658 0.000000 8 H 3.385148 2.450547 0.000000 9 H 2.127572 3.781145 3.191773 0.000000 10 H 1.087566 3.018434 4.072017 3.081834 0.000000 11 H 1.087775 2.597891 3.781145 2.450547 1.829028 12 H 2.450161 1.829028 3.081834 4.072017 2.219337 13 H 4.159122 4.295315 2.450627 3.781002 4.502804 14 H 3.512989 3.809353 3.081863 4.071902 3.417921 15 H 2.742509 4.502872 4.071902 3.081863 2.599520 16 H 3.414172 5.019718 3.781002 2.450627 3.809288 11 12 13 14 15 11 H 0.000000 12 H 3.018434 0.000000 13 H 5.019718 3.809288 0.000000 14 H 4.502872 2.599520 1.828930 0.000000 15 H 3.809353 3.417921 3.018054 2.218988 0.000000 16 H 4.295315 4.502804 2.597429 3.018054 1.828930 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177772 -1.219179 1.086020 2 6 0 0.412175 -0.000022 1.417990 3 6 0 -0.177772 1.219200 1.085416 4 6 0 -0.177772 1.219200 -1.085416 5 6 0 0.412175 -0.000022 -1.417990 6 6 0 -0.177772 -1.219179 -1.086020 7 1 0 0.347441 -2.147656 1.298946 8 1 0 1.489620 0.000001 1.595887 9 1 0 1.489620 0.000001 -1.595887 10 1 0 -1.262090 -1.299760 -1.109669 11 1 0 0.347441 -2.147656 -1.298946 12 1 0 -1.262090 -1.299760 1.109669 13 1 0 0.347331 2.147659 1.298715 14 1 0 -1.262094 1.299759 1.109494 15 1 0 -1.262094 1.299759 -1.109494 16 1 0 0.347331 2.147659 -1.298715 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4439836 3.6435525 2.3130679 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.9943432192 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542937868 A.U. after 11 cycles Convg = 0.4914D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000449272 -0.000045752 -0.000715673 2 6 -0.000077665 0.000032006 -0.001148250 3 6 0.000427472 0.000015044 -0.000578459 4 6 0.000427472 0.000015044 0.000578459 5 6 -0.000077665 0.000032006 0.001148250 6 6 0.000449272 -0.000045752 0.000715673 7 1 -0.000523780 -0.000478182 -0.000769580 8 1 -0.000571297 -0.000000581 0.000236035 9 1 -0.000571297 -0.000000581 -0.000236035 10 1 0.000407103 0.000139919 0.000077342 11 1 -0.000523780 -0.000478182 0.000769580 12 1 0.000407103 0.000139919 -0.000077342 13 1 -0.000520169 0.000476696 -0.000763764 14 1 0.000409064 -0.000139150 -0.000102188 15 1 0.000409064 -0.000139150 0.000102188 16 1 -0.000520169 0.000476696 0.000763764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148250 RMS 0.000478982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000602116 RMS 0.000204376 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= -2.57D-04 DEPred=-1.84D-04 R= 1.40D+00 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 8.4853D-01 3.3696D-01 Trust test= 1.40D+00 RLast= 1.12D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.01532 0.02346 0.02793 0.03357 0.03648 Eigenvalues --- 0.03752 0.04031 0.04185 0.04253 0.05067 Eigenvalues --- 0.05158 0.05242 0.05504 0.05752 0.06362 Eigenvalues --- 0.06459 0.07369 0.11132 0.11756 0.12418 Eigenvalues --- 0.13263 0.13274 0.14843 0.14965 0.15377 Eigenvalues --- 0.15495 0.15596 0.16424 0.28740 0.28881 Eigenvalues --- 0.29036 0.29474 0.30501 0.31918 0.32129 Eigenvalues --- 0.32379 0.36434 0.38171 0.38887 0.43080 Eigenvalues --- 0.47448 0.52791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.35349559D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64133 -0.64133 Iteration 1 RMS(Cart)= 0.00497646 RMS(Int)= 0.00001319 Iteration 2 RMS(Cart)= 0.00000714 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001042 ClnCor: largest displacement from symmetrization is 8.01D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63519 -0.00044 -0.00059 0.00047 -0.00011 2.63508 R2 4.10456 0.00051 0.01786 0.00610 0.02396 4.12853 R3 2.05560 -0.00055 0.00153 -0.00187 -0.00036 2.05524 R4 4.63013 0.00013 0.01558 0.00268 0.01827 4.64840 R5 4.93721 0.00039 0.02002 0.00888 0.02892 4.96612 R6 2.05520 -0.00037 0.00178 -0.00198 -0.00021 2.05499 R7 2.63557 -0.00040 -0.00054 0.00059 0.00005 2.63562 R8 5.35923 0.00055 0.03173 0.00345 0.03515 5.39438 R9 2.06364 -0.00060 0.00115 -0.00203 -0.00088 2.06276 R10 4.10228 0.00047 0.01753 0.00541 0.02294 4.12522 R11 2.05561 -0.00054 0.00153 -0.00187 -0.00035 2.05525 R12 2.05522 -0.00037 0.00179 -0.00197 -0.00020 2.05502 R13 4.62882 0.00012 0.01545 0.00238 0.01784 4.64666 R14 4.93571 0.00037 0.01973 0.00830 0.02804 4.96375 R15 2.63557 -0.00040 -0.00054 0.00059 0.00005 2.63562 R16 4.93571 0.00037 0.01973 0.00830 0.02804 4.96375 R17 4.62882 0.00012 0.01545 0.00238 0.01784 4.64666 R18 2.05522 -0.00037 0.00179 -0.00197 -0.00020 2.05502 R19 2.05561 -0.00054 0.00153 -0.00187 -0.00035 2.05525 R20 2.63519 -0.00044 -0.00059 0.00047 -0.00011 2.63508 R21 2.06364 -0.00060 0.00115 -0.00203 -0.00088 2.06276 R22 4.93721 0.00039 0.02002 0.00888 0.02892 4.96612 R23 2.05520 -0.00037 0.00178 -0.00198 -0.00021 2.05499 R24 2.05560 -0.00055 0.00153 -0.00187 -0.00036 2.05524 R25 4.63013 0.00013 0.01558 0.00268 0.01827 4.64840 A1 1.81116 0.00005 0.00276 -0.00056 0.00220 1.81336 A2 2.08906 -0.00007 -0.00109 0.00072 -0.00038 2.08868 A3 2.01453 0.00004 0.00184 -0.00069 0.00115 2.01568 A4 2.02970 -0.00003 0.00205 -0.00056 0.00151 2.03120 A5 2.07304 0.00010 -0.00072 0.00060 -0.00013 2.07292 A6 1.94016 0.00006 0.00108 0.00132 0.00240 1.94256 A7 1.34723 0.00031 0.00334 0.00407 0.00739 1.35461 A8 1.99752 -0.00009 -0.00020 -0.00196 -0.00217 1.99535 A9 0.73659 -0.00024 -0.00239 -0.00226 -0.00463 0.73196 A10 1.13274 0.00002 0.00055 -0.00027 0.00026 1.13301 A11 1.76598 -0.00018 -0.00133 -0.00224 -0.00357 1.76241 A12 2.12770 -0.00003 -0.00092 0.00119 0.00025 2.12795 A13 1.33043 -0.00005 -0.00276 0.00056 -0.00220 1.32823 A14 2.04452 0.00000 -0.00081 -0.00035 -0.00117 2.04335 A15 1.33002 -0.00005 -0.00282 0.00044 -0.00238 1.32764 A16 2.04449 0.00000 -0.00081 -0.00036 -0.00119 2.04330 A17 1.73443 0.00003 -0.00077 0.00048 -0.00029 1.73414 A18 1.81157 0.00005 0.00282 -0.00044 0.00238 1.81396 A19 2.08886 -0.00007 -0.00114 0.00067 -0.00048 2.08838 A20 2.07282 0.00009 -0.00073 0.00053 -0.00020 2.07262 A21 2.01493 0.00005 0.00191 -0.00057 0.00135 2.01628 A22 2.03016 -0.00002 0.00211 -0.00042 0.00171 2.03187 A23 1.99733 -0.00009 -0.00022 -0.00201 -0.00225 1.99508 A24 1.94049 0.00006 0.00109 0.00135 0.00243 1.94293 A25 1.34747 0.00031 0.00332 0.00405 0.00734 1.35481 A26 1.13299 0.00003 0.00063 -0.00014 0.00049 1.13348 A27 1.76636 -0.00016 -0.00124 -0.00207 -0.00330 1.76306 A28 0.73678 -0.00024 -0.00236 -0.00220 -0.00453 0.73224 A29 1.81157 0.00005 0.00282 -0.00044 0.00238 1.81396 A30 2.03016 -0.00002 0.00211 -0.00042 0.00171 2.03187 A31 2.01493 0.00005 0.00191 -0.00057 0.00135 2.01628 A32 2.07282 0.00009 -0.00073 0.00053 -0.00020 2.07262 A33 2.08886 -0.00007 -0.00114 0.00067 -0.00048 2.08838 A34 0.73678 -0.00024 -0.00236 -0.00220 -0.00453 0.73224 A35 1.76636 -0.00016 -0.00124 -0.00207 -0.00330 1.76306 A36 1.34747 0.00031 0.00332 0.00405 0.00734 1.35481 A37 1.13299 0.00003 0.00063 -0.00014 0.00049 1.13348 A38 1.94049 0.00006 0.00109 0.00135 0.00243 1.94293 A39 1.99733 -0.00009 -0.00022 -0.00201 -0.00225 1.99508 A40 1.33002 -0.00005 -0.00282 0.00044 -0.00238 1.32764 A41 1.33043 -0.00005 -0.00276 0.00056 -0.00220 1.32823 A42 1.73443 0.00003 -0.00077 0.00048 -0.00029 1.73414 A43 2.12770 -0.00003 -0.00092 0.00119 0.00025 2.12795 A44 2.04449 0.00000 -0.00081 -0.00036 -0.00119 2.04330 A45 2.04452 0.00000 -0.00081 -0.00035 -0.00117 2.04335 A46 1.81116 0.00005 0.00276 -0.00056 0.00220 1.81336 A47 2.02970 -0.00003 0.00205 -0.00056 0.00151 2.03120 A48 2.07304 0.00010 -0.00072 0.00060 -0.00013 2.07292 A49 2.08906 -0.00007 -0.00109 0.00072 -0.00038 2.08868 A50 2.01453 0.00004 0.00184 -0.00069 0.00115 2.01568 A51 1.76598 -0.00018 -0.00133 -0.00224 -0.00357 1.76241 A52 1.34723 0.00031 0.00334 0.00407 0.00739 1.35461 A53 0.73659 -0.00024 -0.00239 -0.00226 -0.00463 0.73196 A54 1.99752 -0.00009 -0.00020 -0.00196 -0.00217 1.99535 A55 1.13274 0.00002 0.00055 -0.00027 0.00026 1.13301 A56 1.94016 0.00006 0.00108 0.00132 0.00240 1.94256 D1 1.11315 -0.00009 -0.00541 0.00035 -0.00507 1.10809 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.63366 -0.00001 0.00209 -0.00091 0.00118 -1.63249 D4 3.06488 0.00010 -0.00186 0.00358 0.00173 3.06660 D5 1.95172 0.00018 0.00355 0.00324 0.00680 1.95852 D6 0.31806 0.00018 0.00564 0.00233 0.00797 0.32603 D7 0.67395 0.00002 -0.00479 0.00128 -0.00352 0.67043 D8 -0.43920 0.00011 0.00063 0.00093 0.00155 -0.43765 D9 -2.07286 0.00011 0.00272 0.00002 0.00272 -2.07014 D10 1.49701 -0.00025 -0.00667 -0.00155 -0.00820 1.48880 D11 0.38385 -0.00016 -0.00126 -0.00190 -0.00314 0.38071 D12 -1.24981 -0.00016 0.00083 -0.00280 -0.00196 -1.25177 D13 -0.61849 -0.00006 -0.00600 0.00170 -0.00430 -0.62279 D14 -1.73165 0.00003 -0.00059 0.00136 0.00077 -1.73088 D15 2.91787 0.00003 0.00150 0.00045 0.00195 2.91982 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.11336 0.00009 0.00538 -0.00041 0.00498 -1.10838 D18 -3.06571 -0.00010 0.00181 -0.00374 -0.00194 -3.06765 D19 0.61893 0.00007 0.00612 -0.00151 0.00461 0.62354 D20 -0.67392 -0.00002 0.00478 -0.00128 0.00351 -0.67041 D21 -1.49737 0.00024 0.00660 0.00142 0.00800 -1.48937 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.95235 -0.00019 -0.00357 -0.00334 -0.00692 -1.95927 D24 1.73229 -0.00002 0.00073 -0.00110 -0.00037 1.73192 D25 0.43944 -0.00011 -0.00061 -0.00087 -0.00147 0.43797 D26 -0.38401 0.00015 0.00121 0.00182 0.00302 -0.38099 D27 1.63347 0.00000 -0.00212 0.00085 -0.00126 1.63220 D28 -0.31889 -0.00019 -0.00569 -0.00249 -0.00818 -0.32707 D29 -2.91743 -0.00002 -0.00139 -0.00025 -0.00163 -2.91906 D30 2.07290 -0.00011 -0.00272 -0.00002 -0.00273 2.07017 D31 1.24946 0.00016 -0.00091 0.00268 0.00176 1.25122 D32 2.24025 0.00001 0.00175 0.00086 0.00262 2.24287 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02150 0.00001 0.00087 0.00042 0.00129 -2.02021 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.24025 -0.00001 -0.00175 -0.00086 -0.00262 -2.24287 D37 2.02144 -0.00001 -0.00088 -0.00044 -0.00132 2.02011 D38 -2.02144 0.00001 0.00088 0.00044 0.00132 -2.02011 D39 2.02150 -0.00001 -0.00087 -0.00042 -0.00129 2.02021 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.11336 -0.00009 -0.00538 0.00041 -0.00498 1.10838 D44 -1.63347 0.00000 0.00212 -0.00085 0.00126 -1.63220 D45 0.38401 -0.00015 -0.00121 -0.00182 -0.00302 0.38099 D46 1.49737 -0.00024 -0.00660 -0.00142 -0.00800 1.48937 D47 -1.24946 -0.00016 0.00091 -0.00268 -0.00176 -1.25122 D48 -0.43944 0.00011 0.00061 0.00087 0.00147 -0.43797 D49 0.67392 0.00002 -0.00478 0.00128 -0.00351 0.67041 D50 -2.07290 0.00011 0.00272 0.00002 0.00273 -2.07017 D51 -1.73229 0.00002 -0.00073 0.00110 0.00037 -1.73192 D52 -0.61893 -0.00007 -0.00612 0.00151 -0.00461 -0.62354 D53 2.91743 0.00002 0.00139 0.00025 0.00163 2.91906 D54 1.95235 0.00019 0.00357 0.00334 0.00692 1.95927 D55 3.06571 0.00010 -0.00181 0.00374 0.00194 3.06765 D56 0.31889 0.00019 0.00569 0.00249 0.00818 0.32707 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.38385 0.00016 0.00126 0.00190 0.00314 -0.38071 D59 1.73165 -0.00003 0.00059 -0.00136 -0.00077 1.73088 D60 -1.95172 -0.00018 -0.00355 -0.00324 -0.00680 -1.95852 D61 0.43920 -0.00011 -0.00063 -0.00093 -0.00155 0.43765 D62 -1.11315 0.00009 0.00541 -0.00035 0.00507 -1.10809 D63 -1.49701 0.00025 0.00667 0.00155 0.00820 -1.48880 D64 0.61849 0.00006 0.00600 -0.00170 0.00430 0.62279 D65 -3.06488 -0.00010 0.00186 -0.00358 -0.00173 -3.06660 D66 -0.67395 -0.00002 0.00479 -0.00128 0.00352 -0.67043 D67 1.63366 0.00001 -0.00209 0.00091 -0.00118 1.63249 D68 1.24981 0.00016 -0.00083 0.00280 0.00196 1.25177 D69 -2.91787 -0.00003 -0.00150 -0.00045 -0.00195 -2.91982 D70 -0.31806 -0.00018 -0.00564 -0.00233 -0.00797 -0.32603 D71 2.07286 -0.00011 -0.00272 -0.00002 -0.00272 2.07014 Item Value Threshold Converged? Maximum Force 0.000602 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.020613 0.001800 NO RMS Displacement 0.004976 0.001200 NO Predicted change in Energy=-7.150130D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177218 1.219259 -1.092361 2 6 0 0.410760 0.000029 -1.427291 3 6 0 -0.177285 -1.219257 -1.091487 4 6 0 -0.177285 -1.219257 1.091487 5 6 0 0.410760 0.000029 1.427291 6 6 0 -0.177218 1.219259 1.092361 7 1 0 0.346460 2.147320 -1.309854 8 1 0 1.487798 -0.000037 -1.604795 9 1 0 1.487798 -0.000037 1.604795 10 1 0 -1.261380 1.300982 1.114145 11 1 0 0.346460 2.147320 1.309854 12 1 0 -1.261380 1.300982 -1.114145 13 1 0 0.346255 -2.147311 -1.309387 14 1 0 -1.261450 -1.300942 -1.113990 15 1 0 -1.261450 -1.300942 1.113990 16 1 0 0.346255 -2.147311 1.309387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394425 0.000000 3 C 2.438517 1.394711 0.000000 4 C 3.273462 2.859492 2.182973 0.000000 5 C 2.860226 2.854582 2.859492 1.394711 0.000000 6 C 2.184722 2.860226 3.273462 2.438517 1.394425 7 H 1.087584 2.151462 3.414065 4.168284 3.479505 8 H 2.126394 1.091567 2.126614 3.395429 3.217695 9 H 3.396118 3.217695 3.395429 2.126614 1.091567 10 H 2.459828 3.308690 3.520181 2.743607 2.141633 11 H 2.627960 3.479505 4.168284 3.414065 2.151462 12 H 1.087455 2.141633 2.743607 3.520181 3.308690 13 H 3.413931 2.151542 1.087593 2.626704 3.479172 14 H 2.743618 2.141721 1.087471 2.458905 3.308614 15 H 3.520648 3.308614 2.458905 1.087471 2.141721 16 H 4.168479 3.479172 2.626704 1.087593 2.151542 6 7 8 9 10 6 C 0.000000 7 H 2.627960 0.000000 8 H 3.396118 2.449650 0.000000 9 H 2.126394 3.795915 3.209590 0.000000 10 H 1.087455 3.029390 4.079616 3.080806 0.000000 11 H 1.087584 2.619707 3.795915 2.449650 1.827496 12 H 2.459828 1.827496 3.080806 4.079616 2.228289 13 H 4.168479 4.294632 2.449730 3.795572 4.510956 14 H 3.520648 3.809758 3.080846 4.079524 3.425579 15 H 2.743618 4.511198 4.079524 3.080846 2.601924 16 H 3.413931 5.030336 3.795572 2.449730 3.809638 11 12 13 14 15 11 H 0.000000 12 H 3.029390 0.000000 13 H 5.030336 3.809638 0.000000 14 H 4.511198 2.601924 1.827358 0.000000 15 H 3.809758 3.425579 3.028831 2.227980 0.000000 16 H 4.294632 4.510956 2.618775 3.028831 1.827358 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177044 -1.219246 1.092361 2 6 0 0.410968 -0.000031 1.427291 3 6 0 -0.177044 1.219271 1.091487 4 6 0 -0.177044 1.219271 -1.091487 5 6 0 0.410968 -0.000031 -1.427291 6 6 0 -0.177044 -1.219246 -1.092361 7 1 0 0.346609 -2.147321 1.309854 8 1 0 1.488006 0.000004 1.604795 9 1 0 1.488006 0.000004 -1.604795 10 1 0 -1.261208 -1.300939 -1.114145 11 1 0 0.346609 -2.147321 -1.309854 12 1 0 -1.261208 -1.300939 1.114145 13 1 0 0.346522 2.147310 1.309387 14 1 0 -1.261207 1.300985 1.113990 15 1 0 -1.261207 1.300985 -1.113990 16 1 0 0.346522 2.147310 -1.309387 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4456487 3.6061747 2.2971955 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.5796772112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543024725 A.U. after 10 cycles Convg = 0.8643D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000034326 0.000154426 -0.000856164 2 6 0.000249276 0.000047288 0.001165914 3 6 0.000009114 -0.000202662 -0.000656601 4 6 0.000009114 -0.000202662 0.000656601 5 6 0.000249276 0.000047288 -0.001165914 6 6 0.000034326 0.000154426 0.000856164 7 1 -0.000273383 -0.000334302 -0.000433578 8 1 -0.000268297 -0.000000502 -0.000130757 9 1 -0.000268297 -0.000000502 0.000130757 10 1 0.000259280 0.000040333 -0.000254535 11 1 -0.000273383 -0.000334302 0.000433578 12 1 0.000259280 0.000040333 0.000254535 13 1 -0.000271440 0.000333464 -0.000429555 14 1 0.000261124 -0.000038045 0.000224606 15 1 0.000261124 -0.000038045 -0.000224606 16 1 -0.000271440 0.000333464 0.000429555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165914 RMS 0.000394796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000322332 RMS 0.000114313 Search for a local minimum. Step number 4 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 4 DE= -8.69D-05 DEPred=-7.15D-05 R= 1.21D+00 SS= 1.41D+00 RLast= 9.18D-02 DXNew= 8.4853D-01 2.7546D-01 Trust test= 1.21D+00 RLast= 9.18D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01187 0.02342 0.02792 0.03361 0.03643 Eigenvalues --- 0.03758 0.04176 0.04247 0.04329 0.05075 Eigenvalues --- 0.05165 0.05231 0.05552 0.05744 0.06370 Eigenvalues --- 0.06460 0.07352 0.11522 0.11780 0.12400 Eigenvalues --- 0.13225 0.13250 0.14819 0.14947 0.15381 Eigenvalues --- 0.15494 0.15579 0.16435 0.28775 0.28939 Eigenvalues --- 0.29020 0.29523 0.30371 0.30546 0.31929 Eigenvalues --- 0.32398 0.36434 0.36718 0.38978 0.43151 Eigenvalues --- 0.47424 0.52205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.14581884D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60390 -0.85121 0.24731 Iteration 1 RMS(Cart)= 0.00235502 RMS(Int)= 0.00000436 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 ClnCor: largest displacement from symmetrization is 7.96D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63508 -0.00024 0.00016 -0.00081 -0.00065 2.63443 R2 4.12853 0.00019 0.00758 0.00347 0.01106 4.13959 R3 2.05524 -0.00032 -0.00081 0.00017 -0.00064 2.05460 R4 4.64840 -0.00006 0.00503 0.00078 0.00580 4.65420 R5 4.96612 0.00019 0.00974 0.00596 0.01570 4.98183 R6 2.05499 -0.00019 -0.00081 0.00021 -0.00060 2.05439 R7 2.63562 -0.00018 0.00024 -0.00064 -0.00041 2.63522 R8 5.39438 -0.00019 0.00899 -0.00163 0.00737 5.40175 R9 2.06276 -0.00024 -0.00098 0.00033 -0.00065 2.06212 R10 4.12522 0.00014 0.00710 0.00247 0.00957 4.13479 R11 2.05525 -0.00031 -0.00080 0.00017 -0.00063 2.05462 R12 2.05502 -0.00018 -0.00081 0.00022 -0.00059 2.05443 R13 4.64666 -0.00007 0.00482 0.00030 0.00512 4.65178 R14 4.96375 0.00016 0.00933 0.00515 0.01447 4.97822 R15 2.63562 -0.00018 0.00024 -0.00064 -0.00041 2.63522 R16 4.96375 0.00016 0.00933 0.00515 0.01447 4.97822 R17 4.64666 -0.00007 0.00482 0.00030 0.00512 4.65178 R18 2.05502 -0.00018 -0.00081 0.00022 -0.00059 2.05443 R19 2.05525 -0.00031 -0.00080 0.00017 -0.00063 2.05462 R20 2.63508 -0.00024 0.00016 -0.00081 -0.00065 2.63443 R21 2.06276 -0.00024 -0.00098 0.00033 -0.00065 2.06212 R22 4.96612 0.00019 0.00974 0.00596 0.01570 4.98183 R23 2.05499 -0.00019 -0.00081 0.00021 -0.00060 2.05439 R24 2.05524 -0.00032 -0.00081 0.00017 -0.00064 2.05460 R25 4.64840 -0.00006 0.00503 0.00078 0.00580 4.65420 A1 1.81336 -0.00005 0.00026 -0.00092 -0.00066 1.81270 A2 2.08868 -0.00006 0.00019 -0.00024 -0.00004 2.08864 A3 2.01568 -0.00003 -0.00001 -0.00084 -0.00086 2.01482 A4 2.03120 -0.00011 0.00012 -0.00113 -0.00101 2.03019 A5 2.07292 0.00011 0.00020 0.00053 0.00073 2.07365 A6 1.94256 0.00008 0.00103 0.00142 0.00245 1.94501 A7 1.35461 0.00022 0.00317 0.00225 0.00542 1.36004 A8 1.99535 -0.00004 -0.00124 0.00006 -0.00118 1.99417 A9 0.73196 -0.00012 -0.00187 -0.00055 -0.00242 0.72954 A10 1.13301 -0.00004 -0.00005 -0.00131 -0.00136 1.13164 A11 1.76241 -0.00013 -0.00164 -0.00151 -0.00315 1.75925 A12 2.12795 0.00010 0.00050 0.00028 0.00079 2.12874 A13 1.32823 0.00005 -0.00026 0.00092 0.00066 1.32889 A14 2.04335 -0.00003 -0.00040 0.00040 0.00001 2.04336 A15 1.32764 0.00005 -0.00035 0.00074 0.00039 1.32803 A16 2.04330 -0.00003 -0.00041 0.00039 -0.00001 2.04328 A17 1.73414 0.00002 0.00012 0.00099 0.00111 1.73525 A18 1.81396 -0.00005 0.00035 -0.00074 -0.00039 1.81356 A19 2.08838 -0.00007 0.00015 -0.00031 -0.00016 2.08822 A20 2.07262 0.00010 0.00016 0.00044 0.00060 2.07322 A21 2.01628 -0.00002 0.00008 -0.00066 -0.00058 2.01570 A22 2.03187 -0.00010 0.00022 -0.00092 -0.00071 2.03116 A23 1.99508 -0.00004 -0.00127 -0.00002 -0.00129 1.99379 A24 1.94293 0.00009 0.00105 0.00148 0.00253 1.94546 A25 1.35481 0.00022 0.00316 0.00224 0.00540 1.36021 A26 1.13348 -0.00003 0.00005 -0.00114 -0.00108 1.13240 A27 1.76306 -0.00011 -0.00152 -0.00128 -0.00279 1.76027 A28 0.73224 -0.00011 -0.00183 -0.00045 -0.00228 0.72996 A29 1.81396 -0.00005 0.00035 -0.00074 -0.00039 1.81356 A30 2.03187 -0.00010 0.00022 -0.00092 -0.00071 2.03116 A31 2.01628 -0.00002 0.00008 -0.00066 -0.00058 2.01570 A32 2.07262 0.00010 0.00016 0.00044 0.00060 2.07322 A33 2.08838 -0.00007 0.00015 -0.00031 -0.00016 2.08822 A34 0.73224 -0.00011 -0.00183 -0.00045 -0.00228 0.72996 A35 1.76306 -0.00011 -0.00152 -0.00128 -0.00279 1.76027 A36 1.35481 0.00022 0.00316 0.00224 0.00540 1.36021 A37 1.13348 -0.00003 0.00005 -0.00114 -0.00108 1.13240 A38 1.94293 0.00009 0.00105 0.00148 0.00253 1.94546 A39 1.99508 -0.00004 -0.00127 -0.00002 -0.00129 1.99379 A40 1.32764 0.00005 -0.00035 0.00074 0.00039 1.32803 A41 1.32823 0.00005 -0.00026 0.00092 0.00066 1.32889 A42 1.73414 0.00002 0.00012 0.00099 0.00111 1.73525 A43 2.12795 0.00010 0.00050 0.00028 0.00079 2.12874 A44 2.04330 -0.00003 -0.00041 0.00039 -0.00001 2.04328 A45 2.04335 -0.00003 -0.00040 0.00040 0.00001 2.04336 A46 1.81336 -0.00005 0.00026 -0.00092 -0.00066 1.81270 A47 2.03120 -0.00011 0.00012 -0.00113 -0.00101 2.03019 A48 2.07292 0.00011 0.00020 0.00053 0.00073 2.07365 A49 2.08868 -0.00006 0.00019 -0.00024 -0.00004 2.08864 A50 2.01568 -0.00003 -0.00001 -0.00084 -0.00086 2.01482 A51 1.76241 -0.00013 -0.00164 -0.00151 -0.00315 1.75925 A52 1.35461 0.00022 0.00317 0.00225 0.00542 1.36004 A53 0.73196 -0.00012 -0.00187 -0.00055 -0.00242 0.72954 A54 1.99535 -0.00004 -0.00124 0.00006 -0.00118 1.99417 A55 1.13301 -0.00004 -0.00005 -0.00131 -0.00136 1.13164 A56 1.94256 0.00008 0.00103 0.00142 0.00245 1.94501 D1 1.10809 0.00005 -0.00097 0.00157 0.00059 1.10868 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.63249 -0.00006 -0.00009 -0.00150 -0.00160 -1.63408 D4 3.06660 0.00013 0.00176 0.00281 0.00457 3.07117 D5 1.95852 0.00008 0.00273 0.00124 0.00398 1.96249 D6 0.32603 0.00002 0.00264 -0.00026 0.00238 0.32841 D7 0.67043 0.00011 -0.00028 0.00177 0.00149 0.67192 D8 -0.43765 0.00006 0.00069 0.00021 0.00090 -0.43675 D9 -2.07014 0.00001 0.00060 -0.00129 -0.00070 -2.07084 D10 1.48880 -0.00005 -0.00238 0.00075 -0.00163 1.48717 D11 0.38071 -0.00010 -0.00141 -0.00082 -0.00223 0.37849 D12 -1.25177 -0.00016 -0.00150 -0.00232 -0.00382 -1.25560 D13 -0.62279 0.00013 -0.00028 0.00352 0.00324 -0.61955 D14 -1.73088 0.00009 0.00069 0.00196 0.00265 -1.72823 D15 2.91982 0.00003 0.00060 0.00045 0.00105 2.92087 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.10838 -0.00005 0.00093 -0.00166 -0.00073 -1.10911 D18 -3.06765 -0.00014 -0.00187 -0.00306 -0.00493 -3.07258 D19 0.62354 -0.00012 0.00042 -0.00326 -0.00284 0.62070 D20 -0.67041 -0.00011 0.00028 -0.00178 -0.00150 -0.67191 D21 -1.48937 0.00004 0.00229 -0.00093 0.00135 -1.48801 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.95927 -0.00009 -0.00280 -0.00140 -0.00421 -1.96348 D24 1.73192 -0.00007 -0.00051 -0.00161 -0.00211 1.72981 D25 0.43797 -0.00006 -0.00065 -0.00012 -0.00077 0.43719 D26 -0.38099 0.00009 0.00136 0.00072 0.00208 -0.37891 D27 1.63220 0.00006 0.00005 0.00141 0.00147 1.63367 D28 -0.32707 -0.00003 -0.00274 0.00001 -0.00274 -0.32980 D29 -2.91906 -0.00001 -0.00045 -0.00019 -0.00064 -2.91971 D30 2.07017 0.00000 -0.00060 0.00130 0.00070 2.07087 D31 1.25122 0.00015 0.00141 0.00214 0.00355 1.25477 D32 2.24287 0.00006 0.00091 -0.00053 0.00037 2.24324 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02021 0.00003 0.00045 -0.00028 0.00017 -2.02004 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.24287 -0.00006 -0.00091 0.00053 -0.00037 -2.24324 D37 2.02011 -0.00003 -0.00046 0.00025 -0.00021 2.01991 D38 -2.02011 0.00003 0.00046 -0.00025 0.00021 -2.01991 D39 2.02021 -0.00003 -0.00045 0.00028 -0.00017 2.02004 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.10838 0.00005 -0.00093 0.00166 0.00073 1.10911 D44 -1.63220 -0.00006 -0.00005 -0.00141 -0.00147 -1.63367 D45 0.38099 -0.00009 -0.00136 -0.00072 -0.00208 0.37891 D46 1.48937 -0.00004 -0.00229 0.00093 -0.00135 1.48801 D47 -1.25122 -0.00015 -0.00141 -0.00214 -0.00355 -1.25477 D48 -0.43797 0.00006 0.00065 0.00012 0.00077 -0.43719 D49 0.67041 0.00011 -0.00028 0.00178 0.00150 0.67191 D50 -2.07017 0.00000 0.00060 -0.00130 -0.00070 -2.07087 D51 -1.73192 0.00007 0.00051 0.00161 0.00211 -1.72981 D52 -0.62354 0.00012 -0.00042 0.00326 0.00284 -0.62070 D53 2.91906 0.00001 0.00045 0.00019 0.00064 2.91971 D54 1.95927 0.00009 0.00280 0.00140 0.00421 1.96348 D55 3.06765 0.00014 0.00187 0.00306 0.00493 3.07258 D56 0.32707 0.00003 0.00274 -0.00001 0.00274 0.32980 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.38071 0.00010 0.00141 0.00082 0.00223 -0.37849 D59 1.73088 -0.00009 -0.00069 -0.00196 -0.00265 1.72823 D60 -1.95852 -0.00008 -0.00273 -0.00124 -0.00398 -1.96249 D61 0.43765 -0.00006 -0.00069 -0.00021 -0.00090 0.43675 D62 -1.10809 -0.00005 0.00097 -0.00157 -0.00059 -1.10868 D63 -1.48880 0.00005 0.00238 -0.00075 0.00163 -1.48717 D64 0.62279 -0.00013 0.00028 -0.00352 -0.00324 0.61955 D65 -3.06660 -0.00013 -0.00176 -0.00281 -0.00457 -3.07117 D66 -0.67043 -0.00011 0.00028 -0.00177 -0.00149 -0.67192 D67 1.63249 0.00006 0.00009 0.00150 0.00160 1.63408 D68 1.25177 0.00016 0.00150 0.00232 0.00382 1.25560 D69 -2.91982 -0.00003 -0.00060 -0.00045 -0.00105 -2.92087 D70 -0.32603 -0.00002 -0.00264 0.00026 -0.00238 -0.32841 D71 2.07014 -0.00001 -0.00060 0.00129 0.00070 2.07084 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.012571 0.001800 NO RMS Displacement 0.002356 0.001200 NO Predicted change in Energy=-1.333404D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176768 1.219282 -1.095287 2 6 0 0.410940 0.000046 -1.429240 3 6 0 -0.176838 -1.219283 -1.094019 4 6 0 -0.176838 -1.219283 1.094019 5 6 0 0.410940 0.000046 1.429240 6 6 0 -0.176768 1.219282 1.095287 7 1 0 0.345366 2.146936 -1.316506 8 1 0 1.487443 -0.000036 -1.607886 9 1 0 1.487443 -0.000036 1.607886 10 1 0 -1.260637 1.301214 1.114778 11 1 0 0.345366 2.146936 1.316506 12 1 0 -1.260637 1.301214 -1.114778 13 1 0 0.345145 -2.146920 -1.315728 14 1 0 -1.260710 -1.301198 -1.114613 15 1 0 -1.260710 -1.301198 1.114613 16 1 0 0.345145 -2.146920 1.315728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394081 0.000000 3 C 2.438565 1.394496 0.000000 4 C 3.277142 2.863404 2.188037 0.000000 5 C 2.864468 2.858481 2.863404 1.394496 0.000000 6 C 2.190575 2.864468 3.277142 2.438565 1.394081 7 H 1.087246 2.150847 3.413740 4.173099 3.486052 8 H 2.125815 1.091225 2.126135 3.399512 3.222265 9 H 3.400511 3.222265 3.399512 2.126135 1.091225 10 H 2.462899 3.310474 3.522259 2.743712 2.141517 11 H 2.636269 3.486052 4.173099 3.413740 2.150847 12 H 1.087136 2.141517 2.743712 3.522259 3.310474 13 H 3.413547 2.150972 1.087259 2.634361 3.485491 14 H 2.743742 2.141644 1.087158 2.461614 3.310414 15 H 3.522983 3.310414 2.461614 1.087158 2.141644 16 H 4.173333 3.485491 2.634361 1.087259 2.150972 6 7 8 9 10 6 C 0.000000 7 H 2.636269 0.000000 8 H 3.400511 2.449230 0.000000 9 H 2.125815 3.803405 3.215771 0.000000 10 H 1.087136 3.034078 4.081432 3.080316 0.000000 11 H 1.087246 2.633012 3.803405 2.449230 1.826249 12 H 2.462899 1.826249 3.080316 4.081432 2.229556 13 H 4.173333 4.293856 2.449350 3.802824 4.513926 14 H 3.522983 3.809181 3.080371 4.081344 3.426767 15 H 2.743742 4.514360 4.081344 3.080371 2.602412 16 H 3.413547 5.036453 3.802824 2.449350 3.809009 11 12 13 14 15 11 H 0.000000 12 H 3.034078 0.000000 13 H 5.036453 3.809009 0.000000 14 H 4.514360 2.602412 1.826052 0.000000 15 H 3.809181 3.426767 3.033245 2.229226 0.000000 16 H 4.293856 4.513926 2.631456 3.033245 1.826052 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176830 -1.219265 1.095287 2 6 0 0.410913 -0.000046 1.429240 3 6 0 -0.176830 1.219299 1.094019 4 6 0 -0.176830 1.219299 -1.094019 5 6 0 0.410913 -0.000046 -1.429240 6 6 0 -0.176830 -1.219265 -1.095287 7 1 0 0.345278 -2.146934 1.316506 8 1 0 1.487416 0.000005 1.607886 9 1 0 1.487416 0.000005 -1.607886 10 1 0 -1.260701 -1.301167 -1.114778 11 1 0 0.345278 -2.146934 -1.316506 12 1 0 -1.260701 -1.301167 1.114778 13 1 0 0.345179 2.146922 1.315728 14 1 0 -1.260700 1.301245 1.114613 15 1 0 -1.260700 1.301245 -1.114613 16 1 0 0.345179 2.146922 -1.315728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4463743 3.5934240 2.2918497 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.4518638629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758173. SCF Done: E(RB3LYP) = -234.543050658 A.U. after 9 cycles Convg = 0.2331D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000046518 0.000192726 -0.000857410 2 6 0.000178158 0.000067243 0.001461247 3 6 -0.000081440 -0.000262711 -0.000565193 4 6 -0.000081440 -0.000262711 0.000565193 5 6 0.000178158 0.000067243 -0.001461247 6 6 -0.000046518 0.000192726 0.000857410 7 1 -0.000033630 -0.000125740 -0.000233525 8 1 -0.000056746 -0.000000646 -0.000238520 9 1 -0.000056746 -0.000000646 0.000238520 10 1 0.000034684 -0.000048192 -0.000304651 11 1 -0.000033630 -0.000125740 0.000233525 12 1 0.000034684 -0.000048192 0.000304651 13 1 -0.000031541 0.000125740 -0.000231767 14 1 0.000037033 0.000051580 0.000264622 15 1 0.000037033 0.000051580 -0.000264622 16 1 -0.000031541 0.000125740 0.000231767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461247 RMS 0.000393359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000291199 RMS 0.000071584 Search for a local minimum. Step number 5 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 4 5 DE= -2.59D-05 DEPred=-1.33D-05 R= 1.94D+00 SS= 1.41D+00 RLast= 4.34D-02 DXNew= 8.4853D-01 1.3021D-01 Trust test= 1.94D+00 RLast= 4.34D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00716 0.02338 0.02793 0.03384 0.03644 Eigenvalues --- 0.03755 0.03843 0.04180 0.04248 0.04885 Eigenvalues --- 0.05078 0.05168 0.05229 0.05751 0.06369 Eigenvalues --- 0.06705 0.07358 0.10978 0.11780 0.12398 Eigenvalues --- 0.13081 0.13250 0.14811 0.14949 0.15380 Eigenvalues --- 0.15492 0.15799 0.16435 0.28652 0.28791 Eigenvalues --- 0.28950 0.29553 0.30410 0.30563 0.31930 Eigenvalues --- 0.32406 0.36434 0.37091 0.38997 0.43162 Eigenvalues --- 0.47427 0.54220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.46146396D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.57379 -3.55959 1.25648 -0.27068 Iteration 1 RMS(Cart)= 0.00348153 RMS(Int)= 0.00001543 Iteration 2 RMS(Cart)= 0.00001303 RMS(Int)= 0.00000962 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000962 ClnCor: largest displacement from symmetrization is 1.93D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63443 -0.00008 -0.00181 0.00036 -0.00145 2.63298 R2 4.13959 0.00009 0.01238 0.00470 0.01707 4.15666 R3 2.05460 -0.00010 -0.00065 0.00022 -0.00044 2.05416 R4 4.65420 -0.00006 0.00350 0.00157 0.00507 4.65927 R5 4.98183 0.00014 0.02036 0.00458 0.02494 5.00677 R6 2.05439 -0.00002 -0.00060 0.00005 -0.00053 2.05385 R7 2.63522 0.00000 -0.00132 0.00072 -0.00061 2.63460 R8 5.40175 -0.00029 -0.00230 0.00094 -0.00134 5.40041 R9 2.06212 -0.00002 -0.00031 -0.00009 -0.00041 2.06171 R10 4.13479 0.00002 0.00941 0.00249 0.01190 4.14669 R11 2.05462 -0.00009 -0.00063 0.00023 -0.00041 2.05422 R12 2.05443 -0.00001 -0.00057 0.00007 -0.00049 2.05394 R13 4.65178 -0.00008 0.00211 0.00048 0.00258 4.65436 R14 4.97822 0.00010 0.01792 0.00285 0.02077 4.99899 R15 2.63522 0.00000 -0.00132 0.00072 -0.00061 2.63460 R16 4.97822 0.00010 0.01792 0.00285 0.02077 4.99899 R17 4.65178 -0.00008 0.00211 0.00048 0.00258 4.65436 R18 2.05443 -0.00001 -0.00057 0.00007 -0.00049 2.05394 R19 2.05462 -0.00009 -0.00063 0.00023 -0.00041 2.05422 R20 2.63443 -0.00008 -0.00181 0.00036 -0.00145 2.63298 R21 2.06212 -0.00002 -0.00031 -0.00009 -0.00041 2.06171 R22 4.98183 0.00014 0.02036 0.00458 0.02494 5.00677 R23 2.05439 -0.00002 -0.00060 0.00005 -0.00053 2.05385 R24 2.05460 -0.00010 -0.00065 0.00022 -0.00044 2.05416 R25 4.65420 -0.00006 0.00350 0.00157 0.00507 4.65927 A1 1.81270 -0.00007 -0.00270 -0.00077 -0.00346 1.80923 A2 2.08864 -0.00005 -0.00020 0.00023 0.00004 2.08868 A3 2.01482 -0.00005 -0.00256 -0.00112 -0.00367 2.01115 A4 2.03019 -0.00010 -0.00323 -0.00089 -0.00412 2.02607 A5 2.07365 0.00005 0.00170 -0.00033 0.00135 2.07500 A6 1.94501 0.00007 0.00440 0.00044 0.00483 1.94984 A7 1.36004 0.00011 0.00808 0.00046 0.00855 1.36859 A8 1.99417 0.00003 -0.00097 0.00124 0.00027 1.99444 A9 0.72954 -0.00002 -0.00267 -0.00019 -0.00287 0.72668 A10 1.13164 -0.00007 -0.00354 -0.00132 -0.00485 1.12679 A11 1.75925 -0.00007 -0.00515 -0.00115 -0.00631 1.75294 A12 2.12874 0.00012 0.00141 0.00126 0.00266 2.13140 A13 1.32889 0.00007 0.00270 0.00077 0.00346 1.33236 A14 2.04336 -0.00004 0.00083 -0.00024 0.00056 2.04392 A15 1.32803 0.00006 0.00217 0.00037 0.00253 1.33056 A16 2.04328 -0.00004 0.00079 -0.00027 0.00049 2.04377 A17 1.73525 0.00002 0.00283 0.00105 0.00388 1.73913 A18 1.81356 -0.00006 -0.00217 -0.00037 -0.00253 1.81103 A19 2.08822 -0.00005 -0.00043 0.00005 -0.00038 2.08784 A20 2.07322 0.00004 0.00143 -0.00053 0.00090 2.07412 A21 2.01570 -0.00005 -0.00202 -0.00072 -0.00273 2.01297 A22 2.03116 -0.00009 -0.00262 -0.00045 -0.00306 2.02810 A23 1.99379 0.00003 -0.00120 0.00106 -0.00013 1.99365 A24 1.94546 0.00008 0.00457 0.00060 0.00517 1.95062 A25 1.36021 0.00011 0.00805 0.00049 0.00854 1.36876 A26 1.13240 -0.00006 -0.00300 -0.00096 -0.00395 1.12845 A27 1.76027 -0.00005 -0.00446 -0.00067 -0.00514 1.75513 A28 0.72996 -0.00001 -0.00240 0.00001 -0.00240 0.72756 A29 1.81356 -0.00006 -0.00217 -0.00037 -0.00253 1.81103 A30 2.03116 -0.00009 -0.00262 -0.00045 -0.00306 2.02810 A31 2.01570 -0.00005 -0.00202 -0.00072 -0.00273 2.01297 A32 2.07322 0.00004 0.00143 -0.00053 0.00090 2.07412 A33 2.08822 -0.00005 -0.00043 0.00005 -0.00038 2.08784 A34 0.72996 -0.00001 -0.00240 0.00001 -0.00240 0.72756 A35 1.76027 -0.00005 -0.00446 -0.00067 -0.00514 1.75513 A36 1.36021 0.00011 0.00805 0.00049 0.00854 1.36876 A37 1.13240 -0.00006 -0.00300 -0.00096 -0.00395 1.12845 A38 1.94546 0.00008 0.00457 0.00060 0.00517 1.95062 A39 1.99379 0.00003 -0.00120 0.00106 -0.00013 1.99365 A40 1.32803 0.00006 0.00217 0.00037 0.00253 1.33056 A41 1.32889 0.00007 0.00270 0.00077 0.00346 1.33236 A42 1.73525 0.00002 0.00283 0.00105 0.00388 1.73913 A43 2.12874 0.00012 0.00141 0.00126 0.00266 2.13140 A44 2.04328 -0.00004 0.00079 -0.00027 0.00049 2.04377 A45 2.04336 -0.00004 0.00083 -0.00024 0.00056 2.04392 A46 1.81270 -0.00007 -0.00270 -0.00077 -0.00346 1.80923 A47 2.03019 -0.00010 -0.00323 -0.00089 -0.00412 2.02607 A48 2.07365 0.00005 0.00170 -0.00033 0.00135 2.07500 A49 2.08864 -0.00005 -0.00020 0.00023 0.00004 2.08868 A50 2.01482 -0.00005 -0.00256 -0.00112 -0.00367 2.01115 A51 1.75925 -0.00007 -0.00515 -0.00115 -0.00631 1.75294 A52 1.36004 0.00011 0.00808 0.00046 0.00855 1.36859 A53 0.72954 -0.00002 -0.00267 -0.00019 -0.00287 0.72668 A54 1.99417 0.00003 -0.00097 0.00124 0.00027 1.99444 A55 1.13164 -0.00007 -0.00354 -0.00132 -0.00485 1.12679 A56 1.94501 0.00007 0.00440 0.00044 0.00483 1.94984 D1 1.10868 0.00006 0.00424 0.00038 0.00462 1.11330 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.63408 -0.00006 -0.00439 -0.00164 -0.00604 -1.64012 D4 3.07117 0.00007 0.00927 0.00006 0.00934 3.08051 D5 1.96249 0.00001 0.00504 -0.00032 0.00472 1.96722 D6 0.32841 -0.00005 0.00064 -0.00196 -0.00131 0.32710 D7 0.67192 0.00008 0.00530 0.00052 0.00582 0.67775 D8 -0.43675 0.00002 0.00106 0.00014 0.00120 -0.43555 D9 -2.07084 -0.00005 -0.00333 -0.00150 -0.00483 -2.07567 D10 1.48717 0.00002 0.00107 -0.00012 0.00097 1.48814 D11 0.37849 -0.00004 -0.00317 -0.00050 -0.00365 0.37484 D12 -1.25560 -0.00011 -0.00756 -0.00214 -0.00968 -1.26528 D13 -0.61955 0.00017 0.01005 0.00269 0.01274 -0.60681 D14 -1.72823 0.00011 0.00581 0.00231 0.00812 -1.72011 D15 2.92087 0.00004 0.00142 0.00067 0.00208 2.92296 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.10911 -0.00007 -0.00450 -0.00058 -0.00508 -1.11419 D18 -3.07258 -0.00009 -0.01002 -0.00066 -0.01069 -3.08327 D19 0.62070 -0.00015 -0.00927 -0.00214 -0.01141 0.60928 D20 -0.67191 -0.00008 -0.00530 -0.00052 -0.00583 -0.67774 D21 -1.48801 -0.00003 -0.00162 -0.00028 -0.00191 -1.48993 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.96348 -0.00003 -0.00552 -0.00008 -0.00560 -1.96908 D24 1.72981 -0.00008 -0.00477 -0.00157 -0.00633 1.72348 D25 0.43719 -0.00001 -0.00080 0.00006 -0.00074 0.43645 D26 -0.37891 0.00003 0.00288 0.00030 0.00317 -0.37574 D27 1.63367 0.00006 0.00413 0.00145 0.00559 1.63926 D28 -0.32980 0.00004 -0.00138 0.00136 -0.00002 -0.32982 D29 -2.91971 -0.00002 -0.00063 -0.00012 -0.00074 -2.92045 D30 2.07087 0.00005 0.00333 0.00151 0.00484 2.07571 D31 1.25477 0.00010 0.00702 0.00174 0.00876 1.26352 D32 2.24324 0.00008 -0.00088 0.00087 0.00000 2.24324 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02004 0.00004 -0.00048 0.00040 -0.00007 -2.02011 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.24324 -0.00008 0.00088 -0.00087 0.00000 -2.24324 D37 2.01991 -0.00004 0.00040 -0.00046 -0.00007 2.01983 D38 -2.01991 0.00004 -0.00040 0.00046 0.00007 -2.01983 D39 2.02004 -0.00004 0.00048 -0.00040 0.00007 2.02011 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.10911 0.00007 0.00450 0.00058 0.00508 1.11419 D44 -1.63367 -0.00006 -0.00413 -0.00145 -0.00559 -1.63926 D45 0.37891 -0.00003 -0.00288 -0.00030 -0.00317 0.37574 D46 1.48801 0.00003 0.00162 0.00028 0.00191 1.48993 D47 -1.25477 -0.00010 -0.00702 -0.00174 -0.00876 -1.26352 D48 -0.43719 0.00001 0.00080 -0.00006 0.00074 -0.43645 D49 0.67191 0.00008 0.00530 0.00052 0.00583 0.67774 D50 -2.07087 -0.00005 -0.00333 -0.00151 -0.00484 -2.07571 D51 -1.72981 0.00008 0.00477 0.00157 0.00633 -1.72348 D52 -0.62070 0.00015 0.00927 0.00214 0.01141 -0.60928 D53 2.91971 0.00002 0.00063 0.00012 0.00074 2.92045 D54 1.96348 0.00003 0.00552 0.00008 0.00560 1.96908 D55 3.07258 0.00009 0.01002 0.00066 0.01069 3.08327 D56 0.32980 -0.00004 0.00138 -0.00136 0.00002 0.32982 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.37849 0.00004 0.00317 0.00050 0.00365 -0.37484 D59 1.72823 -0.00011 -0.00581 -0.00231 -0.00812 1.72011 D60 -1.96249 -0.00001 -0.00504 0.00032 -0.00472 -1.96722 D61 0.43675 -0.00002 -0.00106 -0.00014 -0.00120 0.43555 D62 -1.10868 -0.00006 -0.00424 -0.00038 -0.00462 -1.11330 D63 -1.48717 -0.00002 -0.00107 0.00012 -0.00097 -1.48814 D64 0.61955 -0.00017 -0.01005 -0.00269 -0.01274 0.60681 D65 -3.07117 -0.00007 -0.00927 -0.00006 -0.00934 -3.08051 D66 -0.67192 -0.00008 -0.00530 -0.00052 -0.00582 -0.67775 D67 1.63408 0.00006 0.00439 0.00164 0.00604 1.64012 D68 1.25560 0.00011 0.00756 0.00214 0.00968 1.26528 D69 -2.92087 -0.00004 -0.00142 -0.00067 -0.00208 -2.92296 D70 -0.32841 0.00005 -0.00064 0.00196 0.00131 -0.32710 D71 2.07084 0.00005 0.00333 0.00150 0.00483 2.07567 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.019966 0.001800 NO RMS Displacement 0.003484 0.001200 NO Predicted change in Energy=-9.621926D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176282 1.219694 -1.099805 2 6 0 0.411633 0.000108 -1.428886 3 6 0 -0.176345 -1.219712 -1.097168 4 6 0 -0.176345 -1.219712 1.097168 5 6 0 0.411633 0.000108 1.428886 6 6 0 -0.176282 1.219694 1.099805 7 1 0 0.344058 2.146623 -1.327071 8 1 0 1.487222 -0.000024 -1.611670 9 1 0 1.487222 -0.000024 1.611670 10 1 0 -1.260021 1.300786 1.113344 11 1 0 0.344058 2.146623 1.327071 12 1 0 -1.260021 1.300786 -1.113344 13 1 0 0.343770 -2.146595 -1.325279 14 1 0 -1.260094 -1.300838 -1.113075 15 1 0 -1.260094 -1.300838 1.113075 16 1 0 0.343770 -2.146595 1.325279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393315 0.000000 3 C 2.439408 1.394172 0.000000 4 C 3.282894 2.866117 2.194336 0.000000 5 C 2.868329 2.857771 2.866117 1.394172 0.000000 6 C 2.199610 2.868329 3.282894 2.439408 1.393315 7 H 1.087015 2.149991 3.414072 4.180905 3.493908 8 H 2.125316 1.091010 2.125984 3.404834 3.225193 9 H 3.406913 3.225193 3.404834 2.125984 1.091010 10 H 2.465582 3.308946 3.523298 2.743634 2.141438 11 H 2.649468 3.493908 4.180905 3.414072 2.149991 12 H 1.086853 2.141438 2.743634 3.523298 3.308946 13 H 3.413677 2.150272 1.087044 2.645350 3.492615 14 H 2.743702 2.141697 1.086898 2.462980 3.308881 15 H 3.524850 3.308881 2.462980 1.086898 2.141697 16 H 4.181314 3.492615 2.645350 1.087044 2.150272 6 7 8 9 10 6 C 0.000000 7 H 2.649468 0.000000 8 H 3.406913 2.448656 0.000000 9 H 2.125316 3.814593 3.223340 0.000000 10 H 1.086853 3.040418 4.082298 3.080225 0.000000 11 H 1.087015 2.654143 3.814593 2.448656 1.825977 12 H 2.465582 1.825977 3.080225 4.082298 2.226688 13 H 4.181314 4.293218 2.448932 3.813255 4.517019 14 H 3.524850 3.808423 3.080335 4.082169 3.424235 15 H 2.743702 4.518031 4.082169 3.080335 2.601623 16 H 3.413677 5.046452 3.813255 2.448932 3.808083 11 12 13 14 15 11 H 0.000000 12 H 3.040418 0.000000 13 H 5.046452 3.808083 0.000000 14 H 4.518031 2.601623 1.825573 0.000000 15 H 3.808423 3.424235 3.038627 2.226151 0.000000 16 H 4.293218 4.517019 2.650558 3.038627 1.825573 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176704 -1.219668 1.099805 2 6 0 0.411243 -0.000097 1.428886 3 6 0 -0.176704 1.219738 1.097168 4 6 0 -0.176704 1.219738 -1.097168 5 6 0 0.411243 -0.000097 -1.428886 6 6 0 -0.176704 -1.219668 -1.099805 7 1 0 0.343613 -2.146611 1.327071 8 1 0 1.486833 0.000008 1.611670 9 1 0 1.486833 0.000008 -1.611670 10 1 0 -1.260444 -1.300732 -1.113344 11 1 0 0.343613 -2.146611 -1.327071 12 1 0 -1.260444 -1.300732 1.113344 13 1 0 0.343435 2.146607 1.325279 14 1 0 -1.260451 1.300891 1.113075 15 1 0 -1.260451 1.300891 -1.113075 16 1 0 0.343435 2.146607 -1.325279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4450820 3.5809200 2.2862796 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.3138963530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758173. SCF Done: E(RB3LYP) = -234.543082552 A.U. after 9 cycles Convg = 0.5161D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000052871 0.000099460 -0.000825010 2 6 0.000031269 0.000137901 0.000807368 3 6 -0.000122255 -0.000245563 -0.000215167 4 6 -0.000122255 -0.000245563 0.000215167 5 6 0.000031269 0.000137901 -0.000807368 6 6 -0.000052871 0.000099460 0.000825010 7 1 0.000124959 0.000030894 0.000093533 8 1 0.000068769 -0.000001747 -0.000216058 9 1 0.000068769 -0.000001747 0.000216058 10 1 -0.000090997 -0.000088382 -0.000197326 11 1 0.000124959 0.000030894 -0.000093533 12 1 -0.000090997 -0.000088382 0.000197326 13 1 0.000128399 -0.000028040 0.000091014 14 1 -0.000087272 0.000095477 0.000118547 15 1 -0.000087272 0.000095477 -0.000118547 16 1 0.000128399 -0.000028040 -0.000091014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825010 RMS 0.000264166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000145990 RMS 0.000049962 Search for a local minimum. Step number 6 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 4 5 6 DE= -3.19D-05 DEPred=-9.62D-06 R= 3.31D+00 SS= 1.41D+00 RLast= 7.51D-02 DXNew= 8.4853D-01 2.2539D-01 Trust test= 3.31D+00 RLast= 7.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00526 0.02309 0.02331 0.02794 0.03425 Eigenvalues --- 0.03652 0.03744 0.04195 0.04254 0.04987 Eigenvalues --- 0.05077 0.05169 0.05234 0.05774 0.06379 Eigenvalues --- 0.07085 0.07386 0.10348 0.11764 0.12409 Eigenvalues --- 0.13221 0.13278 0.14809 0.14970 0.15380 Eigenvalues --- 0.15497 0.15958 0.16427 0.28802 0.28850 Eigenvalues --- 0.28944 0.29604 0.30578 0.31935 0.31978 Eigenvalues --- 0.32426 0.36434 0.38255 0.38992 0.43152 Eigenvalues --- 0.47512 0.55828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.57578538D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.01781 -2.46765 1.76214 -0.35960 0.04730 Iteration 1 RMS(Cart)= 0.00156217 RMS(Int)= 0.00000519 Iteration 2 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000368 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000368 ClnCor: largest displacement from symmetrization is 1.57D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63298 -0.00003 -0.00052 -0.00046 -0.00098 2.63200 R2 4.15666 0.00012 0.00751 0.00406 0.01157 4.16823 R3 2.05416 0.00003 0.00026 -0.00032 -0.00007 2.05409 R4 4.65927 0.00002 0.00130 0.00173 0.00302 4.66230 R5 5.00677 0.00006 0.01018 0.00248 0.01266 5.01943 R6 2.05385 0.00005 0.00013 -0.00020 -0.00006 2.05380 R7 2.63460 0.00015 0.00002 0.00011 0.00013 2.63473 R8 5.40041 -0.00010 -0.00341 0.00098 -0.00242 5.39798 R9 2.06171 0.00010 0.00016 0.00001 0.00017 2.06188 R10 4.14669 -0.00004 0.00411 0.00051 0.00462 4.15132 R11 2.05422 0.00006 0.00028 -0.00031 -0.00004 2.05418 R12 2.05394 0.00007 0.00016 -0.00016 0.00000 2.05394 R13 4.65436 -0.00003 -0.00036 -0.00005 -0.00041 4.65395 R14 4.99899 -0.00002 0.00746 -0.00032 0.00715 5.00614 R15 2.63460 0.00015 0.00002 0.00011 0.00013 2.63473 R16 4.99899 -0.00002 0.00746 -0.00032 0.00715 5.00614 R17 4.65436 -0.00003 -0.00036 -0.00005 -0.00041 4.65395 R18 2.05394 0.00007 0.00016 -0.00016 0.00000 2.05394 R19 2.05422 0.00006 0.00028 -0.00031 -0.00004 2.05418 R20 2.63298 -0.00003 -0.00052 -0.00046 -0.00098 2.63200 R21 2.06171 0.00010 0.00016 0.00001 0.00017 2.06188 R22 5.00677 0.00006 0.01018 0.00248 0.01266 5.01943 R23 2.05385 0.00005 0.00013 -0.00020 -0.00006 2.05380 R24 2.05416 0.00003 0.00026 -0.00032 -0.00007 2.05409 R25 4.65927 0.00002 0.00130 0.00173 0.00302 4.66230 A1 1.80923 -0.00004 -0.00209 -0.00056 -0.00264 1.80659 A2 2.08868 0.00000 0.00006 0.00016 0.00022 2.08889 A3 2.01115 -0.00005 -0.00227 -0.00062 -0.00289 2.00826 A4 2.02607 -0.00004 -0.00241 -0.00075 -0.00315 2.02291 A5 2.07500 -0.00001 0.00033 0.00028 0.00060 2.07560 A6 1.94984 -0.00001 0.00203 -0.00046 0.00157 1.95140 A7 1.36859 -0.00004 0.00290 -0.00041 0.00249 1.37108 A8 1.99444 0.00008 0.00132 0.00071 0.00203 1.99647 A9 0.72668 0.00003 -0.00068 -0.00027 -0.00095 0.72573 A10 1.12679 -0.00007 -0.00292 -0.00077 -0.00369 1.12310 A11 1.75294 -0.00003 -0.00287 -0.00086 -0.00374 1.74920 A12 2.13140 0.00006 0.00170 0.00009 0.00178 2.13318 A13 1.33236 0.00004 0.00209 0.00056 0.00264 1.33500 A14 2.04392 -0.00002 0.00025 0.00021 0.00045 2.04436 A15 1.33056 0.00002 0.00147 -0.00008 0.00139 1.33195 A16 2.04377 -0.00002 0.00021 0.00015 0.00035 2.04412 A17 1.73913 0.00002 0.00230 0.00071 0.00301 1.74213 A18 1.81103 -0.00002 -0.00147 0.00008 -0.00139 1.80964 A19 2.08784 -0.00001 -0.00021 -0.00012 -0.00034 2.08750 A20 2.07412 -0.00004 0.00004 -0.00003 0.00000 2.07412 A21 2.01297 -0.00003 -0.00165 0.00003 -0.00162 2.01135 A22 2.02810 -0.00003 -0.00171 -0.00002 -0.00173 2.02637 A23 1.99365 0.00008 0.00105 0.00044 0.00149 1.99514 A24 1.95062 0.00002 0.00227 -0.00019 0.00208 1.95271 A25 1.36876 -0.00003 0.00292 -0.00035 0.00256 1.37132 A26 1.12845 -0.00003 -0.00235 -0.00020 -0.00255 1.12590 A27 1.75513 0.00002 -0.00212 -0.00009 -0.00221 1.75293 A28 0.72756 0.00005 -0.00037 0.00005 -0.00032 0.72725 A29 1.81103 -0.00002 -0.00147 0.00008 -0.00139 1.80964 A30 2.02810 -0.00003 -0.00171 -0.00002 -0.00173 2.02637 A31 2.01297 -0.00003 -0.00165 0.00003 -0.00162 2.01135 A32 2.07412 -0.00004 0.00004 -0.00003 0.00000 2.07412 A33 2.08784 -0.00001 -0.00021 -0.00012 -0.00034 2.08750 A34 0.72756 0.00005 -0.00037 0.00005 -0.00032 0.72725 A35 1.75513 0.00002 -0.00212 -0.00009 -0.00221 1.75293 A36 1.36876 -0.00003 0.00292 -0.00035 0.00256 1.37132 A37 1.12845 -0.00003 -0.00235 -0.00020 -0.00255 1.12590 A38 1.95062 0.00002 0.00227 -0.00019 0.00208 1.95271 A39 1.99365 0.00008 0.00105 0.00044 0.00149 1.99514 A40 1.33056 0.00002 0.00147 -0.00008 0.00139 1.33195 A41 1.33236 0.00004 0.00209 0.00056 0.00264 1.33500 A42 1.73913 0.00002 0.00230 0.00071 0.00301 1.74213 A43 2.13140 0.00006 0.00170 0.00009 0.00178 2.13318 A44 2.04377 -0.00002 0.00021 0.00015 0.00035 2.04412 A45 2.04392 -0.00002 0.00025 0.00021 0.00045 2.04436 A46 1.80923 -0.00004 -0.00209 -0.00056 -0.00264 1.80659 A47 2.02607 -0.00004 -0.00241 -0.00075 -0.00315 2.02291 A48 2.07500 -0.00001 0.00033 0.00028 0.00060 2.07560 A49 2.08868 0.00000 0.00006 0.00016 0.00022 2.08889 A50 2.01115 -0.00005 -0.00227 -0.00062 -0.00289 2.00826 A51 1.75294 -0.00003 -0.00287 -0.00086 -0.00374 1.74920 A52 1.36859 -0.00004 0.00290 -0.00041 0.00249 1.37108 A53 0.72668 0.00003 -0.00068 -0.00027 -0.00095 0.72573 A54 1.99444 0.00008 0.00132 0.00071 0.00203 1.99647 A55 1.12679 -0.00007 -0.00292 -0.00077 -0.00369 1.12310 A56 1.94984 -0.00001 0.00203 -0.00046 0.00157 1.95140 D1 1.11330 0.00003 0.00266 0.00030 0.00296 1.11626 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.64012 -0.00004 -0.00361 -0.00104 -0.00466 -1.64478 D4 3.08051 -0.00005 0.00356 -0.00082 0.00274 3.08326 D5 1.96722 -0.00007 0.00090 -0.00112 -0.00022 1.96700 D6 0.32710 -0.00012 -0.00271 -0.00216 -0.00487 0.32222 D7 0.67775 0.00002 0.00301 0.00062 0.00364 0.68139 D8 -0.43555 -0.00001 0.00035 0.00033 0.00068 -0.43487 D9 -2.07567 -0.00005 -0.00326 -0.00072 -0.00398 -2.07965 D10 1.48814 0.00003 0.00129 0.00005 0.00134 1.48948 D11 0.37484 0.00000 -0.00137 -0.00025 -0.00162 0.37322 D12 -1.26528 -0.00004 -0.00498 -0.00129 -0.00628 -1.27155 D13 -0.60681 0.00013 0.00737 0.00172 0.00909 -0.59772 D14 -1.72011 0.00010 0.00471 0.00142 0.00613 -1.71398 D15 2.92296 0.00006 0.00109 0.00038 0.00147 2.92443 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.11419 -0.00004 -0.00297 -0.00062 -0.00358 -1.11778 D18 -3.08327 0.00001 -0.00447 -0.00016 -0.00463 -3.08790 D19 0.60928 -0.00008 -0.00651 -0.00086 -0.00737 0.60192 D20 -0.67774 -0.00001 -0.00301 -0.00062 -0.00363 -0.68137 D21 -1.48993 -0.00005 -0.00190 -0.00068 -0.00258 -1.49251 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.96908 0.00004 -0.00150 0.00045 -0.00105 -1.97013 D24 1.72348 -0.00004 -0.00355 -0.00024 -0.00378 1.71969 D25 0.43645 0.00002 -0.00005 0.00000 -0.00005 0.43640 D26 -0.37574 -0.00002 0.00107 -0.00006 0.00100 -0.37473 D27 1.63926 0.00003 0.00332 0.00074 0.00405 1.64331 D28 -0.32982 0.00008 0.00182 0.00119 0.00301 -0.32681 D29 -2.92045 -0.00001 -0.00023 0.00050 0.00027 -2.92018 D30 2.07571 0.00006 0.00327 0.00073 0.00400 2.07972 D31 1.26352 0.00002 0.00438 0.00067 0.00505 1.26858 D32 2.24324 0.00004 0.00015 -0.00014 0.00001 2.24325 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02011 0.00002 0.00003 -0.00013 -0.00010 -2.02021 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.24324 -0.00004 -0.00015 0.00014 -0.00001 -2.24325 D37 2.01983 -0.00002 -0.00012 0.00001 -0.00011 2.01972 D38 -2.01983 0.00002 0.00012 -0.00001 0.00011 -2.01972 D39 2.02011 -0.00002 -0.00003 0.00013 0.00010 2.02021 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.11419 0.00004 0.00297 0.00062 0.00358 1.11778 D44 -1.63926 -0.00003 -0.00332 -0.00074 -0.00405 -1.64331 D45 0.37574 0.00002 -0.00107 0.00006 -0.00100 0.37473 D46 1.48993 0.00005 0.00190 0.00068 0.00258 1.49251 D47 -1.26352 -0.00002 -0.00438 -0.00067 -0.00505 -1.26858 D48 -0.43645 -0.00002 0.00005 0.00000 0.00005 -0.43640 D49 0.67774 0.00001 0.00301 0.00062 0.00363 0.68137 D50 -2.07571 -0.00006 -0.00327 -0.00073 -0.00400 -2.07972 D51 -1.72348 0.00004 0.00355 0.00024 0.00378 -1.71969 D52 -0.60928 0.00008 0.00651 0.00086 0.00737 -0.60192 D53 2.92045 0.00001 0.00023 -0.00050 -0.00027 2.92018 D54 1.96908 -0.00004 0.00150 -0.00045 0.00105 1.97013 D55 3.08327 -0.00001 0.00447 0.00016 0.00463 3.08790 D56 0.32982 -0.00008 -0.00182 -0.00119 -0.00301 0.32681 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.37484 0.00000 0.00137 0.00025 0.00162 -0.37322 D59 1.72011 -0.00010 -0.00471 -0.00142 -0.00613 1.71398 D60 -1.96722 0.00007 -0.00090 0.00112 0.00022 -1.96700 D61 0.43555 0.00001 -0.00035 -0.00033 -0.00068 0.43487 D62 -1.11330 -0.00003 -0.00266 -0.00030 -0.00296 -1.11626 D63 -1.48814 -0.00003 -0.00129 -0.00005 -0.00134 -1.48948 D64 0.60681 -0.00013 -0.00737 -0.00172 -0.00909 0.59772 D65 -3.08051 0.00005 -0.00356 0.00082 -0.00274 -3.08326 D66 -0.67775 -0.00002 -0.00301 -0.00062 -0.00364 -0.68139 D67 1.64012 0.00004 0.00361 0.00104 0.00466 1.64478 D68 1.26528 0.00004 0.00498 0.00129 0.00628 1.27155 D69 -2.92296 -0.00006 -0.00109 -0.00038 -0.00147 -2.92443 D70 -0.32710 0.00012 0.00271 0.00216 0.00487 -0.32222 D71 2.07567 0.00005 0.00326 0.00072 0.00398 2.07965 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.008294 0.001800 NO RMS Displacement 0.001563 0.001200 NO Predicted change in Energy=-4.127674D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176274 1.220082 -1.102867 2 6 0 0.411839 0.000191 -1.428245 3 6 0 -0.176315 -1.220129 -1.098391 4 6 0 -0.176315 -1.220129 1.098391 5 6 0 0.411839 0.000191 1.428245 6 6 0 -0.176274 1.220082 1.102867 7 1 0 0.344193 2.146572 -1.331460 8 1 0 1.486964 -0.000012 -1.614279 9 1 0 1.486964 -0.000012 1.614279 10 1 0 -1.260104 1.300145 1.112057 11 1 0 0.344193 2.146572 1.331460 12 1 0 -1.260104 1.300145 -1.112057 13 1 0 0.343808 -2.146522 -1.328372 14 1 0 -1.260172 -1.300285 -1.111592 15 1 0 -1.260172 -1.300285 1.111592 16 1 0 0.343808 -2.146522 1.328372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392797 0.000000 3 C 2.440215 1.394241 0.000000 4 C 3.286361 2.866879 2.196782 0.000000 5 C 2.870634 2.856490 2.866879 1.394241 0.000000 6 C 2.205735 2.870634 3.286361 2.440215 1.392797 7 H 1.086980 2.149627 3.414663 4.184469 3.496785 8 H 2.125214 1.091102 2.126340 3.407897 3.226895 9 H 3.411433 3.226895 3.407897 2.126340 1.091102 10 H 2.467182 3.307326 3.523132 2.743459 2.141320 11 H 2.656167 3.496785 4.184469 3.414663 2.149627 12 H 1.086822 2.141320 2.743459 3.523132 3.307326 13 H 3.413994 2.150111 1.087025 2.649134 3.494558 14 H 2.743567 2.141757 1.086897 2.462762 3.307209 15 H 3.525750 3.307209 2.462762 1.086897 2.141757 16 H 4.185144 3.494558 2.649134 1.087025 2.150111 6 7 8 9 10 6 C 0.000000 7 H 2.656167 0.000000 8 H 3.411433 2.448211 0.000000 9 H 2.125214 3.819834 3.228558 0.000000 10 H 1.086822 3.043187 4.082855 3.080426 0.000000 11 H 1.086980 2.662921 3.819834 2.448211 1.827115 12 H 2.467182 1.827115 3.080426 4.082855 2.224113 13 H 4.185144 4.293095 2.448684 3.817526 4.517492 14 H 3.525750 3.808301 3.080610 4.082627 3.421527 15 H 2.743567 4.519217 4.082627 3.080610 2.600430 16 H 3.413994 5.050283 3.817526 2.448684 3.807734 11 12 13 14 15 11 H 0.000000 12 H 3.043187 0.000000 13 H 5.050283 3.807734 0.000000 14 H 4.519217 2.600430 1.826434 0.000000 15 H 3.808301 3.421527 3.040114 2.223184 0.000000 16 H 4.293095 4.517492 2.656744 3.040114 1.826434 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176737 -1.220046 1.102867 2 6 0 0.411396 -0.000164 1.428245 3 6 0 -0.176737 1.220165 1.098391 4 6 0 -0.176737 1.220165 -1.098391 5 6 0 0.411396 -0.000164 -1.428245 6 6 0 -0.176737 -1.220046 -1.102867 7 1 0 0.343715 -2.146545 1.331460 8 1 0 1.486522 0.000021 1.614279 9 1 0 1.486522 0.000021 -1.614279 10 1 0 -1.260569 -1.300091 -1.112057 11 1 0 0.343715 -2.146545 -1.331460 12 1 0 -1.260569 -1.300091 1.112057 13 1 0 0.343401 2.146549 1.328372 14 1 0 -1.260593 1.300339 1.111592 15 1 0 -1.260593 1.300339 -1.111592 16 1 0 0.343401 2.146549 -1.328372 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4434037 3.5750896 2.2835236 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.2384595424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758173. SCF Done: E(RB3LYP) = -234.543092835 A.U. after 9 cycles Convg = 0.4162D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000019671 -0.000158157 -0.000845989 2 6 0.000011234 0.000233913 0.000238994 3 6 -0.000099811 -0.000088395 0.000184548 4 6 -0.000099811 -0.000088395 -0.000184548 5 6 0.000011234 0.000233913 -0.000238994 6 6 0.000019671 -0.000158157 0.000845989 7 1 0.000053472 0.000061940 0.000176846 8 1 0.000011890 -0.000002742 -0.000100473 9 1 0.000011890 -0.000002742 0.000100473 10 1 -0.000031627 -0.000005426 -0.000095832 11 1 0.000053472 0.000061940 -0.000176846 12 1 -0.000031627 -0.000005426 0.000095832 13 1 0.000060656 -0.000058464 0.000171078 14 1 -0.000025485 0.000017331 -0.000037681 15 1 -0.000025485 0.000017331 0.000037681 16 1 0.000060656 -0.000058464 -0.000171078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845989 RMS 0.000204334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000185934 RMS 0.000045975 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -1.03D-05 DEPred=-4.13D-06 R= 2.49D+00 SS= 1.41D+00 RLast= 4.18D-02 DXNew= 8.4853D-01 1.2532D-01 Trust test= 2.49D+00 RLast= 4.18D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00356 0.01630 0.02328 0.02796 0.03437 Eigenvalues --- 0.03659 0.03736 0.04259 0.04324 0.05074 Eigenvalues --- 0.05143 0.05167 0.05262 0.05789 0.06134 Eigenvalues --- 0.06748 0.07405 0.10661 0.11754 0.12423 Eigenvalues --- 0.13232 0.13306 0.14814 0.14988 0.15381 Eigenvalues --- 0.15493 0.15979 0.16421 0.28817 0.28941 Eigenvalues --- 0.28974 0.29638 0.30584 0.31608 0.31948 Eigenvalues --- 0.32445 0.36434 0.37585 0.38982 0.43143 Eigenvalues --- 0.47670 0.53876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.29118909D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22037 0.27133 -1.21766 0.86037 -0.13441 Iteration 1 RMS(Cart)= 0.00130497 RMS(Int)= 0.00000644 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000579 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000579 ClnCor: largest displacement from symmetrization is 4.17D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63200 -0.00015 -0.00047 -0.00067 -0.00114 2.63086 R2 4.16823 0.00019 0.00614 0.00624 0.01238 4.18062 R3 2.05409 0.00001 0.00019 -0.00026 -0.00008 2.05401 R4 4.66230 0.00007 0.00140 0.00280 0.00420 4.66650 R5 5.01943 0.00005 0.00754 0.00414 0.01169 5.03112 R6 2.05380 0.00000 0.00013 -0.00022 -0.00008 2.05372 R7 2.63473 0.00015 0.00003 0.00034 0.00037 2.63510 R8 5.39798 0.00003 -0.00182 0.00109 -0.00072 5.39727 R9 2.06188 0.00003 0.00019 -0.00009 0.00010 2.06199 R10 4.15132 -0.00007 0.00301 -0.00009 0.00292 4.15423 R11 2.05418 0.00006 0.00020 -0.00024 -0.00004 2.05414 R12 2.05394 0.00002 0.00016 -0.00017 0.00000 2.05393 R13 4.65395 -0.00001 -0.00014 -0.00035 -0.00049 4.65345 R14 5.00614 -0.00009 0.00505 -0.00083 0.00422 5.01036 R15 2.63473 0.00015 0.00003 0.00034 0.00037 2.63510 R16 5.00614 -0.00009 0.00505 -0.00083 0.00422 5.01036 R17 4.65395 -0.00001 -0.00014 -0.00035 -0.00049 4.65345 R18 2.05394 0.00002 0.00016 -0.00017 0.00000 2.05393 R19 2.05418 0.00006 0.00020 -0.00024 -0.00004 2.05414 R20 2.63200 -0.00015 -0.00047 -0.00067 -0.00114 2.63086 R21 2.06188 0.00003 0.00019 -0.00009 0.00010 2.06199 R22 5.01943 0.00005 0.00754 0.00414 0.01169 5.03112 R23 2.05380 0.00000 0.00013 -0.00022 -0.00008 2.05372 R24 2.05409 0.00001 0.00019 -0.00026 -0.00008 2.05401 R25 4.66230 0.00007 0.00140 0.00280 0.00420 4.66650 A1 1.80659 -0.00002 -0.00151 -0.00094 -0.00246 1.80413 A2 2.08889 0.00005 0.00005 0.00045 0.00048 2.08938 A3 2.00826 -0.00002 -0.00166 -0.00100 -0.00266 2.00560 A4 2.02291 -0.00001 -0.00178 -0.00114 -0.00292 2.01999 A5 2.07560 0.00001 0.00025 0.00049 0.00072 2.07632 A6 1.95140 -0.00008 0.00126 -0.00073 0.00053 1.95193 A7 1.37108 -0.00008 0.00181 -0.00052 0.00129 1.37237 A8 1.99647 0.00001 0.00114 0.00076 0.00189 1.99836 A9 0.72573 0.00000 -0.00048 -0.00047 -0.00096 0.72477 A10 1.12310 -0.00005 -0.00217 -0.00113 -0.00330 1.11980 A11 1.74920 -0.00005 -0.00212 -0.00137 -0.00350 1.74570 A12 2.13318 0.00000 0.00116 0.00024 0.00139 2.13457 A13 1.33500 0.00002 0.00151 0.00094 0.00246 1.33746 A14 2.04436 0.00000 0.00021 0.00023 0.00041 2.04478 A15 1.33195 -0.00001 0.00095 -0.00020 0.00074 1.33269 A16 2.04412 0.00000 0.00017 0.00013 0.00028 2.04439 A17 1.74213 0.00001 0.00172 0.00088 0.00260 1.74473 A18 1.80964 0.00001 -0.00095 0.00020 -0.00074 1.80890 A19 2.08750 0.00002 -0.00021 -0.00006 -0.00027 2.08724 A20 2.07412 -0.00003 -0.00002 -0.00007 -0.00010 2.07402 A21 2.01135 0.00000 -0.00109 0.00015 -0.00094 2.01041 A22 2.02637 0.00002 -0.00114 0.00016 -0.00098 2.02539 A23 1.99514 0.00001 0.00090 0.00027 0.00117 1.99631 A24 1.95271 -0.00003 0.00149 -0.00024 0.00125 1.95396 A25 1.37132 -0.00006 0.00184 -0.00042 0.00141 1.37273 A26 1.12590 0.00001 -0.00165 -0.00010 -0.00176 1.12414 A27 1.75293 0.00003 -0.00143 0.00000 -0.00143 1.75150 A28 0.72725 0.00003 -0.00020 0.00009 -0.00011 0.72714 A29 1.80964 0.00001 -0.00095 0.00020 -0.00074 1.80890 A30 2.02637 0.00002 -0.00114 0.00016 -0.00098 2.02539 A31 2.01135 0.00000 -0.00109 0.00015 -0.00094 2.01041 A32 2.07412 -0.00003 -0.00002 -0.00007 -0.00010 2.07402 A33 2.08750 0.00002 -0.00021 -0.00006 -0.00027 2.08724 A34 0.72725 0.00003 -0.00020 0.00009 -0.00011 0.72714 A35 1.75293 0.00003 -0.00143 0.00000 -0.00143 1.75150 A36 1.37132 -0.00006 0.00184 -0.00042 0.00141 1.37273 A37 1.12590 0.00001 -0.00165 -0.00010 -0.00176 1.12414 A38 1.95271 -0.00003 0.00149 -0.00024 0.00125 1.95396 A39 1.99514 0.00001 0.00090 0.00027 0.00117 1.99631 A40 1.33195 -0.00001 0.00095 -0.00020 0.00074 1.33269 A41 1.33500 0.00002 0.00151 0.00094 0.00246 1.33746 A42 1.74213 0.00001 0.00172 0.00088 0.00260 1.74473 A43 2.13318 0.00000 0.00116 0.00024 0.00139 2.13457 A44 2.04412 0.00000 0.00017 0.00013 0.00028 2.04439 A45 2.04436 0.00000 0.00021 0.00023 0.00041 2.04478 A46 1.80659 -0.00002 -0.00151 -0.00094 -0.00246 1.80413 A47 2.02291 -0.00001 -0.00178 -0.00114 -0.00292 2.01999 A48 2.07560 0.00001 0.00025 0.00049 0.00072 2.07632 A49 2.08889 0.00005 0.00005 0.00045 0.00048 2.08938 A50 2.00826 -0.00002 -0.00166 -0.00100 -0.00266 2.00560 A51 1.74920 -0.00005 -0.00212 -0.00137 -0.00350 1.74570 A52 1.37108 -0.00008 0.00181 -0.00052 0.00129 1.37237 A53 0.72573 0.00000 -0.00048 -0.00047 -0.00096 0.72477 A54 1.99647 0.00001 0.00114 0.00076 0.00189 1.99836 A55 1.12310 -0.00005 -0.00217 -0.00113 -0.00330 1.11980 A56 1.95140 -0.00008 0.00126 -0.00073 0.00053 1.95193 D1 1.11626 0.00000 0.00181 0.00037 0.00219 1.11845 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.64478 -0.00002 -0.00268 -0.00142 -0.00410 -1.64888 D4 3.08326 -0.00008 0.00211 -0.00116 0.00096 3.08422 D5 1.96700 -0.00008 0.00030 -0.00153 -0.00123 1.96577 D6 0.32222 -0.00010 -0.00238 -0.00295 -0.00533 0.31689 D7 0.68139 0.00001 0.00211 0.00090 0.00301 0.68440 D8 -0.43487 0.00001 0.00029 0.00053 0.00082 -0.43405 D9 -2.07965 -0.00001 -0.00238 -0.00089 -0.00328 -2.08292 D10 1.48948 0.00000 0.00086 -0.00007 0.00080 1.49029 D11 0.37322 0.00000 -0.00096 -0.00044 -0.00138 0.37184 D12 -1.27155 -0.00002 -0.00363 -0.00186 -0.00549 -1.27704 D13 -0.59772 0.00007 0.00534 0.00252 0.00786 -0.58986 D14 -1.71398 0.00007 0.00352 0.00215 0.00567 -1.70831 D15 2.92443 0.00005 0.00085 0.00073 0.00157 2.92600 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.11778 -0.00001 -0.00209 -0.00094 -0.00304 -1.12081 D18 -3.08790 0.00002 -0.00296 -0.00060 -0.00355 -3.09145 D19 0.60192 0.00001 -0.00456 -0.00097 -0.00552 0.59639 D20 -0.68137 0.00000 -0.00210 -0.00089 -0.00300 -0.68437 D21 -1.49251 -0.00004 -0.00142 -0.00106 -0.00248 -1.49499 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.97013 0.00003 -0.00086 0.00034 -0.00052 -1.97064 D24 1.71969 0.00002 -0.00246 -0.00003 -0.00249 1.71720 D25 0.43640 0.00001 -0.00001 0.00005 0.00004 0.43644 D26 -0.37473 -0.00002 0.00068 -0.00012 0.00055 -0.37418 D27 1.64331 0.00001 0.00240 0.00088 0.00328 1.64659 D28 -0.32681 0.00004 0.00154 0.00122 0.00276 -0.32405 D29 -2.92018 0.00003 -0.00006 0.00085 0.00079 -2.91939 D30 2.07972 0.00002 0.00239 0.00093 0.00332 2.08303 D31 1.26858 -0.00002 0.00308 0.00076 0.00383 1.27241 D32 2.24325 0.00000 0.00008 -0.00010 -0.00001 2.24324 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02021 0.00000 0.00000 -0.00014 -0.00015 -2.02036 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.24325 0.00000 -0.00008 0.00010 0.00001 -2.24324 D37 2.01972 0.00000 -0.00009 -0.00005 -0.00014 2.01958 D38 -2.01972 0.00000 0.00009 0.00005 0.00014 -2.01958 D39 2.02021 0.00000 0.00000 0.00014 0.00015 2.02036 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.11778 0.00001 0.00209 0.00094 0.00304 1.12081 D44 -1.64331 -0.00001 -0.00240 -0.00088 -0.00328 -1.64659 D45 0.37473 0.00002 -0.00068 0.00012 -0.00055 0.37418 D46 1.49251 0.00004 0.00142 0.00106 0.00248 1.49499 D47 -1.26858 0.00002 -0.00308 -0.00076 -0.00383 -1.27241 D48 -0.43640 -0.00001 0.00001 -0.00005 -0.00004 -0.43644 D49 0.68137 0.00000 0.00210 0.00089 0.00300 0.68437 D50 -2.07972 -0.00002 -0.00239 -0.00093 -0.00332 -2.08303 D51 -1.71969 -0.00002 0.00246 0.00003 0.00249 -1.71720 D52 -0.60192 -0.00001 0.00456 0.00097 0.00552 -0.59639 D53 2.92018 -0.00003 0.00006 -0.00085 -0.00079 2.91939 D54 1.97013 -0.00003 0.00086 -0.00034 0.00052 1.97064 D55 3.08790 -0.00002 0.00296 0.00060 0.00355 3.09145 D56 0.32681 -0.00004 -0.00154 -0.00122 -0.00276 0.32405 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.37322 0.00000 0.00096 0.00044 0.00138 -0.37184 D59 1.71398 -0.00007 -0.00352 -0.00215 -0.00567 1.70831 D60 -1.96700 0.00008 -0.00030 0.00153 0.00123 -1.96577 D61 0.43487 -0.00001 -0.00029 -0.00053 -0.00082 0.43405 D62 -1.11626 0.00000 -0.00181 -0.00037 -0.00219 -1.11845 D63 -1.48948 0.00000 -0.00086 0.00007 -0.00080 -1.49029 D64 0.59772 -0.00007 -0.00534 -0.00252 -0.00786 0.58986 D65 -3.08326 0.00008 -0.00211 0.00116 -0.00096 -3.08422 D66 -0.68139 -0.00001 -0.00211 -0.00090 -0.00301 -0.68440 D67 1.64478 0.00002 0.00268 0.00142 0.00410 1.64888 D68 1.27155 0.00002 0.00363 0.00186 0.00549 1.27704 D69 -2.92443 -0.00005 -0.00085 -0.00073 -0.00157 -2.92600 D70 -0.32222 0.00010 0.00238 0.00295 0.00533 -0.31689 D71 2.07965 0.00001 0.00238 0.00089 0.00328 2.08292 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.006645 0.001800 NO RMS Displacement 0.001305 0.001200 NO Predicted change in Energy=-4.494122D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176308 1.220348 -1.106144 2 6 0 0.411966 0.000305 -1.428056 3 6 0 -0.176315 -1.220436 -1.099163 4 6 0 -0.176315 -1.220436 1.099163 5 6 0 0.411966 0.000305 1.428056 6 6 0 -0.176308 1.220348 1.106144 7 1 0 0.344440 2.146570 -1.334977 8 1 0 1.486658 0.000005 -1.616892 9 1 0 1.486658 0.000005 1.616892 10 1 0 -1.260179 1.299630 1.111262 11 1 0 0.344440 2.146570 1.334977 12 1 0 -1.260179 1.299630 -1.111262 13 1 0 0.343922 -2.146492 -1.330144 14 1 0 -1.260243 -1.299888 -1.110521 15 1 0 -1.260243 -1.299888 1.110521 16 1 0 0.343922 -2.146492 1.330144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392192 0.000000 3 C 2.440793 1.394436 0.000000 4 C 3.289499 2.867598 2.198326 0.000000 5 C 2.873454 2.856111 2.867598 1.394436 0.000000 6 C 2.212287 2.873454 3.289499 2.440793 1.392192 7 H 1.086936 2.149343 3.415190 4.187236 3.499337 8 H 2.124984 1.091157 2.126734 3.410558 3.229035 9 H 3.416082 3.229035 3.410558 2.126734 1.091157 10 H 2.469403 3.306426 3.522992 2.743290 2.141185 11 H 2.662355 3.499337 4.187236 3.415190 2.149343 12 H 1.086779 2.141185 2.743290 3.522992 3.306426 13 H 3.414150 2.150105 1.087004 2.651369 3.495859 14 H 2.743451 2.141871 1.086895 2.462501 3.306229 15 H 3.527053 3.306229 2.462501 1.086895 2.141871 16 H 4.188287 3.495859 2.651369 1.087004 2.150105 6 7 8 9 10 6 C 0.000000 7 H 2.662355 0.000000 8 H 3.416082 2.447832 0.000000 9 H 2.124984 3.824386 3.233784 0.000000 10 H 1.086779 3.045684 4.083744 3.080553 0.000000 11 H 1.086936 2.669953 3.824386 2.447832 1.828157 12 H 2.469403 1.828157 3.080553 4.083744 2.222525 13 H 4.188287 4.293064 2.448574 3.820774 4.517672 14 H 3.527053 3.808340 3.080843 4.083376 3.419622 15 H 2.743451 4.520347 4.083376 3.080843 2.599519 16 H 3.414150 5.053043 3.820774 2.448574 3.807467 11 12 13 14 15 11 H 0.000000 12 H 3.045684 0.000000 13 H 5.053043 3.807467 0.000000 14 H 4.520347 2.599519 1.827106 0.000000 15 H 3.808340 3.419622 3.040876 2.221041 0.000000 16 H 4.293064 4.517672 2.660288 3.040876 1.827106 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176775 -1.220298 1.106144 2 6 0 0.411503 -0.000257 1.428056 3 6 0 -0.176775 1.220485 1.099163 4 6 0 -0.176775 1.220485 -1.099163 5 6 0 0.411503 -0.000257 -1.428056 6 6 0 -0.176775 -1.220298 -1.106144 7 1 0 0.343970 -2.146522 1.334977 8 1 0 1.486195 0.000040 1.616892 9 1 0 1.486195 0.000040 -1.616892 10 1 0 -1.260646 -1.299578 -1.111262 11 1 0 0.343970 -2.146522 -1.334977 12 1 0 -1.260646 -1.299578 1.111262 13 1 0 0.343465 2.146540 1.330144 14 1 0 -1.260702 1.299941 1.110521 15 1 0 -1.260702 1.299941 -1.110521 16 1 0 0.343465 2.146540 -1.330144 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422059 3.5690140 2.2807723 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.1643756606 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758173. SCF Done: E(RB3LYP) = -234.543098988 A.U. after 9 cycles Convg = 0.3849D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000089682 -0.000373291 -0.000940472 2 6 0.000003528 0.000361669 -0.000175066 3 6 -0.000095852 -0.000008058 0.000656835 4 6 -0.000095852 -0.000008058 -0.000656835 5 6 0.000003528 0.000361669 0.000175066 6 6 0.000089682 -0.000373291 0.000940472 7 1 -0.000010750 0.000085479 0.000210356 8 1 -0.000018292 -0.000004237 0.000004213 9 1 -0.000018292 -0.000004237 -0.000004213 10 1 0.000010544 0.000065072 -0.000036380 11 1 -0.000010750 0.000085479 -0.000210356 12 1 0.000010544 0.000065072 0.000036380 13 1 0.000000829 -0.000080029 0.000201968 14 1 0.000020311 -0.000046604 -0.000171930 15 1 0.000020311 -0.000046604 0.000171930 16 1 0.000000829 -0.000080029 -0.000201968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940472 RMS 0.000271652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000262619 RMS 0.000066372 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -6.15D-06 DEPred=-4.49D-06 R= 1.37D+00 SS= 1.41D+00 RLast= 3.62D-02 DXNew= 8.4853D-01 1.0867D-01 Trust test= 1.37D+00 RLast= 3.62D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.01308 0.02325 0.02797 0.03432 Eigenvalues --- 0.03665 0.03730 0.04264 0.04570 0.05069 Eigenvalues --- 0.05091 0.05165 0.05250 0.05406 0.05802 Eigenvalues --- 0.07412 0.07986 0.11281 0.11745 0.12434 Eigenvalues --- 0.13116 0.13320 0.14818 0.15002 0.15383 Eigenvalues --- 0.15442 0.16415 0.17693 0.28805 0.28899 Eigenvalues --- 0.28942 0.29655 0.30238 0.30590 0.31963 Eigenvalues --- 0.32465 0.36434 0.36794 0.38976 0.43138 Eigenvalues --- 0.48842 0.53771 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.26468395D-06. DidBck=F Rises=F RFO-DIIS coefs: -5.59094 13.65597 -8.74996 2.75696 -1.07204 Iteration 1 RMS(Cart)= 0.00100620 RMS(Int)= 0.00001964 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00001957 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001957 ClnCor: largest displacement from symmetrization is 6.88D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63086 -0.00026 0.00235 -0.00081 0.00153 2.63239 R2 4.18062 0.00025 -0.01675 0.00473 -0.01202 4.16860 R3 2.05401 -0.00001 0.00013 -0.00007 0.00002 2.05403 R4 4.66650 0.00011 -0.00863 0.00218 -0.00648 4.66002 R5 5.03112 0.00006 -0.01283 0.00245 -0.01036 5.02076 R6 2.05372 -0.00004 0.00037 -0.00026 0.00013 2.05384 R7 2.63510 0.00020 -0.00092 -0.00023 -0.00115 2.63395 R8 5.39727 0.00010 -0.00223 0.00058 -0.00162 5.39565 R9 2.06199 -0.00002 0.00054 -0.00043 0.00011 2.06210 R10 4.15423 -0.00015 0.00363 0.00130 0.00493 4.15916 R11 2.05414 0.00008 0.00000 -0.00003 -0.00003 2.05411 R12 2.05393 0.00000 0.00021 -0.00023 -0.00001 2.05392 R13 4.65345 -0.00002 0.00147 0.00045 0.00191 4.65537 R14 5.01036 -0.00015 0.00318 -0.00020 0.00299 5.01335 R15 2.63510 0.00020 -0.00092 -0.00023 -0.00115 2.63395 R16 5.01036 -0.00015 0.00318 -0.00020 0.00299 5.01335 R17 4.65345 -0.00002 0.00147 0.00045 0.00191 4.65537 R18 2.05393 0.00000 0.00021 -0.00023 -0.00001 2.05392 R19 2.05414 0.00008 0.00000 -0.00003 -0.00003 2.05411 R20 2.63086 -0.00026 0.00235 -0.00081 0.00153 2.63239 R21 2.06199 -0.00002 0.00054 -0.00043 0.00011 2.06210 R22 5.03112 0.00006 -0.01283 0.00245 -0.01036 5.02076 R23 2.05372 -0.00004 0.00037 -0.00026 0.00013 2.05384 R24 2.05401 -0.00001 0.00013 -0.00007 0.00002 2.05403 R25 4.66650 0.00011 -0.00863 0.00218 -0.00648 4.66002 A1 1.80413 -0.00001 0.00263 -0.00074 0.00189 1.80603 A2 2.08938 0.00009 -0.00177 0.00068 -0.00113 2.08825 A3 2.00560 0.00000 0.00241 -0.00064 0.00179 2.00739 A4 2.01999 0.00001 0.00283 -0.00076 0.00207 2.02206 A5 2.07632 0.00004 -0.00196 0.00071 -0.00133 2.07499 A6 1.95193 -0.00013 0.00210 -0.00121 0.00087 1.95280 A7 1.37237 -0.00010 0.00051 -0.00098 -0.00048 1.37189 A8 1.99836 -0.00005 0.00010 0.00008 0.00013 1.99850 A9 0.72477 -0.00003 0.00188 -0.00041 0.00146 0.72623 A10 1.11980 -0.00004 0.00237 -0.00077 0.00161 1.12141 A11 1.74570 -0.00008 0.00394 -0.00114 0.00277 1.74847 A12 2.13457 -0.00003 -0.00022 0.00007 -0.00016 2.13442 A13 1.33746 0.00001 -0.00263 0.00074 -0.00189 1.33557 A14 2.04478 0.00002 -0.00050 0.00033 -0.00023 2.04455 A15 1.33269 -0.00003 0.00106 0.00012 0.00117 1.33386 A16 2.04439 0.00001 -0.00021 0.00031 0.00005 2.04444 A17 1.74473 0.00000 -0.00122 0.00104 -0.00018 1.74455 A18 1.80890 0.00003 -0.00106 -0.00012 -0.00117 1.80773 A19 2.08724 0.00004 -0.00017 0.00041 0.00023 2.08747 A20 2.07402 -0.00002 -0.00024 0.00042 0.00016 2.07418 A21 2.01041 0.00003 -0.00129 -0.00001 -0.00130 2.00911 A22 2.02539 0.00006 -0.00136 -0.00006 -0.00141 2.02398 A23 1.99631 -0.00005 0.00163 -0.00018 0.00145 1.99776 A24 1.95396 -0.00005 0.00049 -0.00092 -0.00043 1.95353 A25 1.37273 -0.00007 0.00020 -0.00091 -0.00072 1.37201 A26 1.12414 0.00006 -0.00093 -0.00023 -0.00117 1.12297 A27 1.75150 0.00006 -0.00053 -0.00041 -0.00095 1.75055 A28 0.72714 0.00002 0.00004 -0.00010 -0.00006 0.72708 A29 1.80890 0.00003 -0.00106 -0.00012 -0.00117 1.80773 A30 2.02539 0.00006 -0.00136 -0.00006 -0.00141 2.02398 A31 2.01041 0.00003 -0.00129 -0.00001 -0.00130 2.00911 A32 2.07402 -0.00002 -0.00024 0.00042 0.00016 2.07418 A33 2.08724 0.00004 -0.00017 0.00041 0.00023 2.08747 A34 0.72714 0.00002 0.00004 -0.00010 -0.00006 0.72708 A35 1.75150 0.00006 -0.00053 -0.00041 -0.00095 1.75055 A36 1.37273 -0.00007 0.00020 -0.00091 -0.00072 1.37201 A37 1.12414 0.00006 -0.00093 -0.00023 -0.00117 1.12297 A38 1.95396 -0.00005 0.00049 -0.00092 -0.00043 1.95353 A39 1.99631 -0.00005 0.00163 -0.00018 0.00145 1.99776 A40 1.33269 -0.00003 0.00106 0.00012 0.00117 1.33386 A41 1.33746 0.00001 -0.00263 0.00074 -0.00189 1.33557 A42 1.74473 0.00000 -0.00122 0.00104 -0.00018 1.74455 A43 2.13457 -0.00003 -0.00022 0.00007 -0.00016 2.13442 A44 2.04439 0.00001 -0.00021 0.00031 0.00005 2.04444 A45 2.04478 0.00002 -0.00050 0.00033 -0.00023 2.04455 A46 1.80413 -0.00001 0.00263 -0.00074 0.00189 1.80603 A47 2.01999 0.00001 0.00283 -0.00076 0.00207 2.02206 A48 2.07632 0.00004 -0.00196 0.00071 -0.00133 2.07499 A49 2.08938 0.00009 -0.00177 0.00068 -0.00113 2.08825 A50 2.00560 0.00000 0.00241 -0.00064 0.00179 2.00739 A51 1.74570 -0.00008 0.00394 -0.00114 0.00277 1.74847 A52 1.37237 -0.00010 0.00051 -0.00098 -0.00048 1.37189 A53 0.72477 -0.00003 0.00188 -0.00041 0.00146 0.72623 A54 1.99836 -0.00005 0.00010 0.00008 0.00013 1.99850 A55 1.11980 -0.00004 0.00237 -0.00077 0.00161 1.12141 A56 1.95193 -0.00013 0.00210 -0.00121 0.00087 1.95280 D1 1.11845 -0.00002 -0.00065 0.00072 0.00008 1.11853 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.64888 0.00000 0.00259 -0.00148 0.00110 -1.64778 D4 3.08422 -0.00010 0.00221 -0.00086 0.00136 3.08558 D5 1.96577 -0.00009 0.00286 -0.00158 0.00128 1.96705 D6 0.31689 -0.00009 0.00545 -0.00306 0.00238 0.31927 D7 0.68440 0.00001 -0.00233 0.00122 -0.00109 0.68331 D8 -0.43405 0.00003 -0.00168 0.00050 -0.00118 -0.43523 D9 -2.08292 0.00003 0.00091 -0.00098 -0.00008 -2.08300 D10 1.49029 -0.00002 0.00079 0.00048 0.00133 1.49161 D11 0.37184 -0.00001 0.00144 -0.00024 0.00124 0.37308 D12 -1.27704 -0.00001 0.00403 -0.00172 0.00234 -1.27470 D13 -0.58986 0.00004 -0.00556 0.00219 -0.00336 -0.59322 D14 -1.70831 0.00006 -0.00491 0.00147 -0.00344 -1.71175 D15 2.92600 0.00006 -0.00232 -0.00001 -0.00234 2.92366 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.12081 0.00000 0.00247 -0.00103 0.00144 -1.11937 D18 -3.09145 0.00000 0.00343 -0.00012 0.00330 -3.08816 D19 0.59639 0.00008 0.00053 -0.00136 -0.00082 0.59557 D20 -0.68437 0.00001 0.00230 -0.00121 0.00107 -0.68330 D21 -1.49499 -0.00003 0.00280 -0.00109 0.00169 -1.49330 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.97064 0.00001 0.00096 0.00091 0.00186 -1.96878 D24 1.71720 0.00008 -0.00194 -0.00033 -0.00226 1.71494 D25 0.43644 0.00001 -0.00018 -0.00018 -0.00037 0.43608 D26 -0.37418 -0.00003 0.00032 -0.00006 0.00025 -0.37393 D27 1.64659 -0.00002 -0.00082 0.00118 0.00036 1.64696 D28 -0.32405 -0.00001 0.00013 0.00209 0.00222 -0.32183 D29 -2.91939 0.00007 -0.00276 0.00085 -0.00190 -2.92129 D30 2.08303 -0.00001 -0.00100 0.00100 0.00000 2.08303 D31 1.27241 -0.00005 -0.00050 0.00112 0.00062 1.27303 D32 2.24324 -0.00002 0.00052 -0.00035 0.00018 2.24342 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02036 -0.00002 0.00058 -0.00022 0.00035 -2.02001 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.24324 0.00002 -0.00052 0.00035 -0.00018 -2.24342 D37 2.01958 0.00001 0.00006 0.00013 0.00018 2.01976 D38 -2.01958 -0.00001 -0.00006 -0.00013 -0.00018 -2.01976 D39 2.02036 0.00002 -0.00058 0.00022 -0.00035 2.02001 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.12081 0.00000 -0.00247 0.00103 -0.00144 1.11937 D44 -1.64659 0.00002 0.00082 -0.00118 -0.00036 -1.64696 D45 0.37418 0.00003 -0.00032 0.00006 -0.00025 0.37393 D46 1.49499 0.00003 -0.00280 0.00109 -0.00169 1.49330 D47 -1.27241 0.00005 0.00050 -0.00112 -0.00062 -1.27303 D48 -0.43644 -0.00001 0.00018 0.00018 0.00037 -0.43608 D49 0.68437 -0.00001 -0.00230 0.00121 -0.00107 0.68330 D50 -2.08303 0.00001 0.00100 -0.00100 0.00000 -2.08303 D51 -1.71720 -0.00008 0.00194 0.00033 0.00226 -1.71494 D52 -0.59639 -0.00008 -0.00053 0.00136 0.00082 -0.59557 D53 2.91939 -0.00007 0.00276 -0.00085 0.00190 2.92129 D54 1.97064 -0.00001 -0.00096 -0.00091 -0.00186 1.96878 D55 3.09145 0.00000 -0.00343 0.00012 -0.00330 3.08816 D56 0.32405 0.00001 -0.00013 -0.00209 -0.00222 0.32183 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.37184 0.00001 -0.00144 0.00024 -0.00124 -0.37308 D59 1.70831 -0.00006 0.00491 -0.00147 0.00344 1.71175 D60 -1.96577 0.00009 -0.00286 0.00158 -0.00128 -1.96705 D61 0.43405 -0.00003 0.00168 -0.00050 0.00118 0.43523 D62 -1.11845 0.00002 0.00065 -0.00072 -0.00008 -1.11853 D63 -1.49029 0.00002 -0.00079 -0.00048 -0.00133 -1.49161 D64 0.58986 -0.00004 0.00556 -0.00219 0.00336 0.59322 D65 -3.08422 0.00010 -0.00221 0.00086 -0.00136 -3.08558 D66 -0.68440 -0.00001 0.00233 -0.00122 0.00109 -0.68331 D67 1.64888 0.00000 -0.00259 0.00148 -0.00110 1.64778 D68 1.27704 0.00001 -0.00403 0.00172 -0.00234 1.27470 D69 -2.92600 -0.00006 0.00232 0.00001 0.00234 -2.92366 D70 -0.31689 0.00009 -0.00545 0.00306 -0.00238 -0.31927 D71 2.08292 -0.00003 -0.00091 0.00098 0.00008 2.08300 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.006010 0.001800 NO RMS Displacement 0.001006 0.001200 YES Predicted change in Energy=-3.312975D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176379 1.220420 -1.102963 2 6 0 0.411746 0.000109 -1.427627 3 6 0 -0.176450 -1.220440 -1.100467 4 6 0 -0.176450 -1.220440 1.100467 5 6 0 0.411746 0.000109 1.427627 6 6 0 -0.176379 1.220420 1.102963 7 1 0 0.344757 2.146335 -1.332209 8 1 0 1.486530 -0.000008 -1.616278 9 1 0 1.486530 -0.000008 1.616278 10 1 0 -1.260326 1.299405 1.110599 11 1 0 0.344757 2.146335 1.332209 12 1 0 -1.260326 1.299405 -1.110599 13 1 0 0.344480 -2.146326 -1.330483 14 1 0 -1.260418 -1.299453 -1.110342 15 1 0 -1.260418 -1.299453 1.110342 16 1 0 0.344480 -2.146326 1.330483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393002 0.000000 3 C 2.440861 1.393825 0.000000 4 C 3.288297 2.868270 2.200933 0.000000 5 C 2.870355 2.855254 2.868270 1.393825 0.000000 6 C 2.205926 2.870355 3.288297 2.440861 1.393002 7 H 1.086948 2.149390 3.414752 4.186256 3.496779 8 H 2.125607 1.091215 2.126269 3.411108 3.228083 9 H 3.413061 3.228083 3.411108 2.126269 1.091215 10 H 2.465976 3.305539 3.523240 2.743084 2.141145 11 H 2.656871 3.496779 4.186256 3.414752 2.149390 12 H 1.086847 2.141145 2.743084 3.523240 3.305539 13 H 3.414386 2.149685 1.086987 2.652951 3.495551 14 H 2.743165 2.141417 1.086889 2.463514 3.305493 15 H 3.524715 3.305493 2.463514 1.086889 2.141417 16 H 4.186637 3.495551 2.652951 1.086987 2.149685 6 7 8 9 10 6 C 0.000000 7 H 2.656871 0.000000 8 H 3.413061 2.447678 0.000000 9 H 2.125607 3.821519 3.232557 0.000000 10 H 1.086847 3.043171 4.082837 3.080488 0.000000 11 H 1.086948 2.664417 3.821519 2.447678 1.828303 12 H 2.465976 1.828303 3.080488 4.082837 2.221199 13 H 4.186637 4.292661 2.447986 3.820256 4.517449 14 H 3.524715 3.807790 3.080626 4.082737 3.418573 15 H 2.743165 4.518417 4.082737 3.080626 2.598858 16 H 3.414386 5.051422 3.820256 2.447986 3.807469 11 12 13 14 15 11 H 0.000000 12 H 3.043171 0.000000 13 H 5.051422 3.807469 0.000000 14 H 4.518417 2.598858 1.827938 0.000000 15 H 3.807790 3.418573 3.041466 2.220683 0.000000 16 H 4.292661 4.517449 2.660966 3.041466 1.827938 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176785 -1.220393 1.102963 2 6 0 0.411375 -0.000100 1.427627 3 6 0 -0.176785 1.220466 1.100467 4 6 0 -0.176785 1.220466 -1.100467 5 6 0 0.411375 -0.000100 -1.427627 6 6 0 -0.176785 -1.220393 -1.102963 7 1 0 0.344324 -2.146324 1.332209 8 1 0 1.486160 -0.000014 1.616278 9 1 0 1.486160 -0.000014 -1.616278 10 1 0 -1.260734 -1.299348 -1.110599 11 1 0 0.344324 -2.146324 -1.332209 12 1 0 -1.260734 -1.299348 1.110599 13 1 0 0.344172 2.146337 1.330483 14 1 0 -1.260751 1.299511 1.110342 15 1 0 -1.260751 1.299511 -1.110342 16 1 0 0.344172 2.146337 -1.330483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423161 3.5728072 2.2823428 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.2067207307 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758173. SCF Done: E(RB3LYP) = -234.543089193 A.U. after 9 cycles Convg = 0.2439D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000061863 -0.000383884 -0.000476599 2 6 0.000040724 0.000121642 -0.000196086 3 6 0.000009238 0.000247721 0.000096942 4 6 0.000009238 0.000247721 -0.000096942 5 6 0.000040724 0.000121642 0.000196086 6 6 0.000061863 -0.000383884 0.000476599 7 1 -0.000075263 0.000115629 0.000180380 8 1 -0.000050164 -0.000004065 0.000014406 9 1 -0.000050164 -0.000004065 -0.000014406 10 1 0.000043025 0.000134974 0.000045726 11 1 -0.000075263 0.000115629 -0.000180380 12 1 0.000043025 0.000134974 -0.000045726 13 1 -0.000076439 -0.000105181 0.000178564 14 1 0.000047017 -0.000126835 -0.000121689 15 1 0.000047017 -0.000126835 0.000121689 16 1 -0.000076439 -0.000105181 -0.000178564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476599 RMS 0.000166140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000148503 RMS 0.000048952 Search for a local minimum. Step number 9 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 4 5 6 7 8 9 DE= 9.80D-06 DEPred=-3.31D-05 R=-2.96D-01 Trust test=-2.96D-01 RLast= 2.76D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.01438 0.00146 0.01523 0.02326 0.02797 Eigenvalues --- 0.03288 0.03664 0.03731 0.04263 0.04373 Eigenvalues --- 0.05071 0.05110 0.05165 0.05307 0.05362 Eigenvalues --- 0.05799 0.07413 0.10488 0.11750 0.12436 Eigenvalues --- 0.13010 0.13306 0.14820 0.15000 0.15095 Eigenvalues --- 0.15383 0.16329 0.16417 0.28564 0.28742 Eigenvalues --- 0.28937 0.29593 0.30028 0.30582 0.31961 Eigenvalues --- 0.32458 0.36434 0.36761 0.38974 0.43137 Eigenvalues --- 0.43223 0.54812 Use linear search instead of GDIIS. RFO step: Lambda=-1.43819336D-02 EMin=-1.43772218D-02 Mixed 1 eigenvectors in step. Raw Step.Grad= 1.56D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.58D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.02007059 RMS(Int)= 0.00114339 Iteration 2 RMS(Cart)= 0.00085350 RMS(Int)= 0.00070952 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00070952 ClnCor: largest displacement from symmetrization is 1.13D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63239 -0.00013 0.00000 -0.04068 -0.04088 2.59151 R2 4.16860 0.00015 0.00000 0.21065 0.20963 4.37823 R3 2.05403 0.00001 0.00000 -0.00303 -0.00308 2.05096 R4 4.66002 0.00007 0.00000 0.10731 0.10728 4.76730 R5 5.02076 0.00001 0.00000 0.13614 0.13620 5.15696 R6 2.05384 -0.00004 0.00000 -0.00332 -0.00338 2.05046 R7 2.63395 0.00002 0.00000 0.03832 0.03833 2.67228 R8 5.39565 0.00011 0.00000 0.00220 0.00324 5.39889 R9 2.06210 -0.00005 0.00000 -0.00068 -0.00068 2.06142 R10 4.15916 0.00001 0.00000 -0.19425 -0.19441 3.96475 R11 2.05411 0.00004 0.00000 0.00404 0.00327 2.05738 R12 2.05392 -0.00003 0.00000 0.00263 0.00302 2.05694 R13 4.65537 0.00003 0.00000 -0.07867 -0.07903 4.57634 R14 5.01335 -0.00007 0.00000 -0.16972 -0.16915 4.84420 R15 2.63395 0.00002 0.00000 0.03832 0.03833 2.67228 R16 5.01335 -0.00007 0.00000 -0.16972 -0.16915 4.84420 R17 4.65537 0.00003 0.00000 -0.07867 -0.07903 4.57634 R18 2.05392 -0.00003 0.00000 0.00263 0.00302 2.05694 R19 2.05411 0.00004 0.00000 0.00404 0.00327 2.05738 R20 2.63239 -0.00013 0.00000 -0.04068 -0.04088 2.59151 R21 2.06210 -0.00005 0.00000 -0.00068 -0.00068 2.06142 R22 5.02076 0.00001 0.00000 0.13614 0.13620 5.15696 R23 2.05384 -0.00004 0.00000 -0.00332 -0.00338 2.05046 R24 2.05403 0.00001 0.00000 -0.00303 -0.00308 2.05096 R25 4.66002 0.00007 0.00000 0.10731 0.10728 4.76730 A1 1.80603 0.00001 0.00000 -0.03701 -0.03701 1.76902 A2 2.08825 0.00010 0.00000 0.02566 0.02361 2.11185 A3 2.00739 0.00002 0.00000 -0.03485 -0.03508 1.97231 A4 2.02206 0.00004 0.00000 -0.03950 -0.03964 1.98242 A5 2.07499 0.00006 0.00000 0.02426 0.02210 2.09709 A6 1.95280 -0.00014 0.00000 -0.03583 -0.03559 1.91721 A7 1.37189 -0.00009 0.00000 -0.02373 -0.02289 1.34900 A8 1.99850 -0.00012 0.00000 0.00837 0.00529 2.00379 A9 0.72623 -0.00004 0.00000 -0.01884 -0.01914 0.70709 A10 1.12141 -0.00001 0.00000 -0.03175 -0.03092 1.09050 A11 1.74847 -0.00007 0.00000 -0.04638 -0.04610 1.70237 A12 2.13442 -0.00004 0.00000 -0.00238 -0.00188 2.13254 A13 1.33557 -0.00001 0.00000 0.03701 0.03701 1.37258 A14 2.04455 0.00002 0.00000 0.00404 0.00400 2.04855 A15 1.33386 -0.00002 0.00000 -0.03485 -0.03473 1.29913 A16 2.04444 0.00001 0.00000 -0.00274 -0.00316 2.04128 A17 1.74455 0.00000 0.00000 -0.00629 -0.00632 1.73823 A18 1.80773 0.00002 0.00000 0.03485 0.03473 1.84246 A19 2.08747 0.00008 0.00000 -0.01010 -0.01109 2.07638 A20 2.07418 0.00004 0.00000 -0.01471 -0.01655 2.05763 A21 2.00911 0.00003 0.00000 0.03663 0.03679 2.04590 A22 2.02398 0.00005 0.00000 0.04143 0.04111 2.06509 A23 1.99776 -0.00012 0.00000 -0.02218 -0.02386 1.97390 A24 1.95353 -0.00011 0.00000 0.00167 0.00138 1.95490 A25 1.37201 -0.00008 0.00000 -0.01177 -0.01175 1.36026 A26 1.12297 0.00003 0.00000 0.04278 0.04348 1.16645 A27 1.75055 -0.00002 0.00000 0.05024 0.04981 1.80036 A28 0.72708 -0.00002 0.00000 0.01717 0.01681 0.74389 A29 1.80773 0.00002 0.00000 0.03485 0.03473 1.84246 A30 2.02398 0.00005 0.00000 0.04143 0.04111 2.06509 A31 2.00911 0.00003 0.00000 0.03663 0.03679 2.04590 A32 2.07418 0.00004 0.00000 -0.01471 -0.01655 2.05763 A33 2.08747 0.00008 0.00000 -0.01010 -0.01109 2.07638 A34 0.72708 -0.00002 0.00000 0.01717 0.01681 0.74389 A35 1.75055 -0.00002 0.00000 0.05024 0.04981 1.80036 A36 1.37201 -0.00008 0.00000 -0.01177 -0.01175 1.36026 A37 1.12297 0.00003 0.00000 0.04278 0.04348 1.16645 A38 1.95353 -0.00011 0.00000 0.00167 0.00138 1.95490 A39 1.99776 -0.00012 0.00000 -0.02218 -0.02386 1.97390 A40 1.33386 -0.00002 0.00000 -0.03485 -0.03473 1.29913 A41 1.33557 -0.00001 0.00000 0.03701 0.03701 1.37258 A42 1.74455 0.00000 0.00000 -0.00629 -0.00632 1.73823 A43 2.13442 -0.00004 0.00000 -0.00238 -0.00188 2.13254 A44 2.04444 0.00001 0.00000 -0.00274 -0.00316 2.04128 A45 2.04455 0.00002 0.00000 0.00404 0.00400 2.04855 A46 1.80603 0.00001 0.00000 -0.03701 -0.03701 1.76902 A47 2.02206 0.00004 0.00000 -0.03950 -0.03964 1.98242 A48 2.07499 0.00006 0.00000 0.02426 0.02210 2.09709 A49 2.08825 0.00010 0.00000 0.02566 0.02361 2.11185 A50 2.00739 0.00002 0.00000 -0.03485 -0.03508 1.97231 A51 1.74847 -0.00007 0.00000 -0.04638 -0.04610 1.70237 A52 1.37189 -0.00009 0.00000 -0.02373 -0.02289 1.34900 A53 0.72623 -0.00004 0.00000 -0.01884 -0.01914 0.70709 A54 1.99850 -0.00012 0.00000 0.00837 0.00529 2.00379 A55 1.12141 -0.00001 0.00000 -0.03175 -0.03092 1.09050 A56 1.95280 -0.00014 0.00000 -0.03583 -0.03559 1.91721 D1 1.11853 -0.00001 0.00000 -0.01414 -0.01428 1.10425 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.64778 0.00001 0.00000 -0.01036 -0.01055 -1.65833 D4 3.08558 -0.00006 0.00000 -0.06939 -0.07003 3.01555 D5 1.96705 -0.00005 0.00000 -0.05525 -0.05574 1.91131 D6 0.31927 -0.00004 0.00000 -0.06562 -0.06630 0.25298 D7 0.68331 0.00002 0.00000 0.00676 0.00623 0.68954 D8 -0.43523 0.00003 0.00000 0.02089 0.02052 -0.41471 D9 -2.08300 0.00003 0.00000 0.01053 0.00996 -2.07304 D10 1.49161 -0.00001 0.00000 -0.02949 -0.02914 1.46247 D11 0.37308 -0.00001 0.00000 -0.01535 -0.01485 0.35823 D12 -1.27470 0.00000 0.00000 -0.02571 -0.02541 -1.30010 D13 -0.59322 0.00000 0.00000 0.05182 0.05237 -0.54086 D14 -1.71175 0.00000 0.00000 0.06595 0.06665 -1.64510 D15 2.92366 0.00001 0.00000 0.05559 0.05610 2.97975 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.11937 0.00000 0.00000 -0.02149 -0.02144 -1.14082 D18 -3.08816 0.00002 0.00000 -0.04589 -0.04568 -3.13384 D19 0.59557 0.00005 0.00000 0.05546 0.05513 0.65069 D20 -0.68330 -0.00001 0.00000 -0.00644 -0.00649 -0.68979 D21 -1.49330 -0.00001 0.00000 -0.04169 -0.04275 -1.53606 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.96878 0.00002 0.00000 -0.02441 -0.02424 -1.99302 D24 1.71494 0.00005 0.00000 0.07694 0.07657 1.79151 D25 0.43608 -0.00001 0.00000 0.01504 0.01495 0.45103 D26 -0.37393 -0.00001 0.00000 -0.02020 -0.02131 -0.39524 D27 1.64696 -0.00001 0.00000 -0.02389 -0.02371 1.62324 D28 -0.32183 0.00001 0.00000 -0.04830 -0.04795 -0.36978 D29 -2.92129 0.00004 0.00000 0.05305 0.05285 -2.86843 D30 2.08303 -0.00003 0.00000 -0.00885 -0.00876 2.07427 D31 1.27303 -0.00002 0.00000 -0.04409 -0.04503 1.22800 D32 2.24342 -0.00003 0.00000 -0.00383 -0.00397 2.23945 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02001 -0.00002 0.00000 -0.00824 -0.00825 -2.02825 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.24342 0.00003 0.00000 0.00383 0.00397 -2.23945 D37 2.01976 0.00001 0.00000 -0.00441 -0.00428 2.01548 D38 -2.01976 -0.00001 0.00000 0.00441 0.00428 -2.01548 D39 2.02001 0.00002 0.00000 0.00824 0.00825 2.02825 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.11937 0.00000 0.00000 0.02149 0.02144 1.14082 D44 -1.64696 0.00001 0.00000 0.02389 0.02371 -1.62324 D45 0.37393 0.00001 0.00000 0.02020 0.02131 0.39524 D46 1.49330 0.00001 0.00000 0.04169 0.04275 1.53606 D47 -1.27303 0.00002 0.00000 0.04409 0.04503 -1.22800 D48 -0.43608 0.00001 0.00000 -0.01504 -0.01495 -0.45103 D49 0.68330 0.00001 0.00000 0.00644 0.00649 0.68979 D50 -2.08303 0.00003 0.00000 0.00885 0.00876 -2.07427 D51 -1.71494 -0.00005 0.00000 -0.07694 -0.07657 -1.79151 D52 -0.59557 -0.00005 0.00000 -0.05546 -0.05513 -0.65069 D53 2.92129 -0.00004 0.00000 -0.05305 -0.05285 2.86843 D54 1.96878 -0.00002 0.00000 0.02441 0.02424 1.99302 D55 3.08816 -0.00002 0.00000 0.04589 0.04568 3.13384 D56 0.32183 -0.00001 0.00000 0.04830 0.04795 0.36978 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.37308 0.00001 0.00000 0.01535 0.01485 -0.35823 D59 1.71175 0.00000 0.00000 -0.06595 -0.06665 1.64510 D60 -1.96705 0.00005 0.00000 0.05525 0.05574 -1.91131 D61 0.43523 -0.00003 0.00000 -0.02089 -0.02052 0.41471 D62 -1.11853 0.00001 0.00000 0.01414 0.01428 -1.10425 D63 -1.49161 0.00001 0.00000 0.02949 0.02914 -1.46247 D64 0.59322 0.00000 0.00000 -0.05182 -0.05237 0.54086 D65 -3.08558 0.00006 0.00000 0.06939 0.07003 -3.01555 D66 -0.68331 -0.00002 0.00000 -0.00676 -0.00623 -0.68954 D67 1.64778 -0.00001 0.00000 0.01036 0.01055 1.65833 D68 1.27470 0.00000 0.00000 0.02571 0.02541 1.30010 D69 -2.92366 -0.00001 0.00000 -0.05559 -0.05610 -2.97975 D70 -0.31927 0.00004 0.00000 0.06562 0.06630 -0.25298 D71 2.08300 -0.00003 0.00000 -0.01053 -0.00996 2.07304 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.104815 0.001800 NO RMS Displacement 0.020185 0.001200 NO Predicted change in Energy=-2.739036D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176201 1.216202 -1.158429 2 6 0 0.412986 0.007658 -1.428484 3 6 0 -0.177739 -1.219842 -1.049027 4 6 0 -0.177739 -1.219842 1.049027 5 6 0 0.412986 0.007658 1.428484 6 6 0 -0.176201 1.216202 1.158429 7 1 0 0.345033 2.148078 -1.352956 8 1 0 1.488578 0.003522 -1.610281 9 1 0 1.488578 0.003522 1.610281 10 1 0 -1.257402 1.298864 1.119382 11 1 0 0.345033 2.148078 1.352956 12 1 0 -1.257402 1.298864 -1.119382 13 1 0 0.339492 -2.148698 -1.283553 14 1 0 -1.260806 -1.305743 -1.115271 15 1 0 -1.260806 -1.305743 1.115271 16 1 0 0.339492 -2.148698 1.283553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371368 0.000000 3 C 2.438500 1.414107 0.000000 4 C 3.287427 2.827326 2.098054 0.000000 5 C 2.915448 2.856968 2.827326 1.414107 0.000000 6 C 2.316858 2.915448 3.287427 2.438500 1.371368 7 H 1.085320 2.142830 3.421776 4.169616 3.510331 8 H 2.108614 1.090855 2.142017 3.368256 3.223508 9 H 3.450773 3.223508 3.368256 2.142017 1.090855 10 H 2.522747 3.308933 3.494503 2.741260 2.133765 11 H 2.728943 3.510331 4.169616 3.421776 2.142830 12 H 1.085059 2.133765 2.741260 3.494503 3.308933 13 H 3.406486 2.162470 1.088717 2.563441 3.465605 14 H 2.745621 2.150512 1.088485 2.421693 3.316216 15 H 3.564588 3.316216 2.421693 1.088485 2.150512 16 H 4.189483 3.465605 2.563441 1.088717 2.162470 6 7 8 9 10 6 C 0.000000 7 H 2.728943 0.000000 8 H 3.450773 2.443978 0.000000 9 H 2.108614 3.832438 3.220561 0.000000 10 H 1.085059 3.066174 4.082815 3.075597 0.000000 11 H 1.085320 2.705912 3.832438 2.443978 1.828530 12 H 2.522747 1.828530 3.075597 4.082815 2.238765 13 H 4.189483 4.297340 2.461544 3.785066 4.495537 14 H 3.564588 3.816293 3.085177 4.086798 3.431861 15 H 2.745621 4.538694 4.086798 3.085177 2.604613 16 H 3.406486 5.041180 3.785066 2.461544 3.802987 11 12 13 14 15 11 H 0.000000 12 H 3.066174 0.000000 13 H 5.041180 3.802987 0.000000 14 H 4.538694 2.604613 1.816548 0.000000 15 H 3.816293 3.431861 3.004311 2.230542 0.000000 16 H 4.297340 4.495537 2.567106 3.004311 1.816548 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177367 -1.215215 1.158429 2 6 0 0.412583 -0.007043 1.428484 3 6 0 -0.177367 1.220830 1.049027 4 6 0 -0.177367 1.220830 -1.049027 5 6 0 0.412583 -0.007043 -1.428484 6 6 0 -0.177367 -1.215215 -1.158429 7 1 0 0.343279 -2.147420 1.352956 8 1 0 1.488177 -0.003587 1.610281 9 1 0 1.488177 -0.003587 -1.610281 10 1 0 -1.258620 -1.297195 -1.119382 11 1 0 0.343279 -2.147420 -1.352956 12 1 0 -1.258620 -1.297195 1.119382 13 1 0 0.340451 2.149358 1.283553 14 1 0 -1.260379 1.307414 1.115271 15 1 0 -1.260379 1.307414 -1.115271 16 1 0 0.340451 2.149358 -1.283553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4496547 3.5645074 2.2814260 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.2703982037 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.545641321 A.U. after 13 cycles Convg = 0.1962D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000675513 0.001168575 -0.010362711 2 6 0.001497360 0.000697072 0.000133878 3 6 -0.001369948 -0.003336342 0.013955981 4 6 -0.001369948 -0.003336342 -0.013955981 5 6 0.001497360 0.000697072 -0.000133878 6 6 -0.000675513 0.001168575 0.010362711 7 1 0.000838036 0.000456370 -0.000890892 8 1 0.000168251 -0.000188014 -0.000162510 9 1 0.000168251 -0.000188014 0.000162510 10 1 -0.000942988 -0.000389643 -0.001608406 11 1 0.000838036 0.000456370 0.000890892 12 1 -0.000942988 -0.000389643 0.001608406 13 1 0.000146689 0.001025882 -0.000643890 14 1 0.000338113 0.000566101 -0.001381195 15 1 0.000338113 0.000566101 0.001381195 16 1 0.000146689 0.001025882 0.000643890 ------------------------------------------------------------------- Cartesian Forces: Max 0.013955981 RMS 0.003702388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003545620 RMS 0.000777904 Search for a local minimum. Step number 10 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 6 7 9 8 10 ITU= 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01335 0.00149 0.01524 0.02324 0.02797 Eigenvalues --- 0.03285 0.03659 0.03729 0.04267 0.04308 Eigenvalues --- 0.04962 0.05082 0.05253 0.05262 0.05381 Eigenvalues --- 0.05815 0.07422 0.10475 0.11637 0.12470 Eigenvalues --- 0.12750 0.13575 0.14696 0.15077 0.15083 Eigenvalues --- 0.15422 0.16224 0.16388 0.28161 0.28925 Eigenvalues --- 0.29223 0.29299 0.30343 0.30680 0.31707 Eigenvalues --- 0.32777 0.36434 0.36765 0.38946 0.43128 Eigenvalues --- 0.43187 0.54477 RFO step: Lambda=-1.72915462D-02 EMin=-1.33510533D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.472 Iteration 1 RMS(Cart)= 0.00953486 RMS(Int)= 0.00028453 Iteration 2 RMS(Cart)= 0.00018944 RMS(Int)= 0.00018600 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00018600 ClnCor: largest displacement from symmetrization is 2.66D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59151 0.00098 0.00000 -0.01810 -0.01814 2.57338 R2 4.37823 0.00220 0.00000 0.10067 0.10048 4.47870 R3 2.05096 0.00013 0.00000 -0.00132 -0.00139 2.04956 R4 4.76730 0.00086 0.00000 0.04488 0.04483 4.81213 R5 5.15696 0.00192 0.00000 0.07317 0.07324 5.23020 R6 2.05046 0.00049 0.00000 -0.00082 -0.00078 2.04968 R7 2.67228 0.00254 0.00000 0.02222 0.02219 2.69447 R8 5.39889 -0.00016 0.00000 -0.00233 -0.00204 5.39685 R9 2.06142 0.00019 0.00000 -0.00046 -0.00046 2.06096 R10 3.96475 -0.00355 0.00000 -0.10193 -0.10205 3.86270 R11 2.05738 0.00014 0.00000 0.00186 0.00174 2.05912 R12 2.05694 0.00025 0.00000 0.00169 0.00181 2.05875 R13 4.57634 -0.00128 0.00000 -0.04209 -0.04219 4.53414 R14 4.84420 -0.00179 0.00000 -0.07409 -0.07399 4.77021 R15 2.67228 0.00254 0.00000 0.02222 0.02219 2.69447 R16 4.84420 -0.00179 0.00000 -0.07409 -0.07399 4.77021 R17 4.57634 -0.00128 0.00000 -0.04209 -0.04219 4.53414 R18 2.05694 0.00025 0.00000 0.00169 0.00181 2.05875 R19 2.05738 0.00014 0.00000 0.00186 0.00174 2.05912 R20 2.59151 0.00098 0.00000 -0.01810 -0.01814 2.57338 R21 2.06142 0.00019 0.00000 -0.00046 -0.00046 2.06096 R22 5.15696 0.00192 0.00000 0.07317 0.07324 5.23020 R23 2.05046 0.00049 0.00000 -0.00082 -0.00078 2.04968 R24 2.05096 0.00013 0.00000 -0.00132 -0.00139 2.04956 R25 4.76730 0.00086 0.00000 0.04488 0.04483 4.81213 A1 1.76902 -0.00054 0.00000 -0.01887 -0.01887 1.75015 A2 2.11185 -0.00003 0.00000 0.00912 0.00867 2.12052 A3 1.97231 -0.00049 0.00000 -0.01811 -0.01812 1.95419 A4 1.98242 -0.00065 0.00000 -0.02062 -0.02067 1.96175 A5 2.09709 0.00017 0.00000 0.00929 0.00874 2.10582 A6 1.91721 0.00003 0.00000 -0.01234 -0.01232 1.90489 A7 1.34900 0.00003 0.00000 -0.00548 -0.00536 1.34364 A8 2.00379 0.00040 0.00000 0.00299 0.00232 2.00611 A9 0.70709 -0.00002 0.00000 -0.00908 -0.00915 0.69793 A10 1.09050 -0.00072 0.00000 -0.01920 -0.01898 1.07151 A11 1.70237 -0.00061 0.00000 -0.02556 -0.02553 1.67684 A12 2.13254 0.00016 0.00000 0.00034 0.00046 2.13299 A13 1.37258 0.00054 0.00000 0.01887 0.01887 1.39144 A14 2.04855 0.00008 0.00000 0.00276 0.00272 2.05126 A15 1.29913 -0.00039 0.00000 -0.01703 -0.01701 1.28212 A16 2.04128 -0.00019 0.00000 -0.00272 -0.00279 2.03850 A17 1.73823 -0.00001 0.00000 -0.00120 -0.00122 1.73702 A18 1.84246 0.00039 0.00000 0.01703 0.01701 1.85947 A19 2.07638 -0.00099 0.00000 -0.01099 -0.01137 2.06501 A20 2.05763 -0.00074 0.00000 -0.01202 -0.01257 2.04506 A21 2.04590 0.00027 0.00000 0.01717 0.01717 2.06308 A22 2.06509 0.00022 0.00000 0.01881 0.01873 2.08382 A23 1.97390 0.00045 0.00000 -0.01032 -0.01102 1.96289 A24 1.95490 0.00117 0.00000 0.01010 0.01008 1.96499 A25 1.36026 0.00071 0.00000 0.00436 0.00447 1.36473 A26 1.16645 0.00082 0.00000 0.02288 0.02312 1.18957 A27 1.80036 0.00130 0.00000 0.02663 0.02660 1.82696 A28 0.74389 0.00045 0.00000 0.00813 0.00801 0.75190 A29 1.84246 0.00039 0.00000 0.01703 0.01701 1.85947 A30 2.06509 0.00022 0.00000 0.01881 0.01873 2.08382 A31 2.04590 0.00027 0.00000 0.01717 0.01717 2.06308 A32 2.05763 -0.00074 0.00000 -0.01202 -0.01257 2.04506 A33 2.07638 -0.00099 0.00000 -0.01099 -0.01137 2.06501 A34 0.74389 0.00045 0.00000 0.00813 0.00801 0.75190 A35 1.80036 0.00130 0.00000 0.02663 0.02660 1.82696 A36 1.36026 0.00071 0.00000 0.00436 0.00447 1.36473 A37 1.16645 0.00082 0.00000 0.02288 0.02312 1.18957 A38 1.95490 0.00117 0.00000 0.01010 0.01008 1.96499 A39 1.97390 0.00045 0.00000 -0.01032 -0.01102 1.96289 A40 1.29913 -0.00039 0.00000 -0.01703 -0.01701 1.28212 A41 1.37258 0.00054 0.00000 0.01887 0.01887 1.39144 A42 1.73823 -0.00001 0.00000 -0.00120 -0.00122 1.73702 A43 2.13254 0.00016 0.00000 0.00034 0.00046 2.13299 A44 2.04128 -0.00019 0.00000 -0.00272 -0.00279 2.03850 A45 2.04855 0.00008 0.00000 0.00276 0.00272 2.05126 A46 1.76902 -0.00054 0.00000 -0.01887 -0.01887 1.75015 A47 1.98242 -0.00065 0.00000 -0.02062 -0.02067 1.96175 A48 2.09709 0.00017 0.00000 0.00929 0.00874 2.10582 A49 2.11185 -0.00003 0.00000 0.00912 0.00867 2.12052 A50 1.97231 -0.00049 0.00000 -0.01811 -0.01812 1.95419 A51 1.70237 -0.00061 0.00000 -0.02556 -0.02553 1.67684 A52 1.34900 0.00003 0.00000 -0.00548 -0.00536 1.34364 A53 0.70709 -0.00002 0.00000 -0.00908 -0.00915 0.69793 A54 2.00379 0.00040 0.00000 0.00299 0.00232 2.00611 A55 1.09050 -0.00072 0.00000 -0.01920 -0.01898 1.07151 A56 1.91721 0.00003 0.00000 -0.01234 -0.01232 1.90489 D1 1.10425 -0.00016 0.00000 -0.00712 -0.00715 1.09710 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.65833 -0.00025 0.00000 -0.00768 -0.00774 -1.66607 D4 3.01555 -0.00068 0.00000 -0.03019 -0.03031 2.98525 D5 1.91131 -0.00052 0.00000 -0.02307 -0.02315 1.88815 D6 0.25298 -0.00076 0.00000 -0.03076 -0.03089 0.22208 D7 0.68954 -0.00009 0.00000 0.00173 0.00166 0.69120 D8 -0.41471 0.00007 0.00000 0.00885 0.00882 -0.40589 D9 -2.07304 -0.00017 0.00000 0.00117 0.00108 -2.07196 D10 1.46247 -0.00031 0.00000 -0.01503 -0.01489 1.44759 D11 0.35823 -0.00015 0.00000 -0.00791 -0.00774 0.35049 D12 -1.30010 -0.00040 0.00000 -0.01560 -0.01547 -1.31558 D13 -0.54086 0.00095 0.00000 0.03059 0.03069 -0.51017 D14 -1.64510 0.00111 0.00000 0.03770 0.03784 -1.60726 D15 2.97975 0.00087 0.00000 0.03002 0.03010 3.00986 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.14082 -0.00030 0.00000 -0.01079 -0.01076 -1.15158 D18 -3.13384 -0.00109 0.00000 -0.03072 -0.03056 3.11879 D19 0.65069 0.00083 0.00000 0.02719 0.02702 0.67772 D20 -0.68979 0.00003 0.00000 -0.00271 -0.00270 -0.69248 D21 -1.53606 -0.00061 0.00000 -0.02058 -0.02076 -1.55682 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.99302 -0.00079 0.00000 -0.01993 -0.01979 -2.01282 D24 1.79151 0.00113 0.00000 0.03798 0.03779 1.82930 D25 0.45103 0.00033 0.00000 0.00809 0.00807 0.45910 D26 -0.39524 -0.00031 0.00000 -0.00979 -0.01000 -0.40524 D27 1.62324 -0.00016 0.00000 -0.00911 -0.00906 1.61418 D28 -0.36978 -0.00095 0.00000 -0.02904 -0.02886 -0.39864 D29 -2.86843 0.00097 0.00000 0.02886 0.02872 -2.83971 D30 2.07427 0.00017 0.00000 -0.00103 -0.00100 2.07327 D31 1.22800 -0.00047 0.00000 -0.01890 -0.01906 1.20894 D32 2.23945 0.00009 0.00000 -0.00119 -0.00123 2.23822 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.02825 -0.00013 0.00000 -0.00468 -0.00469 -2.03295 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.23945 -0.00009 0.00000 0.00119 0.00123 -2.23822 D37 2.01548 -0.00021 0.00000 -0.00348 -0.00346 2.01202 D38 -2.01548 0.00021 0.00000 0.00348 0.00346 -2.01202 D39 2.02825 0.00013 0.00000 0.00468 0.00469 2.03295 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.14082 0.00030 0.00000 0.01079 0.01076 1.15158 D44 -1.62324 0.00016 0.00000 0.00911 0.00906 -1.61418 D45 0.39524 0.00031 0.00000 0.00979 0.01000 0.40524 D46 1.53606 0.00061 0.00000 0.02058 0.02076 1.55682 D47 -1.22800 0.00047 0.00000 0.01890 0.01906 -1.20894 D48 -0.45103 -0.00033 0.00000 -0.00809 -0.00807 -0.45910 D49 0.68979 -0.00003 0.00000 0.00271 0.00270 0.69248 D50 -2.07427 -0.00017 0.00000 0.00103 0.00100 -2.07327 D51 -1.79151 -0.00113 0.00000 -0.03798 -0.03779 -1.82930 D52 -0.65069 -0.00083 0.00000 -0.02719 -0.02702 -0.67772 D53 2.86843 -0.00097 0.00000 -0.02886 -0.02872 2.83971 D54 1.99302 0.00079 0.00000 0.01993 0.01979 2.01282 D55 3.13384 0.00109 0.00000 0.03072 0.03056 -3.11879 D56 0.36978 0.00095 0.00000 0.02904 0.02886 0.39864 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.35823 0.00015 0.00000 0.00791 0.00774 -0.35049 D59 1.64510 -0.00111 0.00000 -0.03770 -0.03784 1.60726 D60 -1.91131 0.00052 0.00000 0.02307 0.02315 -1.88815 D61 0.41471 -0.00007 0.00000 -0.00885 -0.00882 0.40589 D62 -1.10425 0.00016 0.00000 0.00712 0.00715 -1.09710 D63 -1.46247 0.00031 0.00000 0.01503 0.01489 -1.44759 D64 0.54086 -0.00095 0.00000 -0.03059 -0.03069 0.51017 D65 -3.01555 0.00068 0.00000 0.03019 0.03031 -2.98525 D66 -0.68954 0.00009 0.00000 -0.00173 -0.00166 -0.69120 D67 1.65833 0.00025 0.00000 0.00768 0.00774 1.66607 D68 1.30010 0.00040 0.00000 0.01560 0.01547 1.31558 D69 -2.97975 -0.00087 0.00000 -0.03002 -0.03010 -3.00986 D70 -0.25298 0.00076 0.00000 0.03076 0.03089 -0.22208 D71 2.07304 0.00017 0.00000 -0.00117 -0.00108 2.07196 Item Value Threshold Converged? Maximum Force 0.003546 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.051024 0.001800 NO RMS Displacement 0.009538 0.001200 NO Predicted change in Energy=-3.081481D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176161 1.214700 -1.185013 2 6 0 0.413260 0.011376 -1.427945 3 6 0 -0.178685 -1.220647 -1.022026 4 6 0 -0.178685 -1.220647 1.022026 5 6 0 0.413260 0.011376 1.427945 6 6 0 -0.176161 1.214700 1.185013 7 1 0 0.344968 2.148135 -1.367885 8 1 0 1.488816 0.004196 -1.608392 9 1 0 1.488816 0.004196 1.608392 10 1 0 -1.255586 1.298650 1.119829 11 1 0 0.344968 2.148135 1.367885 12 1 0 -1.255586 1.298650 -1.119829 13 1 0 0.337682 -2.148039 -1.268241 14 1 0 -1.260353 -1.308330 -1.117895 15 1 0 -1.260353 -1.308330 1.117895 16 1 0 0.337682 -2.148039 1.268241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361772 0.000000 3 C 2.440796 1.425850 0.000000 4 C 3.286631 2.805465 2.044052 0.000000 5 C 2.936487 2.855890 2.805465 1.425850 0.000000 6 C 2.370027 2.936487 3.286631 2.440796 1.361772 7 H 1.084582 2.138694 3.426736 4.163481 3.519527 8 H 2.101599 1.090612 2.150494 3.346625 3.221213 9 H 3.469955 3.221213 3.346625 2.150494 1.090612 10 H 2.546469 3.306550 3.477660 2.741557 2.130037 11 H 2.767700 3.519527 4.163481 3.426736 2.138694 12 H 1.084645 2.130037 2.741557 3.477660 3.306550 13 H 3.402789 2.166631 1.089639 2.524285 3.455170 14 H 2.746936 2.153772 1.089443 2.399366 3.320226 15 H 3.583928 3.320226 2.399366 1.089443 2.153772 16 H 4.194104 3.455170 2.524285 1.089639 2.166631 6 7 8 9 10 6 C 0.000000 7 H 2.767700 0.000000 8 H 3.469955 2.441866 0.000000 9 H 2.101599 3.842277 3.216784 0.000000 10 H 1.084645 3.077681 4.080508 3.073443 0.000000 11 H 1.084582 2.735769 3.842277 2.441866 1.828915 12 H 2.546469 1.828915 3.073443 4.080508 2.239659 13 H 4.194104 4.297336 2.464331 3.772565 4.485649 14 H 3.583928 3.819254 3.085651 4.088190 3.435662 15 H 2.746936 4.550089 4.088190 3.085651 2.606985 16 H 3.402789 5.040469 3.772565 2.464331 3.800025 11 12 13 14 15 11 H 0.000000 12 H 3.077681 0.000000 13 H 5.040469 3.800025 0.000000 14 H 4.550089 2.606985 1.811472 0.000000 15 H 3.819254 3.435662 2.992068 2.235790 0.000000 16 H 4.297336 4.485649 2.536483 2.992068 1.811472 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177680 -1.213335 1.185013 2 6 0 0.412988 -0.010622 1.427945 3 6 0 -0.177680 1.222014 1.022026 4 6 0 -0.177680 1.222014 -1.022026 5 6 0 0.412988 -0.010622 -1.427945 6 6 0 -0.177680 -1.213335 -1.185013 7 1 0 0.342482 -2.147309 1.367885 8 1 0 1.488551 -0.004556 1.608392 9 1 0 1.488551 -0.004556 -1.608392 10 1 0 -1.257191 -1.296166 -1.119829 11 1 0 0.342482 -2.147309 -1.367885 12 1 0 -1.257191 -1.296166 1.119829 13 1 0 0.339647 2.148870 1.268241 14 1 0 -1.259257 1.310818 1.117895 15 1 0 -1.259257 1.310818 -1.117895 16 1 0 0.339647 2.148870 -1.268241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4508611 3.5614672 2.2805011 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.3073621932 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.548662343 A.U. after 12 cycles Convg = 0.6532D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001472686 0.002042898 -0.013840922 2 6 0.002256186 -0.000201944 0.000571164 3 6 -0.001782241 -0.003813466 0.020265787 4 6 -0.001782241 -0.003813466 -0.020265787 5 6 0.002256186 -0.000201944 -0.000571164 6 6 -0.001472686 0.002042898 0.013840922 7 1 0.001193365 0.000758124 -0.001412424 8 1 0.000297544 -0.000166558 -0.000395318 9 1 0.000297544 -0.000166558 0.000395318 10 1 -0.001128684 -0.000546331 -0.002014645 11 1 0.001193365 0.000758124 0.001412424 12 1 -0.001128684 -0.000546331 0.002014645 13 1 0.000087244 0.001310493 -0.000694483 14 1 0.000549273 0.000616785 -0.001842475 15 1 0.000549273 0.000616785 0.001842475 16 1 0.000087244 0.001310493 0.000694483 ------------------------------------------------------------------- Cartesian Forces: Max 0.020265787 RMS 0.005196046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005265444 RMS 0.001096135 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -3.02D-03 DEPred=-3.08D-03 R= 9.80D-01 SS= 1.41D+00 RLast= 2.98D-01 DXNew= 4.2426D-01 8.9439D-01 Trust test= 9.80D-01 RLast= 2.98D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01169 0.00150 0.01531 0.02321 0.02796 Eigenvalues --- 0.03280 0.03652 0.03720 0.04263 0.04267 Eigenvalues --- 0.04918 0.05074 0.05244 0.05348 0.05451 Eigenvalues --- 0.05840 0.07442 0.10452 0.11554 0.12516 Eigenvalues --- 0.12598 0.13773 0.14592 0.15079 0.15126 Eigenvalues --- 0.15467 0.16277 0.16371 0.27875 0.28833 Eigenvalues --- 0.29040 0.29456 0.30581 0.30730 0.31473 Eigenvalues --- 0.32981 0.36434 0.36763 0.38931 0.43083 Eigenvalues --- 0.43124 0.54407 RFO step: Lambda=-1.91778836D-02 EMin=-1.16877136D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.01598073 RMS(Int)= 0.00082835 Iteration 2 RMS(Cart)= 0.00054922 RMS(Int)= 0.00055626 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00055626 ClnCor: largest displacement from symmetrization is 2.45D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57338 0.00203 0.00000 -0.02362 -0.02368 2.54970 R2 4.47870 0.00285 0.00000 0.14805 0.14765 4.62635 R3 2.04956 0.00033 0.00000 -0.00064 -0.00082 2.04874 R4 4.81213 0.00114 0.00000 0.06304 0.06289 4.87502 R5 5.23020 0.00270 0.00000 0.11218 0.11237 5.34256 R6 2.04968 0.00061 0.00000 -0.00037 -0.00030 2.04939 R7 2.69447 0.00308 0.00000 0.03912 0.03900 2.73347 R8 5.39685 -0.00042 0.00000 -0.01599 -0.01523 5.38162 R9 2.06096 0.00036 0.00000 -0.00041 -0.00041 2.06055 R10 3.86270 -0.00527 0.00000 -0.19102 -0.19137 3.67133 R11 2.05912 0.00031 0.00000 0.00396 0.00364 2.06275 R12 2.05875 0.00045 0.00000 0.00388 0.00432 2.06307 R13 4.53414 -0.00196 0.00000 -0.08103 -0.08140 4.45274 R14 4.77021 -0.00270 0.00000 -0.13257 -0.13228 4.63793 R15 2.69447 0.00308 0.00000 0.03912 0.03900 2.73347 R16 4.77021 -0.00270 0.00000 -0.13257 -0.13228 4.63793 R17 4.53414 -0.00196 0.00000 -0.08103 -0.08140 4.45274 R18 2.05875 0.00045 0.00000 0.00388 0.00432 2.06307 R19 2.05912 0.00031 0.00000 0.00396 0.00364 2.06275 R20 2.57338 0.00203 0.00000 -0.02362 -0.02368 2.54970 R21 2.06096 0.00036 0.00000 -0.00041 -0.00041 2.06055 R22 5.23020 0.00270 0.00000 0.11218 0.11237 5.34256 R23 2.04968 0.00061 0.00000 -0.00037 -0.00030 2.04939 R24 2.04956 0.00033 0.00000 -0.00064 -0.00082 2.04874 R25 4.81213 0.00114 0.00000 0.06304 0.06289 4.87502 A1 1.75015 -0.00079 0.00000 -0.03073 -0.03070 1.71945 A2 2.12052 -0.00005 0.00000 0.01227 0.01121 2.13173 A3 1.95419 -0.00075 0.00000 -0.02954 -0.02949 1.92470 A4 1.96175 -0.00092 0.00000 -0.03342 -0.03350 1.92824 A5 2.10582 0.00012 0.00000 0.01171 0.01036 2.11619 A6 1.90489 0.00011 0.00000 -0.01598 -0.01597 1.88892 A7 1.34364 0.00009 0.00000 -0.00577 -0.00552 1.33813 A8 2.00611 0.00053 0.00000 0.00368 0.00223 2.00834 A9 0.69793 -0.00002 0.00000 -0.01316 -0.01335 0.68458 A10 1.07151 -0.00088 0.00000 -0.02990 -0.02945 1.04206 A11 1.67684 -0.00074 0.00000 -0.03899 -0.03895 1.63789 A12 2.13299 0.00017 0.00000 -0.00084 -0.00052 2.13248 A13 1.39144 0.00079 0.00000 0.03073 0.03070 1.42214 A14 2.05126 0.00009 0.00000 0.00499 0.00488 2.05614 A15 1.28212 -0.00060 0.00000 -0.02957 -0.02951 1.25261 A16 2.03850 -0.00019 0.00000 -0.00379 -0.00398 2.03452 A17 1.73702 0.00001 0.00000 -0.00121 -0.00126 1.73576 A18 1.85947 0.00060 0.00000 0.02957 0.02951 1.88898 A19 2.06501 -0.00138 0.00000 -0.02432 -0.02555 2.03946 A20 2.04506 -0.00106 0.00000 -0.02510 -0.02688 2.01818 A21 2.06308 0.00045 0.00000 0.02953 0.02949 2.09257 A22 2.08382 0.00038 0.00000 0.03171 0.03140 2.11522 A23 1.96289 0.00041 0.00000 -0.01847 -0.02104 1.94185 A24 1.96499 0.00158 0.00000 0.02337 0.02335 1.98833 A25 1.36473 0.00095 0.00000 0.01235 0.01281 1.37754 A26 1.18957 0.00117 0.00000 0.04218 0.04303 1.23260 A27 1.82696 0.00182 0.00000 0.04988 0.04981 1.87677 A28 0.75190 0.00066 0.00000 0.01546 0.01504 0.76693 A29 1.85947 0.00060 0.00000 0.02957 0.02951 1.88898 A30 2.08382 0.00038 0.00000 0.03171 0.03140 2.11522 A31 2.06308 0.00045 0.00000 0.02953 0.02949 2.09257 A32 2.04506 -0.00106 0.00000 -0.02510 -0.02688 2.01818 A33 2.06501 -0.00138 0.00000 -0.02432 -0.02555 2.03946 A34 0.75190 0.00066 0.00000 0.01546 0.01504 0.76693 A35 1.82696 0.00182 0.00000 0.04988 0.04981 1.87677 A36 1.36473 0.00095 0.00000 0.01235 0.01281 1.37754 A37 1.18957 0.00117 0.00000 0.04218 0.04303 1.23260 A38 1.96499 0.00158 0.00000 0.02337 0.02335 1.98833 A39 1.96289 0.00041 0.00000 -0.01847 -0.02104 1.94185 A40 1.28212 -0.00060 0.00000 -0.02957 -0.02951 1.25261 A41 1.39144 0.00079 0.00000 0.03073 0.03070 1.42214 A42 1.73702 0.00001 0.00000 -0.00121 -0.00126 1.73576 A43 2.13299 0.00017 0.00000 -0.00084 -0.00052 2.13248 A44 2.03850 -0.00019 0.00000 -0.00379 -0.00398 2.03452 A45 2.05126 0.00009 0.00000 0.00499 0.00488 2.05614 A46 1.75015 -0.00079 0.00000 -0.03073 -0.03070 1.71945 A47 1.96175 -0.00092 0.00000 -0.03342 -0.03350 1.92824 A48 2.10582 0.00012 0.00000 0.01171 0.01036 2.11619 A49 2.12052 -0.00005 0.00000 0.01227 0.01121 2.13173 A50 1.95419 -0.00075 0.00000 -0.02954 -0.02949 1.92470 A51 1.67684 -0.00074 0.00000 -0.03899 -0.03895 1.63789 A52 1.34364 0.00009 0.00000 -0.00577 -0.00552 1.33813 A53 0.69793 -0.00002 0.00000 -0.01316 -0.01335 0.68458 A54 2.00611 0.00053 0.00000 0.00368 0.00223 2.00834 A55 1.07151 -0.00088 0.00000 -0.02990 -0.02945 1.04206 A56 1.90489 0.00011 0.00000 -0.01598 -0.01597 1.88892 D1 1.09710 -0.00023 0.00000 -0.01321 -0.01333 1.08377 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.66607 -0.00040 0.00000 -0.01352 -0.01368 -1.67975 D4 2.98525 -0.00088 0.00000 -0.04722 -0.04746 2.93779 D5 1.88815 -0.00065 0.00000 -0.03401 -0.03413 1.85402 D6 0.22208 -0.00105 0.00000 -0.04754 -0.04782 0.17427 D7 0.69120 -0.00012 0.00000 -0.00034 -0.00051 0.69069 D8 -0.40589 0.00011 0.00000 0.01287 0.01281 -0.39308 D9 -2.07196 -0.00029 0.00000 -0.00065 -0.00087 -2.07283 D10 1.44759 -0.00041 0.00000 -0.02486 -0.02453 1.42305 D11 0.35049 -0.00018 0.00000 -0.01166 -0.01121 0.33928 D12 -1.31558 -0.00058 0.00000 -0.02518 -0.02489 -1.34047 D13 -0.51017 0.00125 0.00000 0.04673 0.04687 -0.46330 D14 -1.60726 0.00148 0.00000 0.05994 0.06019 -1.54707 D15 3.00986 0.00108 0.00000 0.04642 0.04651 3.05637 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.15158 -0.00045 0.00000 -0.01701 -0.01694 -1.16852 D18 3.11879 -0.00157 0.00000 -0.05473 -0.05407 3.06472 D19 0.67772 0.00118 0.00000 0.05025 0.04957 0.72729 D20 -0.69248 0.00004 0.00000 -0.00184 -0.00184 -0.69433 D21 -1.55682 -0.00094 0.00000 -0.03539 -0.03593 -1.59275 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.01282 -0.00112 0.00000 -0.03771 -0.03713 -2.04995 D24 1.82930 0.00163 0.00000 0.06726 0.06650 1.89580 D25 0.45910 0.00050 0.00000 0.01517 0.01509 0.47419 D26 -0.40524 -0.00049 0.00000 -0.01837 -0.01900 -0.42424 D27 1.61418 -0.00023 0.00000 -0.01492 -0.01479 1.59939 D28 -0.39864 -0.00134 0.00000 -0.05264 -0.05192 -0.45056 D29 -2.83971 0.00140 0.00000 0.05234 0.05172 -2.78799 D30 2.07327 0.00027 0.00000 0.00025 0.00030 2.07358 D31 1.20894 -0.00072 0.00000 -0.03329 -0.03378 1.17515 D32 2.23822 0.00006 0.00000 -0.00322 -0.00334 2.23488 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.03295 -0.00017 0.00000 -0.00822 -0.00829 -2.04123 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.23822 -0.00006 0.00000 0.00322 0.00334 -2.23488 D37 2.01202 -0.00023 0.00000 -0.00500 -0.00495 2.00707 D38 -2.01202 0.00023 0.00000 0.00500 0.00495 -2.00707 D39 2.03295 0.00017 0.00000 0.00822 0.00829 2.04123 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.15158 0.00045 0.00000 0.01701 0.01694 1.16852 D44 -1.61418 0.00023 0.00000 0.01492 0.01479 -1.59939 D45 0.40524 0.00049 0.00000 0.01837 0.01900 0.42424 D46 1.55682 0.00094 0.00000 0.03539 0.03593 1.59275 D47 -1.20894 0.00072 0.00000 0.03329 0.03378 -1.17515 D48 -0.45910 -0.00050 0.00000 -0.01517 -0.01509 -0.47419 D49 0.69248 -0.00004 0.00000 0.00184 0.00184 0.69433 D50 -2.07327 -0.00027 0.00000 -0.00025 -0.00030 -2.07358 D51 -1.82930 -0.00163 0.00000 -0.06726 -0.06650 -1.89580 D52 -0.67772 -0.00118 0.00000 -0.05025 -0.04957 -0.72729 D53 2.83971 -0.00140 0.00000 -0.05234 -0.05172 2.78799 D54 2.01282 0.00112 0.00000 0.03771 0.03713 2.04995 D55 -3.11879 0.00157 0.00000 0.05473 0.05407 -3.06472 D56 0.39864 0.00134 0.00000 0.05264 0.05192 0.45056 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.35049 0.00018 0.00000 0.01166 0.01121 -0.33928 D59 1.60726 -0.00148 0.00000 -0.05994 -0.06019 1.54707 D60 -1.88815 0.00065 0.00000 0.03401 0.03413 -1.85402 D61 0.40589 -0.00011 0.00000 -0.01287 -0.01281 0.39308 D62 -1.09710 0.00023 0.00000 0.01321 0.01333 -1.08377 D63 -1.44759 0.00041 0.00000 0.02486 0.02453 -1.42305 D64 0.51017 -0.00125 0.00000 -0.04673 -0.04687 0.46330 D65 -2.98525 0.00088 0.00000 0.04722 0.04746 -2.93779 D66 -0.69120 0.00012 0.00000 0.00034 0.00051 -0.69069 D67 1.66607 0.00040 0.00000 0.01352 0.01368 1.67975 D68 1.31558 0.00058 0.00000 0.02518 0.02489 1.34047 D69 -3.00986 -0.00108 0.00000 -0.04642 -0.04651 -3.05637 D70 -0.22208 0.00105 0.00000 0.04754 0.04782 -0.17427 D71 2.07196 0.00029 0.00000 0.00065 0.00087 2.07283 Item Value Threshold Converged? Maximum Force 0.005265 0.000450 NO RMS Force 0.001096 0.000300 NO Maximum Displacement 0.095686 0.001800 NO RMS Displacement 0.015986 0.001200 NO Predicted change in Energy=-7.496931D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176772 1.212520 -1.224079 2 6 0 0.414217 0.016170 -1.423914 3 6 0 -0.180749 -1.222202 -0.971391 4 6 0 -0.180749 -1.222202 0.971391 5 6 0 0.414217 0.016170 1.423914 6 6 0 -0.176772 1.212520 1.224079 7 1 0 0.344053 2.148359 -1.392369 8 1 0 1.489739 0.003687 -1.602975 9 1 0 1.489739 0.003687 1.602975 10 1 0 -1.252776 1.297907 1.119001 11 1 0 0.344053 2.148359 1.392369 12 1 0 -1.252776 1.297907 -1.119001 13 1 0 0.334576 -2.145165 -1.243582 14 1 0 -1.258348 -1.311233 -1.122161 15 1 0 -1.258348 -1.311233 1.122161 16 1 0 0.334576 -2.145165 1.243582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349243 0.000000 3 C 2.447803 1.446488 0.000000 4 C 3.278411 2.761347 1.942782 0.000000 5 C 2.965197 2.847829 2.761347 1.446488 0.000000 6 C 2.448158 2.965197 3.278411 2.447803 1.349243 7 H 1.084147 2.133576 3.437051 4.150115 3.533073 8 H 2.093347 1.090397 2.166157 3.304648 3.212314 9 H 3.497252 3.212314 3.304648 2.166157 1.090397 10 H 2.579748 3.299718 3.445277 2.742623 2.124780 11 H 2.827163 3.533073 4.150115 3.437051 2.133576 12 H 1.084489 2.124780 2.742623 3.445277 3.299718 13 H 3.396455 2.170307 1.091562 2.454288 3.434130 14 H 2.747639 2.156508 1.091731 2.356290 3.322946 15 H 3.611644 3.322946 2.356290 1.091731 2.156508 16 H 4.198199 3.434130 2.454288 1.091562 2.170307 6 7 8 9 10 6 C 0.000000 7 H 2.827163 0.000000 8 H 3.497252 2.440609 0.000000 9 H 2.093347 3.858017 3.205950 0.000000 10 H 1.084489 3.095175 4.074991 3.070933 0.000000 11 H 1.084147 2.784737 3.858017 2.440609 1.829716 12 H 2.579748 1.829716 3.070933 4.074991 2.238002 13 H 4.198199 4.296111 2.465995 3.748981 4.467240 14 H 3.611644 3.822234 3.084182 4.087464 3.439542 15 H 2.747639 4.567200 4.087464 3.084182 2.609148 16 H 3.396455 5.038122 3.748981 2.465995 3.793409 11 12 13 14 15 11 H 0.000000 12 H 3.095175 0.000000 13 H 5.038122 3.793409 0.000000 14 H 4.567200 2.609148 1.802107 0.000000 15 H 3.822234 3.439542 2.971462 2.244322 0.000000 16 H 4.296111 4.467240 2.487165 2.971462 1.802107 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178638 -1.210818 1.224079 2 6 0 0.414305 -0.015434 1.423914 3 6 0 -0.178638 1.223908 0.971391 4 6 0 -0.178638 1.223908 -0.971391 5 6 0 0.414305 -0.015434 -1.423914 6 6 0 -0.178638 -1.210818 -1.224079 7 1 0 0.340657 -2.147506 1.392369 8 1 0 1.489846 -0.004708 1.602975 9 1 0 1.489846 -0.004708 -1.602975 10 1 0 -1.254780 -1.294447 -1.119001 11 1 0 0.340657 -2.147506 -1.392369 12 1 0 -1.254780 -1.294447 1.119001 13 1 0 0.338194 2.146028 1.243582 14 1 0 -1.256090 1.314698 1.122161 15 1 0 -1.256090 1.314698 -1.122161 16 1 0 0.338194 2.146028 -1.243582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4518764 3.5723077 2.2855634 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.5583108015 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555876237 A.U. after 13 cycles Convg = 0.2238D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002519247 0.003240710 -0.017613897 2 6 0.003141469 -0.001838995 0.001711135 3 6 -0.002303507 -0.003685850 0.027734167 4 6 -0.002303507 -0.003685850 -0.027734167 5 6 0.003141469 -0.001838995 -0.001711135 6 6 -0.002519247 0.003240710 0.017613897 7 1 0.001472322 0.000904005 -0.002421713 8 1 0.000354138 -0.000102520 -0.000811796 9 1 0.000354138 -0.000102520 0.000811796 10 1 -0.001167858 -0.000695778 -0.002267988 11 1 0.001472322 0.000904005 0.002421713 12 1 -0.001167858 -0.000695778 0.002267988 13 1 -0.000152607 0.001645723 -0.000460861 14 1 0.001175289 0.000532705 -0.002071359 15 1 0.001175289 0.000532705 0.002071359 16 1 -0.000152607 0.001645723 0.000460861 ------------------------------------------------------------------- Cartesian Forces: Max 0.027734167 RMS 0.006942888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007436870 RMS 0.001473962 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -7.21D-03 DEPred=-7.50D-03 R= 9.62D-01 SS= 1.41D+00 RLast= 5.01D-01 DXNew= 7.1352D-01 1.5035D+00 Trust test= 9.62D-01 RLast= 5.01D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00851 0.00157 0.01547 0.02318 0.02793 Eigenvalues --- 0.03271 0.03625 0.03700 0.04198 0.04263 Eigenvalues --- 0.04876 0.05042 0.05225 0.05558 0.05618 Eigenvalues --- 0.05893 0.07482 0.10382 0.11403 0.12372 Eigenvalues --- 0.12594 0.14084 0.14411 0.15056 0.15174 Eigenvalues --- 0.15533 0.16337 0.16369 0.27297 0.28570 Eigenvalues --- 0.28578 0.29753 0.30653 0.30949 0.31135 Eigenvalues --- 0.33274 0.36434 0.36765 0.38888 0.42869 Eigenvalues --- 0.43100 0.54386 RFO step: Lambda=-2.12693673D-02 EMin=-8.51416410D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.714) exceeded in Quadratic search. -- Step size scaled by 0.832 Iteration 1 RMS(Cart)= 0.02432707 RMS(Int)= 0.00761855 Iteration 2 RMS(Cart)= 0.00354881 RMS(Int)= 0.00158123 Iteration 3 RMS(Cart)= 0.00001774 RMS(Int)= 0.00158109 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00158109 ClnCor: largest displacement from symmetrization is 2.00D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54970 0.00338 0.00000 -0.02737 -0.02745 2.52225 R2 4.62635 0.00356 0.00000 0.22157 0.22080 4.84715 R3 2.04874 0.00041 0.00000 0.00034 -0.00020 2.04854 R4 4.87502 0.00149 0.00000 0.09283 0.09243 4.96745 R5 5.34256 0.00372 0.00000 0.18528 0.18579 5.52836 R6 2.04939 0.00064 0.00000 0.00044 0.00056 2.04995 R7 2.73347 0.00319 0.00000 0.06418 0.06382 2.79729 R8 5.38162 -0.00093 0.00000 -0.04259 -0.04084 5.34078 R9 2.06055 0.00048 0.00000 -0.00047 -0.00047 2.06008 R10 3.67133 -0.00744 0.00000 -0.33759 -0.33813 3.33319 R11 2.06275 0.00054 0.00000 0.00736 0.00659 2.06934 R12 2.06307 0.00060 0.00000 0.00745 0.00891 2.07198 R13 4.45274 -0.00299 0.00000 -0.15151 -0.15271 4.30003 R14 4.63793 -0.00394 0.00000 -0.22474 -0.22406 4.41387 R15 2.73347 0.00319 0.00000 0.06418 0.06382 2.79729 R16 4.63793 -0.00394 0.00000 -0.22474 -0.22406 4.41387 R17 4.45274 -0.00299 0.00000 -0.15151 -0.15271 4.30003 R18 2.06307 0.00060 0.00000 0.00745 0.00891 2.07198 R19 2.06275 0.00054 0.00000 0.00736 0.00659 2.06934 R20 2.54970 0.00338 0.00000 -0.02737 -0.02745 2.52225 R21 2.06055 0.00048 0.00000 -0.00047 -0.00047 2.06008 R22 5.34256 0.00372 0.00000 0.18528 0.18579 5.52836 R23 2.04939 0.00064 0.00000 0.00044 0.00056 2.04995 R24 2.04874 0.00041 0.00000 0.00034 -0.00020 2.04854 R25 4.87502 0.00149 0.00000 0.09283 0.09243 4.96745 A1 1.71945 -0.00109 0.00000 -0.05077 -0.05064 1.66881 A2 2.13173 -0.00017 0.00000 0.01359 0.01131 2.14303 A3 1.92470 -0.00106 0.00000 -0.04898 -0.04865 1.87605 A4 1.92824 -0.00129 0.00000 -0.05581 -0.05596 1.87228 A5 2.11619 0.00000 0.00000 0.01221 0.00925 2.12544 A6 1.88892 0.00032 0.00000 -0.01529 -0.01545 1.87348 A7 1.33813 0.00033 0.00000 0.00201 0.00235 1.34048 A8 2.00834 0.00069 0.00000 0.00364 0.00076 2.00910 A9 0.68458 -0.00008 0.00000 -0.02079 -0.02120 0.66339 A10 1.04206 -0.00097 0.00000 -0.04489 -0.04403 0.99803 A11 1.63789 -0.00084 0.00000 -0.05933 -0.05944 1.57846 A12 2.13248 0.00018 0.00000 -0.00174 -0.00080 2.13168 A13 1.42214 0.00109 0.00000 0.05077 0.05064 1.47278 A14 2.05614 0.00008 0.00000 0.00799 0.00757 2.06371 A15 1.25261 -0.00087 0.00000 -0.04908 -0.04885 1.20377 A16 2.03452 -0.00015 0.00000 -0.00427 -0.00472 2.02979 A17 1.73576 0.00008 0.00000 0.00157 0.00148 1.73724 A18 1.88898 0.00087 0.00000 0.04908 0.04885 1.93783 A19 2.03946 -0.00183 0.00000 -0.05039 -0.05372 1.98575 A20 2.01818 -0.00147 0.00000 -0.05017 -0.05495 1.96323 A21 2.09257 0.00070 0.00000 0.04858 0.04834 2.14091 A22 2.11522 0.00062 0.00000 0.05068 0.04965 2.16488 A23 1.94185 0.00013 0.00000 -0.03622 -0.04441 1.89744 A24 1.98833 0.00201 0.00000 0.04751 0.04731 2.03564 A25 1.37754 0.00120 0.00000 0.02858 0.03002 1.40755 A26 1.23260 0.00159 0.00000 0.07227 0.07468 1.30728 A27 1.87677 0.00238 0.00000 0.08572 0.08527 1.96203 A28 0.76693 0.00088 0.00000 0.02710 0.02573 0.79266 A29 1.88898 0.00087 0.00000 0.04908 0.04885 1.93783 A30 2.11522 0.00062 0.00000 0.05068 0.04965 2.16488 A31 2.09257 0.00070 0.00000 0.04858 0.04834 2.14091 A32 2.01818 -0.00147 0.00000 -0.05017 -0.05495 1.96323 A33 2.03946 -0.00183 0.00000 -0.05039 -0.05372 1.98575 A34 0.76693 0.00088 0.00000 0.02710 0.02573 0.79266 A35 1.87677 0.00238 0.00000 0.08572 0.08527 1.96203 A36 1.37754 0.00120 0.00000 0.02858 0.03002 1.40755 A37 1.23260 0.00159 0.00000 0.07227 0.07468 1.30728 A38 1.98833 0.00201 0.00000 0.04751 0.04731 2.03564 A39 1.94185 0.00013 0.00000 -0.03622 -0.04441 1.89744 A40 1.25261 -0.00087 0.00000 -0.04908 -0.04885 1.20377 A41 1.42214 0.00109 0.00000 0.05077 0.05064 1.47278 A42 1.73576 0.00008 0.00000 0.00157 0.00148 1.73724 A43 2.13248 0.00018 0.00000 -0.00174 -0.00080 2.13168 A44 2.03452 -0.00015 0.00000 -0.00427 -0.00472 2.02979 A45 2.05614 0.00008 0.00000 0.00799 0.00757 2.06371 A46 1.71945 -0.00109 0.00000 -0.05077 -0.05064 1.66881 A47 1.92824 -0.00129 0.00000 -0.05581 -0.05596 1.87228 A48 2.11619 0.00000 0.00000 0.01221 0.00925 2.12544 A49 2.13173 -0.00017 0.00000 0.01359 0.01131 2.14303 A50 1.92470 -0.00106 0.00000 -0.04898 -0.04865 1.87605 A51 1.63789 -0.00084 0.00000 -0.05933 -0.05944 1.57846 A52 1.33813 0.00033 0.00000 0.00201 0.00235 1.34048 A53 0.68458 -0.00008 0.00000 -0.02079 -0.02120 0.66339 A54 2.00834 0.00069 0.00000 0.00364 0.00076 2.00910 A55 1.04206 -0.00097 0.00000 -0.04489 -0.04403 0.99803 A56 1.88892 0.00032 0.00000 -0.01529 -0.01545 1.87348 D1 1.08377 -0.00034 0.00000 -0.02196 -0.02229 1.06148 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.67975 -0.00064 0.00000 -0.02714 -0.02762 -1.70737 D4 2.93779 -0.00101 0.00000 -0.06678 -0.06711 2.87067 D5 1.85402 -0.00067 0.00000 -0.04482 -0.04482 1.80920 D6 0.17427 -0.00131 0.00000 -0.07196 -0.07244 0.10182 D7 0.69069 -0.00016 0.00000 -0.00265 -0.00307 0.68762 D8 -0.39308 0.00018 0.00000 0.01932 0.01922 -0.37386 D9 -2.07283 -0.00046 0.00000 -0.00782 -0.00840 -2.08123 D10 1.42305 -0.00058 0.00000 -0.03991 -0.03900 1.38405 D11 0.33928 -0.00024 0.00000 -0.01795 -0.01671 0.32257 D12 -1.34047 -0.00088 0.00000 -0.04509 -0.04433 -1.38480 D13 -0.46330 0.00151 0.00000 0.07305 0.07307 -0.39023 D14 -1.54707 0.00185 0.00000 0.09501 0.09536 -1.45171 D15 3.05637 0.00121 0.00000 0.06787 0.06774 3.12411 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.16852 -0.00063 0.00000 -0.02853 -0.02832 -1.19683 D18 3.06472 -0.00210 0.00000 -0.09422 -0.09187 2.97286 D19 0.72729 0.00153 0.00000 0.08064 0.07821 0.80549 D20 -0.69433 0.00006 0.00000 -0.00140 -0.00141 -0.69574 D21 -1.59275 -0.00138 0.00000 -0.06199 -0.06342 -1.65617 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.04995 -0.00146 0.00000 -0.06570 -0.06355 -2.11350 D24 1.89580 0.00216 0.00000 0.10916 0.10652 2.00233 D25 0.47419 0.00069 0.00000 0.02713 0.02691 0.50109 D26 -0.42424 -0.00075 0.00000 -0.03346 -0.03510 -0.45934 D27 1.59939 -0.00029 0.00000 -0.02093 -0.02061 1.57879 D28 -0.45056 -0.00175 0.00000 -0.08662 -0.08415 -0.53471 D29 -2.78799 0.00187 0.00000 0.08824 0.08592 -2.70207 D30 2.07358 0.00040 0.00000 0.00620 0.00630 2.07988 D31 1.17515 -0.00103 0.00000 -0.05439 -0.05571 1.11944 D32 2.23488 0.00001 0.00000 -0.00719 -0.00747 2.22741 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.04123 -0.00020 0.00000 -0.01362 -0.01390 -2.05513 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.23488 -0.00001 0.00000 0.00719 0.00747 -2.22741 D37 2.00707 -0.00021 0.00000 -0.00643 -0.00643 2.00064 D38 -2.00707 0.00021 0.00000 0.00643 0.00643 -2.00064 D39 2.04123 0.00020 0.00000 0.01362 0.01390 2.05513 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.16852 0.00063 0.00000 0.02853 0.02832 1.19683 D44 -1.59939 0.00029 0.00000 0.02093 0.02061 -1.57879 D45 0.42424 0.00075 0.00000 0.03346 0.03510 0.45934 D46 1.59275 0.00138 0.00000 0.06199 0.06342 1.65617 D47 -1.17515 0.00103 0.00000 0.05439 0.05571 -1.11944 D48 -0.47419 -0.00069 0.00000 -0.02713 -0.02691 -0.50109 D49 0.69433 -0.00006 0.00000 0.00140 0.00141 0.69574 D50 -2.07358 -0.00040 0.00000 -0.00620 -0.00630 -2.07988 D51 -1.89580 -0.00216 0.00000 -0.10916 -0.10652 -2.00233 D52 -0.72729 -0.00153 0.00000 -0.08064 -0.07821 -0.80549 D53 2.78799 -0.00187 0.00000 -0.08824 -0.08592 2.70207 D54 2.04995 0.00146 0.00000 0.06570 0.06355 2.11350 D55 -3.06472 0.00210 0.00000 0.09422 0.09187 -2.97286 D56 0.45056 0.00175 0.00000 0.08662 0.08415 0.53471 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.33928 0.00024 0.00000 0.01795 0.01671 -0.32257 D59 1.54707 -0.00185 0.00000 -0.09501 -0.09536 1.45171 D60 -1.85402 0.00067 0.00000 0.04482 0.04482 -1.80920 D61 0.39308 -0.00018 0.00000 -0.01932 -0.01922 0.37386 D62 -1.08377 0.00034 0.00000 0.02196 0.02229 -1.06148 D63 -1.42305 0.00058 0.00000 0.03991 0.03900 -1.38405 D64 0.46330 -0.00151 0.00000 -0.07305 -0.07307 0.39023 D65 -2.93779 0.00101 0.00000 0.06678 0.06711 -2.87067 D66 -0.69069 0.00016 0.00000 0.00265 0.00307 -0.68762 D67 1.67975 0.00064 0.00000 0.02714 0.02762 1.70737 D68 1.34047 0.00088 0.00000 0.04509 0.04433 1.38480 D69 -3.05637 -0.00121 0.00000 -0.06787 -0.06774 -3.12411 D70 -0.17427 0.00131 0.00000 0.07196 0.07244 -0.10182 D71 2.07283 0.00046 0.00000 0.00782 0.00840 2.08123 Item Value Threshold Converged? Maximum Force 0.007437 0.000450 NO RMS Force 0.001474 0.000300 NO Maximum Displacement 0.169066 0.001800 NO RMS Displacement 0.027036 0.001200 NO Predicted change in Energy=-1.663323D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179449 1.208305 -1.282501 2 6 0 0.415733 0.020798 -1.413110 3 6 0 -0.184717 -1.223581 -0.881925 4 6 0 -0.184717 -1.223581 0.881925 5 6 0 0.415733 0.020798 1.413110 6 6 0 -0.179449 1.208305 1.282501 7 1 0 0.341044 2.146209 -1.439238 8 1 0 1.490606 -0.000411 -1.593717 9 1 0 1.490606 -0.000411 1.593717 10 1 0 -1.247969 1.296726 1.117562 11 1 0 0.341044 2.146209 1.439238 12 1 0 -1.247969 1.296726 -1.117562 13 1 0 0.328361 -2.134887 -1.206583 14 1 0 -1.249670 -1.313116 -1.126971 15 1 0 -1.249670 -1.313116 1.126971 16 1 0 0.328361 -2.134887 1.206583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334719 0.000000 3 C 2.464661 1.480261 0.000000 4 C 3.255585 2.678844 1.763851 0.000000 5 C 3.005118 2.826220 2.678844 1.480261 0.000000 6 C 2.565003 3.005118 3.255585 2.464661 1.334719 7 H 1.084041 2.126884 3.455793 4.125494 3.557926 8 H 2.084930 1.090147 2.193056 3.229807 3.193244 9 H 3.538744 3.193244 3.229807 2.193056 1.090147 10 H 2.628661 3.286366 3.388274 2.745537 2.117368 11 H 2.925481 3.557926 4.125494 3.455793 2.126884 12 H 1.084785 2.117368 2.745537 3.388274 3.286366 13 H 3.382390 2.167317 1.095048 2.335721 3.393729 14 H 2.743561 2.152852 1.096444 2.275479 3.317364 15 H 3.648081 3.317364 2.275479 1.096444 2.152852 16 H 4.198850 3.393729 2.335721 1.095048 2.167317 6 7 8 9 10 6 C 0.000000 7 H 2.925481 0.000000 8 H 3.538744 2.439946 0.000000 9 H 2.084930 3.889509 3.187433 0.000000 10 H 1.084785 3.127908 4.066127 3.067423 0.000000 11 H 1.084041 2.878475 3.889509 2.439946 1.830317 12 H 2.628661 1.830317 3.067423 4.066127 2.235124 13 H 4.198850 4.287432 2.461030 3.707894 4.434234 14 H 3.648081 3.820316 3.074111 4.078535 3.442267 15 H 2.743561 4.591594 4.078535 3.074111 2.609859 16 H 3.382390 5.032724 3.707894 2.461030 3.777394 11 12 13 14 15 11 H 0.000000 12 H 3.127908 0.000000 13 H 5.032724 3.777394 0.000000 14 H 4.591594 2.609859 1.780963 0.000000 15 H 3.820316 3.442267 2.934444 2.253942 0.000000 16 H 4.287432 4.434234 2.413166 2.934444 1.780963 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180836 -1.206713 1.282501 2 6 0 0.416917 -0.020498 1.413110 3 6 0 -0.180836 1.225177 0.881925 4 6 0 -0.180836 1.225177 -0.881925 5 6 0 0.416917 -0.020498 -1.413110 6 6 0 -0.180836 -1.206713 -1.282501 7 1 0 0.337624 -2.145743 1.439238 8 1 0 1.491833 -0.001618 1.593717 9 1 0 1.491833 -0.001618 -1.593717 10 1 0 -1.249545 -1.292820 -1.117562 11 1 0 0.337624 -2.145743 -1.439238 12 1 0 -1.249545 -1.292820 1.117562 13 1 0 0.334215 2.135370 1.206583 14 1 0 -1.245593 1.317020 1.126971 15 1 0 -1.245593 1.317020 -1.126971 16 1 0 0.334215 2.135370 -1.206583 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4616686 3.6015134 2.3003575 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 226.3446780780 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758159. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.570272320 A.U. after 13 cycles Convg = 0.3743D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.004327032 0.005813953 -0.018315849 2 6 0.004450314 -0.006139474 0.004898993 3 6 -0.002820574 -0.001937062 0.024113792 4 6 -0.002820574 -0.001937062 -0.024113792 5 6 0.004450314 -0.006139474 -0.004898993 6 6 -0.004327032 0.005813953 0.018315849 7 1 0.001551283 0.000947235 -0.004453261 8 1 0.000362446 -0.000061946 -0.001551115 9 1 0.000362446 -0.000061946 0.001551115 10 1 -0.001094634 -0.000719007 -0.001757194 11 1 0.001551283 0.000947235 0.004453261 12 1 -0.001094634 -0.000719007 0.001757194 13 1 -0.000334885 0.001710406 0.000776277 14 1 0.002213083 0.000385896 -0.000874487 15 1 0.002213083 0.000385896 0.000874487 16 1 -0.000334885 0.001710406 -0.000776277 ------------------------------------------------------------------- Cartesian Forces: Max 0.024113792 RMS 0.006778053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006884194 RMS 0.001578370 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.44D-02 DEPred=-1.66D-02 R= 8.66D-01 SS= 1.41D+00 RLast= 8.32D-01 DXNew= 1.2000D+00 2.4971D+00 Trust test= 8.66D-01 RLast= 8.32D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.00405 0.01599 0.02308 0.02788 Eigenvalues --- 0.03264 0.03549 0.03648 0.04270 0.04311 Eigenvalues --- 0.04870 0.05017 0.05382 0.05973 0.06031 Eigenvalues --- 0.06515 0.07630 0.10202 0.11156 0.12142 Eigenvalues --- 0.12693 0.14163 0.14531 0.15220 0.15226 Eigenvalues --- 0.15526 0.16245 0.16630 0.26231 0.27810 Eigenvalues --- 0.27967 0.29741 0.30111 0.31179 0.31514 Eigenvalues --- 0.33654 0.36434 0.36782 0.38781 0.43042 Eigenvalues --- 0.47176 0.55438 RFO step: Lambda=-1.61057617D-02 EMin= 2.50872355D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.02750199 RMS(Int)= 0.01307467 Iteration 2 RMS(Cart)= 0.00673329 RMS(Int)= 0.00194985 Iteration 3 RMS(Cart)= 0.00004672 RMS(Int)= 0.00194901 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00194901 ClnCor: largest displacement from symmetrization is 3.88D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52225 0.00662 0.00000 -0.01662 -0.01664 2.50561 R2 4.84715 0.00371 0.00000 0.27678 0.27613 5.12328 R3 2.04854 0.00046 0.00000 0.00162 0.00063 2.04917 R4 4.96745 0.00178 0.00000 0.11771 0.11725 5.08470 R5 5.52836 0.00472 0.00000 0.26676 0.26754 5.79590 R6 2.04995 0.00064 0.00000 0.00194 0.00208 2.05203 R7 2.79729 0.00126 0.00000 0.06898 0.06844 2.86573 R8 5.34078 -0.00126 0.00000 -0.04974 -0.04797 5.29281 R9 2.06008 0.00062 0.00000 -0.00004 -0.00004 2.06004 R10 3.33319 -0.00688 0.00000 -0.37788 -0.37766 2.95554 R11 2.06934 0.00032 0.00000 0.00638 0.00594 2.07528 R12 2.07198 0.00009 0.00000 0.00766 0.00953 2.08150 R13 4.30003 -0.00336 0.00000 -0.18435 -0.18598 4.11405 R14 4.41387 -0.00411 0.00000 -0.24157 -0.24122 4.17265 R15 2.79729 0.00126 0.00000 0.06898 0.06844 2.86573 R16 4.41387 -0.00411 0.00000 -0.24157 -0.24122 4.17265 R17 4.30003 -0.00336 0.00000 -0.18435 -0.18598 4.11405 R18 2.07198 0.00009 0.00000 0.00766 0.00953 2.08150 R19 2.06934 0.00032 0.00000 0.00638 0.00594 2.07528 R20 2.52225 0.00662 0.00000 -0.01662 -0.01664 2.50561 R21 2.06008 0.00062 0.00000 -0.00004 -0.00004 2.06004 R22 5.52836 0.00472 0.00000 0.26676 0.26754 5.79590 R23 2.04995 0.00064 0.00000 0.00194 0.00208 2.05203 R24 2.04854 0.00046 0.00000 0.00162 0.00063 2.04917 R25 4.96745 0.00178 0.00000 0.11771 0.11725 5.08470 A1 1.66881 -0.00125 0.00000 -0.06439 -0.06417 1.60463 A2 2.14303 -0.00043 0.00000 0.00660 0.00390 2.14693 A3 1.87605 -0.00122 0.00000 -0.06248 -0.06170 1.81435 A4 1.87228 -0.00152 0.00000 -0.07322 -0.07341 1.79887 A5 2.12544 -0.00018 0.00000 0.00527 0.00149 2.12692 A6 1.87348 0.00077 0.00000 -0.00194 -0.00258 1.87090 A7 1.34048 0.00086 0.00000 0.02373 0.02358 1.36405 A8 2.00910 0.00080 0.00000 0.00293 -0.00032 2.00879 A9 0.66339 -0.00014 0.00000 -0.02845 -0.02891 0.63448 A10 0.99803 -0.00082 0.00000 -0.05367 -0.05275 0.94528 A11 1.57846 -0.00075 0.00000 -0.07408 -0.07454 1.50392 A12 2.13168 0.00027 0.00000 0.00306 0.00425 2.13593 A13 1.47278 0.00125 0.00000 0.06439 0.06417 1.53696 A14 2.06371 -0.00002 0.00000 0.00849 0.00735 2.07106 A15 1.20377 -0.00090 0.00000 -0.05336 -0.05301 1.15075 A16 2.02979 -0.00006 0.00000 -0.00264 -0.00295 2.02684 A17 1.73724 0.00020 0.00000 0.01095 0.01080 1.74803 A18 1.93783 0.00090 0.00000 0.05336 0.05301 1.99084 A19 1.98575 -0.00171 0.00000 -0.06959 -0.07300 1.91274 A20 1.96323 -0.00147 0.00000 -0.06676 -0.07166 1.89156 A21 2.14091 0.00073 0.00000 0.05136 0.05090 2.19181 A22 2.16488 0.00065 0.00000 0.05091 0.04954 2.21441 A23 1.89744 -0.00020 0.00000 -0.05018 -0.06044 1.83700 A24 2.03564 0.00159 0.00000 0.06151 0.06102 2.09666 A25 1.40755 0.00087 0.00000 0.04220 0.04406 1.45161 A26 1.30728 0.00147 0.00000 0.07860 0.08126 1.38854 A27 1.96203 0.00206 0.00000 0.09218 0.09125 2.05328 A28 0.79266 0.00075 0.00000 0.02909 0.02728 0.81994 A29 1.93783 0.00090 0.00000 0.05336 0.05301 1.99084 A30 2.16488 0.00065 0.00000 0.05091 0.04954 2.21441 A31 2.14091 0.00073 0.00000 0.05136 0.05090 2.19181 A32 1.96323 -0.00147 0.00000 -0.06676 -0.07166 1.89156 A33 1.98575 -0.00171 0.00000 -0.06959 -0.07300 1.91274 A34 0.79266 0.00075 0.00000 0.02909 0.02728 0.81994 A35 1.96203 0.00206 0.00000 0.09218 0.09125 2.05328 A36 1.40755 0.00087 0.00000 0.04220 0.04406 1.45161 A37 1.30728 0.00147 0.00000 0.07860 0.08126 1.38854 A38 2.03564 0.00159 0.00000 0.06151 0.06102 2.09666 A39 1.89744 -0.00020 0.00000 -0.05018 -0.06044 1.83700 A40 1.20377 -0.00090 0.00000 -0.05336 -0.05301 1.15075 A41 1.47278 0.00125 0.00000 0.06439 0.06417 1.53696 A42 1.73724 0.00020 0.00000 0.01095 0.01080 1.74803 A43 2.13168 0.00027 0.00000 0.00306 0.00425 2.13593 A44 2.02979 -0.00006 0.00000 -0.00264 -0.00295 2.02684 A45 2.06371 -0.00002 0.00000 0.00849 0.00735 2.07106 A46 1.66881 -0.00125 0.00000 -0.06439 -0.06417 1.60463 A47 1.87228 -0.00152 0.00000 -0.07322 -0.07341 1.79887 A48 2.12544 -0.00018 0.00000 0.00527 0.00149 2.12692 A49 2.14303 -0.00043 0.00000 0.00660 0.00390 2.14693 A50 1.87605 -0.00122 0.00000 -0.06248 -0.06170 1.81435 A51 1.57846 -0.00075 0.00000 -0.07408 -0.07454 1.50392 A52 1.34048 0.00086 0.00000 0.02373 0.02358 1.36405 A53 0.66339 -0.00014 0.00000 -0.02845 -0.02891 0.63448 A54 2.00910 0.00080 0.00000 0.00293 -0.00032 2.00879 A55 0.99803 -0.00082 0.00000 -0.05367 -0.05275 0.94528 A56 1.87348 0.00077 0.00000 -0.00194 -0.00258 1.87090 D1 1.06148 -0.00030 0.00000 -0.01924 -0.01962 1.04186 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.70737 -0.00089 0.00000 -0.04626 -0.04700 -1.75437 D4 2.87067 -0.00056 0.00000 -0.05598 -0.05592 2.81475 D5 1.80920 -0.00026 0.00000 -0.03674 -0.03630 1.77290 D6 0.10182 -0.00114 0.00000 -0.08300 -0.08330 0.01853 D7 0.68762 -0.00009 0.00000 0.00432 0.00400 0.69162 D8 -0.37386 0.00021 0.00000 0.02356 0.02362 -0.35023 D9 -2.08123 -0.00068 0.00000 -0.02270 -0.02337 -2.10460 D10 1.38405 -0.00056 0.00000 -0.04115 -0.03942 1.34463 D11 0.32257 -0.00026 0.00000 -0.02191 -0.01980 0.30277 D12 -1.38480 -0.00114 0.00000 -0.06817 -0.06680 -1.45159 D13 -0.39023 0.00153 0.00000 0.10069 0.10052 -0.28970 D14 -1.45171 0.00183 0.00000 0.11994 0.12015 -1.33156 D15 3.12411 0.00094 0.00000 0.07368 0.07315 -3.08593 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.19683 -0.00077 0.00000 -0.04102 -0.04075 -1.23758 D18 2.97286 -0.00182 0.00000 -0.11151 -0.10821 2.86464 D19 0.80549 0.00102 0.00000 0.06639 0.06315 0.86865 D20 -0.69574 -0.00018 0.00000 -0.00944 -0.00927 -0.70501 D21 -1.65617 -0.00158 0.00000 -0.08077 -0.08212 -1.73829 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.11350 -0.00105 0.00000 -0.07048 -0.06747 -2.18096 D24 2.00233 0.00179 0.00000 0.10742 0.10390 2.10623 D25 0.50109 0.00059 0.00000 0.03159 0.03148 0.53257 D26 -0.45934 -0.00081 0.00000 -0.03974 -0.04137 -0.50072 D27 1.57879 -0.00019 0.00000 -0.01229 -0.01200 1.56679 D28 -0.53471 -0.00124 0.00000 -0.08278 -0.07946 -0.61417 D29 -2.70207 0.00160 0.00000 0.09512 0.09190 -2.61017 D30 2.07988 0.00040 0.00000 0.01929 0.01948 2.09936 D31 1.11944 -0.00100 0.00000 -0.05204 -0.05337 1.06607 D32 2.22741 -0.00002 0.00000 -0.01018 -0.01065 2.21675 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.05513 -0.00015 0.00000 -0.01726 -0.01804 -2.07317 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.22741 0.00002 0.00000 0.01018 0.01065 -2.21675 D37 2.00064 -0.00014 0.00000 -0.00708 -0.00738 1.99326 D38 -2.00064 0.00014 0.00000 0.00708 0.00738 -1.99326 D39 2.05513 0.00015 0.00000 0.01726 0.01804 2.07317 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.19683 0.00077 0.00000 0.04102 0.04075 1.23758 D44 -1.57879 0.00019 0.00000 0.01229 0.01200 -1.56679 D45 0.45934 0.00081 0.00000 0.03974 0.04137 0.50072 D46 1.65617 0.00158 0.00000 0.08077 0.08212 1.73829 D47 -1.11944 0.00100 0.00000 0.05204 0.05337 -1.06607 D48 -0.50109 -0.00059 0.00000 -0.03159 -0.03148 -0.53257 D49 0.69574 0.00018 0.00000 0.00944 0.00927 0.70501 D50 -2.07988 -0.00040 0.00000 -0.01929 -0.01948 -2.09936 D51 -2.00233 -0.00179 0.00000 -0.10742 -0.10390 -2.10623 D52 -0.80549 -0.00102 0.00000 -0.06639 -0.06315 -0.86865 D53 2.70207 -0.00160 0.00000 -0.09512 -0.09190 2.61017 D54 2.11350 0.00105 0.00000 0.07048 0.06747 2.18096 D55 -2.97286 0.00182 0.00000 0.11151 0.10821 -2.86464 D56 0.53471 0.00124 0.00000 0.08278 0.07946 0.61417 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.32257 0.00026 0.00000 0.02191 0.01980 -0.30277 D59 1.45171 -0.00183 0.00000 -0.11994 -0.12015 1.33156 D60 -1.80920 0.00026 0.00000 0.03674 0.03630 -1.77290 D61 0.37386 -0.00021 0.00000 -0.02356 -0.02362 0.35023 D62 -1.06148 0.00030 0.00000 0.01924 0.01962 -1.04186 D63 -1.38405 0.00056 0.00000 0.04115 0.03942 -1.34463 D64 0.39023 -0.00153 0.00000 -0.10069 -0.10052 0.28970 D65 -2.87067 0.00056 0.00000 0.05598 0.05592 -2.81475 D66 -0.68762 0.00009 0.00000 -0.00432 -0.00400 -0.69162 D67 1.70737 0.00089 0.00000 0.04626 0.04700 1.75437 D68 1.38480 0.00114 0.00000 0.06817 0.06680 1.45159 D69 -3.12411 -0.00094 0.00000 -0.07368 -0.07315 3.08593 D70 -0.10182 0.00114 0.00000 0.08300 0.08330 -0.01853 D71 2.08123 0.00068 0.00000 0.02270 0.02337 2.10460 Item Value Threshold Converged? Maximum Force 0.006884 0.000450 NO RMS Force 0.001578 0.000300 NO Maximum Displacement 0.188830 0.001800 NO RMS Displacement 0.033573 0.001200 NO Predicted change in Energy=-1.570188D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186258 1.201796 -1.355562 2 6 0 0.416501 0.021662 -1.400418 3 6 0 -0.189046 -1.223562 -0.782001 4 6 0 -0.189046 -1.223562 0.782001 5 6 0 0.416501 0.021662 1.400418 6 6 0 -0.186258 1.201796 1.355562 7 1 0 0.335708 2.138297 -1.517999 8 1 0 1.489059 -0.010699 -1.592617 9 1 0 1.489059 -0.010699 1.592617 10 1 0 -1.241420 1.297881 1.117757 11 1 0 0.335708 2.138297 1.517999 12 1 0 -1.241420 1.297881 -1.117757 13 1 0 0.320717 -2.114172 -1.173132 14 1 0 -1.231321 -1.311162 -1.127341 15 1 0 -1.231321 -1.311162 1.127341 16 1 0 0.320717 -2.114172 1.173132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325914 0.000000 3 C 2.492256 1.516479 0.000000 4 C 3.232885 2.584613 1.564002 0.000000 5 C 3.058016 2.800837 2.584613 1.516479 0.000000 6 C 2.711123 3.058016 3.232885 2.492256 1.325914 7 H 1.084375 2.121438 3.481258 4.107002 3.606083 8 H 2.081593 1.090124 2.223550 3.150537 3.179574 9 H 3.601193 3.179574 3.150537 2.223550 1.090124 10 H 2.690707 3.273934 3.327798 2.752797 2.111240 11 H 3.067056 3.606083 4.107002 3.481258 2.121438 12 H 1.085887 2.111240 2.752797 3.327798 3.273934 13 H 3.359457 2.150027 1.098193 2.208074 3.345762 14 H 2.731154 2.136892 1.101485 2.177061 3.298682 15 H 3.684009 3.298682 2.177061 1.101485 2.136892 16 H 4.200828 3.345762 2.208074 1.098193 2.150027 6 7 8 9 10 6 C 0.000000 7 H 3.067056 0.000000 8 H 3.601193 2.440076 0.000000 9 H 2.081593 3.952763 3.185234 0.000000 10 H 1.085887 3.184469 4.063745 3.064864 0.000000 11 H 1.084375 3.035998 3.952763 2.440076 1.831345 12 H 2.690707 1.831345 3.064864 4.063745 2.235514 13 H 4.200828 4.266456 2.442455 3.665923 4.396652 14 H 3.684009 3.808800 3.050927 4.060769 3.442044 15 H 2.731154 4.620841 4.060769 3.050927 2.609080 16 H 3.359457 5.032485 3.665923 2.442455 3.753057 11 12 13 14 15 11 H 0.000000 12 H 3.184469 0.000000 13 H 5.032485 3.753057 0.000000 14 H 4.620841 2.609080 1.748068 0.000000 15 H 3.808800 3.442044 2.888914 2.254682 0.000000 16 H 4.266456 4.396652 2.346264 2.888914 1.748068 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184158 -1.201606 1.355562 2 6 0 0.419957 -0.022165 1.400418 3 6 0 -0.184158 1.223753 0.782001 4 6 0 -0.184158 1.223753 -0.782001 5 6 0 0.419957 -0.022165 -1.400418 6 6 0 -0.184158 -1.201606 -1.355562 7 1 0 0.336731 -2.138707 1.517999 8 1 0 1.492552 0.008962 1.592617 9 1 0 1.492552 0.008962 -1.592617 10 1 0 -1.239430 -1.296477 -1.117757 11 1 0 0.336731 -2.138707 -1.517999 12 1 0 -1.239430 -1.296477 1.117757 13 1 0 0.326629 2.113777 1.173132 14 1 0 -1.226331 1.312552 1.127341 15 1 0 -1.226331 1.312552 -1.127341 16 1 0 0.326629 2.113777 -1.173132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4878619 3.6002548 2.3060728 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 227.3678080156 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758159. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.579156799 A.U. after 13 cycles Convg = 0.3212D-08 -V/T = 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.005544037 0.007862330 -0.012523714 2 6 0.005044893 -0.010728594 0.009965539 3 6 -0.002365821 0.002107884 -0.024266871 4 6 -0.002365821 0.002107884 0.024266871 5 6 0.005044893 -0.010728594 -0.009965539 6 6 -0.005544037 0.007862330 0.012523714 7 1 0.001158521 0.000714376 -0.007082494 8 1 0.000189777 -0.000174603 -0.002212067 9 1 0.000189777 -0.000174603 0.002212067 10 1 -0.000885870 -0.000589507 0.000202530 11 1 0.001158521 0.000714376 0.007082494 12 1 -0.000885870 -0.000589507 -0.000202530 13 1 0.000171410 0.000503696 0.003252986 14 1 0.002231127 0.000304417 0.002239139 15 1 0.002231127 0.000304417 -0.002239139 16 1 0.000171410 0.000503696 -0.003252986 ------------------------------------------------------------------- Cartesian Forces: Max 0.024266871 RMS 0.006973998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009411223 RMS 0.001750389 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -8.88D-03 DEPred=-1.57D-02 R= 5.66D-01 SS= 1.41D+00 RLast= 9.79D-01 DXNew= 2.0182D+00 2.9380D+00 Trust test= 5.66D-01 RLast= 9.79D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.01648 0.02276 0.02314 0.02794 Eigenvalues --- 0.03265 0.03437 0.03558 0.04199 0.04322 Eigenvalues --- 0.04938 0.04942 0.05408 0.06270 0.06475 Eigenvalues --- 0.07119 0.07810 0.09853 0.10945 0.12087 Eigenvalues --- 0.12712 0.13993 0.14422 0.14813 0.15159 Eigenvalues --- 0.15336 0.15713 0.16057 0.24912 0.26900 Eigenvalues --- 0.27177 0.28428 0.30229 0.31345 0.31771 Eigenvalues --- 0.33997 0.36434 0.36539 0.38630 0.40631 Eigenvalues --- 0.43000 0.49333 RFO step: Lambda=-7.28801057D-03 EMin= 2.60415136D-03 Quartic linear search produced a step of -0.08434. Iteration 1 RMS(Cart)= 0.02855678 RMS(Int)= 0.01049236 Iteration 2 RMS(Cart)= 0.00679497 RMS(Int)= 0.00053475 Iteration 3 RMS(Cart)= 0.00003157 RMS(Int)= 0.00053341 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00053341 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50561 0.00941 0.00140 -0.01087 -0.00947 2.49615 R2 5.12328 0.00330 -0.02329 0.27958 0.25593 5.37921 R3 2.04917 0.00027 -0.00005 0.00039 -0.00024 2.04893 R4 5.08470 0.00212 -0.00989 0.11456 0.10440 5.18910 R5 5.79590 0.00488 -0.02256 0.32269 0.30035 6.09624 R6 2.05203 0.00038 -0.00018 0.00185 0.00202 2.05405 R7 2.86573 -0.00494 -0.00577 0.01453 0.00857 2.87430 R8 5.29281 0.00158 0.00405 0.07281 0.07788 5.37070 R9 2.06004 0.00058 0.00000 0.00178 0.00179 2.06182 R10 2.95554 0.00646 0.03185 0.08123 0.11304 3.06858 R11 2.07528 -0.00231 -0.00050 -0.00237 -0.00356 2.07172 R12 2.08150 -0.00313 -0.00080 -0.00301 -0.00386 2.07764 R13 4.11405 0.00136 0.01569 0.04244 0.05806 4.17211 R14 4.17265 0.00138 0.02034 0.12038 0.14099 4.31364 R15 2.86573 -0.00494 -0.00577 0.01453 0.00857 2.87430 R16 4.17265 0.00138 0.02034 0.12038 0.14099 4.31364 R17 4.11405 0.00136 0.01569 0.04244 0.05806 4.17211 R18 2.08150 -0.00313 -0.00080 -0.00301 -0.00386 2.07764 R19 2.07528 -0.00231 -0.00050 -0.00237 -0.00356 2.07172 R20 2.50561 0.00941 0.00140 -0.01087 -0.00947 2.49615 R21 2.06004 0.00058 0.00000 0.00178 0.00179 2.06182 R22 5.79590 0.00488 -0.02256 0.32269 0.30035 6.09624 R23 2.05203 0.00038 -0.00018 0.00185 0.00202 2.05405 R24 2.04917 0.00027 -0.00005 0.00039 -0.00024 2.04893 R25 5.08470 0.00212 -0.00989 0.11456 0.10440 5.18910 A1 1.60463 -0.00047 0.00541 -0.04114 -0.03554 1.56909 A2 2.14693 -0.00049 -0.00033 -0.00664 -0.00734 2.13959 A3 1.81435 -0.00059 0.00520 -0.04198 -0.03621 1.77814 A4 1.79887 -0.00075 0.00619 -0.05419 -0.04779 1.75108 A5 2.12692 -0.00039 -0.00013 -0.00381 -0.00510 2.12182 A6 1.87090 0.00107 0.00022 0.02504 0.02477 1.89567 A7 1.36405 0.00124 -0.00199 0.05643 0.05384 1.41790 A8 2.00879 0.00087 0.00003 0.00761 0.00719 2.01598 A9 0.63448 -0.00023 0.00244 -0.03212 -0.02978 0.60470 A10 0.94528 -0.00034 0.00445 -0.05470 -0.04977 0.89551 A11 1.50392 -0.00038 0.00629 -0.07809 -0.07217 1.43175 A12 2.13593 0.00025 -0.00036 0.02118 0.02030 2.15622 A13 1.53696 0.00047 -0.00541 0.04114 0.03554 1.57250 A14 2.07106 -0.00018 -0.00062 0.00410 0.00162 2.07268 A15 1.15075 0.00016 0.00447 0.00387 0.00802 1.15877 A16 2.02684 0.00024 0.00025 0.00148 0.00064 2.02748 A17 1.74803 0.00035 -0.00091 0.03562 0.03489 1.78293 A18 1.99084 -0.00016 -0.00447 -0.00387 -0.00802 1.98282 A19 1.91274 0.00131 0.00616 -0.01741 -0.01122 1.90153 A20 1.89156 0.00102 0.00604 -0.00303 0.00265 1.89422 A21 2.19181 -0.00026 -0.00429 -0.01331 -0.01728 2.17453 A22 2.21441 -0.00022 -0.00418 -0.00973 -0.01372 2.20069 A23 1.83700 0.00130 0.00510 0.00641 0.01243 1.84943 A24 2.09666 -0.00192 -0.00515 0.03886 0.03386 2.13052 A25 1.45161 -0.00152 -0.00372 0.05963 0.05561 1.50722 A26 1.38854 -0.00068 -0.00685 -0.01568 -0.02257 1.36597 A27 2.05328 -0.00147 -0.00770 -0.01437 -0.02277 2.03051 A28 0.81994 -0.00099 -0.00230 -0.01638 -0.01841 0.80153 A29 1.99084 -0.00016 -0.00447 -0.00387 -0.00802 1.98282 A30 2.21441 -0.00022 -0.00418 -0.00973 -0.01372 2.20069 A31 2.19181 -0.00026 -0.00429 -0.01331 -0.01728 2.17453 A32 1.89156 0.00102 0.00604 -0.00303 0.00265 1.89422 A33 1.91274 0.00131 0.00616 -0.01741 -0.01122 1.90153 A34 0.81994 -0.00099 -0.00230 -0.01638 -0.01841 0.80153 A35 2.05328 -0.00147 -0.00770 -0.01437 -0.02277 2.03051 A36 1.45161 -0.00152 -0.00372 0.05963 0.05561 1.50722 A37 1.38854 -0.00068 -0.00685 -0.01568 -0.02257 1.36597 A38 2.09666 -0.00192 -0.00515 0.03886 0.03386 2.13052 A39 1.83700 0.00130 0.00510 0.00641 0.01243 1.84943 A40 1.15075 0.00016 0.00447 0.00387 0.00802 1.15877 A41 1.53696 0.00047 -0.00541 0.04114 0.03554 1.57250 A42 1.74803 0.00035 -0.00091 0.03562 0.03489 1.78293 A43 2.13593 0.00025 -0.00036 0.02118 0.02030 2.15622 A44 2.02684 0.00024 0.00025 0.00148 0.00064 2.02748 A45 2.07106 -0.00018 -0.00062 0.00410 0.00162 2.07268 A46 1.60463 -0.00047 0.00541 -0.04114 -0.03554 1.56909 A47 1.79887 -0.00075 0.00619 -0.05419 -0.04779 1.75108 A48 2.12692 -0.00039 -0.00013 -0.00381 -0.00510 2.12182 A49 2.14693 -0.00049 -0.00033 -0.00664 -0.00734 2.13959 A50 1.81435 -0.00059 0.00520 -0.04198 -0.03621 1.77814 A51 1.50392 -0.00038 0.00629 -0.07809 -0.07217 1.43175 A52 1.36405 0.00124 -0.00199 0.05643 0.05384 1.41790 A53 0.63448 -0.00023 0.00244 -0.03212 -0.02978 0.60470 A54 2.00879 0.00087 0.00003 0.00761 0.00719 2.01598 A55 0.94528 -0.00034 0.00445 -0.05470 -0.04977 0.89551 A56 1.87090 0.00107 0.00022 0.02504 0.02477 1.89567 D1 1.04186 0.00046 0.00165 0.02720 0.02903 1.07089 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.75437 -0.00064 0.00396 -0.06355 -0.05992 -1.81429 D4 2.81475 0.00117 0.00472 0.03925 0.04455 2.85930 D5 1.77290 0.00072 0.00306 0.01204 0.01551 1.78841 D6 0.01853 0.00008 0.00703 -0.05151 -0.04441 -0.02588 D7 0.69162 0.00058 -0.00034 0.04779 0.04815 0.73977 D8 -0.35023 0.00012 -0.00199 0.02058 0.01912 -0.33112 D9 -2.10460 -0.00052 0.00197 -0.04297 -0.04081 -2.14541 D10 1.34463 0.00023 0.00332 0.00652 0.01115 1.35578 D11 0.30277 -0.00022 0.00167 -0.02069 -0.01788 0.28489 D12 -1.45159 -0.00086 0.00563 -0.08423 -0.07780 -1.52940 D13 -0.28970 0.00128 -0.00848 0.13647 0.12807 -0.16164 D14 -1.33156 0.00083 -0.01013 0.10927 0.09904 -1.23252 D15 -3.08593 0.00019 -0.00617 0.04572 0.03911 -3.04681 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.23758 -0.00060 0.00344 -0.04496 -0.04160 -1.27918 D18 2.86464 0.00099 0.00913 -0.07673 -0.06830 2.79635 D19 0.86865 -0.00179 -0.00533 -0.07353 -0.07852 0.79013 D20 -0.70501 -0.00158 0.00078 -0.04693 -0.04623 -0.75124 D21 -1.73829 -0.00008 0.00693 -0.01579 -0.00981 -1.74810 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.18096 0.00160 0.00569 -0.03177 -0.02670 -2.20766 D24 2.10623 -0.00119 -0.00876 -0.02856 -0.03692 2.06931 D25 0.53257 -0.00097 -0.00265 -0.00196 -0.00463 0.52794 D26 -0.50072 0.00053 0.00349 0.02917 0.03179 -0.46892 D27 1.56679 0.00039 0.00101 0.04401 0.04530 1.61208 D28 -0.61417 0.00199 0.00670 0.01224 0.01860 -0.59558 D29 -2.61017 -0.00080 -0.00775 0.01544 0.00837 -2.60180 D30 2.09936 -0.00058 -0.00164 0.04204 0.04066 2.14002 D31 1.06607 0.00092 0.00450 0.07318 0.07709 1.14316 D32 2.21675 -0.00004 0.00090 -0.00098 0.00039 2.21714 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.07317 0.00007 0.00152 -0.01395 -0.01256 -2.08573 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.21675 0.00004 -0.00090 0.00098 -0.00039 -2.21714 D37 1.99326 0.00012 0.00062 -0.01296 -0.01295 1.98031 D38 -1.99326 -0.00012 -0.00062 0.01296 0.01295 -1.98031 D39 2.07317 -0.00007 -0.00152 0.01395 0.01256 2.08573 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.23758 0.00060 -0.00344 0.04496 0.04160 1.27918 D44 -1.56679 -0.00039 -0.00101 -0.04401 -0.04530 -1.61208 D45 0.50072 -0.00053 -0.00349 -0.02917 -0.03179 0.46892 D46 1.73829 0.00008 -0.00693 0.01579 0.00981 1.74810 D47 -1.06607 -0.00092 -0.00450 -0.07318 -0.07709 -1.14316 D48 -0.53257 0.00097 0.00265 0.00196 0.00463 -0.52794 D49 0.70501 0.00158 -0.00078 0.04693 0.04623 0.75124 D50 -2.09936 0.00058 0.00164 -0.04204 -0.04066 -2.14002 D51 -2.10623 0.00119 0.00876 0.02856 0.03692 -2.06931 D52 -0.86865 0.00179 0.00533 0.07353 0.07852 -0.79013 D53 2.61017 0.00080 0.00775 -0.01544 -0.00837 2.60180 D54 2.18096 -0.00160 -0.00569 0.03177 0.02670 2.20766 D55 -2.86464 -0.00099 -0.00913 0.07673 0.06830 -2.79635 D56 0.61417 -0.00199 -0.00670 -0.01224 -0.01860 0.59558 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.30277 0.00022 -0.00167 0.02069 0.01788 -0.28489 D59 1.33156 -0.00083 0.01013 -0.10927 -0.09904 1.23252 D60 -1.77290 -0.00072 -0.00306 -0.01204 -0.01551 -1.78841 D61 0.35023 -0.00012 0.00199 -0.02058 -0.01912 0.33112 D62 -1.04186 -0.00046 -0.00165 -0.02720 -0.02903 -1.07089 D63 -1.34463 -0.00023 -0.00332 -0.00652 -0.01115 -1.35578 D64 0.28970 -0.00128 0.00848 -0.13647 -0.12807 0.16164 D65 -2.81475 -0.00117 -0.00472 -0.03925 -0.04455 -2.85930 D66 -0.69162 -0.00058 0.00034 -0.04779 -0.04815 -0.73977 D67 1.75437 0.00064 -0.00396 0.06355 0.05992 1.81429 D68 1.45159 0.00086 -0.00563 0.08423 0.07780 1.52940 D69 3.08593 -0.00019 0.00617 -0.04572 -0.03911 3.04681 D70 -0.01853 -0.00008 -0.00703 0.05151 0.04441 0.02588 D71 2.10460 0.00052 -0.00197 0.04297 0.04081 2.14541 Item Value Threshold Converged? Maximum Force 0.009411 0.000450 NO RMS Force 0.001750 0.000300 NO Maximum Displacement 0.195605 0.001800 NO RMS Displacement 0.033794 0.001200 NO Predicted change in Energy=-5.554711D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191944 1.198950 -1.423279 2 6 0 0.416992 0.026781 -1.421025 3 6 0 -0.183359 -1.231013 -0.811910 4 6 0 -0.183359 -1.231013 0.811910 5 6 0 0.416992 0.026781 1.421025 6 6 0 -0.191944 1.198950 1.423279 7 1 0 0.330539 2.128094 -1.621509 8 1 0 1.482920 -0.011410 -1.650741 9 1 0 1.482920 -0.011410 1.650741 10 1 0 -1.229762 1.301699 1.116925 11 1 0 0.330539 2.128094 1.621509 12 1 0 -1.229762 1.301699 -1.116925 13 1 0 0.322080 -2.107350 -1.234355 14 1 0 -1.233526 -1.305708 -1.128677 15 1 0 -1.233526 -1.305708 1.128677 16 1 0 0.322080 -2.107350 1.234355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320904 0.000000 3 C 2.505707 1.521015 0.000000 4 C 3.301646 2.632198 1.623821 0.000000 5 C 3.136056 2.842050 2.632198 1.521015 0.000000 6 C 2.846557 3.136056 3.301646 2.505707 1.320904 7 H 1.084248 2.112625 3.493300 4.179620 3.698649 8 H 2.078913 1.091069 2.228801 3.213809 3.251678 9 H 3.704016 3.251678 3.213809 2.228801 1.091069 10 H 2.745953 3.283048 3.351119 2.757286 2.104682 11 H 3.225993 3.698649 4.179620 3.493300 2.112625 12 H 1.086957 2.104682 2.757286 3.351119 3.283048 13 H 3.351348 2.144381 1.096309 2.282682 3.408015 14 H 2.728551 2.141308 1.099442 2.207784 3.316733 15 H 3.724336 3.316733 2.207784 1.099442 2.141308 16 H 4.273038 3.408015 2.282682 1.096309 2.144381 6 7 8 9 10 6 C 0.000000 7 H 3.225993 0.000000 8 H 3.704016 2.430291 0.000000 9 H 2.078913 4.075914 3.301482 0.000000 10 H 1.086957 3.258295 4.091806 3.060696 0.000000 11 H 1.084248 3.243018 4.075914 2.430291 1.836320 12 H 2.745953 1.836320 3.060696 4.091806 2.233851 13 H 4.273038 4.253110 2.431850 3.750239 4.422482 14 H 3.724336 3.805283 3.053987 4.096273 3.441121 15 H 2.728551 4.669135 4.096273 3.053987 2.607436 16 H 3.351348 5.108328 3.750239 2.431850 3.747482 11 12 13 14 15 11 H 0.000000 12 H 3.258295 0.000000 13 H 5.108328 3.747482 0.000000 14 H 4.669135 2.607436 1.753199 0.000000 15 H 3.805283 3.441121 2.940487 2.257355 0.000000 16 H 4.253110 4.422482 2.468710 2.940487 1.753199 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184328 -1.200755 1.423279 2 6 0 0.420462 -0.026442 1.421025 3 6 0 -0.184328 1.229223 0.811910 4 6 0 -0.184328 1.229223 -0.811910 5 6 0 0.420462 -0.026442 -1.421025 6 6 0 -0.184328 -1.200755 -1.423279 7 1 0 0.341434 -2.128048 1.621509 8 1 0 1.486249 0.015515 1.650741 9 1 0 1.486249 0.015515 -1.650741 10 1 0 -1.221776 -1.307171 -1.116925 11 1 0 0.341434 -2.128048 -1.621509 12 1 0 -1.221776 -1.307171 1.116925 13 1 0 0.318011 2.107340 1.234355 14 1 0 -1.234753 1.300207 1.128677 15 1 0 -1.234753 1.300207 -1.128677 16 1 0 0.318011 2.107340 -1.234355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4859631 3.3989505 2.2198297 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 224.9826748066 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758159. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.583444656 A.U. after 12 cycles Convg = 0.4571D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.007515774 0.011931034 -0.004168985 2 6 0.006869824 -0.018196661 0.009035073 3 6 -0.000838113 0.007913127 -0.001912250 4 6 -0.000838113 0.007913127 0.001912250 5 6 0.006869824 -0.018196661 -0.009035073 6 6 -0.007515774 0.011931034 0.004168985 7 1 0.000378152 0.000897397 -0.006931931 8 1 -0.000460385 -0.000557619 -0.001726611 9 1 -0.000460385 -0.000557619 0.001726611 10 1 -0.000902602 -0.000113404 0.002869208 11 1 0.000378152 0.000897397 0.006931931 12 1 -0.000902602 -0.000113404 -0.002869208 13 1 0.000504446 -0.001662738 0.006494841 14 1 0.001964454 -0.000211135 0.001639708 15 1 0.001964454 -0.000211135 -0.001639708 16 1 0.000504446 -0.001662738 -0.006494841 ------------------------------------------------------------------- Cartesian Forces: Max 0.018196661 RMS 0.005973893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015005500 RMS 0.002124306 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -4.29D-03 DEPred=-5.55D-03 R= 7.72D-01 SS= 1.41D+00 RLast= 7.33D-01 DXNew= 3.3941D+00 2.1993D+00 Trust test= 7.72D-01 RLast= 7.33D-01 DXMaxT set to 2.20D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00490 0.01662 0.02231 0.02797 0.02808 Eigenvalues --- 0.03255 0.03462 0.03530 0.04283 0.04375 Eigenvalues --- 0.04888 0.05043 0.05678 0.06244 0.06492 Eigenvalues --- 0.06534 0.08010 0.09855 0.10858 0.12100 Eigenvalues --- 0.12585 0.13994 0.14051 0.14832 0.14858 Eigenvalues --- 0.15363 0.15530 0.16105 0.25172 0.26614 Eigenvalues --- 0.27258 0.28660 0.30204 0.31382 0.31765 Eigenvalues --- 0.34135 0.35604 0.36434 0.37531 0.38831 Eigenvalues --- 0.43146 0.49223 RFO step: Lambda=-4.83084250D-03 EMin= 4.90139186D-03 Quartic linear search produced a step of 0.26680. Iteration 1 RMS(Cart)= 0.02207853 RMS(Int)= 0.00266368 Iteration 2 RMS(Cart)= 0.00173013 RMS(Int)= 0.00032930 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00032928 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032928 ClnCor: largest displacement from symmetrization is 3.58D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49615 0.01501 -0.00253 0.04862 0.04608 2.54222 R2 5.37921 0.00089 0.06828 0.08986 0.15853 5.53774 R3 2.04893 0.00080 -0.00006 0.00692 0.00642 2.05535 R4 5.18910 0.00187 0.02785 0.06784 0.09580 5.28490 R5 6.09624 0.00384 0.08013 0.14953 0.22984 6.32608 R6 2.05405 -0.00003 0.00054 0.00540 0.00589 2.05994 R7 2.87430 -0.00679 0.00229 -0.01089 -0.00876 2.86555 R8 5.37070 -0.00254 0.02078 -0.02000 0.00052 5.37122 R9 2.06182 -0.00007 0.00048 0.00163 0.00211 2.06393 R10 3.06858 -0.00034 0.03016 -0.02915 0.00088 3.06946 R11 2.07172 0.00014 -0.00095 -0.00626 -0.00732 2.06440 R12 2.07764 -0.00128 -0.00103 -0.00555 -0.00652 2.07112 R13 4.17211 -0.00132 0.01549 -0.02267 -0.00730 4.16481 R14 4.31364 -0.00286 0.03762 -0.04492 -0.00726 4.30638 R15 2.87430 -0.00679 0.00229 -0.01089 -0.00876 2.86555 R16 4.31364 -0.00286 0.03762 -0.04492 -0.00726 4.30638 R17 4.17211 -0.00132 0.01549 -0.02267 -0.00730 4.16481 R18 2.07764 -0.00128 -0.00103 -0.00555 -0.00652 2.07112 R19 2.07172 0.00014 -0.00095 -0.00626 -0.00732 2.06440 R20 2.49615 0.01501 -0.00253 0.04862 0.04608 2.54222 R21 2.06182 -0.00007 0.00048 0.00163 0.00211 2.06393 R22 6.09624 0.00384 0.08013 0.14953 0.22984 6.32608 R23 2.05405 -0.00003 0.00054 0.00540 0.00589 2.05994 R24 2.04893 0.00080 -0.00006 0.00692 0.00642 2.05535 R25 5.18910 0.00187 0.02785 0.06784 0.09580 5.28490 A1 1.56909 -0.00068 -0.00948 -0.02197 -0.03105 1.53804 A2 2.13959 0.00002 -0.00196 -0.00258 -0.00468 2.13491 A3 1.77814 -0.00054 -0.00966 -0.02221 -0.03119 1.74695 A4 1.75108 -0.00073 -0.01275 -0.02711 -0.03957 1.71151 A5 2.12182 0.00031 -0.00136 -0.00504 -0.00698 2.11484 A6 1.89567 0.00115 0.00661 0.03025 0.03653 1.93220 A7 1.41790 0.00164 0.01437 0.04412 0.05804 1.47593 A8 2.01598 -0.00020 0.00192 0.00795 0.00971 2.02569 A9 0.60470 -0.00032 -0.00795 -0.01216 -0.02009 0.58460 A10 0.89551 0.00060 -0.01328 -0.00253 -0.01581 0.87969 A11 1.43175 0.00025 -0.01926 -0.01199 -0.03162 1.40013 A12 2.15622 -0.00033 0.00542 0.00083 0.00552 2.16174 A13 1.57250 0.00068 0.00948 0.02197 0.03105 1.60355 A14 2.07268 0.00031 0.00043 0.00407 0.00298 2.07566 A15 1.15877 -0.00061 0.00214 -0.00339 -0.00127 1.15750 A16 2.02748 0.00015 0.00017 0.00427 0.00383 2.03131 A17 1.78293 0.00032 0.00931 0.01626 0.02553 1.80846 A18 1.98282 0.00061 -0.00214 0.00339 0.00127 1.98409 A19 1.90153 0.00155 -0.00299 -0.00339 -0.00642 1.89510 A20 1.89422 -0.00032 0.00071 -0.00546 -0.00496 1.88926 A21 2.17453 0.00046 -0.00461 0.00238 -0.00223 2.17231 A22 2.20069 0.00123 -0.00366 0.00082 -0.00287 2.19782 A23 1.84943 0.00015 0.00332 0.01206 0.01540 1.86483 A24 2.13052 -0.00215 0.00904 -0.00321 0.00586 2.13638 A25 1.50722 -0.00272 0.01484 -0.01613 -0.00133 1.50589 A26 1.36597 0.00007 -0.00602 0.00398 -0.00198 1.36398 A27 2.03051 -0.00025 -0.00608 0.01089 0.00461 2.03512 A28 0.80153 0.00025 -0.00491 0.00840 0.00352 0.80505 A29 1.98282 0.00061 -0.00214 0.00339 0.00127 1.98409 A30 2.20069 0.00123 -0.00366 0.00082 -0.00287 2.19782 A31 2.17453 0.00046 -0.00461 0.00238 -0.00223 2.17231 A32 1.89422 -0.00032 0.00071 -0.00546 -0.00496 1.88926 A33 1.90153 0.00155 -0.00299 -0.00339 -0.00642 1.89510 A34 0.80153 0.00025 -0.00491 0.00840 0.00352 0.80505 A35 2.03051 -0.00025 -0.00608 0.01089 0.00461 2.03512 A36 1.50722 -0.00272 0.01484 -0.01613 -0.00133 1.50589 A37 1.36597 0.00007 -0.00602 0.00398 -0.00198 1.36398 A38 2.13052 -0.00215 0.00904 -0.00321 0.00586 2.13638 A39 1.84943 0.00015 0.00332 0.01206 0.01540 1.86483 A40 1.15877 -0.00061 0.00214 -0.00339 -0.00127 1.15750 A41 1.57250 0.00068 0.00948 0.02197 0.03105 1.60355 A42 1.78293 0.00032 0.00931 0.01626 0.02553 1.80846 A43 2.15622 -0.00033 0.00542 0.00083 0.00552 2.16174 A44 2.02748 0.00015 0.00017 0.00427 0.00383 2.03131 A45 2.07268 0.00031 0.00043 0.00407 0.00298 2.07566 A46 1.56909 -0.00068 -0.00948 -0.02197 -0.03105 1.53804 A47 1.75108 -0.00073 -0.01275 -0.02711 -0.03957 1.71151 A48 2.12182 0.00031 -0.00136 -0.00504 -0.00698 2.11484 A49 2.13959 0.00002 -0.00196 -0.00258 -0.00468 2.13491 A50 1.77814 -0.00054 -0.00966 -0.02221 -0.03119 1.74695 A51 1.43175 0.00025 -0.01926 -0.01199 -0.03162 1.40013 A52 1.41790 0.00164 0.01437 0.04412 0.05804 1.47593 A53 0.60470 -0.00032 -0.00795 -0.01216 -0.02009 0.58460 A54 2.01598 -0.00020 0.00192 0.00795 0.00971 2.02569 A55 0.89551 0.00060 -0.01328 -0.00253 -0.01581 0.87969 A56 1.89567 0.00115 0.00661 0.03025 0.03653 1.93220 D1 1.07089 -0.00014 0.00775 0.01203 0.01975 1.09064 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.81429 -0.00079 -0.01599 -0.03168 -0.04786 -1.86215 D4 2.85930 0.00117 0.01188 0.03849 0.05068 2.90998 D5 1.78841 0.00131 0.00414 0.02646 0.03093 1.81934 D6 -0.02588 0.00052 -0.01185 -0.00522 -0.01693 -0.04281 D7 0.73977 0.00008 0.01285 0.01888 0.03181 0.77158 D8 -0.33112 0.00022 0.00510 0.00685 0.01206 -0.31906 D9 -2.14541 -0.00057 -0.01089 -0.02482 -0.03579 -2.18120 D10 1.35578 -0.00034 0.00297 0.00316 0.00699 1.36277 D11 0.28489 -0.00020 -0.00477 -0.00887 -0.01277 0.27213 D12 -1.52940 -0.00099 -0.02076 -0.04055 -0.06062 -1.59002 D13 -0.16164 -0.00024 0.03417 0.03452 0.06865 -0.09298 D14 -1.23252 -0.00010 0.02642 0.02249 0.04890 -1.18362 D15 -3.04681 -0.00089 0.01044 -0.00919 0.00105 -3.04577 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.27918 -0.00064 -0.01110 -0.02670 -0.03773 -1.31691 D18 2.79635 0.00026 -0.01822 -0.01285 -0.03112 2.76522 D19 0.79013 -0.00057 -0.02095 -0.02240 -0.04327 0.74686 D20 -0.75124 -0.00059 -0.01233 -0.02444 -0.03673 -0.78797 D21 -1.74810 -0.00153 -0.00262 -0.03653 -0.03930 -1.78741 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.20766 0.00089 -0.00712 0.01385 0.00661 -2.20105 D24 2.06931 0.00007 -0.00985 0.00430 -0.00554 2.06377 D25 0.52794 0.00005 -0.00124 0.00227 0.00100 0.52894 D26 -0.46892 -0.00089 0.00848 -0.00983 -0.00157 -0.47049 D27 1.61208 0.00002 0.01208 0.01595 0.02818 1.64026 D28 -0.59558 0.00092 0.00496 0.02981 0.03479 -0.56079 D29 -2.60180 0.00009 0.00223 0.02025 0.02264 -2.57915 D30 2.14002 0.00007 0.01085 0.01822 0.02918 2.16921 D31 1.14316 -0.00087 0.02057 0.00613 0.02661 1.16977 D32 2.21714 -0.00055 0.00010 -0.00995 -0.00993 2.20722 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.08573 -0.00053 -0.00335 -0.01166 -0.01547 -2.10120 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.21714 0.00055 -0.00010 0.00995 0.00993 -2.20722 D37 1.98031 0.00002 -0.00345 -0.00171 -0.00554 1.97477 D38 -1.98031 -0.00002 0.00345 0.00171 0.00554 -1.97477 D39 2.08573 0.00053 0.00335 0.01166 0.01547 2.10120 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.27918 0.00064 0.01110 0.02670 0.03773 1.31691 D44 -1.61208 -0.00002 -0.01208 -0.01595 -0.02818 -1.64026 D45 0.46892 0.00089 -0.00848 0.00983 0.00157 0.47049 D46 1.74810 0.00153 0.00262 0.03653 0.03930 1.78741 D47 -1.14316 0.00087 -0.02057 -0.00613 -0.02661 -1.16977 D48 -0.52794 -0.00005 0.00124 -0.00227 -0.00100 -0.52894 D49 0.75124 0.00059 0.01233 0.02444 0.03673 0.78797 D50 -2.14002 -0.00007 -0.01085 -0.01822 -0.02918 -2.16921 D51 -2.06931 -0.00007 0.00985 -0.00430 0.00554 -2.06377 D52 -0.79013 0.00057 0.02095 0.02240 0.04327 -0.74686 D53 2.60180 -0.00009 -0.00223 -0.02025 -0.02264 2.57915 D54 2.20766 -0.00089 0.00712 -0.01385 -0.00661 2.20105 D55 -2.79635 -0.00026 0.01822 0.01285 0.03112 -2.76522 D56 0.59558 -0.00092 -0.00496 -0.02981 -0.03479 0.56079 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.28489 0.00020 0.00477 0.00887 0.01277 -0.27213 D59 1.23252 0.00010 -0.02642 -0.02249 -0.04890 1.18362 D60 -1.78841 -0.00131 -0.00414 -0.02646 -0.03093 -1.81934 D61 0.33112 -0.00022 -0.00510 -0.00685 -0.01206 0.31906 D62 -1.07089 0.00014 -0.00775 -0.01203 -0.01975 -1.09064 D63 -1.35578 0.00034 -0.00297 -0.00316 -0.00699 -1.36277 D64 0.16164 0.00024 -0.03417 -0.03452 -0.06865 0.09298 D65 -2.85930 -0.00117 -0.01188 -0.03849 -0.05068 -2.90998 D66 -0.73977 -0.00008 -0.01285 -0.01888 -0.03181 -0.77158 D67 1.81429 0.00079 0.01599 0.03168 0.04786 1.86215 D68 1.52940 0.00099 0.02076 0.04055 0.06062 1.59002 D69 3.04681 0.00089 -0.01044 0.00919 -0.00105 3.04577 D70 0.02588 -0.00052 0.01185 0.00522 0.01693 0.04281 D71 2.14541 0.00057 0.01089 0.02482 0.03579 2.18120 Item Value Threshold Converged? Maximum Force 0.015006 0.000450 NO RMS Force 0.002124 0.000300 NO Maximum Displacement 0.167688 0.001800 NO RMS Displacement 0.023595 0.001200 NO Predicted change in Energy=-2.814688D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201449 1.206767 -1.465224 2 6 0 0.424439 0.016759 -1.421163 3 6 0 -0.179826 -1.233589 -0.812144 4 6 0 -0.179826 -1.233589 0.812144 5 6 0 0.424439 0.016759 1.421163 6 6 0 -0.201449 1.206767 1.465224 7 1 0 0.319921 2.129325 -1.710245 8 1 0 1.484790 -0.032276 -1.678298 9 1 0 1.484790 -0.032276 1.678298 10 1 0 -1.233698 1.314049 1.131733 11 1 0 0.319921 2.129325 1.710245 12 1 0 -1.233698 1.314049 -1.131733 13 1 0 0.328009 -2.105307 -1.231217 14 1 0 -1.228245 -1.295685 -1.125442 15 1 0 -1.228245 -1.295685 1.125442 16 1 0 0.328009 -2.105307 1.231217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345286 0.000000 3 C 2.526325 1.516381 0.000000 4 C 3.337995 2.629861 1.624288 0.000000 5 C 3.184192 2.842325 2.629861 1.516381 0.000000 6 C 2.930447 3.184192 3.337995 2.526325 1.345286 7 H 1.087646 2.134812 3.516464 4.233365 3.778832 8 H 2.103337 1.092184 2.228076 3.227444 3.276187 9 H 3.776288 3.276187 3.227444 2.228076 1.092184 10 H 2.796646 3.309026 3.373390 2.775471 2.125123 11 H 3.347617 3.778832 4.233365 3.516464 2.134812 12 H 1.090075 2.125123 2.775471 3.373390 3.309026 13 H 3.362278 2.132731 1.092433 2.278840 3.398173 14 H 2.726175 2.131039 1.095990 2.203923 3.307427 15 H 3.745414 3.307427 2.203923 1.095990 2.131039 16 H 4.303597 3.398173 2.278840 1.092433 2.132731 6 7 8 9 10 6 C 0.000000 7 H 3.347617 0.000000 8 H 3.776288 2.455699 0.000000 9 H 2.103337 4.184694 3.356595 0.000000 10 H 1.090075 3.339947 4.135098 3.082450 0.000000 11 H 1.087646 3.420491 4.184694 2.455699 1.847453 12 H 2.796646 1.847453 3.082450 4.135098 2.263465 13 H 4.303597 4.261647 2.415673 3.755113 4.440096 14 H 3.745414 3.803880 3.043421 4.100941 3.450446 15 H 2.726175 4.708358 4.100941 3.043421 2.609747 16 H 3.362278 5.156003 3.755113 2.415673 3.760427 11 12 13 14 15 11 H 0.000000 12 H 3.339947 0.000000 13 H 5.156003 3.760427 0.000000 14 H 4.708358 2.609747 1.757442 0.000000 15 H 3.803880 3.450446 2.937900 2.250884 0.000000 16 H 4.261647 4.440096 2.462434 2.937900 1.757442 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187676 -1.210663 1.465224 2 6 0 0.427644 -0.015157 1.421163 3 6 0 -0.187676 1.229789 0.812144 4 6 0 -0.187676 1.229789 -0.812144 5 6 0 0.427644 -0.015157 -1.421163 6 6 0 -0.187676 -1.210663 -1.465224 7 1 0 0.341847 -2.128565 1.710245 8 1 0 1.487518 0.043272 1.678298 9 1 0 1.487518 0.043272 -1.678298 10 1 0 -1.218934 -1.327086 -1.131733 11 1 0 0.341847 -2.128565 -1.710245 12 1 0 -1.218934 -1.327086 1.131733 13 1 0 0.312416 2.105972 1.231217 14 1 0 -1.236604 1.282593 1.125442 15 1 0 -1.236604 1.282593 -1.125442 16 1 0 0.312416 2.105972 -1.231217 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4540247 3.3110223 2.1782373 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 223.5244916635 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758173. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.586452653 A.U. after 12 cycles Convg = 0.6240D-08 -V/T = 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.005971555 -0.011365893 -0.000790788 2 6 -0.005670694 0.007837675 0.003846181 3 6 0.000059881 0.010441297 0.002293179 4 6 0.000059881 0.010441297 -0.002293179 5 6 -0.005670694 0.007837675 -0.003846181 6 6 0.005971555 -0.011365893 0.000790788 7 1 -0.000906100 -0.001590125 -0.005363567 8 1 -0.001414485 0.000476905 -0.000903576 9 1 -0.001414485 0.000476905 0.000903576 10 1 0.001092347 -0.000298561 0.004241836 11 1 -0.000906100 -0.001590125 0.005363567 12 1 0.001092347 -0.000298561 -0.004241836 13 1 0.000513929 -0.003985572 0.005273323 14 1 0.000353567 -0.001515726 0.000711385 15 1 0.000353567 -0.001515726 -0.000711385 16 1 0.000513929 -0.003985572 -0.005273323 ------------------------------------------------------------------- Cartesian Forces: Max 0.011365893 RMS 0.004515959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014555662 RMS 0.002031802 Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -3.01D-03 DEPred=-2.81D-03 R= 1.07D+00 SS= 1.41D+00 RLast= 4.91D-01 DXNew= 3.6987D+00 1.4742D+00 Trust test= 1.07D+00 RLast= 4.91D-01 DXMaxT set to 2.20D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.01673 0.02209 0.02805 0.02965 Eigenvalues --- 0.03230 0.03404 0.03562 0.03727 0.04406 Eigenvalues --- 0.04818 0.05103 0.05113 0.05958 0.06546 Eigenvalues --- 0.06674 0.08166 0.09729 0.10750 0.11967 Eigenvalues --- 0.12493 0.13986 0.14365 0.14600 0.14718 Eigenvalues --- 0.15390 0.15645 0.16089 0.25048 0.27154 Eigenvalues --- 0.27336 0.28688 0.30524 0.31204 0.32981 Eigenvalues --- 0.34177 0.36434 0.36672 0.38879 0.43171 Eigenvalues --- 0.43525 0.73986 RFO step: Lambda=-4.59099697D-03 EMin= 2.99547945D-03 Quartic linear search produced a step of 0.32727. Iteration 1 RMS(Cart)= 0.02617652 RMS(Int)= 0.00970396 Iteration 2 RMS(Cart)= 0.00629887 RMS(Int)= 0.00041575 Iteration 3 RMS(Cart)= 0.00003091 RMS(Int)= 0.00041387 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00041387 ClnCor: largest displacement from symmetrization is 2.40D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54222 -0.01456 0.01508 -0.02912 -0.01401 2.52821 R2 5.53774 0.00066 0.05188 0.16655 0.21797 5.75571 R3 2.05535 -0.00126 0.00210 -0.00249 -0.00057 2.05478 R4 5.28490 0.00187 0.03135 0.11426 0.14624 5.43113 R5 6.32608 0.00252 0.07522 0.22820 0.30310 6.62918 R6 2.05994 -0.00204 0.00193 -0.00528 -0.00375 2.05620 R7 2.86555 -0.00478 -0.00287 0.00400 0.00116 2.86671 R8 5.37122 -0.00143 0.00017 -0.00348 -0.00296 5.36826 R9 2.06393 -0.00118 0.00069 -0.00393 -0.00324 2.06069 R10 3.06946 -0.00123 0.00029 -0.05665 -0.05628 3.01318 R11 2.06440 0.00183 -0.00240 0.00249 -0.00009 2.06430 R12 2.07112 0.00013 -0.00213 -0.00199 -0.00416 2.06696 R13 4.16481 -0.00100 -0.00239 -0.03782 -0.04018 4.12463 R14 4.30638 -0.00232 -0.00238 -0.05486 -0.05716 4.24922 R15 2.86555 -0.00478 -0.00287 0.00400 0.00116 2.86671 R16 4.30638 -0.00232 -0.00238 -0.05486 -0.05716 4.24922 R17 4.16481 -0.00100 -0.00239 -0.03782 -0.04018 4.12463 R18 2.07112 0.00013 -0.00213 -0.00199 -0.00416 2.06696 R19 2.06440 0.00183 -0.00240 0.00249 -0.00009 2.06430 R20 2.54222 -0.01456 0.01508 -0.02912 -0.01401 2.52821 R21 2.06393 -0.00118 0.00069 -0.00393 -0.00324 2.06069 R22 6.32608 0.00252 0.07522 0.22820 0.30310 6.62918 R23 2.05994 -0.00204 0.00193 -0.00528 -0.00375 2.05620 R24 2.05535 -0.00126 0.00210 -0.00249 -0.00057 2.05478 R25 5.28490 0.00187 0.03135 0.11426 0.14624 5.43113 A1 1.53804 -0.00060 -0.01016 -0.03384 -0.04394 1.49409 A2 2.13491 -0.00020 -0.00153 0.00316 0.00194 2.13686 A3 1.74695 -0.00063 -0.01021 -0.03261 -0.04243 1.70452 A4 1.71151 -0.00087 -0.01295 -0.04106 -0.05415 1.65736 A5 2.11484 0.00046 -0.00228 0.00045 -0.00213 2.11271 A6 1.93220 0.00109 0.01195 0.02788 0.04009 1.97228 A7 1.47593 0.00190 0.01899 0.05639 0.07521 1.55114 A8 2.02569 -0.00008 0.00318 -0.00569 -0.00283 2.02286 A9 0.58460 -0.00081 -0.00658 -0.02621 -0.03231 0.55229 A10 0.87969 0.00113 -0.00518 -0.00732 -0.01253 0.86717 A11 1.40013 0.00034 -0.01035 -0.03101 -0.04119 1.35894 A12 2.16174 -0.00036 0.00181 0.00033 0.00159 2.16333 A13 1.60355 0.00060 0.01016 0.03384 0.04394 1.64750 A14 2.07566 -0.00016 0.00097 0.00251 0.00142 2.07708 A15 1.15750 -0.00070 -0.00041 -0.00952 -0.01000 1.14751 A16 2.03131 0.00058 0.00125 0.00582 0.00653 2.03784 A17 1.80846 0.00033 0.00836 0.01992 0.02807 1.83653 A18 1.98409 0.00070 0.00041 0.00952 0.01000 1.99409 A19 1.89510 0.00192 -0.00210 -0.00200 -0.00415 1.89095 A20 1.88926 0.00013 -0.00162 -0.00927 -0.01094 1.87832 A21 2.17231 0.00090 -0.00073 0.00903 0.00836 2.18067 A22 2.19782 0.00166 -0.00094 0.01174 0.01079 2.20861 A23 1.86483 -0.00093 0.00504 -0.00397 0.00099 1.86582 A24 2.13638 -0.00262 0.00192 -0.00387 -0.00195 2.13443 A25 1.50589 -0.00300 -0.00043 -0.01216 -0.01261 1.49328 A26 1.36398 -0.00017 -0.00065 0.00623 0.00562 1.36960 A27 2.03512 -0.00060 0.00151 0.00983 0.01132 2.04644 A28 0.80505 0.00046 0.00115 0.00832 0.00949 0.81454 A29 1.98409 0.00070 0.00041 0.00952 0.01000 1.99409 A30 2.19782 0.00166 -0.00094 0.01174 0.01079 2.20861 A31 2.17231 0.00090 -0.00073 0.00903 0.00836 2.18067 A32 1.88926 0.00013 -0.00162 -0.00927 -0.01094 1.87832 A33 1.89510 0.00192 -0.00210 -0.00200 -0.00415 1.89095 A34 0.80505 0.00046 0.00115 0.00832 0.00949 0.81454 A35 2.03512 -0.00060 0.00151 0.00983 0.01132 2.04644 A36 1.50589 -0.00300 -0.00043 -0.01216 -0.01261 1.49328 A37 1.36398 -0.00017 -0.00065 0.00623 0.00562 1.36960 A38 2.13638 -0.00262 0.00192 -0.00387 -0.00195 2.13443 A39 1.86483 -0.00093 0.00504 -0.00397 0.00099 1.86582 A40 1.15750 -0.00070 -0.00041 -0.00952 -0.01000 1.14751 A41 1.60355 0.00060 0.01016 0.03384 0.04394 1.64750 A42 1.80846 0.00033 0.00836 0.01992 0.02807 1.83653 A43 2.16174 -0.00036 0.00181 0.00033 0.00159 2.16333 A44 2.03131 0.00058 0.00125 0.00582 0.00653 2.03784 A45 2.07566 -0.00016 0.00097 0.00251 0.00142 2.07708 A46 1.53804 -0.00060 -0.01016 -0.03384 -0.04394 1.49409 A47 1.71151 -0.00087 -0.01295 -0.04106 -0.05415 1.65736 A48 2.11484 0.00046 -0.00228 0.00045 -0.00213 2.11271 A49 2.13491 -0.00020 -0.00153 0.00316 0.00194 2.13686 A50 1.74695 -0.00063 -0.01021 -0.03261 -0.04243 1.70452 A51 1.40013 0.00034 -0.01035 -0.03101 -0.04119 1.35894 A52 1.47593 0.00190 0.01899 0.05639 0.07521 1.55114 A53 0.58460 -0.00081 -0.00658 -0.02621 -0.03231 0.55229 A54 2.02569 -0.00008 0.00318 -0.00569 -0.00283 2.02286 A55 0.87969 0.00113 -0.00518 -0.00732 -0.01253 0.86717 A56 1.93220 0.00109 0.01195 0.02788 0.04009 1.97228 D1 1.09064 -0.00031 0.00646 0.01308 0.01910 1.10974 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.86215 -0.00071 -0.01566 -0.04346 -0.05959 -1.92174 D4 2.90998 0.00101 0.01659 0.04023 0.05697 2.96695 D5 1.81934 0.00132 0.01012 0.02715 0.03788 1.85722 D6 -0.04281 0.00061 -0.00554 -0.01631 -0.02172 -0.06453 D7 0.77158 0.00023 0.01041 0.02928 0.03902 0.81060 D8 -0.31906 0.00054 0.00395 0.01621 0.01992 -0.29913 D9 -2.18120 -0.00017 -0.01171 -0.02726 -0.03967 -2.22087 D10 1.36277 -0.00068 0.00229 -0.00143 0.00161 1.36438 D11 0.27213 -0.00037 -0.00418 -0.01451 -0.01749 0.25464 D12 -1.59002 -0.00108 -0.01984 -0.05797 -0.07708 -1.66710 D13 -0.09298 -0.00060 0.02247 0.05918 0.08192 -0.01106 D14 -1.18362 -0.00029 0.01600 0.04611 0.06282 -1.12080 D15 -3.04577 -0.00100 0.00034 0.00264 0.00323 -3.04254 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.31691 -0.00048 -0.01235 -0.03806 -0.05049 -1.36740 D18 2.76522 0.00001 -0.01019 -0.03772 -0.04803 2.71720 D19 0.74686 0.00003 -0.01416 -0.02706 -0.04131 0.70554 D20 -0.78797 -0.00013 -0.01202 -0.03135 -0.04340 -0.83137 D21 -1.78741 -0.00167 -0.01286 -0.04994 -0.06309 -1.85050 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.20105 0.00049 0.00216 0.00033 0.00246 -2.19859 D24 2.06377 0.00051 -0.00181 0.01099 0.00918 2.07295 D25 0.52894 0.00035 0.00033 0.00670 0.00709 0.53603 D26 -0.47049 -0.00119 -0.00051 -0.01188 -0.01260 -0.48310 D27 1.64026 -0.00016 0.00922 0.01686 0.02608 1.66635 D28 -0.56079 0.00033 0.01139 0.01719 0.02855 -0.53224 D29 -2.57915 0.00034 0.00741 0.02785 0.03526 -2.54389 D30 2.16921 0.00019 0.00955 0.02356 0.03317 2.20238 D31 1.16977 -0.00135 0.00871 0.00497 0.01348 1.18325 D32 2.20722 -0.00053 -0.00325 -0.01457 -0.01805 2.18917 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.10120 -0.00007 -0.00506 -0.01636 -0.02228 -2.12348 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.20722 0.00053 0.00325 0.01457 0.01805 -2.18917 D37 1.97477 0.00045 -0.00181 -0.00179 -0.00423 1.97054 D38 -1.97477 -0.00045 0.00181 0.00179 0.00423 -1.97054 D39 2.10120 0.00007 0.00506 0.01636 0.02228 2.12348 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.31691 0.00048 0.01235 0.03806 0.05049 1.36740 D44 -1.64026 0.00016 -0.00922 -0.01686 -0.02608 -1.66635 D45 0.47049 0.00119 0.00051 0.01188 0.01260 0.48310 D46 1.78741 0.00167 0.01286 0.04994 0.06309 1.85050 D47 -1.16977 0.00135 -0.00871 -0.00497 -0.01348 -1.18325 D48 -0.52894 -0.00035 -0.00033 -0.00670 -0.00709 -0.53603 D49 0.78797 0.00013 0.01202 0.03135 0.04340 0.83137 D50 -2.16921 -0.00019 -0.00955 -0.02356 -0.03317 -2.20238 D51 -2.06377 -0.00051 0.00181 -0.01099 -0.00918 -2.07295 D52 -0.74686 -0.00003 0.01416 0.02706 0.04131 -0.70554 D53 2.57915 -0.00034 -0.00741 -0.02785 -0.03526 2.54389 D54 2.20105 -0.00049 -0.00216 -0.00033 -0.00246 2.19859 D55 -2.76522 -0.00001 0.01019 0.03772 0.04803 -2.71720 D56 0.56079 -0.00033 -0.01139 -0.01719 -0.02855 0.53224 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.27213 0.00037 0.00418 0.01451 0.01749 -0.25464 D59 1.18362 0.00029 -0.01600 -0.04611 -0.06282 1.12080 D60 -1.81934 -0.00132 -0.01012 -0.02715 -0.03788 -1.85722 D61 0.31906 -0.00054 -0.00395 -0.01621 -0.01992 0.29913 D62 -1.09064 0.00031 -0.00646 -0.01308 -0.01910 -1.10974 D63 -1.36277 0.00068 -0.00229 0.00143 -0.00161 -1.36438 D64 0.09298 0.00060 -0.02247 -0.05918 -0.08192 0.01106 D65 -2.90998 -0.00101 -0.01659 -0.04023 -0.05697 -2.96695 D66 -0.77158 -0.00023 -0.01041 -0.02928 -0.03902 -0.81060 D67 1.86215 0.00071 0.01566 0.04346 0.05959 1.92174 D68 1.59002 0.00108 0.01984 0.05797 0.07708 1.66710 D69 3.04577 0.00100 -0.00034 -0.00264 -0.00323 3.04254 D70 0.04281 -0.00061 0.00554 0.01631 0.02172 0.06453 D71 2.18120 0.00017 0.01171 0.02726 0.03967 2.22087 Item Value Threshold Converged? Maximum Force 0.014556 0.000450 NO RMS Force 0.002032 0.000300 NO Maximum Displacement 0.218932 0.001800 NO RMS Displacement 0.031439 0.001200 NO Predicted change in Energy=-2.945246D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204310 1.193220 -1.522896 2 6 0 0.431030 0.020301 -1.420380 3 6 0 -0.178031 -1.221487 -0.797253 4 6 0 -0.178031 -1.221487 0.797253 5 6 0 0.431030 0.020301 1.420380 6 6 0 -0.204310 1.193220 1.522896 7 1 0 0.302304 2.106306 -1.826099 8 1 0 1.481559 -0.038858 -1.706753 9 1 0 1.481559 -0.038858 1.706753 10 1 0 -1.223690 1.312763 1.161622 11 1 0 0.302304 2.106306 1.826099 12 1 0 -1.223690 1.312763 -1.161622 13 1 0 0.327211 -2.097039 -1.211306 14 1 0 -1.222132 -1.275164 -1.118727 15 1 0 -1.222132 -1.275164 1.118727 16 1 0 0.327211 -2.097039 1.211306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337873 0.000000 3 C 2.521519 1.516997 0.000000 4 C 3.348820 2.613597 1.594506 0.000000 5 C 3.231450 2.840759 2.613597 1.516997 0.000000 6 C 3.045793 3.231450 3.348820 2.521519 1.337873 7 H 1.087344 2.128989 3.516170 4.264611 3.861038 8 H 2.096181 1.090468 2.231600 3.228451 3.299404 9 H 3.845882 3.299404 3.228451 2.231600 1.090468 10 H 2.874033 3.327955 3.369424 2.765609 2.115541 11 H 3.508013 3.861038 4.264611 3.516170 2.128989 12 H 1.088093 2.115541 2.765609 3.369424 3.327955 13 H 3.347448 2.130169 1.092383 2.248593 3.379301 14 H 2.700413 2.121832 1.093789 2.182661 3.295184 15 H 3.755936 3.295184 2.182661 1.093789 2.121832 16 H 4.310937 3.379301 2.248593 1.092383 2.130169 6 7 8 9 10 6 C 0.000000 7 H 3.508013 0.000000 8 H 3.845882 2.450840 0.000000 9 H 2.096181 4.298071 3.413506 0.000000 10 H 1.088093 3.447440 4.168072 3.072852 0.000000 11 H 1.087344 3.652198 4.298071 2.450840 1.843882 12 H 2.874033 1.843882 3.072852 4.168072 2.323243 13 H 4.310937 4.248142 2.411244 3.752825 4.434279 14 H 3.755936 3.776059 3.030540 4.101431 3.449255 15 H 2.700413 4.736058 4.101431 3.030540 2.588283 16 H 3.347448 5.185997 3.752825 2.411244 3.746267 11 12 13 14 15 11 H 0.000000 12 H 3.447440 0.000000 13 H 5.185997 3.746267 0.000000 14 H 4.736058 2.588283 1.756278 0.000000 15 H 3.776059 3.449255 2.916332 2.237454 0.000000 16 H 4.248142 4.434279 2.422611 2.916332 1.756278 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189441 -1.197082 1.522896 2 6 0 0.433097 -0.017319 1.420380 3 6 0 -0.189441 1.217768 0.797253 4 6 0 -0.189441 1.217768 -0.797253 5 6 0 0.433097 -0.017319 -1.420380 6 6 0 -0.189441 -1.197082 -1.522896 7 1 0 0.327080 -2.104601 1.826099 8 1 0 1.482920 0.053269 1.706753 9 1 0 1.482920 0.053269 -1.706753 10 1 0 -1.207460 -1.327712 -1.161622 11 1 0 0.327080 -2.104601 -1.826099 12 1 0 -1.207460 -1.327712 1.161622 13 1 0 0.306242 2.098767 1.211306 14 1 0 -1.234065 1.260079 1.118727 15 1 0 -1.234065 1.260079 -1.118727 16 1 0 0.306242 2.098767 -1.211306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5276269 3.2150197 2.1534370 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 223.4804513652 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758159. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.590069108 A.U. after 12 cycles Convg = 0.2885D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.004414403 -0.003985398 0.002018676 2 6 -0.003662746 0.002146025 0.000084127 3 6 0.001607170 0.009656205 -0.002751773 4 6 0.001607170 0.009656205 0.002751773 5 6 -0.003662746 0.002146025 -0.000084127 6 6 0.004414403 -0.003985398 -0.002018676 7 1 -0.000512461 -0.001556215 -0.004571899 8 1 -0.000116235 0.000098405 -0.000373301 9 1 -0.000116235 0.000098405 0.000373301 10 1 -0.001002236 -0.000320777 0.004396280 11 1 -0.000512461 -0.001556215 0.004571899 12 1 -0.001002236 -0.000320777 -0.004396280 13 1 0.000197342 -0.003909895 0.004125106 14 1 -0.000925235 -0.002128349 -0.000112181 15 1 -0.000925235 -0.002128349 0.000112181 16 1 0.000197342 -0.003909895 -0.004125106 ------------------------------------------------------------------- Cartesian Forces: Max 0.009656205 RMS 0.003180646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006592001 RMS 0.001209997 Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -3.62D-03 DEPred=-2.95D-03 R= 1.23D+00 SS= 1.41D+00 RLast= 6.50D-01 DXNew= 3.6987D+00 1.9504D+00 Trust test= 1.23D+00 RLast= 6.50D-01 DXMaxT set to 2.20D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.01753 0.02180 0.02192 0.02813 Eigenvalues --- 0.03189 0.03330 0.03574 0.03600 0.04443 Eigenvalues --- 0.04868 0.05140 0.05180 0.05982 0.06577 Eigenvalues --- 0.06910 0.08337 0.09549 0.10534 0.11816 Eigenvalues --- 0.12323 0.13899 0.13995 0.14227 0.14670 Eigenvalues --- 0.15241 0.15419 0.16021 0.24712 0.26765 Eigenvalues --- 0.26958 0.28551 0.30317 0.30917 0.33414 Eigenvalues --- 0.34234 0.36434 0.36752 0.38896 0.43174 Eigenvalues --- 0.43209 0.66203 RFO step: Lambda=-3.11148888D-03 EMin= 2.93667842D-03 Quartic linear search produced a step of 1.25820. Iteration 1 RMS(Cart)= 0.03798645 RMS(Int)= 0.03042735 Iteration 2 RMS(Cart)= 0.01906661 RMS(Int)= 0.00125817 Iteration 3 RMS(Cart)= 0.00018476 RMS(Int)= 0.00124297 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00124297 ClnCor: largest displacement from symmetrization is 1.99D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52821 -0.00659 -0.01763 0.00689 -0.01040 2.51781 R2 5.75571 0.00023 0.27425 0.02273 0.29662 6.05234 R3 2.05478 -0.00092 -0.00072 0.00011 0.00018 2.05496 R4 5.43113 0.00212 0.18400 0.10016 0.28627 5.71740 R5 6.62918 0.00182 0.38137 0.09558 0.47451 7.10370 R6 2.05620 -0.00038 -0.00471 0.00371 -0.00254 2.05365 R7 2.86671 -0.00358 0.00146 -0.02349 -0.02160 2.84510 R8 5.36826 -0.00024 -0.00372 0.03805 0.03594 5.40419 R9 2.06069 -0.00002 -0.00408 0.00234 -0.00174 2.05895 R10 3.01318 0.00057 -0.07081 0.04847 -0.02134 2.99184 R11 2.06430 0.00142 -0.00012 0.00186 0.00138 2.06568 R12 2.06696 0.00062 -0.00523 0.00117 -0.00434 2.06262 R13 4.12463 0.00042 -0.05055 0.03450 -0.01568 4.10895 R14 4.24922 -0.00096 -0.07192 -0.01333 -0.08530 4.16393 R15 2.86671 -0.00358 0.00146 -0.02349 -0.02160 2.84510 R16 4.24922 -0.00096 -0.07192 -0.01333 -0.08530 4.16393 R17 4.12463 0.00042 -0.05055 0.03450 -0.01568 4.10895 R18 2.06696 0.00062 -0.00523 0.00117 -0.00434 2.06262 R19 2.06430 0.00142 -0.00012 0.00186 0.00138 2.06568 R20 2.52821 -0.00659 -0.01763 0.00689 -0.01040 2.51781 R21 2.06069 -0.00002 -0.00408 0.00234 -0.00174 2.05895 R22 6.62918 0.00182 0.38137 0.09558 0.47451 7.10370 R23 2.05620 -0.00038 -0.00471 0.00371 -0.00254 2.05365 R24 2.05478 -0.00092 -0.00072 0.00011 0.00018 2.05496 R25 5.43113 0.00212 0.18400 0.10016 0.28627 5.71740 A1 1.49409 -0.00029 -0.05529 0.00325 -0.05237 1.44173 A2 2.13686 -0.00043 0.00244 0.00363 0.00666 2.14351 A3 1.70452 -0.00018 -0.05338 0.00132 -0.05235 1.65217 A4 1.65736 -0.00057 -0.06813 0.00086 -0.06823 1.58914 A5 2.11271 0.00065 -0.00268 0.00980 0.00626 2.11897 A6 1.97228 0.00108 0.05044 0.03817 0.09103 2.06331 A7 1.55114 0.00157 0.09463 0.05147 0.14616 1.69731 A8 2.02286 0.00004 -0.00356 -0.00026 -0.00585 2.01701 A9 0.55229 -0.00037 -0.04065 -0.00848 -0.04675 0.50555 A10 0.86717 0.00103 -0.01576 0.03955 0.02303 0.89020 A11 1.35894 0.00071 -0.05182 0.03168 -0.01835 1.34059 A12 2.16333 -0.00020 0.00201 -0.00606 -0.00480 2.15853 A13 1.64750 0.00029 0.05529 -0.00325 0.05237 1.69987 A14 2.07708 -0.00003 0.00179 0.00004 -0.00284 2.07424 A15 1.14751 -0.00041 -0.01258 -0.00170 -0.01451 1.13300 A16 2.03784 0.00023 0.00821 0.00529 0.01242 2.05026 A17 1.83653 0.00011 0.03532 -0.00243 0.03248 1.86901 A18 1.99409 0.00041 0.01258 0.00170 0.01451 2.00860 A19 1.89095 0.00202 -0.00523 0.02633 0.02091 1.91186 A20 1.87832 0.00084 -0.01376 0.01879 0.00464 1.88296 A21 2.18067 0.00088 0.01052 0.01016 0.02081 2.20148 A22 2.20861 0.00129 0.01358 0.00599 0.01921 2.22782 A23 1.86582 -0.00108 0.00125 0.00432 0.00529 1.87111 A24 2.13443 -0.00279 -0.00246 -0.04811 -0.05047 2.08396 A25 1.49328 -0.00272 -0.01586 -0.05371 -0.06935 1.42393 A26 1.36960 -0.00053 0.00707 -0.00294 0.00408 1.37368 A27 2.04644 -0.00119 0.01424 -0.01197 0.00171 2.04815 A28 0.81454 0.00015 0.01194 0.00023 0.01205 0.82659 A29 1.99409 0.00041 0.01258 0.00170 0.01451 2.00860 A30 2.20861 0.00129 0.01358 0.00599 0.01921 2.22782 A31 2.18067 0.00088 0.01052 0.01016 0.02081 2.20148 A32 1.87832 0.00084 -0.01376 0.01879 0.00464 1.88296 A33 1.89095 0.00202 -0.00523 0.02633 0.02091 1.91186 A34 0.81454 0.00015 0.01194 0.00023 0.01205 0.82659 A35 2.04644 -0.00119 0.01424 -0.01197 0.00171 2.04815 A36 1.49328 -0.00272 -0.01586 -0.05371 -0.06935 1.42393 A37 1.36960 -0.00053 0.00707 -0.00294 0.00408 1.37368 A38 2.13443 -0.00279 -0.00246 -0.04811 -0.05047 2.08396 A39 1.86582 -0.00108 0.00125 0.00432 0.00529 1.87111 A40 1.14751 -0.00041 -0.01258 -0.00170 -0.01451 1.13300 A41 1.64750 0.00029 0.05529 -0.00325 0.05237 1.69987 A42 1.83653 0.00011 0.03532 -0.00243 0.03248 1.86901 A43 2.16333 -0.00020 0.00201 -0.00606 -0.00480 2.15853 A44 2.03784 0.00023 0.00821 0.00529 0.01242 2.05026 A45 2.07708 -0.00003 0.00179 0.00004 -0.00284 2.07424 A46 1.49409 -0.00029 -0.05529 0.00325 -0.05237 1.44173 A47 1.65736 -0.00057 -0.06813 0.00086 -0.06823 1.58914 A48 2.11271 0.00065 -0.00268 0.00980 0.00626 2.11897 A49 2.13686 -0.00043 0.00244 0.00363 0.00666 2.14351 A50 1.70452 -0.00018 -0.05338 0.00132 -0.05235 1.65217 A51 1.35894 0.00071 -0.05182 0.03168 -0.01835 1.34059 A52 1.55114 0.00157 0.09463 0.05147 0.14616 1.69731 A53 0.55229 -0.00037 -0.04065 -0.00848 -0.04675 0.50555 A54 2.02286 0.00004 -0.00356 -0.00026 -0.00585 2.01701 A55 0.86717 0.00103 -0.01576 0.03955 0.02303 0.89020 A56 1.97228 0.00108 0.05044 0.03817 0.09103 2.06331 D1 1.10974 -0.00024 0.02403 -0.00290 0.01964 1.12937 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.92174 -0.00030 -0.07498 0.00486 -0.07121 -1.99295 D4 2.96695 0.00099 0.07169 0.05083 0.12280 3.08975 D5 1.85722 0.00123 0.04766 0.05373 0.10316 1.96038 D6 -0.06453 0.00093 -0.02732 0.05859 0.03195 -0.03258 D7 0.81060 -0.00004 0.04910 -0.00280 0.04333 0.85393 D8 -0.29913 0.00020 0.02507 0.00010 0.02369 -0.27544 D9 -2.22087 -0.00010 -0.04991 0.00496 -0.04752 -2.26839 D10 1.36438 -0.00046 0.00203 -0.01134 -0.00812 1.35625 D11 0.25464 -0.00022 -0.02200 -0.00844 -0.02776 0.22688 D12 -1.66710 -0.00053 -0.09698 -0.00358 -0.09897 -1.76607 D13 -0.01106 -0.00093 0.10307 -0.04854 0.05560 0.04454 D14 -1.12080 -0.00069 0.07904 -0.04564 0.03597 -1.08483 D15 -3.04254 -0.00099 0.00406 -0.04078 -0.03524 -3.07778 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.36740 -0.00020 -0.06353 0.00207 -0.06181 -1.42921 D18 2.71720 0.00037 -0.06043 0.03643 -0.02441 2.69279 D19 0.70554 0.00017 -0.05198 0.00830 -0.04404 0.66150 D20 -0.83137 0.00000 -0.05461 -0.00393 -0.05876 -0.89012 D21 -1.85050 -0.00104 -0.07939 -0.01088 -0.09136 -1.94186 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.19859 0.00057 0.00310 0.03436 0.03740 -2.16119 D24 2.07295 0.00037 0.01155 0.00624 0.01776 2.09071 D25 0.53603 0.00020 0.00892 -0.00599 0.00305 0.53909 D26 -0.48310 -0.00085 -0.01586 -0.01295 -0.02955 -0.51265 D27 1.66635 -0.00015 0.03282 -0.00582 0.02701 1.69336 D28 -0.53224 0.00041 0.03592 0.02854 0.06441 -0.46783 D29 -2.54389 0.00022 0.04437 0.00041 0.04478 -2.49912 D30 2.20238 0.00005 0.04174 -0.01182 0.03007 2.23245 D31 1.18325 -0.00100 0.01696 -0.01877 -0.00254 1.18071 D32 2.18917 -0.00028 -0.02271 -0.00479 -0.02809 2.16108 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.12348 -0.00011 -0.02803 0.00178 -0.02831 -2.15178 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.18917 0.00028 0.02271 0.00479 0.02809 -2.16108 D37 1.97054 0.00017 -0.00532 0.00656 -0.00022 1.97032 D38 -1.97054 -0.00017 0.00532 -0.00656 0.00022 -1.97032 D39 2.12348 0.00011 0.02803 -0.00178 0.02831 2.15178 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.36740 0.00020 0.06353 -0.00207 0.06181 1.42921 D44 -1.66635 0.00015 -0.03282 0.00582 -0.02701 -1.69336 D45 0.48310 0.00085 0.01586 0.01295 0.02955 0.51265 D46 1.85050 0.00104 0.07939 0.01088 0.09136 1.94186 D47 -1.18325 0.00100 -0.01696 0.01877 0.00254 -1.18071 D48 -0.53603 -0.00020 -0.00892 0.00599 -0.00305 -0.53909 D49 0.83137 0.00000 0.05461 0.00393 0.05876 0.89012 D50 -2.20238 -0.00005 -0.04174 0.01182 -0.03007 -2.23245 D51 -2.07295 -0.00037 -0.01155 -0.00624 -0.01776 -2.09071 D52 -0.70554 -0.00017 0.05198 -0.00830 0.04404 -0.66150 D53 2.54389 -0.00022 -0.04437 -0.00041 -0.04478 2.49912 D54 2.19859 -0.00057 -0.00310 -0.03436 -0.03740 2.16119 D55 -2.71720 -0.00037 0.06043 -0.03643 0.02441 -2.69279 D56 0.53224 -0.00041 -0.03592 -0.02854 -0.06441 0.46783 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.25464 0.00022 0.02200 0.00844 0.02776 -0.22688 D59 1.12080 0.00069 -0.07904 0.04564 -0.03597 1.08483 D60 -1.85722 -0.00123 -0.04766 -0.05373 -0.10316 -1.96038 D61 0.29913 -0.00020 -0.02507 -0.00010 -0.02369 0.27544 D62 -1.10974 0.00024 -0.02403 0.00290 -0.01964 -1.12937 D63 -1.36438 0.00046 -0.00203 0.01134 0.00812 -1.35625 D64 0.01106 0.00093 -0.10307 0.04854 -0.05560 -0.04454 D65 -2.96695 -0.00099 -0.07169 -0.05083 -0.12280 -3.08975 D66 -0.81060 0.00004 -0.04910 0.00280 -0.04333 -0.85393 D67 1.92174 0.00030 0.07498 -0.00486 0.07121 1.99295 D68 1.66710 0.00053 0.09698 0.00358 0.09897 1.76607 D69 3.04254 0.00099 -0.00406 0.04078 0.03524 3.07778 D70 0.06453 -0.00093 0.02732 -0.05859 -0.03195 0.03258 D71 2.22087 0.00010 0.04991 -0.00496 0.04752 2.26839 Item Value Threshold Converged? Maximum Force 0.006592 0.000450 NO RMS Force 0.001210 0.000300 NO Maximum Displacement 0.369155 0.001800 NO RMS Displacement 0.053762 0.001200 NO Predicted change in Energy=-3.680230D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201784 1.177556 -1.601379 2 6 0 0.443171 0.024374 -1.429888 3 6 0 -0.175064 -1.190988 -0.791606 4 6 0 -0.175064 -1.190988 0.791606 5 6 0 0.443171 0.024374 1.429888 6 6 0 -0.201784 1.177556 1.601379 7 1 0 0.272638 2.061292 -2.021448 8 1 0 1.482004 -0.049555 -1.750009 9 1 0 1.482004 -0.049555 1.750009 10 1 0 -1.218933 1.316065 1.244670 11 1 0 0.272638 2.061292 2.021448 12 1 0 -1.218933 1.316065 -1.244670 13 1 0 0.327318 -2.090841 -1.155980 14 1 0 -1.215410 -1.247861 -1.116875 15 1 0 -1.215410 -1.247861 1.116875 16 1 0 0.327318 -2.090841 1.155980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332368 0.000000 3 C 2.503288 1.505564 0.000000 4 C 3.367060 2.606599 1.583212 0.000000 5 C 3.306717 2.859776 2.606599 1.505564 0.000000 6 C 3.202758 3.306717 3.367060 2.503288 1.332368 7 H 1.087438 2.127923 3.505748 4.323313 4.011213 8 H 2.088788 1.089549 2.228739 3.241689 3.346100 9 H 3.946232 3.346100 3.241689 2.228739 1.089549 10 H 3.025520 3.403574 3.394319 2.753225 2.113140 11 H 3.759114 4.011213 4.323313 3.505748 2.127923 12 H 1.086747 2.113140 2.753225 3.394319 3.403574 13 H 3.340771 2.136020 1.093111 2.203455 3.342794 14 H 2.672982 2.113634 1.091491 2.174362 3.294764 15 H 3.781401 3.294764 2.174362 1.091491 2.113634 16 H 4.308758 3.342794 2.203455 1.093111 2.136020 6 7 8 9 10 6 C 0.000000 7 H 3.759114 0.000000 8 H 3.946232 2.447840 0.000000 9 H 2.088788 4.487998 3.500017 0.000000 10 H 1.086747 3.667107 4.257708 3.068444 0.000000 11 H 1.087438 4.042895 4.487998 2.447840 1.839438 12 H 3.025520 1.839438 3.068444 4.257708 2.489340 13 H 4.308758 4.241725 2.419300 3.734289 4.445337 14 H 3.781401 3.739389 3.018747 4.114729 3.485775 15 H 2.672982 4.797275 4.114729 3.018747 2.567112 16 H 3.340771 5.228694 3.734289 2.419300 3.742428 11 12 13 14 15 11 H 0.000000 12 H 3.667107 0.000000 13 H 5.228694 3.742428 0.000000 14 H 4.797275 2.567112 1.758452 0.000000 15 H 3.739389 3.485775 2.873411 2.233749 0.000000 16 H 4.241725 4.445337 2.311960 2.873411 1.758452 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190495 -1.177399 1.601379 2 6 0 0.441410 -0.017016 1.429888 3 6 0 -0.190495 1.191296 0.791606 4 6 0 -0.190495 1.191296 -0.791606 5 6 0 0.441410 -0.017016 -1.429888 6 6 0 -0.190495 -1.177399 -1.601379 7 1 0 0.293865 -2.055727 2.021448 8 1 0 1.479343 0.068628 1.750009 9 1 0 1.479343 0.068628 -1.750009 10 1 0 -1.206017 -1.327373 -1.244670 11 1 0 0.293865 -2.055727 -2.021448 12 1 0 -1.206017 -1.327373 1.244670 13 1 0 0.301705 2.096758 1.155980 14 1 0 -1.231416 1.236430 1.116875 15 1 0 -1.231416 1.236430 -1.116875 16 1 0 0.301705 2.096758 -1.155980 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6566418 3.0524793 2.1078928 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 223.0107635530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758187. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.594142252 A.U. after 12 cycles Convg = 0.3501D-08 -V/T = 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001700971 0.002960119 -0.000100671 2 6 -0.000913551 0.000528510 -0.005631365 3 6 0.002043293 0.002800624 0.001184758 4 6 0.002043293 0.002800624 -0.001184758 5 6 -0.000913551 0.000528510 0.005631365 6 6 0.001700971 0.002960119 0.000100671 7 1 0.000817415 -0.001370083 -0.001341472 8 1 0.000778654 -0.000328918 0.000617158 9 1 0.000778654 -0.000328918 -0.000617158 10 1 -0.002132978 -0.000888137 0.002905849 11 1 0.000817415 -0.001370083 0.001341472 12 1 -0.002132978 -0.000888137 -0.002905849 13 1 -0.000280820 -0.001639037 -0.000191565 14 1 -0.002012984 -0.002063078 -0.001105095 15 1 -0.002012984 -0.002063078 0.001105095 16 1 -0.000280820 -0.001639037 0.000191565 ------------------------------------------------------------------- Cartesian Forces: Max 0.005631365 RMS 0.001930763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002003978 RMS 0.000601479 Search for a local minimum. Step number 18 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 17 18 DE= -4.07D-03 DEPred=-3.68D-03 R= 1.11D+00 SS= 1.41D+00 RLast= 1.00D+00 DXNew= 3.6987D+00 2.9987D+00 Trust test= 1.11D+00 RLast= 1.00D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.01633 0.02131 0.02145 0.02824 Eigenvalues --- 0.03248 0.03325 0.03583 0.03670 0.04443 Eigenvalues --- 0.04889 0.05154 0.05199 0.05960 0.06444 Eigenvalues --- 0.07194 0.08458 0.09423 0.10195 0.11759 Eigenvalues --- 0.12079 0.13636 0.13639 0.13999 0.14408 Eigenvalues --- 0.15386 0.15412 0.15986 0.24812 0.26329 Eigenvalues --- 0.26834 0.28603 0.29868 0.30111 0.33764 Eigenvalues --- 0.34393 0.36434 0.36742 0.39016 0.43357 Eigenvalues --- 0.43389 0.66773 RFO step: Lambda=-1.32714087D-03 EMin= 2.46677451D-03 Quartic linear search produced a step of 0.48300. Iteration 1 RMS(Cart)= 0.02944955 RMS(Int)= 0.01495902 Iteration 2 RMS(Cart)= 0.00947774 RMS(Int)= 0.00071735 Iteration 3 RMS(Cart)= 0.00004808 RMS(Int)= 0.00071530 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00071530 ClnCor: largest displacement from symmetrization is 2.04D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51781 0.00019 -0.00502 0.00393 -0.00088 2.51693 R2 6.05234 0.00100 0.14327 0.09108 0.23494 6.28728 R3 2.05496 -0.00076 0.00009 -0.00102 -0.00014 2.05482 R4 5.71740 0.00200 0.13827 0.09486 0.23441 5.95182 R5 7.10370 0.00078 0.22919 0.11521 0.34262 7.44632 R6 2.05365 0.00090 -0.00123 0.00525 0.00302 2.05667 R7 2.84510 0.00157 -0.01043 0.01211 0.00193 2.84704 R8 5.40419 0.00136 0.01736 0.07602 0.09415 5.49835 R9 2.05895 0.00058 -0.00084 0.00229 0.00145 2.06040 R10 2.99184 0.00008 -0.01031 -0.00297 -0.01258 2.97925 R11 2.06568 0.00085 0.00066 0.00469 0.00509 2.07077 R12 2.06262 0.00151 -0.00210 0.00807 0.00580 2.06842 R13 4.10895 0.00085 -0.00757 0.01803 0.01062 4.11957 R14 4.16393 0.00043 -0.04120 0.01617 -0.02502 4.13891 R15 2.84510 0.00157 -0.01043 0.01211 0.00193 2.84704 R16 4.16393 0.00043 -0.04120 0.01617 -0.02502 4.13891 R17 4.10895 0.00085 -0.00757 0.01803 0.01062 4.11957 R18 2.06262 0.00151 -0.00210 0.00807 0.00580 2.06842 R19 2.06568 0.00085 0.00066 0.00469 0.00509 2.07077 R20 2.51781 0.00019 -0.00502 0.00393 -0.00088 2.51693 R21 2.05895 0.00058 -0.00084 0.00229 0.00145 2.06040 R22 7.10370 0.00078 0.22919 0.11521 0.34262 7.44632 R23 2.05365 0.00090 -0.00123 0.00525 0.00302 2.05667 R24 2.05496 -0.00076 0.00009 -0.00102 -0.00014 2.05482 R25 5.71740 0.00200 0.13827 0.09486 0.23441 5.95182 A1 1.44173 0.00008 -0.02529 -0.00281 -0.02830 1.41342 A2 2.14351 -0.00112 0.00321 -0.00611 -0.00287 2.14064 A3 1.65217 0.00007 -0.02529 -0.00492 -0.03060 1.62157 A4 1.58914 -0.00026 -0.03295 -0.00769 -0.04095 1.54819 A5 2.11897 0.00000 0.00302 0.00204 0.00449 2.12346 A6 2.06331 0.00065 0.04397 0.01663 0.06239 2.12570 A7 1.69731 0.00033 0.07060 0.02402 0.09459 1.79190 A8 2.01701 0.00117 -0.00283 0.00564 0.00132 2.01833 A9 0.50555 0.00021 -0.02258 -0.00819 -0.02898 0.47656 A10 0.89020 0.00041 0.01112 0.00895 0.01918 0.90938 A11 1.34059 0.00077 -0.00886 0.00247 -0.00521 1.33538 A12 2.15853 0.00028 -0.00232 0.00697 0.00472 2.16325 A13 1.69987 -0.00008 0.02529 0.00281 0.02830 1.72817 A14 2.07424 0.00014 -0.00137 0.00073 -0.00230 2.07194 A15 1.13300 0.00001 -0.00701 -0.01334 -0.02048 1.11252 A16 2.05026 -0.00043 0.00600 -0.00802 -0.00228 2.04799 A17 1.86901 -0.00027 0.01569 -0.00565 0.00990 1.87890 A18 2.00860 -0.00001 0.00701 0.01334 0.02048 2.02908 A19 1.91186 0.00035 0.01010 -0.01310 -0.00309 1.90876 A20 1.88296 0.00113 0.00224 -0.00300 -0.00139 1.88157 A21 2.20148 0.00067 0.01005 0.01657 0.02671 2.22819 A22 2.22782 0.00019 0.00928 0.01126 0.02023 2.24805 A23 1.87111 -0.00117 0.00256 -0.02089 -0.01840 1.85271 A24 2.08396 -0.00083 -0.02438 0.00285 -0.02146 2.06250 A25 1.42393 -0.00039 -0.03350 0.01387 -0.01941 1.40452 A26 1.37368 -0.00053 0.00197 0.01237 0.01424 1.38792 A27 2.04815 -0.00085 0.00083 0.00235 0.00255 2.05070 A28 0.82659 -0.00001 0.00582 -0.00766 -0.00208 0.82451 A29 2.00860 -0.00001 0.00701 0.01334 0.02048 2.02908 A30 2.22782 0.00019 0.00928 0.01126 0.02023 2.24805 A31 2.20148 0.00067 0.01005 0.01657 0.02671 2.22819 A32 1.88296 0.00113 0.00224 -0.00300 -0.00139 1.88157 A33 1.91186 0.00035 0.01010 -0.01310 -0.00309 1.90876 A34 0.82659 -0.00001 0.00582 -0.00766 -0.00208 0.82451 A35 2.04815 -0.00085 0.00083 0.00235 0.00255 2.05070 A36 1.42393 -0.00039 -0.03350 0.01387 -0.01941 1.40452 A37 1.37368 -0.00053 0.00197 0.01237 0.01424 1.38792 A38 2.08396 -0.00083 -0.02438 0.00285 -0.02146 2.06250 A39 1.87111 -0.00117 0.00256 -0.02089 -0.01840 1.85271 A40 1.13300 0.00001 -0.00701 -0.01334 -0.02048 1.11252 A41 1.69987 -0.00008 0.02529 0.00281 0.02830 1.72817 A42 1.86901 -0.00027 0.01569 -0.00565 0.00990 1.87890 A43 2.15853 0.00028 -0.00232 0.00697 0.00472 2.16325 A44 2.05026 -0.00043 0.00600 -0.00802 -0.00228 2.04799 A45 2.07424 0.00014 -0.00137 0.00073 -0.00230 2.07194 A46 1.44173 0.00008 -0.02529 -0.00281 -0.02830 1.41342 A47 1.58914 -0.00026 -0.03295 -0.00769 -0.04095 1.54819 A48 2.11897 0.00000 0.00302 0.00204 0.00449 2.12346 A49 2.14351 -0.00112 0.00321 -0.00611 -0.00287 2.14064 A50 1.65217 0.00007 -0.02529 -0.00492 -0.03060 1.62157 A51 1.34059 0.00077 -0.00886 0.00247 -0.00521 1.33538 A52 1.69731 0.00033 0.07060 0.02402 0.09459 1.79190 A53 0.50555 0.00021 -0.02258 -0.00819 -0.02898 0.47656 A54 2.01701 0.00117 -0.00283 0.00564 0.00132 2.01833 A55 0.89020 0.00041 0.01112 0.00895 0.01918 0.90938 A56 2.06331 0.00065 0.04397 0.01663 0.06239 2.12570 D1 1.12937 -0.00009 0.00948 -0.01548 -0.00656 1.12281 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.99295 0.00033 -0.03440 0.00467 -0.03013 -2.02309 D4 3.08975 0.00003 0.05931 0.00274 0.06239 -3.13105 D5 1.96038 0.00012 0.04983 0.01822 0.06895 2.02933 D6 -0.03258 0.00045 0.01543 0.02289 0.03882 0.00624 D7 0.85393 -0.00022 0.02093 -0.01143 0.00778 0.86171 D8 -0.27544 -0.00013 0.01144 0.00406 0.01435 -0.26109 D9 -2.26839 0.00019 -0.02295 0.00873 -0.01579 -2.28418 D10 1.35625 -0.00005 -0.00392 -0.02019 -0.02351 1.33275 D11 0.22688 0.00004 -0.01341 -0.00471 -0.01694 0.20994 D12 -1.76607 0.00037 -0.04780 -0.00004 -0.04708 -1.81315 D13 0.04454 -0.00080 0.02686 -0.01800 0.00961 0.05415 D14 -1.08483 -0.00070 0.01737 -0.00251 0.01617 -1.06866 D15 -3.07778 -0.00038 -0.01702 0.00216 -0.01396 -3.09174 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.42921 0.00026 -0.02985 0.01009 -0.01989 -1.44910 D18 2.69279 0.00024 -0.01179 -0.00388 -0.01585 2.67694 D19 0.66150 0.00081 -0.02127 0.02966 0.00834 0.66984 D20 -0.89012 0.00046 -0.02838 0.01092 -0.01747 -0.90759 D21 -1.94186 0.00008 -0.04413 0.00875 -0.03607 -1.97793 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.16119 -0.00002 0.01806 -0.01396 0.00404 -2.15715 D24 2.09071 0.00055 0.00858 0.01957 0.02823 2.11894 D25 0.53909 0.00020 0.00147 0.00083 0.00242 0.54151 D26 -0.51265 -0.00018 -0.01427 -0.00133 -0.01618 -0.52883 D27 1.69336 -0.00015 0.01305 -0.00972 0.00338 1.69674 D28 -0.46783 -0.00017 0.03111 -0.02368 0.00742 -0.46041 D29 -2.49912 0.00040 0.02163 0.00985 0.03161 -2.46751 D30 2.23245 0.00005 0.01452 -0.00889 0.00581 2.23825 D31 1.18071 -0.00032 -0.00123 -0.01106 -0.01280 1.16791 D32 2.16108 0.00035 -0.01357 0.00853 -0.00534 2.15574 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.15178 -0.00003 -0.01367 -0.00007 -0.01458 -2.16637 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.16108 -0.00035 0.01357 -0.00853 0.00534 -2.15574 D37 1.97032 -0.00038 -0.00010 -0.00860 -0.00925 1.96107 D38 -1.97032 0.00038 0.00010 0.00860 0.00925 -1.96107 D39 2.15178 0.00003 0.01367 0.00007 0.01458 2.16637 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.42921 -0.00026 0.02985 -0.01009 0.01989 1.44910 D44 -1.69336 0.00015 -0.01305 0.00972 -0.00338 -1.69674 D45 0.51265 0.00018 0.01427 0.00133 0.01618 0.52883 D46 1.94186 -0.00008 0.04413 -0.00875 0.03607 1.97793 D47 -1.18071 0.00032 0.00123 0.01106 0.01280 -1.16791 D48 -0.53909 -0.00020 -0.00147 -0.00083 -0.00242 -0.54151 D49 0.89012 -0.00046 0.02838 -0.01092 0.01747 0.90759 D50 -2.23245 -0.00005 -0.01452 0.00889 -0.00581 -2.23825 D51 -2.09071 -0.00055 -0.00858 -0.01957 -0.02823 -2.11894 D52 -0.66150 -0.00081 0.02127 -0.02966 -0.00834 -0.66984 D53 2.49912 -0.00040 -0.02163 -0.00985 -0.03161 2.46751 D54 2.16119 0.00002 -0.01806 0.01396 -0.00404 2.15715 D55 -2.69279 -0.00024 0.01179 0.00388 0.01585 -2.67694 D56 0.46783 0.00017 -0.03111 0.02368 -0.00742 0.46041 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.22688 -0.00004 0.01341 0.00471 0.01694 -0.20994 D59 1.08483 0.00070 -0.01737 0.00251 -0.01617 1.06866 D60 -1.96038 -0.00012 -0.04983 -0.01822 -0.06895 -2.02933 D61 0.27544 0.00013 -0.01144 -0.00406 -0.01435 0.26109 D62 -1.12937 0.00009 -0.00948 0.01548 0.00656 -1.12281 D63 -1.35625 0.00005 0.00392 0.02019 0.02351 -1.33275 D64 -0.04454 0.00080 -0.02686 0.01800 -0.00961 -0.05415 D65 -3.08975 -0.00003 -0.05931 -0.00274 -0.06239 3.13105 D66 -0.85393 0.00022 -0.02093 0.01143 -0.00778 -0.86171 D67 1.99295 -0.00033 0.03440 -0.00467 0.03013 2.02309 D68 1.76607 -0.00037 0.04780 0.00004 0.04708 1.81315 D69 3.07778 0.00038 0.01702 -0.00216 0.01396 3.09174 D70 0.03258 -0.00045 -0.01543 -0.02289 -0.03882 -0.00624 D71 2.26839 -0.00019 0.02295 -0.00873 0.01579 2.28418 Item Value Threshold Converged? Maximum Force 0.002004 0.000450 NO RMS Force 0.000601 0.000300 NO Maximum Displacement 0.253746 0.001800 NO RMS Displacement 0.038011 0.001200 NO Predicted change in Energy=-1.161354D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200508 1.175408 -1.663542 2 6 0 0.444138 0.028753 -1.454800 3 6 0 -0.172209 -1.173605 -0.788277 4 6 0 -0.172209 -1.173605 0.788277 5 6 0 0.444138 0.028753 1.454800 6 6 0 -0.200508 1.175408 1.663542 7 1 0 0.262315 2.027414 -2.155724 8 1 0 1.479499 -0.057808 -1.785445 9 1 0 1.479499 -0.057808 1.785445 10 1 0 -1.219065 1.330268 1.312752 11 1 0 0.262315 2.027414 2.155724 12 1 0 -1.219065 1.330268 -1.312752 13 1 0 0.330021 -2.081605 -1.140543 14 1 0 -1.210252 -1.248784 -1.127220 15 1 0 -1.210252 -1.248784 1.127220 16 1 0 0.330021 -2.081605 1.140543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331901 0.000000 3 C 2.506941 1.506586 0.000000 4 C 3.395597 2.618577 1.576554 0.000000 5 C 3.384442 2.909601 2.618577 1.506586 0.000000 6 C 3.327085 3.384442 3.395597 2.506941 1.331901 7 H 1.087365 2.125794 3.507883 4.370638 4.130810 8 H 2.087608 1.090317 2.228786 3.255332 3.402742 9 H 4.029734 3.402742 3.255332 2.228786 1.090317 10 H 3.149566 3.481312 3.432144 2.764121 2.116687 11 H 3.940421 4.130810 4.370638 3.507883 2.125794 12 H 1.088345 2.116687 2.764121 3.432144 3.481312 13 H 3.341127 2.136678 1.095806 2.190216 3.347005 14 H 2.680286 2.115754 1.094563 2.179980 3.322038 15 H 3.832055 3.322038 2.179980 1.094563 2.115754 16 H 4.330415 3.347005 2.190216 1.095806 2.136678 6 7 8 9 10 6 C 0.000000 7 H 3.940421 0.000000 8 H 4.029734 2.442703 0.000000 9 H 2.087608 4.621959 3.570890 0.000000 10 H 1.088345 3.835469 4.336799 3.071229 0.000000 11 H 1.087365 4.311448 4.621959 2.442703 1.841495 12 H 3.149566 1.841495 3.071229 4.336799 2.625504 13 H 4.330415 4.233110 2.415151 3.738778 4.478750 14 H 3.832055 3.736274 3.014373 4.139662 3.550359 15 H 2.680286 4.866174 4.139662 3.014373 2.585732 16 H 3.341127 5.268207 3.738778 2.415151 3.751027 11 12 13 14 15 11 H 0.000000 12 H 3.835469 0.000000 13 H 5.268207 3.751027 0.000000 14 H 4.866174 2.585732 1.751060 0.000000 15 H 3.736274 3.550359 2.865097 2.254440 0.000000 16 H 4.233110 4.478750 2.281086 2.865097 1.751060 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189503 -1.171132 1.663542 2 6 0 0.441284 -0.016794 1.454800 3 6 0 -0.189503 1.178052 0.788277 4 6 0 -0.189503 1.178052 -0.788277 5 6 0 0.441284 -0.016794 -1.454800 6 6 0 -0.189503 -1.171132 -1.663542 7 1 0 0.283550 -2.017500 2.155724 8 1 0 1.475527 0.082233 1.785445 9 1 0 1.475527 0.082233 -1.785445 10 1 0 -1.206121 -1.338250 -1.312752 11 1 0 0.283550 -2.017500 -2.155724 12 1 0 -1.206121 -1.338250 1.312752 13 1 0 0.301753 2.092037 1.140543 14 1 0 -1.228376 1.240721 1.127220 15 1 0 -1.228376 1.240721 -1.127220 16 1 0 0.301753 2.092037 -1.140543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7195599 2.9099832 2.0497272 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 221.7526465433 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758187. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.595625962 A.U. after 12 cycles Convg = 0.5262D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000323993 0.003052236 -0.001304834 2 6 0.000076850 -0.000010386 -0.004063488 3 6 0.000631427 -0.000291836 -0.001494768 4 6 0.000631427 -0.000291836 0.001494768 5 6 0.000076850 -0.000010386 0.004063488 6 6 -0.000323993 0.003052236 0.001304834 7 1 0.001263816 -0.000645102 0.000489764 8 1 0.000284097 -0.000325979 0.000672235 9 1 0.000284097 -0.000325979 -0.000672235 10 1 -0.001013691 -0.001214328 0.002408852 11 1 0.001263816 -0.000645102 -0.000489764 12 1 -0.001013691 -0.001214328 -0.002408852 13 1 -0.000087623 0.000197621 -0.000308609 14 1 -0.000830884 -0.000762224 0.000631579 15 1 -0.000830884 -0.000762224 -0.000631579 16 1 -0.000087623 0.000197621 0.000308609 ------------------------------------------------------------------- Cartesian Forces: Max 0.004063488 RMS 0.001344261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001546012 RMS 0.000462372 Search for a local minimum. Step number 19 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 18 19 DE= -1.48D-03 DEPred=-1.16D-03 R= 1.28D+00 SS= 1.41D+00 RLast= 7.03D-01 DXNew= 5.0432D+00 2.1098D+00 Trust test= 1.28D+00 RLast= 7.03D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00211 0.01345 0.02106 0.02116 0.02829 Eigenvalues --- 0.03199 0.03318 0.03526 0.03547 0.04452 Eigenvalues --- 0.04905 0.05135 0.05181 0.06014 0.06429 Eigenvalues --- 0.07377 0.08515 0.09218 0.10020 0.11735 Eigenvalues --- 0.11930 0.13439 0.13493 0.13827 0.13857 Eigenvalues --- 0.15356 0.15441 0.15958 0.24751 0.26375 Eigenvalues --- 0.26768 0.28480 0.29542 0.29593 0.34042 Eigenvalues --- 0.34534 0.36434 0.36757 0.39236 0.42656 Eigenvalues --- 0.43624 0.66494 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-1.39947666D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.64190 -0.64190 Iteration 1 RMS(Cart)= 0.02577645 RMS(Int)= 0.00290237 Iteration 2 RMS(Cart)= 0.00189738 RMS(Int)= 0.00033934 Iteration 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.00033932 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033932 ClnCor: largest displacement from symmetrization is 1.81D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51693 0.00090 -0.00057 0.00188 0.00137 2.51830 R2 6.28728 0.00105 0.15081 0.02561 0.17679 6.46407 R3 2.05482 -0.00045 -0.00009 -0.00110 -0.00094 2.05388 R4 5.95182 0.00155 0.15047 0.04823 0.19928 6.15110 R5 7.44632 0.00019 0.21993 0.01256 0.23179 7.67811 R6 2.05667 0.00002 0.00194 -0.00075 0.00066 2.05733 R7 2.84704 0.00123 0.00124 0.00141 0.00272 2.84975 R8 5.49835 0.00138 0.06044 0.03727 0.09792 5.59627 R9 2.06040 0.00009 0.00093 -0.00010 0.00083 2.06123 R10 2.97925 0.00080 -0.00808 0.02242 0.01473 2.99398 R11 2.07077 -0.00029 0.00327 -0.00203 0.00106 2.07183 R12 2.06842 0.00035 0.00373 -0.00136 0.00226 2.07068 R13 4.11957 0.00021 0.00681 0.00723 0.01405 4.13361 R14 4.13891 0.00051 -0.01606 0.00885 -0.00715 4.13176 R15 2.84704 0.00123 0.00124 0.00141 0.00272 2.84975 R16 4.13891 0.00051 -0.01606 0.00885 -0.00715 4.13176 R17 4.11957 0.00021 0.00681 0.00723 0.01405 4.13361 R18 2.06842 0.00035 0.00373 -0.00136 0.00226 2.07068 R19 2.07077 -0.00029 0.00327 -0.00203 0.00106 2.07183 R20 2.51693 0.00090 -0.00057 0.00188 0.00137 2.51830 R21 2.06040 0.00009 0.00093 -0.00010 0.00083 2.06123 R22 7.44632 0.00019 0.21993 0.01256 0.23179 7.67811 R23 2.05667 0.00002 0.00194 -0.00075 0.00066 2.05733 R24 2.05482 -0.00045 -0.00009 -0.00110 -0.00094 2.05388 R25 5.95182 0.00155 0.15047 0.04823 0.19928 6.15110 A1 1.41342 0.00012 -0.01817 0.00246 -0.01579 1.39763 A2 2.14064 -0.00095 -0.00184 -0.00671 -0.00878 2.13186 A3 1.62157 -0.00009 -0.01964 -0.00179 -0.02150 1.60007 A4 1.54819 -0.00011 -0.02628 0.00112 -0.02509 1.52310 A5 2.12346 -0.00044 0.00288 -0.00495 -0.00244 2.12102 A6 2.12570 0.00024 0.04004 -0.00079 0.04013 2.16583 A7 1.79190 -0.00032 0.06072 -0.00785 0.05268 1.84458 A8 2.01833 0.00140 0.00085 0.01204 0.01198 2.03031 A9 0.47656 0.00023 -0.01861 0.00223 -0.01540 0.46116 A10 0.90938 0.00032 0.01231 0.01324 0.02489 0.93427 A11 1.33538 0.00065 -0.00335 0.01599 0.01303 1.34841 A12 2.16325 0.00018 0.00303 0.00266 0.00588 2.16913 A13 1.72817 -0.00012 0.01817 -0.00246 0.01579 1.74396 A14 2.07194 0.00023 -0.00148 0.00184 0.00001 2.07195 A15 1.11252 0.00010 -0.01315 -0.00266 -0.01587 1.09665 A16 2.04799 -0.00040 -0.00146 -0.00446 -0.00590 2.04209 A17 1.87890 -0.00030 0.00635 -0.00434 0.00188 1.88078 A18 2.02908 -0.00010 0.01315 0.00266 0.01587 2.04494 A19 1.90876 -0.00019 -0.00199 -0.00106 -0.00300 1.90576 A20 1.88157 0.00094 -0.00089 0.00627 0.00489 1.88646 A21 2.22819 0.00030 0.01715 0.00404 0.02120 2.24939 A22 2.24805 -0.00027 0.01299 -0.00007 0.01270 2.26075 A23 1.85271 -0.00015 -0.01181 0.00755 -0.00427 1.84845 A24 2.06250 -0.00016 -0.01378 -0.00523 -0.01896 2.04354 A25 1.40452 0.00015 -0.01246 -0.00621 -0.01854 1.38598 A26 1.38792 -0.00068 0.00914 -0.00819 0.00081 1.38873 A27 2.05070 -0.00070 0.00163 -0.00662 -0.00533 2.04537 A28 0.82451 -0.00011 -0.00133 0.00006 -0.00142 0.82309 A29 2.02908 -0.00010 0.01315 0.00266 0.01587 2.04494 A30 2.24805 -0.00027 0.01299 -0.00007 0.01270 2.26075 A31 2.22819 0.00030 0.01715 0.00404 0.02120 2.24939 A32 1.88157 0.00094 -0.00089 0.00627 0.00489 1.88646 A33 1.90876 -0.00019 -0.00199 -0.00106 -0.00300 1.90576 A34 0.82451 -0.00011 -0.00133 0.00006 -0.00142 0.82309 A35 2.05070 -0.00070 0.00163 -0.00662 -0.00533 2.04537 A36 1.40452 0.00015 -0.01246 -0.00621 -0.01854 1.38598 A37 1.38792 -0.00068 0.00914 -0.00819 0.00081 1.38873 A38 2.06250 -0.00016 -0.01378 -0.00523 -0.01896 2.04354 A39 1.85271 -0.00015 -0.01181 0.00755 -0.00427 1.84845 A40 1.11252 0.00010 -0.01315 -0.00266 -0.01587 1.09665 A41 1.72817 -0.00012 0.01817 -0.00246 0.01579 1.74396 A42 1.87890 -0.00030 0.00635 -0.00434 0.00188 1.88078 A43 2.16325 0.00018 0.00303 0.00266 0.00588 2.16913 A44 2.04799 -0.00040 -0.00146 -0.00446 -0.00590 2.04209 A45 2.07194 0.00023 -0.00148 0.00184 0.00001 2.07195 A46 1.41342 0.00012 -0.01817 0.00246 -0.01579 1.39763 A47 1.54819 -0.00011 -0.02628 0.00112 -0.02509 1.52310 A48 2.12346 -0.00044 0.00288 -0.00495 -0.00244 2.12102 A49 2.14064 -0.00095 -0.00184 -0.00671 -0.00878 2.13186 A50 1.62157 -0.00009 -0.01964 -0.00179 -0.02150 1.60007 A51 1.33538 0.00065 -0.00335 0.01599 0.01303 1.34841 A52 1.79190 -0.00032 0.06072 -0.00785 0.05268 1.84458 A53 0.47656 0.00023 -0.01861 0.00223 -0.01540 0.46116 A54 2.01833 0.00140 0.00085 0.01204 0.01198 2.03031 A55 0.90938 0.00032 0.01231 0.01324 0.02489 0.93427 A56 2.12570 0.00024 0.04004 -0.00079 0.04013 2.16583 D1 1.12281 0.00001 -0.00421 -0.00528 -0.00954 1.11327 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.02309 0.00035 -0.01934 0.00618 -0.01326 -2.03635 D4 -3.13105 -0.00045 0.04005 -0.01356 0.02675 -3.10430 D5 2.02933 -0.00046 0.04426 -0.00828 0.03628 2.06561 D6 0.00624 -0.00011 0.02492 -0.00211 0.02302 0.02926 D7 0.86171 -0.00009 0.00500 -0.00667 -0.00237 0.85934 D8 -0.26109 -0.00010 0.00921 -0.00140 0.00717 -0.25393 D9 -2.28418 0.00024 -0.01013 0.00478 -0.00610 -2.29028 D10 1.33275 0.00014 -0.01509 -0.00397 -0.01857 1.31417 D11 0.20994 0.00013 -0.01088 0.00131 -0.00904 0.20090 D12 -1.81315 0.00048 -0.03022 0.00749 -0.02230 -1.83545 D13 0.05415 -0.00066 0.00617 -0.02481 -0.01830 0.03586 D14 -1.06866 -0.00067 0.01038 -0.01954 -0.00876 -1.07742 D15 -3.09174 -0.00033 -0.00896 -0.01336 -0.02202 -3.11377 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.44910 0.00019 -0.01277 0.00680 -0.00598 -1.45508 D18 2.67694 0.00041 -0.01017 0.01465 0.00443 2.68137 D19 0.66984 0.00017 0.00535 0.00292 0.00840 0.67824 D20 -0.90759 0.00023 -0.01121 0.00744 -0.00362 -0.91121 D21 -1.97793 0.00035 -0.02315 0.00539 -0.01811 -1.99604 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.15715 0.00021 0.00260 0.00785 0.01041 -2.14674 D24 2.11894 -0.00002 0.01812 -0.00388 0.01438 2.13332 D25 0.54151 0.00004 0.00156 0.00064 0.00236 0.54387 D26 -0.52883 0.00016 -0.01039 -0.00141 -0.01213 -0.54096 D27 1.69674 -0.00014 0.00217 -0.00452 -0.00232 1.69442 D28 -0.46041 0.00008 0.00477 0.00332 0.00809 -0.45232 D29 -2.46751 -0.00016 0.02029 -0.00840 0.01206 -2.45545 D30 2.23825 -0.00010 0.00373 -0.00388 0.00004 2.23829 D31 1.16791 0.00002 -0.00822 -0.00593 -0.01445 1.15346 D32 2.15574 0.00025 -0.00343 0.00455 0.00096 2.15670 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.16637 -0.00007 -0.00936 0.00091 -0.00871 -2.17507 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.15574 -0.00025 0.00343 -0.00455 -0.00096 -2.15670 D37 1.96107 -0.00032 -0.00594 -0.00364 -0.00966 1.95141 D38 -1.96107 0.00032 0.00594 0.00364 0.00966 -1.95141 D39 2.16637 0.00007 0.00936 -0.00091 0.00871 2.17507 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.44910 -0.00019 0.01277 -0.00680 0.00598 1.45508 D44 -1.69674 0.00014 -0.00217 0.00452 0.00232 -1.69442 D45 0.52883 -0.00016 0.01039 0.00141 0.01213 0.54096 D46 1.97793 -0.00035 0.02315 -0.00539 0.01811 1.99604 D47 -1.16791 -0.00002 0.00822 0.00593 0.01445 -1.15346 D48 -0.54151 -0.00004 -0.00156 -0.00064 -0.00236 -0.54387 D49 0.90759 -0.00023 0.01121 -0.00744 0.00362 0.91121 D50 -2.23825 0.00010 -0.00373 0.00388 -0.00004 -2.23829 D51 -2.11894 0.00002 -0.01812 0.00388 -0.01438 -2.13332 D52 -0.66984 -0.00017 -0.00535 -0.00292 -0.00840 -0.67824 D53 2.46751 0.00016 -0.02029 0.00840 -0.01206 2.45545 D54 2.15715 -0.00021 -0.00260 -0.00785 -0.01041 2.14674 D55 -2.67694 -0.00041 0.01017 -0.01465 -0.00443 -2.68137 D56 0.46041 -0.00008 -0.00477 -0.00332 -0.00809 0.45232 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.20994 -0.00013 0.01088 -0.00131 0.00904 -0.20090 D59 1.06866 0.00067 -0.01038 0.01954 0.00876 1.07742 D60 -2.02933 0.00046 -0.04426 0.00828 -0.03628 -2.06561 D61 0.26109 0.00010 -0.00921 0.00140 -0.00717 0.25393 D62 -1.12281 -0.00001 0.00421 0.00528 0.00954 -1.11327 D63 -1.33275 -0.00014 0.01509 0.00397 0.01857 -1.31417 D64 -0.05415 0.00066 -0.00617 0.02481 0.01830 -0.03586 D65 3.13105 0.00045 -0.04005 0.01356 -0.02675 3.10430 D66 -0.86171 0.00009 -0.00500 0.00667 0.00237 -0.85934 D67 2.02309 -0.00035 0.01934 -0.00618 0.01326 2.03635 D68 1.81315 -0.00048 0.03022 -0.00749 0.02230 1.83545 D69 3.09174 0.00033 0.00896 0.01336 0.02202 3.11377 D70 -0.00624 0.00011 -0.02492 0.00211 -0.02302 -0.02926 D71 2.28418 -0.00024 0.01013 -0.00478 0.00610 2.29028 Item Value Threshold Converged? Maximum Force 0.001546 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.160051 0.001800 NO RMS Displacement 0.027307 0.001200 NO Predicted change in Energy=-5.370497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199780 1.178133 -1.710319 2 6 0 0.441396 0.032677 -1.480709 3 6 0 -0.171707 -1.160706 -0.792173 4 6 0 -0.171707 -1.160706 0.792173 5 6 0 0.441396 0.032677 1.480709 6 6 0 -0.199780 1.178133 1.710319 7 1 0 0.265438 2.005085 -2.240419 8 1 0 1.475579 -0.064796 -1.813440 9 1 0 1.475579 -0.064796 1.813440 10 1 0 -1.223861 1.334289 1.375461 11 1 0 0.265438 2.005085 2.240419 12 1 0 -1.223861 1.334289 -1.375461 13 1 0 0.336524 -2.071776 -1.129321 14 1 0 -1.209650 -1.252865 -1.131094 15 1 0 -1.209650 -1.252865 1.131094 16 1 0 0.336524 -2.071776 1.129321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332628 0.000000 3 C 2.512757 1.508025 0.000000 4 C 3.425409 2.639328 1.584346 0.000000 5 C 3.450484 2.961417 2.639328 1.508025 0.000000 6 C 3.420639 3.450484 3.425409 2.512757 1.332628 7 H 1.086869 2.120970 3.508667 4.405672 4.215228 8 H 2.088620 1.090754 2.226556 3.271665 3.454048 9 H 4.094946 3.454048 3.271665 2.226556 1.090754 10 H 3.255022 3.553165 3.468526 2.769884 2.116212 11 H 4.063079 4.215228 4.405672 3.508667 2.120970 12 H 1.088695 2.116212 2.769884 3.468526 3.553165 13 H 3.344711 2.136163 1.096365 2.186433 3.354396 14 H 2.695383 2.121509 1.095758 2.187413 3.346652 15 H 3.873398 3.346652 2.187413 1.095758 2.121509 16 H 4.348918 3.354396 2.186433 1.096365 2.136163 6 7 8 9 10 6 C 0.000000 7 H 4.063079 0.000000 8 H 4.094946 2.435397 0.000000 9 H 2.088620 4.709843 3.626880 0.000000 10 H 1.088695 3.967691 4.406076 3.071846 0.000000 11 H 1.086869 4.480838 4.709843 2.435397 1.848278 12 H 3.255022 1.848278 3.071846 4.406076 2.750923 13 H 4.348918 4.226155 2.406955 3.739687 4.506664 14 H 3.873398 3.744426 3.014557 4.158394 3.602275 15 H 2.695383 4.915000 4.158394 3.014557 2.598708 16 H 3.344711 5.289707 3.739687 2.406955 3.754553 11 12 13 14 15 11 H 0.000000 12 H 3.967691 0.000000 13 H 5.289707 3.754553 0.000000 14 H 4.915000 2.598708 1.749649 0.000000 15 H 3.744426 3.602275 2.858452 2.262188 0.000000 16 H 4.226155 4.506664 2.258643 2.858452 1.749649 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188516 -1.169586 1.710319 2 6 0 0.438866 -0.016517 1.480709 3 6 0 -0.188516 1.169422 0.792173 4 6 0 -0.188516 1.169422 -0.792173 5 6 0 0.438866 -0.016517 -1.480709 6 6 0 -0.188516 -1.169586 -1.710319 7 1 0 0.286594 -1.990895 2.240419 8 1 0 1.471804 0.093362 1.813440 9 1 0 1.471804 0.093362 -1.813440 10 1 0 -1.210649 -1.338022 -1.375461 11 1 0 0.286594 -1.990895 -2.240419 12 1 0 -1.210649 -1.338022 1.375461 13 1 0 0.308743 2.086526 1.129321 14 1 0 -1.227491 1.249116 1.131094 15 1 0 -1.227491 1.249116 -1.131094 16 1 0 0.308743 2.086526 -1.129321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7573829 2.7978846 1.9992016 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 220.5250539732 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758187. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.596327689 A.U. after 12 cycles Convg = 0.3787D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000668472 0.000432853 -0.002333582 2 6 0.000211132 -0.000321687 -0.001550122 3 6 0.000395230 -0.000981029 0.000808720 4 6 0.000395230 -0.000981029 -0.000808720 5 6 0.000211132 -0.000321687 0.001550122 6 6 -0.000668472 0.000432853 0.002333582 7 1 0.000778969 0.000450325 0.001361993 8 1 0.000062242 -0.000000412 0.000788877 9 1 0.000062242 -0.000000412 -0.000788877 10 1 -0.000312315 -0.000315719 0.001768001 11 1 0.000778969 0.000450325 -0.001361993 12 1 -0.000312315 -0.000315719 -0.001768001 13 1 -0.000192663 0.000707143 -0.000817618 14 1 -0.000274123 0.000028526 0.001102655 15 1 -0.000274123 0.000028526 -0.001102655 16 1 -0.000192663 0.000707143 0.000817618 ------------------------------------------------------------------- Cartesian Forces: Max 0.002333582 RMS 0.000901729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001143013 RMS 0.000299064 Search for a local minimum. Step number 20 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 19 20 DE= -7.02D-04 DEPred=-5.37D-04 R= 1.31D+00 SS= 1.41D+00 RLast= 5.09D-01 DXNew= 5.0432D+00 1.5280D+00 Trust test= 1.31D+00 RLast= 5.09D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00179 0.01183 0.02096 0.02133 0.02836 Eigenvalues --- 0.03171 0.03297 0.03453 0.03521 0.04483 Eigenvalues --- 0.04490 0.05163 0.05361 0.05928 0.06392 Eigenvalues --- 0.07505 0.08545 0.09027 0.09921 0.11499 Eigenvalues --- 0.11904 0.13375 0.13420 0.13767 0.13943 Eigenvalues --- 0.15353 0.15418 0.15926 0.24620 0.26264 Eigenvalues --- 0.26773 0.28472 0.29361 0.29420 0.34144 Eigenvalues --- 0.34649 0.36434 0.36759 0.39463 0.42356 Eigenvalues --- 0.43865 0.66134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-6.23053232D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53223 -0.59156 0.05933 Iteration 1 RMS(Cart)= 0.01520482 RMS(Int)= 0.00009908 Iteration 2 RMS(Cart)= 0.00008863 RMS(Int)= 0.00007453 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007453 ClnCor: largest displacement from symmetrization is 1.45D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51830 0.00061 0.00078 -0.00019 0.00058 2.51888 R2 6.46407 0.00069 0.08015 0.03461 0.11479 6.57886 R3 2.05388 -0.00003 -0.00049 -0.00076 -0.00130 2.05258 R4 6.15110 0.00114 0.09216 0.04185 0.13411 6.28521 R5 7.67811 -0.00012 0.10304 0.02047 0.12349 7.80160 R6 2.05733 -0.00021 0.00017 -0.00024 -0.00019 2.05715 R7 2.84975 0.00050 0.00133 0.00495 0.00627 2.85602 R8 5.59627 0.00029 0.04653 0.01548 0.06194 5.65821 R9 2.06123 -0.00018 0.00035 -0.00069 -0.00034 2.06089 R10 2.99398 -0.00007 0.00858 -0.01054 -0.00188 2.99210 R11 2.07183 -0.00038 0.00026 -0.00035 -0.00012 2.07171 R12 2.07068 0.00010 0.00086 0.00029 0.00108 2.07176 R13 4.13361 -0.00045 0.00685 -0.01022 -0.00339 4.13022 R14 4.13176 0.00017 -0.00232 0.00136 -0.00094 4.13082 R15 2.84975 0.00050 0.00133 0.00495 0.00627 2.85602 R16 4.13176 0.00017 -0.00232 0.00136 -0.00094 4.13082 R17 4.13361 -0.00045 0.00685 -0.01022 -0.00339 4.13022 R18 2.07068 0.00010 0.00086 0.00029 0.00108 2.07176 R19 2.07183 -0.00038 0.00026 -0.00035 -0.00012 2.07171 R20 2.51830 0.00061 0.00078 -0.00019 0.00058 2.51888 R21 2.06123 -0.00018 0.00035 -0.00069 -0.00034 2.06089 R22 7.67811 -0.00012 0.10304 0.02047 0.12349 7.80160 R23 2.05733 -0.00021 0.00017 -0.00024 -0.00019 2.05715 R24 2.05388 -0.00003 -0.00049 -0.00076 -0.00130 2.05258 R25 6.15110 0.00114 0.09216 0.04185 0.13411 6.28521 A1 1.39763 -0.00004 -0.00672 -0.00387 -0.01062 1.38701 A2 2.13186 -0.00025 -0.00451 -0.00149 -0.00609 2.12577 A3 1.60007 -0.00013 -0.00963 -0.00474 -0.01432 1.58575 A4 1.52310 -0.00008 -0.01093 -0.00455 -0.01543 1.50767 A5 2.12102 -0.00010 -0.00157 0.00056 -0.00105 2.11996 A6 2.16583 -0.00030 0.01766 -0.00679 0.01091 2.17674 A7 1.84458 -0.00058 0.02243 -0.00879 0.01349 1.85807 A8 2.03031 0.00035 0.00630 0.00094 0.00709 2.03740 A9 0.46116 0.00008 -0.00648 -0.00064 -0.00693 0.45423 A10 0.93427 0.00031 0.01211 0.00624 0.01815 0.95242 A11 1.34841 0.00039 0.00724 0.00536 0.01260 1.36100 A12 2.16913 0.00011 0.00285 0.00188 0.00473 2.17385 A13 1.74396 0.00004 0.00672 0.00387 0.01062 1.75458 A14 2.07195 0.00011 0.00014 0.00070 0.00087 2.07282 A15 1.09665 0.00002 -0.00723 -0.00424 -0.01147 1.08518 A16 2.04209 -0.00022 -0.00301 -0.00254 -0.00557 2.03651 A17 1.88078 -0.00025 0.00041 -0.00533 -0.00501 1.87578 A18 2.04494 -0.00002 0.00723 0.00424 0.01147 2.05641 A19 1.90576 -0.00050 -0.00141 -0.00678 -0.00815 1.89762 A20 1.88646 0.00041 0.00268 -0.00249 0.00009 1.88655 A21 2.24939 0.00014 0.00970 0.00358 0.01323 2.26262 A22 2.26075 -0.00024 0.00556 0.00334 0.00886 2.26961 A23 1.84845 0.00008 -0.00118 -0.00238 -0.00360 1.84485 A24 2.04354 0.00039 -0.00882 0.00728 -0.00152 2.04202 A25 1.38598 0.00054 -0.00872 0.00922 0.00056 1.38653 A26 1.38873 -0.00046 -0.00041 -0.00238 -0.00281 1.38592 A27 2.04537 -0.00027 -0.00299 -0.00077 -0.00378 2.04159 A28 0.82309 0.00000 -0.00063 0.00014 -0.00053 0.82256 A29 2.04494 -0.00002 0.00723 0.00424 0.01147 2.05641 A30 2.26075 -0.00024 0.00556 0.00334 0.00886 2.26961 A31 2.24939 0.00014 0.00970 0.00358 0.01323 2.26262 A32 1.88646 0.00041 0.00268 -0.00249 0.00009 1.88655 A33 1.90576 -0.00050 -0.00141 -0.00678 -0.00815 1.89762 A34 0.82309 0.00000 -0.00063 0.00014 -0.00053 0.82256 A35 2.04537 -0.00027 -0.00299 -0.00077 -0.00378 2.04159 A36 1.38598 0.00054 -0.00872 0.00922 0.00056 1.38653 A37 1.38873 -0.00046 -0.00041 -0.00238 -0.00281 1.38592 A38 2.04354 0.00039 -0.00882 0.00728 -0.00152 2.04202 A39 1.84845 0.00008 -0.00118 -0.00238 -0.00360 1.84485 A40 1.09665 0.00002 -0.00723 -0.00424 -0.01147 1.08518 A41 1.74396 0.00004 0.00672 0.00387 0.01062 1.75458 A42 1.88078 -0.00025 0.00041 -0.00533 -0.00501 1.87578 A43 2.16913 0.00011 0.00285 0.00188 0.00473 2.17385 A44 2.04209 -0.00022 -0.00301 -0.00254 -0.00557 2.03651 A45 2.07195 0.00011 0.00014 0.00070 0.00087 2.07282 A46 1.39763 -0.00004 -0.00672 -0.00387 -0.01062 1.38701 A47 1.52310 -0.00008 -0.01093 -0.00455 -0.01543 1.50767 A48 2.12102 -0.00010 -0.00157 0.00056 -0.00105 2.11996 A49 2.13186 -0.00025 -0.00451 -0.00149 -0.00609 2.12577 A50 1.60007 -0.00013 -0.00963 -0.00474 -0.01432 1.58575 A51 1.34841 0.00039 0.00724 0.00536 0.01260 1.36100 A52 1.84458 -0.00058 0.02243 -0.00879 0.01349 1.85807 A53 0.46116 0.00008 -0.00648 -0.00064 -0.00693 0.45423 A54 2.03031 0.00035 0.00630 0.00094 0.00709 2.03740 A55 0.93427 0.00031 0.01211 0.00624 0.01815 0.95242 A56 2.16583 -0.00030 0.01766 -0.00679 0.01091 2.17674 D1 1.11327 0.00003 -0.00469 -0.00283 -0.00747 1.10580 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.03635 0.00024 -0.00527 0.00353 -0.00171 -2.03806 D4 -3.10430 -0.00063 0.01053 -0.01541 -0.00479 -3.10910 D5 2.06561 -0.00067 0.01522 -0.01259 0.00268 2.06829 D6 0.02926 -0.00043 0.00995 -0.00906 0.00097 0.03023 D7 0.85934 0.00005 -0.00172 -0.00122 -0.00307 0.85627 D8 -0.25393 0.00001 0.00296 0.00160 0.00440 -0.24953 D9 -2.29028 0.00025 -0.00231 0.00513 0.00269 -2.28759 D10 1.31417 0.00014 -0.00849 -0.00183 -0.01018 1.30399 D11 0.20090 0.00011 -0.00381 0.00100 -0.00271 0.19819 D12 -1.83545 0.00034 -0.00908 0.00453 -0.00442 -1.83987 D13 0.03586 -0.00030 -0.01031 -0.00512 -0.01540 0.02046 D14 -1.07742 -0.00033 -0.00562 -0.00230 -0.00792 -1.08534 D15 -3.11377 -0.00010 -0.01089 0.00123 -0.00963 -3.12340 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.45508 0.00000 -0.00200 -0.00094 -0.00294 -1.45802 D18 2.68137 -0.00005 0.00330 -0.00871 -0.00539 2.67598 D19 0.67824 -0.00011 0.00398 -0.00103 0.00300 0.68124 D20 -0.91121 0.00013 -0.00089 0.00292 0.00215 -0.90906 D21 -1.99604 0.00017 -0.00750 -0.00068 -0.00823 -2.00426 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.14674 -0.00005 0.00530 -0.00777 -0.00245 -2.14919 D24 2.13332 -0.00011 0.00598 -0.00010 0.00593 2.13926 D25 0.54387 0.00013 0.00111 0.00386 0.00508 0.54895 D26 -0.54096 0.00017 -0.00550 0.00026 -0.00529 -0.54625 D27 1.69442 -0.00020 -0.00144 -0.00720 -0.00862 1.68580 D28 -0.45232 -0.00025 0.00386 -0.01497 -0.01107 -0.46339 D29 -2.45545 -0.00031 0.00454 -0.00730 -0.00268 -2.45813 D30 2.23829 -0.00007 -0.00033 -0.00335 -0.00353 2.23475 D31 1.15346 -0.00003 -0.00693 -0.00695 -0.01391 1.13955 D32 2.15670 0.00011 0.00083 0.00075 0.00148 2.15818 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.17507 -0.00003 -0.00377 -0.00046 -0.00422 -2.17930 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.15670 -0.00011 -0.00083 -0.00075 -0.00148 -2.15818 D37 1.95141 -0.00014 -0.00459 -0.00121 -0.00571 1.94571 D38 -1.95141 0.00014 0.00459 0.00121 0.00571 -1.94571 D39 2.17507 0.00003 0.00377 0.00046 0.00422 2.17930 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.45508 0.00000 0.00200 0.00094 0.00294 1.45802 D44 -1.69442 0.00020 0.00144 0.00720 0.00862 -1.68580 D45 0.54096 -0.00017 0.00550 -0.00026 0.00529 0.54625 D46 1.99604 -0.00017 0.00750 0.00068 0.00823 2.00426 D47 -1.15346 0.00003 0.00693 0.00695 0.01391 -1.13955 D48 -0.54387 -0.00013 -0.00111 -0.00386 -0.00508 -0.54895 D49 0.91121 -0.00013 0.00089 -0.00292 -0.00215 0.90906 D50 -2.23829 0.00007 0.00033 0.00335 0.00353 -2.23475 D51 -2.13332 0.00011 -0.00598 0.00010 -0.00593 -2.13926 D52 -0.67824 0.00011 -0.00398 0.00103 -0.00300 -0.68124 D53 2.45545 0.00031 -0.00454 0.00730 0.00268 2.45813 D54 2.14674 0.00005 -0.00530 0.00777 0.00245 2.14919 D55 -2.68137 0.00005 -0.00330 0.00871 0.00539 -2.67598 D56 0.45232 0.00025 -0.00386 0.01497 0.01107 0.46339 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.20090 -0.00011 0.00381 -0.00100 0.00271 -0.19819 D59 1.07742 0.00033 0.00562 0.00230 0.00792 1.08534 D60 -2.06561 0.00067 -0.01522 0.01259 -0.00268 -2.06829 D61 0.25393 -0.00001 -0.00296 -0.00160 -0.00440 0.24953 D62 -1.11327 -0.00003 0.00469 0.00283 0.00747 -1.10580 D63 -1.31417 -0.00014 0.00849 0.00183 0.01018 -1.30399 D64 -0.03586 0.00030 0.01031 0.00512 0.01540 -0.02046 D65 3.10430 0.00063 -0.01053 0.01541 0.00479 3.10910 D66 -0.85934 -0.00005 0.00172 0.00122 0.00307 -0.85627 D67 2.03635 -0.00024 0.00527 -0.00353 0.00171 2.03806 D68 1.83545 -0.00034 0.00908 -0.00453 0.00442 1.83987 D69 3.11377 0.00010 0.01089 -0.00123 0.00963 3.12340 D70 -0.02926 0.00043 -0.00995 0.00906 -0.00097 -0.03023 D71 2.29028 -0.00025 0.00231 -0.00513 -0.00269 2.28759 Item Value Threshold Converged? Maximum Force 0.001143 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.081463 0.001800 NO RMS Displacement 0.015209 0.001200 NO Predicted change in Energy=-2.102812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200828 1.178418 -1.740693 2 6 0 0.438618 0.034528 -1.497097 3 6 0 -0.171090 -1.154923 -0.791677 4 6 0 -0.171090 -1.154923 0.791677 5 6 0 0.438618 0.034528 1.497097 6 6 0 -0.200828 1.178418 1.740693 7 1 0 0.272022 1.995147 -2.278423 8 1 0 1.473798 -0.068045 -1.824570 9 1 0 1.473798 -0.068045 1.824570 10 1 0 -1.228902 1.334439 1.418570 11 1 0 0.272022 1.995147 2.278423 12 1 0 -1.228902 1.334439 -1.418570 13 1 0 0.339744 -2.064254 -1.129383 14 1 0 -1.209422 -1.255269 -1.128928 15 1 0 -1.209422 -1.255269 1.128928 16 1 0 0.339744 -2.064254 1.129383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332935 0.000000 3 C 2.519126 1.511342 0.000000 4 C 3.443582 2.650476 1.583353 0.000000 5 C 3.492944 2.994194 2.650476 1.511342 0.000000 6 C 3.481385 3.492944 3.443582 2.519126 1.332935 7 H 1.086180 2.117133 3.511368 4.420950 4.257503 8 H 2.089277 1.090576 2.225720 3.275928 3.480745 9 H 4.131481 3.480745 3.275928 2.225720 1.090576 10 H 3.325991 3.601597 3.493004 2.776487 2.115787 11 H 4.128428 4.257503 4.420950 3.511368 2.117133 12 H 1.088595 2.115787 2.776487 3.493004 3.601597 13 H 3.343777 2.133044 1.096303 2.185934 3.363490 14 H 2.704505 2.124891 1.096331 2.185618 3.357919 15 H 3.895487 3.357919 2.185618 1.096331 2.124891 16 H 4.363998 3.363490 2.185934 1.096303 2.133044 6 7 8 9 10 6 C 0.000000 7 H 4.128428 0.000000 8 H 4.131481 2.430434 0.000000 9 H 2.089277 4.747165 3.649139 0.000000 10 H 1.088595 4.044386 4.448539 3.071869 0.000000 11 H 1.086180 4.556846 4.747165 2.430434 1.851662 12 H 3.325991 1.851662 3.071869 4.448539 2.837140 13 H 4.363998 4.219433 2.398794 3.741225 4.528115 14 H 3.895487 3.752495 3.015474 4.163210 3.632727 15 H 2.704505 4.936590 4.163210 3.015474 2.605927 16 H 3.343777 5.300610 3.741225 2.398794 3.754383 11 12 13 14 15 11 H 0.000000 12 H 4.044386 0.000000 13 H 5.300610 3.754383 0.000000 14 H 4.936590 2.605927 1.747676 0.000000 15 H 3.752495 3.632727 2.855581 2.257856 0.000000 16 H 4.219433 4.528115 2.258767 2.855581 1.747676 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188018 -1.168294 1.740693 2 6 0 0.436800 -0.016347 1.497097 3 6 0 -0.188018 1.165237 0.791677 4 6 0 -0.188018 1.165237 -0.791677 5 6 0 0.436800 -0.016347 -1.497097 6 6 0 -0.188018 -1.168294 -1.740693 7 1 0 0.295202 -1.978930 2.278423 8 1 0 1.470588 0.099410 1.824570 9 1 0 1.470588 0.099410 -1.824570 10 1 0 -1.214019 -1.337403 -1.418570 11 1 0 0.295202 -1.978930 -2.278423 12 1 0 -1.214019 -1.337403 1.418570 13 1 0 0.311186 2.081005 1.129383 14 1 0 -1.227544 1.252342 1.128928 15 1 0 -1.227544 1.252342 -1.128928 16 1 0 0.311186 2.081005 -1.129383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7782395 2.7328387 1.9688654 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 219.8068811681 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758187. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.596640112 A.U. after 11 cycles Convg = 0.4163D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000524667 -0.001130728 -0.002205420 2 6 -0.000085196 -0.001032578 0.001152535 3 6 0.000401222 -0.000208799 -0.001012155 4 6 0.000401222 -0.000208799 0.001012155 5 6 -0.000085196 -0.001032578 -0.001152535 6 6 -0.000524667 -0.001130728 0.002205420 7 1 0.000339933 0.001088995 0.001089662 8 1 0.000212343 0.000279771 0.000733585 9 1 0.000212343 0.000279771 -0.000733585 10 1 -0.000108355 0.000217354 0.001394848 11 1 0.000339933 0.001088995 -0.001089662 12 1 -0.000108355 0.000217354 -0.001394848 13 1 -0.000178166 0.000387377 -0.000438157 14 1 -0.000057112 0.000398608 0.001171188 15 1 -0.000057112 0.000398608 -0.001171188 16 1 -0.000178166 0.000387377 0.000438157 ------------------------------------------------------------------- Cartesian Forces: Max 0.002205420 RMS 0.000844371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000820593 RMS 0.000261124 Search for a local minimum. Step number 21 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 20 21 DE= -3.12D-04 DEPred=-2.10D-04 R= 1.49D+00 SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0432D+00 9.0419D-01 Trust test= 1.49D+00 RLast= 3.01D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00153 0.00986 0.02085 0.02138 0.02615 Eigenvalues --- 0.02840 0.03157 0.03453 0.03500 0.04200 Eigenvalues --- 0.04526 0.05159 0.05278 0.05895 0.06398 Eigenvalues --- 0.07597 0.08474 0.08906 0.09869 0.11326 Eigenvalues --- 0.11891 0.13330 0.13482 0.13711 0.14113 Eigenvalues --- 0.15365 0.15785 0.15889 0.24515 0.26162 Eigenvalues --- 0.26790 0.28429 0.29330 0.29657 0.34155 Eigenvalues --- 0.34729 0.36434 0.36808 0.39600 0.43294 Eigenvalues --- 0.44018 0.65889 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-5.09839461D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.83061 -0.69024 -0.30974 0.16938 Iteration 1 RMS(Cart)= 0.01527855 RMS(Int)= 0.00013849 Iteration 2 RMS(Cart)= 0.00010282 RMS(Int)= 0.00011214 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011214 ClnCor: largest displacement from symmetrization is 5.64D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51888 0.00045 0.00082 0.00005 0.00081 2.51970 R2 6.57886 0.00027 0.08037 0.03555 0.11581 6.69468 R3 2.05258 0.00041 -0.00119 0.00076 -0.00053 2.05205 R4 6.28521 0.00082 0.09966 0.05336 0.15297 6.43819 R5 7.80160 -0.00011 0.07708 0.02869 0.10598 7.90757 R6 2.05715 -0.00017 -0.00057 -0.00024 -0.00073 2.05642 R7 2.85602 -0.00073 0.00526 -0.00283 0.00237 2.85839 R8 5.65821 -0.00056 0.04924 -0.00002 0.04907 5.70728 R9 2.06089 -0.00004 -0.00041 -0.00023 -0.00064 2.06025 R10 2.99210 0.00019 0.00264 0.00176 0.00433 2.99644 R11 2.07171 -0.00031 -0.00081 -0.00041 -0.00117 2.07054 R12 2.07176 -0.00012 0.00023 -0.00079 -0.00056 2.07120 R13 4.13022 -0.00035 -0.00264 -0.00719 -0.00987 4.12034 R14 4.13082 0.00013 0.00245 0.00101 0.00346 4.13428 R15 2.85602 -0.00073 0.00526 -0.00283 0.00237 2.85839 R16 4.13082 0.00013 0.00245 0.00101 0.00346 4.13428 R17 4.13022 -0.00035 -0.00264 -0.00719 -0.00987 4.12034 R18 2.07176 -0.00012 0.00023 -0.00079 -0.00056 2.07120 R19 2.07171 -0.00031 -0.00081 -0.00041 -0.00117 2.07054 R20 2.51888 0.00045 0.00082 0.00005 0.00081 2.51970 R21 2.06089 -0.00004 -0.00041 -0.00023 -0.00064 2.06025 R22 7.80160 -0.00011 0.07708 0.02869 0.10598 7.90757 R23 2.05715 -0.00017 -0.00057 -0.00024 -0.00073 2.05642 R24 2.05258 0.00041 -0.00119 0.00076 -0.00053 2.05205 R25 6.28521 0.00082 0.09966 0.05336 0.15297 6.43819 A1 1.38701 -0.00013 -0.00624 -0.00718 -0.01343 1.37358 A2 2.12577 0.00028 -0.00581 0.00187 -0.00397 2.12180 A3 1.58575 -0.00014 -0.00973 -0.00787 -0.01753 1.56822 A4 1.50767 -0.00004 -0.00940 -0.00760 -0.01695 1.49072 A5 2.11996 0.00010 -0.00198 0.00153 -0.00035 2.11961 A6 2.17674 -0.00049 0.00413 -0.00396 -0.00038 2.17636 A7 1.85807 -0.00054 0.00258 -0.00408 -0.00163 1.85645 A8 2.03740 -0.00038 0.00734 -0.00337 0.00428 2.04168 A9 0.45423 0.00001 -0.00301 -0.00159 -0.00484 0.44939 A10 0.95242 0.00032 0.01532 0.01139 0.02678 0.97920 A11 1.36100 0.00026 0.01318 0.00947 0.02247 1.38347 A12 2.17385 0.00003 0.00395 -0.00091 0.00297 2.17683 A13 1.75458 0.00013 0.00624 0.00718 0.01343 1.76801 A14 2.07282 0.00000 0.00111 -0.00065 0.00065 2.07347 A15 1.08518 0.00001 -0.00828 -0.00017 -0.00843 1.07675 A16 2.03651 -0.00003 -0.00507 0.00157 -0.00363 2.03288 A17 1.87578 -0.00020 -0.00557 -0.00605 -0.01166 1.86412 A18 2.05641 -0.00001 0.00828 0.00017 0.00843 2.06484 A19 1.89762 -0.00017 -0.00666 0.00206 -0.00458 1.89304 A20 1.88655 0.00017 0.00100 0.00118 0.00231 1.88886 A21 2.26262 -0.00001 0.00944 -0.00082 0.00853 2.27115 A22 2.26961 -0.00010 0.00572 0.00135 0.00714 2.27675 A23 1.84485 0.00021 -0.00047 0.00278 0.00228 1.84713 A24 2.04202 0.00020 -0.00029 0.00037 0.00007 2.04209 A25 1.38653 0.00025 0.00115 0.00004 0.00117 1.38771 A26 1.38592 -0.00036 -0.00463 -0.00746 -0.01203 1.37389 A27 2.04159 -0.00021 -0.00432 -0.00489 -0.00908 2.03251 A28 0.82256 0.00000 -0.00029 0.00132 0.00106 0.82362 A29 2.05641 -0.00001 0.00828 0.00017 0.00843 2.06484 A30 2.26961 -0.00010 0.00572 0.00135 0.00714 2.27675 A31 2.26262 -0.00001 0.00944 -0.00082 0.00853 2.27115 A32 1.88655 0.00017 0.00100 0.00118 0.00231 1.88886 A33 1.89762 -0.00017 -0.00666 0.00206 -0.00458 1.89304 A34 0.82256 0.00000 -0.00029 0.00132 0.00106 0.82362 A35 2.04159 -0.00021 -0.00432 -0.00489 -0.00908 2.03251 A36 1.38653 0.00025 0.00115 0.00004 0.00117 1.38771 A37 1.38592 -0.00036 -0.00463 -0.00746 -0.01203 1.37389 A38 2.04202 0.00020 -0.00029 0.00037 0.00007 2.04209 A39 1.84485 0.00021 -0.00047 0.00278 0.00228 1.84713 A40 1.08518 0.00001 -0.00828 -0.00017 -0.00843 1.07675 A41 1.75458 0.00013 0.00624 0.00718 0.01343 1.76801 A42 1.87578 -0.00020 -0.00557 -0.00605 -0.01166 1.86412 A43 2.17385 0.00003 0.00395 -0.00091 0.00297 2.17683 A44 2.03651 -0.00003 -0.00507 0.00157 -0.00363 2.03288 A45 2.07282 0.00000 0.00111 -0.00065 0.00065 2.07347 A46 1.38701 -0.00013 -0.00624 -0.00718 -0.01343 1.37358 A47 1.50767 -0.00004 -0.00940 -0.00760 -0.01695 1.49072 A48 2.11996 0.00010 -0.00198 0.00153 -0.00035 2.11961 A49 2.12577 0.00028 -0.00581 0.00187 -0.00397 2.12180 A50 1.58575 -0.00014 -0.00973 -0.00787 -0.01753 1.56822 A51 1.36100 0.00026 0.01318 0.00947 0.02247 1.38347 A52 1.85807 -0.00054 0.00258 -0.00408 -0.00163 1.85645 A53 0.45423 0.00001 -0.00301 -0.00159 -0.00484 0.44939 A54 2.03740 -0.00038 0.00734 -0.00337 0.00428 2.04168 A55 0.95242 0.00032 0.01532 0.01139 0.02678 0.97920 A56 2.17674 -0.00049 0.00413 -0.00396 -0.00038 2.17636 D1 1.10580 0.00011 -0.00643 0.00478 -0.00162 1.10418 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.03806 0.00015 0.00182 0.00273 0.00461 -2.03345 D4 -3.10910 -0.00045 -0.01079 -0.00439 -0.01511 -3.12421 D5 2.06829 -0.00056 -0.00436 -0.00917 -0.01350 2.05479 D6 0.03023 -0.00041 -0.00254 -0.00644 -0.00889 0.02134 D7 0.85627 0.00015 -0.00420 0.00646 0.00237 0.85865 D8 -0.24953 0.00004 0.00223 0.00169 0.00399 -0.24554 D9 -2.28759 0.00020 0.00405 0.00442 0.00860 -2.27899 D10 1.30399 0.00017 -0.00708 0.00498 -0.00219 1.30180 D11 0.19819 0.00007 -0.00065 0.00020 -0.00058 0.19762 D12 -1.83987 0.00022 0.00118 0.00293 0.00403 -1.83583 D13 0.02046 -0.00009 -0.01698 -0.00100 -0.01807 0.00238 D14 -1.08534 -0.00020 -0.01055 -0.00578 -0.01646 -1.10180 D15 -3.12340 -0.00005 -0.00873 -0.00305 -0.01185 -3.13525 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.45802 -0.00018 0.00009 -0.01018 -0.01011 -1.46812 D18 2.67598 -0.00020 -0.00117 -0.01183 -0.01299 2.66299 D19 0.68124 -0.00045 0.00226 -0.01675 -0.01451 0.66673 D20 -0.90906 -0.00010 0.00423 -0.00743 -0.00315 -0.91221 D21 -2.00426 -0.00004 -0.00326 -0.00953 -0.01272 -2.01699 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.14919 -0.00002 -0.00126 -0.00165 -0.00288 -2.15207 D24 2.13926 -0.00027 0.00217 -0.00657 -0.00440 2.13485 D25 0.54895 0.00008 0.00414 0.00275 0.00696 0.55591 D26 -0.54625 0.00014 -0.00335 0.00065 -0.00262 -0.54886 D27 1.68580 -0.00022 -0.00806 -0.00817 -0.01620 1.66959 D28 -0.46339 -0.00024 -0.00932 -0.00981 -0.01908 -0.48248 D29 -2.45813 -0.00049 -0.00589 -0.01474 -0.02061 -2.47874 D30 2.23475 -0.00014 -0.00391 -0.00542 -0.00925 2.22551 D31 1.13955 -0.00009 -0.01141 -0.00752 -0.01882 1.12073 D32 2.15818 -0.00004 0.00227 -0.00468 -0.00245 2.15573 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.17930 0.00002 -0.00226 -0.00024 -0.00235 -2.18164 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.15818 0.00004 -0.00227 0.00468 0.00245 -2.15573 D37 1.94571 0.00006 -0.00453 0.00444 0.00010 1.94581 D38 -1.94571 -0.00006 0.00453 -0.00444 -0.00010 -1.94581 D39 2.17930 -0.00002 0.00226 0.00024 0.00235 2.18164 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.45802 0.00018 -0.00009 0.01018 0.01011 1.46812 D44 -1.68580 0.00022 0.00806 0.00817 0.01620 -1.66959 D45 0.54625 -0.00014 0.00335 -0.00065 0.00262 0.54886 D46 2.00426 0.00004 0.00326 0.00953 0.01272 2.01699 D47 -1.13955 0.00009 0.01141 0.00752 0.01882 -1.12073 D48 -0.54895 -0.00008 -0.00414 -0.00275 -0.00696 -0.55591 D49 0.90906 0.00010 -0.00423 0.00743 0.00315 0.91221 D50 -2.23475 0.00014 0.00391 0.00542 0.00925 -2.22551 D51 -2.13926 0.00027 -0.00217 0.00657 0.00440 -2.13485 D52 -0.68124 0.00045 -0.00226 0.01675 0.01451 -0.66673 D53 2.45813 0.00049 0.00589 0.01474 0.02061 2.47874 D54 2.14919 0.00002 0.00126 0.00165 0.00288 2.15207 D55 -2.67598 0.00020 0.00117 0.01183 0.01299 -2.66299 D56 0.46339 0.00024 0.00932 0.00981 0.01908 0.48248 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.19819 -0.00007 0.00065 -0.00020 0.00058 -0.19762 D59 1.08534 0.00020 0.01055 0.00578 0.01646 1.10180 D60 -2.06829 0.00056 0.00436 0.00917 0.01350 -2.05479 D61 0.24953 -0.00004 -0.00223 -0.00169 -0.00399 0.24554 D62 -1.10580 -0.00011 0.00643 -0.00478 0.00162 -1.10418 D63 -1.30399 -0.00017 0.00708 -0.00498 0.00219 -1.30180 D64 -0.02046 0.00009 0.01698 0.00100 0.01807 -0.00238 D65 3.10910 0.00045 0.01079 0.00439 0.01511 3.12421 D66 -0.85627 -0.00015 0.00420 -0.00646 -0.00237 -0.85865 D67 2.03806 -0.00015 -0.00182 -0.00273 -0.00461 2.03345 D68 1.83987 -0.00022 -0.00118 -0.00293 -0.00403 1.83583 D69 3.12340 0.00005 0.00873 0.00305 0.01185 3.13525 D70 -0.03023 0.00041 0.00254 0.00644 0.00889 -0.02134 D71 2.28759 -0.00020 -0.00405 -0.00442 -0.00860 2.27899 Item Value Threshold Converged? Maximum Force 0.000821 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.099216 0.001800 NO RMS Displacement 0.015288 0.001200 NO Predicted change in Energy=-1.948738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202211 1.175453 -1.771335 2 6 0 0.438018 0.035402 -1.510080 3 6 0 -0.170047 -1.149396 -0.792823 4 6 0 -0.170047 -1.149396 0.792823 5 6 0 0.438018 0.035402 1.510080 6 6 0 -0.202211 1.175453 1.771335 7 1 0 0.280148 1.988979 -2.304891 8 1 0 1.476563 -0.067917 -1.825307 9 1 0 1.476563 -0.067917 1.825307 10 1 0 -1.237137 1.327026 1.471073 11 1 0 0.280148 1.988979 2.304891 12 1 0 -1.237137 1.327026 -1.471073 13 1 0 0.339674 -2.058539 -1.130705 14 1 0 -1.211068 -1.250966 -1.120307 15 1 0 -1.211068 -1.250966 1.120307 16 1 0 0.339674 -2.058539 1.130705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333366 0.000000 3 C 2.522587 1.512597 0.000000 4 C 3.461339 2.660236 1.585646 0.000000 5 C 3.532322 3.020161 2.660236 1.512597 0.000000 6 C 3.542670 3.532322 3.461339 2.522587 1.333366 7 H 1.085898 2.114972 3.512609 4.432596 4.288984 8 H 2.089776 1.090237 2.224173 3.276511 3.494861 9 H 4.159337 3.494861 3.276511 2.224173 1.090237 10 H 3.406942 3.655367 3.520877 2.780535 2.115646 11 H 4.184508 4.288984 4.432596 3.512609 2.114972 12 H 1.088211 2.115646 2.780535 3.520877 3.655367 13 H 3.341071 2.130303 1.095682 2.187765 3.371648 14 H 2.707239 2.127476 1.096033 2.180392 3.360531 15 H 3.907288 3.360531 2.180392 1.096033 2.127476 16 H 4.378834 3.371648 2.187765 1.095682 2.130303 6 7 8 9 10 6 C 0.000000 7 H 4.184508 0.000000 8 H 4.159337 2.427391 0.000000 9 H 2.089776 4.766630 3.650613 0.000000 10 H 1.088211 4.122891 4.491787 3.071728 0.000000 11 H 1.085898 4.609781 4.766630 2.427391 1.853533 12 H 3.406942 1.853533 3.071728 4.491787 2.942145 13 H 4.378834 4.214814 2.395322 3.740735 4.551663 14 H 3.907288 3.758218 3.019932 4.159280 3.655403 15 H 2.707239 4.944992 4.159280 3.019932 2.601876 16 H 3.341071 5.309356 3.740735 2.395322 3.750231 11 12 13 14 15 11 H 0.000000 12 H 4.122891 0.000000 13 H 5.309356 3.750231 0.000000 14 H 4.944992 2.601876 1.748452 0.000000 15 H 3.758218 3.655403 2.850269 2.240614 0.000000 16 H 4.214814 4.551663 2.261410 2.850269 1.748452 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187974 -1.164803 1.771335 2 6 0 0.436423 -0.016004 1.510080 3 6 0 -0.187974 1.160270 0.792823 4 6 0 -0.187974 1.160270 -0.792823 5 6 0 0.436423 -0.016004 -1.510080 6 6 0 -0.187974 -1.164803 -1.771335 7 1 0 0.305593 -1.971577 2.304891 8 1 0 1.473439 0.101672 1.825307 9 1 0 1.473439 0.101672 -1.825307 10 1 0 -1.220704 -1.330678 -1.471073 11 1 0 0.305593 -1.971577 -2.304891 12 1 0 -1.220704 -1.330678 1.471073 13 1 0 0.309121 2.076377 1.130705 14 1 0 -1.230301 1.247428 1.120307 15 1 0 -1.230301 1.247428 -1.120307 16 1 0 0.309121 2.076377 -1.130705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8039300 2.6728405 1.9427128 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 219.2010764667 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758187. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.596952339 A.U. after 10 cycles Convg = 0.2919D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000015300 -0.002137949 -0.002014024 2 6 -0.000451158 -0.001052360 0.003077044 3 6 0.000380686 0.000536804 -0.000955636 4 6 0.000380686 0.000536804 0.000955636 5 6 -0.000451158 -0.001052360 -0.003077044 6 6 0.000015300 -0.002137949 0.002014024 7 1 -0.000117986 0.001246976 0.000597031 8 1 0.000528087 0.000544138 0.000848767 9 1 0.000528087 0.000544138 -0.000848767 10 1 -0.000116127 0.000630953 0.000870332 11 1 -0.000117986 0.001246976 -0.000597031 12 1 -0.000116127 0.000630953 -0.000870332 13 1 -0.000218670 -0.000207074 -0.000298862 14 1 -0.000020134 0.000438511 0.000436805 15 1 -0.000020134 0.000438511 -0.000436805 16 1 -0.000218670 -0.000207074 0.000298862 ------------------------------------------------------------------- Cartesian Forces: Max 0.003077044 RMS 0.001034934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001364543 RMS 0.000298855 Search for a local minimum. Step number 22 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 21 22 DE= -3.12D-04 DEPred=-1.95D-04 R= 1.60D+00 SS= 1.41D+00 RLast= 3.14D-01 DXNew= 5.0432D+00 9.4106D-01 Trust test= 1.60D+00 RLast= 3.14D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00117 0.00749 0.01896 0.02076 0.02160 Eigenvalues --- 0.02844 0.03148 0.03495 0.03511 0.04196 Eigenvalues --- 0.04568 0.05160 0.05291 0.06105 0.06386 Eigenvalues --- 0.07696 0.08394 0.08934 0.09797 0.11559 Eigenvalues --- 0.11879 0.13295 0.13508 0.13670 0.14154 Eigenvalues --- 0.15388 0.15851 0.15967 0.24655 0.26271 Eigenvalues --- 0.26840 0.28436 0.29396 0.29744 0.34234 Eigenvalues --- 0.34821 0.36434 0.36918 0.39710 0.42793 Eigenvalues --- 0.44148 0.65762 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-6.04297488D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.13127 -4.83416 0.85064 1.50308 -0.65084 Iteration 1 RMS(Cart)= 0.02605433 RMS(Int)= 0.00720676 Iteration 2 RMS(Cart)= 0.00510075 RMS(Int)= 0.00044631 Iteration 3 RMS(Cart)= 0.00002445 RMS(Int)= 0.00044555 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044555 ClnCor: largest displacement from symmetrization is 1.47D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51970 0.00018 -0.00018 0.00084 0.00091 2.52061 R2 6.69468 -0.00010 0.16939 0.02469 0.19440 6.88907 R3 2.05205 0.00058 0.00126 -0.00001 0.00182 2.05387 R4 6.43819 0.00052 0.23335 0.04638 0.28026 6.71845 R5 7.90757 -0.00008 0.14699 0.01357 0.15953 8.06710 R6 2.05642 0.00007 -0.00055 0.00077 -0.00042 2.05600 R7 2.85839 -0.00115 -0.00431 0.00017 -0.00375 2.85465 R8 5.70728 -0.00136 0.02600 -0.01138 0.01491 5.72218 R9 2.06025 0.00021 -0.00119 0.00115 -0.00004 2.06021 R10 2.99644 -0.00006 -0.00397 0.00187 -0.00167 2.99477 R11 2.07054 0.00005 -0.00106 0.00052 -0.00079 2.06975 R12 2.07120 0.00001 -0.00175 0.00117 -0.00048 2.07072 R13 4.12034 -0.00009 -0.03020 0.00294 -0.02712 4.09322 R14 4.13428 0.00001 0.00225 0.00390 0.00622 4.14050 R15 2.85839 -0.00115 -0.00431 0.00017 -0.00375 2.85465 R16 4.13428 0.00001 0.00225 0.00390 0.00622 4.14050 R17 4.12034 -0.00009 -0.03020 0.00294 -0.02712 4.09322 R18 2.07120 0.00001 -0.00175 0.00117 -0.00048 2.07072 R19 2.07054 0.00005 -0.00106 0.00052 -0.00079 2.06975 R20 2.51970 0.00018 -0.00018 0.00084 0.00091 2.52061 R21 2.06025 0.00021 -0.00119 0.00115 -0.00004 2.06021 R22 7.90757 -0.00008 0.14699 0.01357 0.15953 8.06710 R23 2.05642 0.00007 -0.00055 0.00077 -0.00042 2.05600 R24 2.05205 0.00058 0.00126 -0.00001 0.00182 2.05387 R25 6.43819 0.00052 0.23335 0.04638 0.28026 6.71845 A1 1.37358 -0.00024 -0.02893 -0.00723 -0.03638 1.33721 A2 2.12180 0.00064 0.00357 0.00054 0.00383 2.12563 A3 1.56822 -0.00016 -0.03209 -0.00866 -0.04142 1.52680 A4 1.49072 -0.00007 -0.03206 -0.00758 -0.03957 1.45115 A5 2.11961 0.00024 0.00570 -0.00199 0.00370 2.12332 A6 2.17636 -0.00049 -0.01337 -0.00441 -0.01676 2.15959 A7 1.85645 -0.00035 -0.01140 -0.00743 -0.01851 1.83793 A8 2.04168 -0.00088 -0.00800 0.00148 -0.00744 2.03424 A9 0.44939 -0.00004 -0.00911 0.00050 -0.00772 0.44167 A10 0.97920 0.00028 0.04421 0.01229 0.05599 1.03519 A11 1.38347 0.00016 0.03440 0.01266 0.04752 1.43099 A12 2.17683 0.00004 -0.00067 -0.00035 -0.00055 2.17628 A13 1.76801 0.00024 0.02893 0.00723 0.03638 1.80438 A14 2.07347 -0.00010 -0.00095 -0.00077 -0.00204 2.07143 A15 1.07675 0.00004 -0.00668 0.00267 -0.00401 1.07274 A16 2.03288 0.00007 0.00167 0.00111 0.00258 2.03546 A17 1.86412 -0.00020 -0.02314 -0.01408 -0.03711 1.82701 A18 2.06484 -0.00004 0.00668 -0.00267 0.00401 2.06885 A19 1.89304 0.00014 0.00006 0.00243 0.00225 1.89528 A20 1.88886 -0.00013 0.00201 0.00051 0.00220 1.89106 A21 2.27115 -0.00014 0.00349 -0.00275 0.00080 2.27195 A22 2.27675 0.00005 0.00960 -0.00131 0.00798 2.28473 A23 1.84713 0.00005 0.00493 -0.00197 0.00304 1.85017 A24 2.04209 0.00005 0.00500 0.00042 0.00527 2.04736 A25 1.38771 0.00002 0.00590 0.00192 0.00785 1.39556 A26 1.37389 -0.00005 -0.02430 0.00045 -0.02395 1.34995 A27 2.03251 0.00000 -0.01580 -0.00054 -0.01684 2.01567 A28 0.82362 0.00003 0.00407 -0.00102 0.00289 0.82651 A29 2.06484 -0.00004 0.00668 -0.00267 0.00401 2.06885 A30 2.27675 0.00005 0.00960 -0.00131 0.00798 2.28473 A31 2.27115 -0.00014 0.00349 -0.00275 0.00080 2.27195 A32 1.88886 -0.00013 0.00201 0.00051 0.00220 1.89106 A33 1.89304 0.00014 0.00006 0.00243 0.00225 1.89528 A34 0.82362 0.00003 0.00407 -0.00102 0.00289 0.82651 A35 2.03251 0.00000 -0.01580 -0.00054 -0.01684 2.01567 A36 1.38771 0.00002 0.00590 0.00192 0.00785 1.39556 A37 1.37389 -0.00005 -0.02430 0.00045 -0.02395 1.34995 A38 2.04209 0.00005 0.00500 0.00042 0.00527 2.04736 A39 1.84713 0.00005 0.00493 -0.00197 0.00304 1.85017 A40 1.07675 0.00004 -0.00668 0.00267 -0.00401 1.07274 A41 1.76801 0.00024 0.02893 0.00723 0.03638 1.80438 A42 1.86412 -0.00020 -0.02314 -0.01408 -0.03711 1.82701 A43 2.17683 0.00004 -0.00067 -0.00035 -0.00055 2.17628 A44 2.03288 0.00007 0.00167 0.00111 0.00258 2.03546 A45 2.07347 -0.00010 -0.00095 -0.00077 -0.00204 2.07143 A46 1.37358 -0.00024 -0.02893 -0.00723 -0.03638 1.33721 A47 1.49072 -0.00007 -0.03206 -0.00758 -0.03957 1.45115 A48 2.11961 0.00024 0.00570 -0.00199 0.00370 2.12332 A49 2.12180 0.00064 0.00357 0.00054 0.00383 2.12563 A50 1.56822 -0.00016 -0.03209 -0.00866 -0.04142 1.52680 A51 1.38347 0.00016 0.03440 0.01266 0.04752 1.43099 A52 1.85645 -0.00035 -0.01140 -0.00743 -0.01851 1.83793 A53 0.44939 -0.00004 -0.00911 0.00050 -0.00772 0.44167 A54 2.04168 -0.00088 -0.00800 0.00148 -0.00744 2.03424 A55 0.97920 0.00028 0.04421 0.01229 0.05599 1.03519 A56 2.17636 -0.00049 -0.01337 -0.00441 -0.01676 2.15959 D1 1.10418 0.00021 0.01152 0.00819 0.01932 1.12351 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.03345 0.00013 0.00903 0.01275 0.02136 -2.01209 D4 -3.12421 -0.00016 -0.02135 -0.00417 -0.02549 3.13349 D5 2.05479 -0.00037 -0.03287 -0.01236 -0.04482 2.00998 D6 0.02134 -0.00025 -0.02384 0.00039 -0.02345 -0.00211 D7 0.85865 0.00025 0.01975 0.00836 0.02671 0.88535 D8 -0.24554 0.00004 0.00823 0.00017 0.00738 -0.23816 D9 -2.27899 0.00017 0.01726 0.01292 0.02874 -2.25025 D10 1.30180 0.00023 0.01100 0.00920 0.02029 1.32209 D11 0.19762 0.00002 -0.00052 0.00101 0.00097 0.19858 D12 -1.83583 0.00015 0.00851 0.01376 0.02233 -1.81351 D13 0.00238 0.00014 -0.00853 -0.00150 -0.00974 -0.00735 D14 -1.10180 -0.00007 -0.02005 -0.00969 -0.02906 -1.13086 D15 -3.13525 0.00006 -0.01102 0.00305 -0.00770 3.14023 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.46812 -0.00034 -0.03449 -0.01208 -0.04668 -1.51480 D18 2.66299 -0.00046 -0.04557 -0.01396 -0.05965 2.60334 D19 0.66673 -0.00052 -0.05227 -0.01317 -0.06553 0.60120 D20 -0.91221 -0.00030 -0.02179 -0.01328 -0.03536 -0.94757 D21 -2.01699 -0.00030 -0.03387 -0.00971 -0.04398 -2.06097 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.15207 -0.00012 -0.01108 -0.00189 -0.01297 -2.16504 D24 2.13485 -0.00018 -0.01778 -0.00109 -0.01885 2.11600 D25 0.55591 0.00004 0.01270 -0.00121 0.01132 0.56723 D26 -0.54886 0.00004 0.00062 0.00236 0.00270 -0.54617 D27 1.66959 -0.00026 -0.03189 -0.01654 -0.04868 1.62091 D28 -0.48248 -0.00038 -0.04297 -0.01843 -0.06166 -0.54413 D29 -2.47874 -0.00044 -0.04966 -0.01763 -0.06753 -2.54627 D30 2.22551 -0.00022 -0.01919 -0.01775 -0.03736 2.18814 D31 1.12073 -0.00022 -0.03127 -0.01418 -0.04599 1.07474 D32 2.15573 -0.00009 -0.01449 -0.00443 -0.01857 2.13716 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.18164 0.00008 -0.00223 0.00361 0.00147 -2.18018 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.15573 0.00009 0.01449 0.00443 0.01857 -2.13716 D37 1.94581 0.00017 0.01225 0.00804 0.02004 1.96584 D38 -1.94581 -0.00017 -0.01225 -0.00804 -0.02004 -1.96584 D39 2.18164 -0.00008 0.00223 -0.00361 -0.00147 2.18018 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.46812 0.00034 0.03449 0.01208 0.04668 1.51480 D44 -1.66959 0.00026 0.03189 0.01654 0.04868 -1.62091 D45 0.54886 -0.00004 -0.00062 -0.00236 -0.00270 0.54617 D46 2.01699 0.00030 0.03387 0.00971 0.04398 2.06097 D47 -1.12073 0.00022 0.03127 0.01418 0.04599 -1.07474 D48 -0.55591 -0.00004 -0.01270 0.00121 -0.01132 -0.56723 D49 0.91221 0.00030 0.02179 0.01328 0.03536 0.94757 D50 -2.22551 0.00022 0.01919 0.01775 0.03736 -2.18814 D51 -2.13485 0.00018 0.01778 0.00109 0.01885 -2.11600 D52 -0.66673 0.00052 0.05227 0.01317 0.06553 -0.60120 D53 2.47874 0.00044 0.04966 0.01763 0.06753 2.54627 D54 2.15207 0.00012 0.01108 0.00189 0.01297 2.16504 D55 -2.66299 0.00046 0.04557 0.01396 0.05965 -2.60334 D56 0.48248 0.00038 0.04297 0.01843 0.06166 0.54413 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.19762 -0.00002 0.00052 -0.00101 -0.00097 -0.19858 D59 1.10180 0.00007 0.02005 0.00969 0.02906 1.13086 D60 -2.05479 0.00037 0.03287 0.01236 0.04482 -2.00998 D61 0.24554 -0.00004 -0.00823 -0.00017 -0.00738 0.23816 D62 -1.10418 -0.00021 -0.01152 -0.00819 -0.01932 -1.12351 D63 -1.30180 -0.00023 -0.01100 -0.00920 -0.02029 -1.32209 D64 -0.00238 -0.00014 0.00853 0.00150 0.00974 0.00735 D65 3.12421 0.00016 0.02135 0.00417 0.02549 -3.13349 D66 -0.85865 -0.00025 -0.01975 -0.00836 -0.02671 -0.88535 D67 2.03345 -0.00013 -0.00903 -0.01275 -0.02136 2.01209 D68 1.83583 -0.00015 -0.00851 -0.01376 -0.02233 1.81351 D69 3.13525 -0.00006 0.01102 -0.00305 0.00770 -3.14023 D70 -0.02134 0.00025 0.02384 -0.00039 0.02345 0.00211 D71 2.27899 -0.00017 -0.01726 -0.01292 -0.02874 2.25025 Item Value Threshold Converged? Maximum Force 0.001365 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.189302 0.001800 NO RMS Displacement 0.029260 0.001200 NO Predicted change in Energy=-4.637557D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203614 1.159707 -1.822771 2 6 0 0.445549 0.036133 -1.514025 3 6 0 -0.167885 -1.140678 -0.792381 4 6 0 -0.167885 -1.140678 0.792381 5 6 0 0.445549 0.036133 1.514025 6 6 0 -0.203614 1.159707 1.822771 7 1 0 0.287210 1.981578 -2.337439 8 1 0 1.496327 -0.053897 -1.790303 9 1 0 1.496327 -0.053897 1.790303 10 1 0 -1.252715 1.300564 1.571247 11 1 0 0.287210 1.981578 2.337439 12 1 0 -1.252715 1.300564 -1.571247 13 1 0 0.324708 -2.056516 -1.136174 14 1 0 -1.215640 -1.226849 -1.101429 15 1 0 -1.215640 -1.226849 1.101429 16 1 0 0.324708 -2.056516 1.136174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333850 0.000000 3 C 2.520863 1.510615 0.000000 4 C 3.483111 2.660957 1.584762 0.000000 5 C 3.580228 3.028050 2.660957 1.510615 0.000000 6 C 3.645541 3.580228 3.483111 2.520863 1.333850 7 H 1.086860 2.118452 3.513232 4.444251 4.317824 8 H 2.088944 1.090214 2.224082 3.258980 3.468547 9 H 4.173360 3.468547 3.258980 2.224082 1.090214 10 H 3.555251 3.741897 3.566968 2.782652 2.118056 11 H 4.268926 4.317824 4.444251 3.513232 2.118452 12 H 1.087988 2.118056 2.782652 3.566968 3.741897 13 H 3.330860 2.129919 1.095263 2.191057 3.378955 14 H 2.690758 2.127183 1.095777 2.166041 3.345934 15 H 3.907786 3.345934 2.166041 1.095777 2.127183 16 H 4.402109 3.378955 2.191057 1.095263 2.129919 6 7 8 9 10 6 C 0.000000 7 H 4.268926 0.000000 8 H 4.173360 2.429913 0.000000 9 H 2.088944 4.758506 3.580605 0.000000 10 H 1.087988 4.255935 4.548826 3.072423 0.000000 11 H 1.086860 4.674879 4.758506 2.429913 1.849919 12 H 3.555251 1.849919 3.072423 4.548826 3.142494 13 H 4.402109 4.213152 2.410613 3.734627 4.592209 14 H 3.907786 3.752370 3.033995 4.134331 3.678640 15 H 2.690758 4.937446 4.134331 3.033995 2.570976 16 H 3.330860 5.326687 3.734627 2.410613 3.734640 11 12 13 14 15 11 H 0.000000 12 H 4.255935 0.000000 13 H 5.326687 3.734640 0.000000 14 H 4.937446 2.570976 1.749922 0.000000 15 H 3.752370 3.678640 2.840403 2.202859 0.000000 16 H 4.213152 4.592209 2.272348 2.840403 1.749922 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189426 -1.150794 1.822771 2 6 0 0.442210 -0.017274 1.514025 3 6 0 -0.189426 1.149869 0.792381 4 6 0 -0.189426 1.149869 -0.792381 5 6 0 0.442210 -0.017274 -1.514025 6 6 0 -0.189426 -1.150794 -1.822771 7 1 0 0.314103 -1.964943 2.337439 8 1 0 1.491463 0.089063 1.790303 9 1 0 1.491463 0.089063 -1.790303 10 1 0 -1.236213 -1.307926 -1.571247 11 1 0 0.314103 -1.964943 -2.337439 12 1 0 -1.236213 -1.307926 1.571247 13 1 0 0.288886 2.073246 1.136174 14 1 0 -1.238392 1.219757 1.101429 15 1 0 -1.238392 1.219757 -1.101429 16 1 0 0.288886 2.073246 -1.136174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8657956 2.5950149 1.9161029 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 218.6962378134 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758187. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.597693283 A.U. after 11 cycles Convg = 0.7537D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000572585 -0.001080748 -0.001344701 2 6 -0.000462324 0.000229745 0.003177349 3 6 -0.000704784 0.000361067 -0.001127085 4 6 -0.000704784 0.000361067 0.001127085 5 6 -0.000462324 0.000229745 -0.003177349 6 6 0.000572585 -0.001080748 0.001344701 7 1 -0.000153475 0.000088311 0.000004828 8 1 0.000693560 0.000490270 0.001317323 9 1 0.000693560 0.000490270 -0.001317323 10 1 -0.000316561 0.000168008 0.000334679 11 1 -0.000153475 0.000088311 -0.000004828 12 1 -0.000316561 0.000168008 -0.000334679 13 1 0.000073709 -0.000606268 -0.000108735 14 1 0.000297290 0.000349616 -0.001142692 15 1 0.000297290 0.000349616 0.001142692 16 1 0.000073709 -0.000606268 0.000108735 ------------------------------------------------------------------- Cartesian Forces: Max 0.003177349 RMS 0.000917272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001517576 RMS 0.000292671 Search for a local minimum. Step number 23 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 22 23 DE= -7.41D-04 DEPred=-4.64D-05 R= 1.60D+01 SS= 1.41D+00 RLast= 5.91D-01 DXNew= 5.0432D+00 1.7736D+00 Trust test= 1.60D+01 RLast= 5.91D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00059 0.00473 0.01393 0.02065 0.02165 Eigenvalues --- 0.02842 0.03144 0.03486 0.03527 0.03557 Eigenvalues --- 0.04616 0.05179 0.05311 0.06355 0.06377 Eigenvalues --- 0.07896 0.08266 0.09124 0.09579 0.11474 Eigenvalues --- 0.11779 0.13187 0.13600 0.13618 0.13899 Eigenvalues --- 0.15436 0.15535 0.15782 0.24654 0.26063 Eigenvalues --- 0.26884 0.28455 0.29609 0.29651 0.34287 Eigenvalues --- 0.34968 0.36434 0.36717 0.39751 0.42018 Eigenvalues --- 0.44288 0.65412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-9.81605493D-05. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -234.596640112371 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.78113 0.00000 0.00000 0.00309 0.21579 Point # 5 is marked for removal RFO step: Lambda=-9.82070859D-04 EMin= 5.92375860D-04 Iteration 1 RMS(Cart)= 0.02397688 RMS(Int)= 0.00061170 Iteration 2 RMS(Cart)= 0.00051108 RMS(Int)= 0.00035436 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00035436 ClnCor: largest displacement from symmetrization is 3.18D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52061 -0.00037 -0.00080 0.00041 -0.00047 2.52014 R2 6.88907 -0.00025 -0.13117 0.15547 0.02443 6.91351 R3 2.05387 0.00005 0.00021 0.00162 0.00213 2.05600 R4 6.71845 0.00029 -0.16718 0.26344 0.09604 6.81449 R5 8.06710 -0.00016 -0.13516 0.10342 -0.03167 8.03543 R6 2.05600 0.00033 0.00015 0.00091 0.00152 2.05752 R7 2.85465 -0.00059 -0.00166 -0.00852 -0.00997 2.84468 R8 5.72218 -0.00152 -0.04869 -0.04493 -0.09437 5.62781 R9 2.06021 0.00029 0.00004 0.00079 0.00083 2.06104 R10 2.99477 -0.00015 -0.00335 -0.00285 -0.00629 2.98847 R11 2.06975 0.00034 0.00023 0.00053 0.00091 2.07066 R12 2.07072 0.00004 -0.00050 0.00004 -0.00036 2.07036 R13 4.09322 0.00052 0.00581 -0.02035 -0.01452 4.07870 R14 4.14050 0.00002 -0.00037 0.00575 0.00543 4.14593 R15 2.85465 -0.00059 -0.00166 -0.00852 -0.00997 2.84468 R16 4.14050 0.00002 -0.00037 0.00575 0.00543 4.14593 R17 4.09322 0.00052 0.00581 -0.02035 -0.01452 4.07870 R18 2.07072 0.00004 -0.00050 0.00004 -0.00036 2.07036 R19 2.06975 0.00034 0.00023 0.00053 0.00091 2.07066 R20 2.52061 -0.00037 -0.00080 0.00041 -0.00047 2.52014 R21 2.06021 0.00029 0.00004 0.00079 0.00083 2.06104 R22 8.06710 -0.00016 -0.13516 0.10342 -0.03167 8.03543 R23 2.05600 0.00033 0.00015 0.00091 0.00152 2.05752 R24 2.05387 0.00005 0.00021 0.00162 0.00213 2.05600 R25 6.71845 0.00029 -0.16718 0.26344 0.09604 6.81449 A1 1.33721 -0.00029 0.01663 -0.04082 -0.02435 1.31286 A2 2.12563 0.00030 0.00326 0.00721 0.01023 2.13586 A3 1.52680 -0.00026 0.02068 -0.04565 -0.02538 1.50142 A4 1.45115 -0.00025 0.02116 -0.04180 -0.02088 1.43027 A5 2.12332 -0.00006 0.00002 0.00296 0.00282 2.12613 A6 2.15959 0.00000 -0.00730 -0.02712 -0.03418 2.12541 A7 1.83793 0.00003 -0.00991 -0.03300 -0.04180 1.79613 A8 2.03424 -0.00024 -0.00344 -0.01018 -0.01346 2.02077 A9 0.44167 0.00003 0.00759 -0.00370 0.00299 0.44466 A10 1.03519 0.00019 -0.02746 0.06398 0.03719 1.07238 A11 1.43099 0.00021 -0.02089 0.05864 0.03739 1.46838 A12 2.17628 0.00010 -0.00283 -0.00486 -0.00846 2.16782 A13 1.80438 0.00029 -0.01663 0.04082 0.02435 1.82873 A14 2.07143 0.00001 0.00011 -0.00143 -0.00126 2.07017 A15 1.07274 0.00016 0.00866 0.00677 0.01565 1.08839 A16 2.03546 -0.00012 0.00272 0.00627 0.00970 2.04516 A17 1.82701 -0.00036 0.01136 -0.05449 -0.04316 1.78385 A18 2.06885 -0.00016 -0.00866 -0.00677 -0.01565 2.05320 A19 1.89528 0.00028 0.00294 0.00945 0.01261 1.90789 A20 1.89106 -0.00040 -0.00206 0.00221 0.00006 1.89112 A21 2.27195 -0.00031 -0.00951 -0.01023 -0.01980 2.25214 A22 2.28473 -0.00002 -0.00799 -0.00044 -0.00867 2.27606 A23 1.85017 -0.00006 0.00054 0.00235 0.00289 1.85306 A24 2.04736 -0.00004 0.00326 0.00541 0.00864 2.05600 A25 1.39556 -0.00017 0.00190 0.00713 0.00905 1.40461 A26 1.34995 0.00055 0.00831 -0.01709 -0.00889 1.34106 A27 2.01567 0.00044 0.00765 -0.01148 -0.00397 2.01170 A28 0.82651 0.00001 -0.00044 0.00237 0.00197 0.82847 A29 2.06885 -0.00016 -0.00866 -0.00677 -0.01565 2.05320 A30 2.28473 -0.00002 -0.00799 -0.00044 -0.00867 2.27606 A31 2.27195 -0.00031 -0.00951 -0.01023 -0.01980 2.25214 A32 1.89106 -0.00040 -0.00206 0.00221 0.00006 1.89112 A33 1.89528 0.00028 0.00294 0.00945 0.01261 1.90789 A34 0.82651 0.00001 -0.00044 0.00237 0.00197 0.82847 A35 2.01567 0.00044 0.00765 -0.01148 -0.00397 2.01170 A36 1.39556 -0.00017 0.00190 0.00713 0.00905 1.40461 A37 1.34995 0.00055 0.00831 -0.01709 -0.00889 1.34106 A38 2.04736 -0.00004 0.00326 0.00541 0.00864 2.05600 A39 1.85017 -0.00006 0.00054 0.00235 0.00289 1.85306 A40 1.07274 0.00016 0.00866 0.00677 0.01565 1.08839 A41 1.80438 0.00029 -0.01663 0.04082 0.02435 1.82873 A42 1.82701 -0.00036 0.01136 -0.05449 -0.04316 1.78385 A43 2.17628 0.00010 -0.00283 -0.00486 -0.00846 2.16782 A44 2.03546 -0.00012 0.00272 0.00627 0.00970 2.04516 A45 2.07143 0.00001 0.00011 -0.00143 -0.00126 2.07017 A46 1.33721 -0.00029 0.01663 -0.04082 -0.02435 1.31286 A47 1.45115 -0.00025 0.02116 -0.04180 -0.02088 1.43027 A48 2.12332 -0.00006 0.00002 0.00296 0.00282 2.12613 A49 2.12563 0.00030 0.00326 0.00721 0.01023 2.13586 A50 1.52680 -0.00026 0.02068 -0.04565 -0.02538 1.50142 A51 1.43099 0.00021 -0.02089 0.05864 0.03739 1.46838 A52 1.83793 0.00003 -0.00991 -0.03300 -0.04180 1.79613 A53 0.44167 0.00003 0.00759 -0.00370 0.00299 0.44466 A54 2.03424 -0.00024 -0.00344 -0.01018 -0.01346 2.02077 A55 1.03519 0.00019 -0.02746 0.06398 0.03719 1.07238 A56 2.15959 0.00000 -0.00730 -0.02712 -0.03418 2.12541 D1 1.12351 0.00038 -0.00018 0.03526 0.03489 1.15840 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.01209 0.00023 -0.00245 0.03976 0.03740 -1.97469 D4 3.13349 0.00026 0.00416 -0.02539 -0.02195 3.11154 D5 2.00998 -0.00012 0.00435 -0.06064 -0.05684 1.95314 D6 -0.00211 0.00011 0.00190 -0.02089 -0.01944 -0.02155 D7 0.88535 0.00033 -0.00518 0.04020 0.03545 0.92080 D8 -0.23816 -0.00005 -0.00500 0.00494 0.00055 -0.23760 D9 -2.25025 0.00018 -0.00745 0.04470 0.03795 -2.21229 D10 1.32209 0.00037 0.00227 0.03868 0.04021 1.36230 D11 0.19858 -0.00001 0.00246 0.00342 0.00531 0.20390 D12 -1.81351 0.00022 0.00001 0.04318 0.04271 -1.77079 D13 -0.00735 0.00026 0.01341 -0.00349 0.00970 0.00235 D14 -1.13086 -0.00012 0.01359 -0.03875 -0.02519 -1.15605 D15 3.14023 0.00011 0.01114 0.00101 0.01221 -3.13074 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.51480 -0.00045 0.01436 -0.06280 -0.04819 -1.56299 D18 2.60334 -0.00047 0.01612 -0.07354 -0.05709 2.54625 D19 0.60120 -0.00034 0.01505 -0.08237 -0.06717 0.53403 D20 -0.94757 -0.00064 0.00874 -0.05802 -0.04931 -0.99687 D21 -2.06097 -0.00047 0.01812 -0.05554 -0.03696 -2.09792 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.16504 -0.00002 0.00176 -0.01074 -0.00890 -2.17394 D24 2.11600 0.00012 0.00069 -0.01957 -0.01898 2.09702 D25 0.56723 -0.00019 -0.00562 0.00478 -0.00112 0.56612 D26 -0.54617 -0.00002 0.00376 0.00726 0.01123 -0.53493 D27 1.62091 -0.00030 0.01659 -0.06724 -0.05070 1.57021 D28 -0.54413 -0.00032 0.01835 -0.07798 -0.05960 -0.60373 D29 -2.54627 -0.00019 0.01728 -0.08681 -0.06968 -2.61595 D30 2.18814 -0.00050 0.01097 -0.06246 -0.05181 2.13633 D31 1.07474 -0.00033 0.02035 -0.05998 -0.03946 1.03528 D32 2.13716 -0.00004 0.00407 -0.02610 -0.02166 2.11550 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.18018 0.00001 0.00300 0.00758 0.01041 -2.16976 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.13716 0.00004 -0.00407 0.02610 0.02166 -2.11550 D37 1.96584 0.00005 -0.00107 0.03368 0.03208 1.99792 D38 -1.96584 -0.00005 0.00107 -0.03368 -0.03208 -1.99792 D39 2.18018 -0.00001 -0.00300 -0.00758 -0.01041 2.16976 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.51480 0.00045 -0.01436 0.06280 0.04819 1.56299 D44 -1.62091 0.00030 -0.01659 0.06724 0.05070 -1.57021 D45 0.54617 0.00002 -0.00376 -0.00726 -0.01123 0.53493 D46 2.06097 0.00047 -0.01812 0.05554 0.03696 2.09792 D47 -1.07474 0.00033 -0.02035 0.05998 0.03946 -1.03528 D48 -0.56723 0.00019 0.00562 -0.00478 0.00112 -0.56612 D49 0.94757 0.00064 -0.00874 0.05802 0.04931 0.99687 D50 -2.18814 0.00050 -0.01097 0.06246 0.05181 -2.13633 D51 -2.11600 -0.00012 -0.00069 0.01957 0.01898 -2.09702 D52 -0.60120 0.00034 -0.01505 0.08237 0.06717 -0.53403 D53 2.54627 0.00019 -0.01728 0.08681 0.06968 2.61595 D54 2.16504 0.00002 -0.00176 0.01074 0.00890 2.17394 D55 -2.60334 0.00047 -0.01612 0.07354 0.05709 -2.54625 D56 0.54413 0.00032 -0.01835 0.07798 0.05960 0.60373 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.19858 0.00001 -0.00246 -0.00342 -0.00531 -0.20390 D59 1.13086 0.00012 -0.01359 0.03875 0.02519 1.15605 D60 -2.00998 0.00012 -0.00435 0.06064 0.05684 -1.95314 D61 0.23816 0.00005 0.00500 -0.00494 -0.00055 0.23760 D62 -1.12351 -0.00038 0.00018 -0.03526 -0.03489 -1.15840 D63 -1.32209 -0.00037 -0.00227 -0.03868 -0.04021 -1.36230 D64 0.00735 -0.00026 -0.01341 0.00349 -0.00970 -0.00235 D65 -3.13349 -0.00026 -0.00416 0.02539 0.02195 -3.11154 D66 -0.88535 -0.00033 0.00518 -0.04020 -0.03545 -0.92080 D67 2.01209 -0.00023 0.00245 -0.03976 -0.03740 1.97469 D68 1.81351 -0.00022 -0.00001 -0.04318 -0.04271 1.77079 D69 -3.14023 -0.00011 -0.01114 -0.00101 -0.01221 3.13074 D70 0.00211 -0.00011 -0.00190 0.02089 0.01944 0.02155 D71 2.25025 -0.00018 0.00745 -0.04470 -0.03795 2.21229 Item Value Threshold Converged? Maximum Force 0.001518 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.133486 0.001800 NO RMS Displacement 0.024039 0.001200 NO Predicted change in Energy=-4.037214D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201830 1.144099 -1.829235 2 6 0 0.457228 0.035761 -1.489055 3 6 0 -0.169933 -1.141114 -0.790716 4 6 0 -0.169933 -1.141114 0.790716 5 6 0 0.457228 0.035761 1.489055 6 6 0 -0.201830 1.144099 1.829235 7 1 0 0.287711 1.988835 -2.309327 8 1 0 1.521144 -0.030820 -1.719665 9 1 0 1.521144 -0.030820 1.719665 10 1 0 -1.261908 1.270147 1.615196 11 1 0 0.287711 1.988835 2.309327 12 1 0 -1.261908 1.270147 -1.615196 13 1 0 0.302666 -2.065102 -1.142215 14 1 0 -1.221138 -1.201763 -1.093371 15 1 0 -1.221138 -1.201763 1.093371 16 1 0 0.302666 -2.065102 1.142215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333601 0.000000 3 C 2.510326 1.505339 0.000000 4 C 3.476688 2.641160 1.581432 0.000000 5 C 3.560031 2.978111 2.641160 1.505339 0.000000 6 C 3.658470 3.560031 3.476688 2.510326 1.333601 7 H 1.087988 2.125106 3.508874 4.429027 4.274452 8 H 2.088320 1.090656 2.226082 3.224051 3.381159 9 H 4.116280 3.381159 3.224051 2.226082 1.090656 10 H 3.606072 3.757061 3.577010 2.772428 2.120153 11 H 4.252167 4.274452 4.429027 3.508874 2.125106 12 H 1.088791 2.120153 2.772428 3.577010 3.757061 13 H 3.320464 2.134904 1.095744 2.193929 3.370623 14 H 2.661494 2.122486 1.095588 2.158355 3.319233 15 H 3.883772 3.319233 2.158355 1.095588 2.122486 16 H 4.402613 3.370623 2.193929 1.095744 2.134904 6 7 8 9 10 6 C 0.000000 7 H 4.252167 0.000000 8 H 4.116280 2.438865 0.000000 9 H 2.088320 4.672594 3.439330 0.000000 10 H 1.088791 4.280153 4.534224 3.073891 0.000000 11 H 1.087988 4.618654 4.672594 2.438865 1.843814 12 H 3.606072 1.843814 3.073891 4.534224 3.230391 13 H 4.402613 4.218623 2.440582 3.716632 4.601640 14 H 3.883772 3.732974 3.046878 4.099316 3.667197 15 H 2.661494 4.902540 4.099316 3.046878 2.526718 16 H 3.320464 5.324262 3.716632 2.440582 3.714228 11 12 13 14 15 11 H 0.000000 12 H 4.280153 0.000000 13 H 5.324262 3.714228 0.000000 14 H 4.902540 2.526718 1.752061 0.000000 15 H 3.732974 3.667197 2.839926 2.186742 0.000000 16 H 4.218623 4.601640 2.284430 2.839926 1.752061 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192101 -1.138466 1.829235 2 6 0 0.451424 -0.021038 1.489055 3 6 0 -0.192101 1.146969 0.790716 4 6 0 -0.192101 1.146969 -0.790716 5 6 0 0.451424 -0.021038 -1.489055 6 6 0 -0.192101 -1.138466 -1.829235 7 1 0 0.309182 -1.976287 2.309327 8 1 0 1.514307 0.060386 1.719665 9 1 0 1.514307 0.060386 -1.719665 10 1 0 -1.250317 -1.279297 -1.615196 11 1 0 0.309182 -1.976287 -2.309327 12 1 0 -1.250317 -1.279297 1.615196 13 1 0 0.267555 2.077464 1.142215 14 1 0 -1.244051 1.192941 1.093371 15 1 0 -1.244051 1.192941 -1.093371 16 1 0 0.267555 2.077464 -1.142215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8913818 2.6128719 1.9365316 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 219.2971921213 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758187. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.598365171 A.U. after 11 cycles Convg = 0.9396D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000130057 0.001773215 -0.000548360 2 6 -0.000002478 0.001830119 0.000277816 3 6 -0.001683135 -0.001215325 -0.000626213 4 6 -0.001683135 -0.001215325 0.000626213 5 6 -0.000002478 0.001830119 -0.000277816 6 6 0.000130057 0.001773215 0.000548360 7 1 0.000459185 -0.001316754 -0.000371954 8 1 0.000370285 0.000016250 0.001571898 9 1 0.000370285 0.000016250 -0.001571898 10 1 -0.000140088 -0.000915836 0.000588618 11 1 0.000459185 -0.001316754 0.000371954 12 1 -0.000140088 -0.000915836 -0.000588618 13 1 0.000385075 -0.000203191 -0.000139334 14 1 0.000481098 0.000031522 -0.002012694 15 1 0.000481098 0.000031522 0.002012694 16 1 0.000385075 -0.000203191 0.000139334 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012694 RMS 0.000956971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001124369 RMS 0.000376470 Search for a local minimum. Step number 24 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 23 24 DE= -6.72D-04 DEPred=-4.04D-04 R= 1.66D+00 SS= 1.41D+00 RLast= 3.80D-01 DXNew= 5.0432D+00 1.1389D+00 Trust test= 1.66D+00 RLast= 3.80D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00056 0.00308 0.01235 0.02068 0.02166 Eigenvalues --- 0.02830 0.02893 0.03163 0.03553 0.03603 Eigenvalues --- 0.04626 0.05204 0.05343 0.06041 0.06337 Eigenvalues --- 0.07968 0.08344 0.09230 0.09399 0.11194 Eigenvalues --- 0.11724 0.13124 0.13557 0.13683 0.14107 Eigenvalues --- 0.15517 0.15710 0.16470 0.24561 0.26242 Eigenvalues --- 0.26878 0.28516 0.29923 0.30304 0.34213 Eigenvalues --- 0.34992 0.36434 0.36793 0.39567 0.43590 Eigenvalues --- 0.44216 0.64837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.05894314D-04. Matrix for removal 1 Erem= -234.596327689418 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-9.63780822D-04 EMin= 5.58381777D-04 Iteration 1 RMS(Cart)= 0.03389962 RMS(Int)= 0.00764126 Iteration 2 RMS(Cart)= 0.00552296 RMS(Int)= 0.00027395 Iteration 3 RMS(Cart)= 0.00002794 RMS(Int)= 0.00027237 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027237 ClnCor: largest displacement from symmetrization is 1.11D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52014 -0.00044 0.00000 0.00013 0.00014 2.52028 R2 6.91351 0.00015 0.00000 0.16090 0.16091 7.07441 R3 2.05600 -0.00065 0.00000 0.00027 0.00040 2.05640 R4 6.81449 0.00047 0.00000 0.28444 0.28430 7.09879 R5 8.03543 -0.00010 0.00000 0.11053 0.11058 8.14601 R6 2.05752 -0.00005 0.00000 0.00045 0.00052 2.05803 R7 2.84468 0.00110 0.00000 -0.00724 -0.00695 2.83773 R8 5.62781 -0.00051 0.00000 -0.06638 -0.06698 5.56083 R9 2.06104 0.00003 0.00000 0.00039 0.00039 2.06144 R10 2.98847 -0.00009 0.00000 -0.00325 -0.00310 2.98538 R11 2.07066 0.00022 0.00000 0.00094 0.00091 2.07156 R12 2.07036 0.00002 0.00000 0.00026 0.00026 2.07063 R13 4.07870 0.00080 0.00000 -0.00858 -0.00849 4.07021 R14 4.14593 0.00011 0.00000 0.00388 0.00399 4.14991 R15 2.84468 0.00110 0.00000 -0.00724 -0.00695 2.83773 R16 4.14593 0.00011 0.00000 0.00388 0.00399 4.14991 R17 4.07870 0.00080 0.00000 -0.00858 -0.00849 4.07021 R18 2.07036 0.00002 0.00000 0.00026 0.00026 2.07063 R19 2.07066 0.00022 0.00000 0.00094 0.00091 2.07156 R20 2.52014 -0.00044 0.00000 0.00013 0.00014 2.52028 R21 2.06104 0.00003 0.00000 0.00039 0.00039 2.06144 R22 8.03543 -0.00010 0.00000 0.11053 0.11058 8.14601 R23 2.05752 -0.00005 0.00000 0.00045 0.00052 2.05803 R24 2.05600 -0.00065 0.00000 0.00027 0.00040 2.05640 R25 6.81449 0.00047 0.00000 0.28444 0.28430 7.09879 A1 1.31286 -0.00018 0.00000 -0.04662 -0.04705 1.26581 A2 2.13586 -0.00055 0.00000 0.00418 0.00379 2.13964 A3 1.50142 -0.00033 0.00000 -0.05322 -0.05399 1.44743 A4 1.43027 -0.00036 0.00000 -0.04830 -0.04835 1.38193 A5 2.12613 -0.00056 0.00000 0.00008 0.00036 2.12650 A6 2.12541 0.00048 0.00000 -0.02299 -0.02347 2.10195 A7 1.79613 0.00019 0.00000 -0.02929 -0.02886 1.76727 A8 2.02077 0.00112 0.00000 -0.00466 -0.00464 2.01614 A9 0.44466 0.00011 0.00000 -0.00419 -0.00470 0.43996 A10 1.07238 0.00018 0.00000 0.07276 0.07300 1.14538 A11 1.46838 0.00040 0.00000 0.06740 0.06713 1.53551 A12 2.16782 0.00030 0.00000 -0.00386 -0.00440 2.16342 A13 1.82873 0.00018 0.00000 0.04662 0.04705 1.87578 A14 2.07017 0.00021 0.00000 0.00002 0.00063 2.07080 A15 1.08839 0.00028 0.00000 0.01119 0.01139 1.09979 A16 2.04516 -0.00051 0.00000 0.00378 0.00369 2.04885 A17 1.78385 -0.00051 0.00000 -0.06686 -0.06690 1.71694 A18 2.05320 -0.00028 0.00000 -0.01119 -0.01139 2.04181 A19 1.90789 0.00001 0.00000 0.00949 0.00964 1.91753 A20 1.89112 -0.00026 0.00000 0.00192 0.00198 1.89310 A21 2.25214 -0.00031 0.00000 -0.01284 -0.01298 2.23917 A22 2.27606 -0.00031 0.00000 -0.00630 -0.00653 2.26953 A23 1.85306 -0.00006 0.00000 0.00002 -0.00002 1.85304 A24 2.05600 0.00010 0.00000 0.00407 0.00403 2.06003 A25 1.40461 -0.00001 0.00000 0.00532 0.00535 1.40996 A26 1.34106 0.00079 0.00000 -0.00597 -0.00599 1.33507 A27 2.01170 0.00064 0.00000 -0.00382 -0.00389 2.00781 A28 0.82847 -0.00006 0.00000 0.00071 0.00066 0.82914 A29 2.05320 -0.00028 0.00000 -0.01119 -0.01139 2.04181 A30 2.27606 -0.00031 0.00000 -0.00630 -0.00653 2.26953 A31 2.25214 -0.00031 0.00000 -0.01284 -0.01298 2.23917 A32 1.89112 -0.00026 0.00000 0.00192 0.00198 1.89310 A33 1.90789 0.00001 0.00000 0.00949 0.00964 1.91753 A34 0.82847 -0.00006 0.00000 0.00071 0.00066 0.82914 A35 2.01170 0.00064 0.00000 -0.00382 -0.00389 2.00781 A36 1.40461 -0.00001 0.00000 0.00532 0.00535 1.40996 A37 1.34106 0.00079 0.00000 -0.00597 -0.00599 1.33507 A38 2.05600 0.00010 0.00000 0.00407 0.00403 2.06003 A39 1.85306 -0.00006 0.00000 0.00002 -0.00002 1.85304 A40 1.08839 0.00028 0.00000 0.01119 0.01139 1.09979 A41 1.82873 0.00018 0.00000 0.04662 0.04705 1.87578 A42 1.78385 -0.00051 0.00000 -0.06686 -0.06690 1.71694 A43 2.16782 0.00030 0.00000 -0.00386 -0.00440 2.16342 A44 2.04516 -0.00051 0.00000 0.00378 0.00369 2.04885 A45 2.07017 0.00021 0.00000 0.00002 0.00063 2.07080 A46 1.31286 -0.00018 0.00000 -0.04662 -0.04705 1.26581 A47 1.43027 -0.00036 0.00000 -0.04830 -0.04835 1.38193 A48 2.12613 -0.00056 0.00000 0.00008 0.00036 2.12650 A49 2.13586 -0.00055 0.00000 0.00418 0.00379 2.13964 A50 1.50142 -0.00033 0.00000 -0.05322 -0.05399 1.44743 A51 1.46838 0.00040 0.00000 0.06740 0.06713 1.53551 A52 1.79613 0.00019 0.00000 -0.02929 -0.02886 1.76727 A53 0.44466 0.00011 0.00000 -0.00419 -0.00470 0.43996 A54 2.02077 0.00112 0.00000 -0.00466 -0.00464 2.01614 A55 1.07238 0.00018 0.00000 0.07276 0.07300 1.14538 A56 2.12541 0.00048 0.00000 -0.02299 -0.02347 2.10195 D1 1.15840 0.00045 0.00000 0.04279 0.04245 1.20085 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.97469 0.00040 0.00000 0.05080 0.05064 -1.92405 D4 3.11154 0.00049 0.00000 -0.01875 -0.01900 3.09254 D5 1.95314 0.00004 0.00000 -0.06154 -0.06145 1.89169 D6 -0.02155 0.00044 0.00000 -0.01074 -0.01081 -0.03236 D7 0.92080 0.00034 0.00000 0.04703 0.04643 0.96723 D8 -0.23760 -0.00011 0.00000 0.00425 0.00398 -0.23362 D9 -2.21229 0.00029 0.00000 0.05504 0.05462 -2.15767 D10 1.36230 0.00047 0.00000 0.04595 0.04551 1.40781 D11 0.20390 0.00002 0.00000 0.00316 0.00306 0.20696 D12 -1.77079 0.00042 0.00000 0.05396 0.05370 -1.71709 D13 0.00235 0.00006 0.00000 -0.00342 -0.00365 -0.00130 D14 -1.15605 -0.00039 0.00000 -0.04620 -0.04610 -1.20215 D15 -3.13074 0.00001 0.00000 0.00460 0.00454 -3.12620 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.56299 -0.00028 0.00000 -0.07123 -0.07120 -1.63418 D18 2.54625 -0.00010 0.00000 -0.07665 -0.07651 2.46974 D19 0.53403 0.00010 0.00000 -0.08277 -0.08277 0.45126 D20 -0.99687 -0.00064 0.00000 -0.07257 -0.07259 -1.06946 D21 -2.09792 -0.00023 0.00000 -0.06358 -0.06347 -2.16139 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17394 0.00018 0.00000 -0.00542 -0.00532 -2.17926 D24 2.09702 0.00038 0.00000 -0.01154 -0.01157 2.08545 D25 0.56612 -0.00036 0.00000 -0.00134 -0.00140 0.56472 D26 -0.53493 0.00004 0.00000 0.00765 0.00773 -0.52721 D27 1.57021 -0.00022 0.00000 -0.07915 -0.07930 1.49091 D28 -0.60373 -0.00004 0.00000 -0.08458 -0.08462 -0.68835 D29 -2.61595 0.00016 0.00000 -0.09070 -0.09088 -2.70683 D30 2.13633 -0.00059 0.00000 -0.08050 -0.08070 2.05563 D31 1.03528 -0.00018 0.00000 -0.07150 -0.07158 0.96370 D32 2.11550 0.00025 0.00000 -0.02555 -0.02480 2.09071 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.16976 -0.00008 0.00000 0.01060 0.01135 -2.15841 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.11550 -0.00025 0.00000 0.02555 0.02480 -2.09071 D37 1.99792 -0.00033 0.00000 0.03614 0.03615 2.03407 D38 -1.99792 0.00033 0.00000 -0.03614 -0.03615 -2.03407 D39 2.16976 0.00008 0.00000 -0.01060 -0.01135 2.15841 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.56299 0.00028 0.00000 0.07123 0.07120 1.63418 D44 -1.57021 0.00022 0.00000 0.07915 0.07930 -1.49091 D45 0.53493 -0.00004 0.00000 -0.00765 -0.00773 0.52721 D46 2.09792 0.00023 0.00000 0.06358 0.06347 2.16139 D47 -1.03528 0.00018 0.00000 0.07150 0.07158 -0.96370 D48 -0.56612 0.00036 0.00000 0.00134 0.00140 -0.56472 D49 0.99687 0.00064 0.00000 0.07257 0.07259 1.06946 D50 -2.13633 0.00059 0.00000 0.08050 0.08070 -2.05563 D51 -2.09702 -0.00038 0.00000 0.01154 0.01157 -2.08545 D52 -0.53403 -0.00010 0.00000 0.08277 0.08277 -0.45126 D53 2.61595 -0.00016 0.00000 0.09070 0.09088 2.70683 D54 2.17394 -0.00018 0.00000 0.00542 0.00532 2.17926 D55 -2.54625 0.00010 0.00000 0.07665 0.07651 -2.46974 D56 0.60373 0.00004 0.00000 0.08458 0.08462 0.68835 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.20390 -0.00002 0.00000 -0.00316 -0.00306 -0.20696 D59 1.15605 0.00039 0.00000 0.04620 0.04610 1.20215 D60 -1.95314 -0.00004 0.00000 0.06154 0.06145 -1.89169 D61 0.23760 0.00011 0.00000 -0.00425 -0.00398 0.23362 D62 -1.15840 -0.00045 0.00000 -0.04279 -0.04245 -1.20085 D63 -1.36230 -0.00047 0.00000 -0.04595 -0.04551 -1.40781 D64 -0.00235 -0.00006 0.00000 0.00342 0.00365 0.00130 D65 -3.11154 -0.00049 0.00000 0.01875 0.01900 -3.09254 D66 -0.92080 -0.00034 0.00000 -0.04703 -0.04643 -0.96723 D67 1.97469 -0.00040 0.00000 -0.05080 -0.05064 1.92405 D68 1.77079 -0.00042 0.00000 -0.05396 -0.05370 1.71709 D69 3.13074 -0.00001 0.00000 -0.00460 -0.00454 3.12620 D70 0.02155 -0.00044 0.00000 0.01074 0.01081 0.03236 D71 2.21229 -0.00029 0.00000 -0.05504 -0.05462 2.15767 Item Value Threshold Converged? Maximum Force 0.001124 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.209990 0.001800 NO RMS Displacement 0.036546 0.001200 NO Predicted change in Energy=-6.881158D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198042 1.124735 -1.871809 2 6 0 0.467114 0.040358 -1.471333 3 6 0 -0.175217 -1.133543 -0.789897 4 6 0 -0.175217 -1.133543 0.789897 5 6 0 0.467114 0.040358 1.471333 6 6 0 -0.198042 1.124735 1.871809 7 1 0 0.296641 1.982231 -2.323664 8 1 0 1.545595 0.000002 -1.630191 9 1 0 1.545595 0.000002 1.630191 10 1 0 -1.272588 1.225949 1.726317 11 1 0 0.296641 1.982231 2.323664 12 1 0 -1.272588 1.225949 -1.726317 13 1 0 0.279188 -2.065433 -1.145996 14 1 0 -1.228750 -1.174257 -1.088273 15 1 0 -1.228750 -1.174257 1.088273 16 1 0 0.279188 -2.065433 1.145996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333674 0.000000 3 C 2.504172 1.501662 0.000000 4 C 3.490705 2.627507 1.579794 0.000000 5 C 3.576996 2.942665 2.627507 1.501662 0.000000 6 C 3.743618 3.576996 3.490705 2.504172 1.333674 7 H 1.088202 2.127533 3.504731 4.430007 4.266371 8 H 2.088941 1.090865 2.225356 3.178513 3.283931 9 H 4.070541 3.283931 3.178513 2.225356 1.090865 10 H 3.756515 3.828466 3.619774 2.765558 2.120661 11 H 4.310685 4.266371 4.430007 3.504731 2.127533 12 H 1.089064 2.120661 2.765558 3.619774 3.828466 13 H 3.306316 2.139045 1.096224 2.196038 3.364533 14 H 2.638495 2.120844 1.095728 2.153860 3.301943 15 H 3.887134 3.301943 2.153860 1.095728 2.120844 16 H 4.417247 3.364533 2.196038 1.096224 2.139045 6 7 8 9 10 6 C 0.000000 7 H 4.310685 0.000000 8 H 4.070541 2.443362 0.000000 9 H 2.088941 4.595877 3.260383 0.000000 10 H 1.089064 4.408718 4.550962 3.074791 0.000000 11 H 1.088202 4.647327 4.595877 2.443362 1.841539 12 H 3.756515 1.841539 3.074791 4.550962 3.452635 13 H 4.417247 4.215541 2.470678 3.684701 4.635881 14 H 3.887134 3.717045 3.060972 4.057822 3.699302 15 H 2.638495 4.891988 4.057822 3.060972 2.483951 16 H 3.306316 5.331268 3.684701 2.470678 3.684830 11 12 13 14 15 11 H 0.000000 12 H 4.408718 0.000000 13 H 5.331268 3.684830 0.000000 14 H 4.891988 2.483951 1.752542 0.000000 15 H 3.717045 3.699302 2.839019 2.176546 0.000000 16 H 4.215541 4.635881 2.291993 2.839019 1.752542 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194699 -1.119900 1.871809 2 6 0 0.459463 -0.028856 1.471333 3 6 0 -0.194699 1.138494 0.789897 4 6 0 -0.194699 1.138494 -0.789897 5 6 0 0.459463 -0.028856 -1.471333 6 6 0 -0.194699 -1.119900 -1.871809 7 1 0 0.308626 -1.972352 2.323664 8 1 0 1.537481 0.022399 1.630191 9 1 0 1.537481 0.022399 -1.630191 10 1 0 -1.268167 -1.231969 -1.726317 11 1 0 0.308626 -1.972352 -2.323664 12 1 0 -1.268167 -1.231969 1.726317 13 1 0 0.250264 2.074929 1.145996 14 1 0 -1.248590 1.168558 1.088273 15 1 0 -1.248590 1.168558 -1.088273 16 1 0 0.250264 2.074929 -1.145996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9593343 2.5700370 1.9299514 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 219.3375567009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758187. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.599218831 A.U. after 12 cycles Convg = 0.4319D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000007847 0.002696992 -0.000063704 2 6 0.000243688 0.002931478 -0.000962615 3 6 -0.002758254 -0.002543324 0.000057394 4 6 -0.002758254 -0.002543324 -0.000057394 5 6 0.000243688 0.002931478 0.000962615 6 6 0.000007847 0.002696992 0.000063704 7 1 0.000790650 -0.001821463 -0.000785729 8 1 0.000167152 -0.000158533 0.001556077 9 1 0.000167152 -0.000158533 -0.001556077 10 1 -0.000012823 -0.001273632 0.000523909 11 1 0.000790650 -0.001821463 0.000785729 12 1 -0.000012823 -0.001273632 -0.000523909 13 1 0.000841738 0.000100798 -0.000158198 14 1 0.000720002 0.000067685 -0.002677984 15 1 0.000720002 0.000067685 0.002677984 16 1 0.000841738 0.000100798 0.000158198 ------------------------------------------------------------------- Cartesian Forces: Max 0.002931478 RMS 0.001418728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002166611 RMS 0.000528312 Search for a local minimum. Step number 25 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 24 25 DE= -8.54D-04 DEPred=-6.88D-04 R= 1.24D+00 SS= 1.41D+00 RLast= 6.60D-01 DXNew= 5.0432D+00 1.9814D+00 Trust test= 1.24D+00 RLast= 6.60D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00031 0.00292 0.01240 0.02054 0.02168 Eigenvalues --- 0.02659 0.02816 0.03171 0.03601 0.03697 Eigenvalues --- 0.04659 0.05242 0.05342 0.05611 0.06313 Eigenvalues --- 0.08157 0.08307 0.09041 0.09194 0.11178 Eigenvalues --- 0.11664 0.12964 0.13365 0.13727 0.14116 Eigenvalues --- 0.15446 0.15688 0.16005 0.24598 0.26405 Eigenvalues --- 0.26896 0.28565 0.30249 0.30351 0.34116 Eigenvalues --- 0.34992 0.36434 0.36827 0.39475 0.43997 Eigenvalues --- 0.44332 0.63935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.81697005D-04. Matrix for removal 1 Erem= -234.596640112371 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-1.23151877D-03 EMin= 3.09407931D-04 Iteration 1 RMS(Cart)= 0.03809813 RMS(Int)= 0.00962163 Iteration 2 RMS(Cart)= 0.00704003 RMS(Int)= 0.00032490 Iteration 3 RMS(Cart)= 0.00004527 RMS(Int)= 0.00032142 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00032142 ClnCor: largest displacement from symmetrization is 1.75D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52028 -0.00067 0.00000 -0.00038 -0.00024 2.52004 R2 7.07441 0.00028 0.00000 0.16715 0.16727 7.24169 R3 2.05640 -0.00083 0.00000 -0.00119 -0.00115 2.05526 R4 7.09879 0.00048 0.00000 0.30650 0.30611 7.40489 R5 8.14601 0.00001 0.00000 0.12332 0.12340 8.26942 R6 2.05803 -0.00017 0.00000 -0.00002 0.00014 2.05818 R7 2.83773 0.00217 0.00000 -0.00313 -0.00294 2.83479 R8 5.56083 0.00000 0.00000 -0.09158 -0.09163 5.46920 R9 2.06144 -0.00006 0.00000 0.00024 0.00024 2.06168 R10 2.98538 -0.00024 0.00000 -0.00394 -0.00370 2.98168 R11 2.07156 0.00019 0.00000 0.00144 0.00131 2.07288 R12 2.07063 -0.00005 0.00000 0.00063 0.00054 2.07117 R13 4.07021 0.00092 0.00000 0.01189 0.01198 4.08219 R14 4.14991 0.00012 0.00000 0.00052 0.00061 4.15052 R15 2.83773 0.00217 0.00000 -0.00313 -0.00294 2.83479 R16 4.14991 0.00012 0.00000 0.00052 0.00061 4.15052 R17 4.07021 0.00092 0.00000 0.01189 0.01198 4.08219 R18 2.07063 -0.00005 0.00000 0.00063 0.00054 2.07117 R19 2.07156 0.00019 0.00000 0.00144 0.00131 2.07288 R20 2.52028 -0.00067 0.00000 -0.00038 -0.00024 2.52004 R21 2.06144 -0.00006 0.00000 0.00024 0.00024 2.06168 R22 8.14601 0.00001 0.00000 0.12332 0.12340 8.26942 R23 2.05803 -0.00017 0.00000 -0.00002 0.00014 2.05818 R24 2.05640 -0.00083 0.00000 -0.00119 -0.00115 2.05526 R25 7.09879 0.00048 0.00000 0.30650 0.30611 7.40489 A1 1.26581 -0.00014 0.00000 -0.05386 -0.05438 1.21143 A2 2.13964 -0.00089 0.00000 -0.00098 -0.00131 2.13834 A3 1.44743 -0.00035 0.00000 -0.06273 -0.06364 1.38379 A4 1.38193 -0.00040 0.00000 -0.05668 -0.05677 1.32515 A5 2.12650 -0.00073 0.00000 -0.00344 -0.00306 2.12344 A6 2.10195 0.00065 0.00000 -0.01587 -0.01656 2.08539 A7 1.76727 0.00026 0.00000 -0.02263 -0.02241 1.74486 A8 2.01614 0.00164 0.00000 0.00422 0.00418 2.02031 A9 0.43996 0.00014 0.00000 -0.00474 -0.00528 0.43468 A10 1.14538 0.00016 0.00000 0.08207 0.08236 1.22774 A11 1.53551 0.00045 0.00000 0.07717 0.07696 1.61247 A12 2.16342 0.00043 0.00000 -0.00022 -0.00108 2.16234 A13 1.87578 0.00014 0.00000 0.05386 0.05438 1.93016 A14 2.07080 0.00024 0.00000 0.00213 0.00304 2.07384 A15 1.09979 0.00034 0.00000 0.01677 0.01681 1.11659 A16 2.04885 -0.00067 0.00000 -0.00207 -0.00217 2.04668 A17 1.71694 -0.00055 0.00000 -0.08148 -0.08152 1.63542 A18 2.04181 -0.00034 0.00000 -0.01677 -0.01681 2.02500 A19 1.91753 -0.00028 0.00000 0.00629 0.00631 1.92384 A20 1.89310 -0.00034 0.00000 0.00154 0.00162 1.89472 A21 2.23917 -0.00037 0.00000 -0.01528 -0.01540 2.22376 A22 2.26953 -0.00053 0.00000 -0.01572 -0.01579 2.25375 A23 1.85304 0.00010 0.00000 -0.00215 -0.00219 1.85085 A24 2.06003 0.00034 0.00000 0.00290 0.00287 2.06290 A25 1.40996 0.00013 0.00000 0.00216 0.00219 1.41214 A26 1.33507 0.00107 0.00000 0.01327 0.01332 1.34839 A27 2.00781 0.00097 0.00000 0.01057 0.01056 2.01837 A28 0.82914 -0.00005 0.00000 -0.00154 -0.00162 0.82752 A29 2.04181 -0.00034 0.00000 -0.01677 -0.01681 2.02500 A30 2.26953 -0.00053 0.00000 -0.01572 -0.01579 2.25375 A31 2.23917 -0.00037 0.00000 -0.01528 -0.01540 2.22376 A32 1.89310 -0.00034 0.00000 0.00154 0.00162 1.89472 A33 1.91753 -0.00028 0.00000 0.00629 0.00631 1.92384 A34 0.82914 -0.00005 0.00000 -0.00154 -0.00162 0.82752 A35 2.00781 0.00097 0.00000 0.01057 0.01056 2.01837 A36 1.40996 0.00013 0.00000 0.00216 0.00219 1.41214 A37 1.33507 0.00107 0.00000 0.01327 0.01332 1.34839 A38 2.06003 0.00034 0.00000 0.00290 0.00287 2.06290 A39 1.85304 0.00010 0.00000 -0.00215 -0.00219 1.85085 A40 1.09979 0.00034 0.00000 0.01677 0.01681 1.11659 A41 1.87578 0.00014 0.00000 0.05386 0.05438 1.93016 A42 1.71694 -0.00055 0.00000 -0.08148 -0.08152 1.63542 A43 2.16342 0.00043 0.00000 -0.00022 -0.00108 2.16234 A44 2.04885 -0.00067 0.00000 -0.00207 -0.00217 2.04668 A45 2.07080 0.00024 0.00000 0.00213 0.00304 2.07384 A46 1.26581 -0.00014 0.00000 -0.05386 -0.05438 1.21143 A47 1.38193 -0.00040 0.00000 -0.05668 -0.05677 1.32515 A48 2.12650 -0.00073 0.00000 -0.00344 -0.00306 2.12344 A49 2.13964 -0.00089 0.00000 -0.00098 -0.00131 2.13834 A50 1.44743 -0.00035 0.00000 -0.06273 -0.06364 1.38379 A51 1.53551 0.00045 0.00000 0.07717 0.07696 1.61247 A52 1.76727 0.00026 0.00000 -0.02263 -0.02241 1.74486 A53 0.43996 0.00014 0.00000 -0.00474 -0.00528 0.43468 A54 2.01614 0.00164 0.00000 0.00422 0.00418 2.02031 A55 1.14538 0.00016 0.00000 0.08207 0.08236 1.22774 A56 2.10195 0.00065 0.00000 -0.01587 -0.01656 2.08539 D1 1.20085 0.00053 0.00000 0.05256 0.05238 1.25323 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.92405 0.00047 0.00000 0.06388 0.06376 -1.86029 D4 3.09254 0.00073 0.00000 -0.00634 -0.00635 3.08619 D5 1.89169 0.00020 0.00000 -0.05890 -0.05873 1.83296 D6 -0.03236 0.00067 0.00000 0.00498 0.00503 -0.02733 D7 0.96723 0.00041 0.00000 0.05551 0.05500 1.02223 D8 -0.23362 -0.00013 0.00000 0.00295 0.00262 -0.23100 D9 -2.15767 0.00034 0.00000 0.06683 0.06638 -2.09129 D10 1.40781 0.00057 0.00000 0.05578 0.05564 1.46346 D11 0.20696 0.00004 0.00000 0.00322 0.00326 0.21022 D12 -1.71709 0.00051 0.00000 0.06710 0.06702 -1.65007 D13 -0.00130 0.00007 0.00000 -0.00146 -0.00169 -0.00299 D14 -1.20215 -0.00046 0.00000 -0.05402 -0.05408 -1.25623 D15 -3.12620 0.00001 0.00000 0.00986 0.00969 -3.11651 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.63418 -0.00020 0.00000 -0.08052 -0.08058 -1.71476 D18 2.46974 0.00013 0.00000 -0.07554 -0.07556 2.39418 D19 0.45126 0.00035 0.00000 -0.07726 -0.07731 0.37395 D20 -1.06946 -0.00067 0.00000 -0.09131 -0.09125 -1.16071 D21 -2.16139 -0.00017 0.00000 -0.07385 -0.07400 -2.23539 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17926 0.00033 0.00000 0.00498 0.00502 -2.17424 D24 2.08545 0.00055 0.00000 0.00325 0.00327 2.08871 D25 0.56472 -0.00047 0.00000 -0.01080 -0.01067 0.55405 D26 -0.52721 0.00003 0.00000 0.00666 0.00658 -0.52063 D27 1.49091 -0.00013 0.00000 -0.09167 -0.09175 1.39916 D28 -0.68835 0.00020 0.00000 -0.08669 -0.08673 -0.77508 D29 -2.70683 0.00042 0.00000 -0.08841 -0.08848 -2.79531 D30 2.05563 -0.00060 0.00000 -0.10246 -0.10242 1.95321 D31 0.96370 -0.00010 0.00000 -0.08500 -0.08516 0.87854 D32 2.09071 0.00045 0.00000 -0.02095 -0.01985 2.07086 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.15841 -0.00005 0.00000 0.01561 0.01672 -2.14169 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.09071 -0.00045 0.00000 0.02095 0.01985 -2.07086 D37 2.03407 -0.00051 0.00000 0.03656 0.03657 2.07064 D38 -2.03407 0.00051 0.00000 -0.03656 -0.03657 -2.07064 D39 2.15841 0.00005 0.00000 -0.01561 -0.01672 2.14169 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.63418 0.00020 0.00000 0.08052 0.08058 1.71476 D44 -1.49091 0.00013 0.00000 0.09167 0.09175 -1.39916 D45 0.52721 -0.00003 0.00000 -0.00666 -0.00658 0.52063 D46 2.16139 0.00017 0.00000 0.07385 0.07400 2.23539 D47 -0.96370 0.00010 0.00000 0.08500 0.08516 -0.87854 D48 -0.56472 0.00047 0.00000 0.01080 0.01067 -0.55405 D49 1.06946 0.00067 0.00000 0.09131 0.09125 1.16071 D50 -2.05563 0.00060 0.00000 0.10246 0.10242 -1.95321 D51 -2.08545 -0.00055 0.00000 -0.00325 -0.00327 -2.08871 D52 -0.45126 -0.00035 0.00000 0.07726 0.07731 -0.37395 D53 2.70683 -0.00042 0.00000 0.08841 0.08848 2.79531 D54 2.17926 -0.00033 0.00000 -0.00498 -0.00502 2.17424 D55 -2.46974 -0.00013 0.00000 0.07554 0.07556 -2.39418 D56 0.68835 -0.00020 0.00000 0.08669 0.08673 0.77508 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.20696 -0.00004 0.00000 -0.00322 -0.00326 -0.21022 D59 1.20215 0.00046 0.00000 0.05402 0.05408 1.25623 D60 -1.89169 -0.00020 0.00000 0.05890 0.05873 -1.83296 D61 0.23362 0.00013 0.00000 -0.00295 -0.00262 0.23100 D62 -1.20085 -0.00053 0.00000 -0.05256 -0.05238 -1.25323 D63 -1.40781 -0.00057 0.00000 -0.05578 -0.05564 -1.46346 D64 0.00130 -0.00007 0.00000 0.00146 0.00169 0.00299 D65 -3.09254 -0.00073 0.00000 0.00634 0.00635 -3.08619 D66 -0.96723 -0.00041 0.00000 -0.05551 -0.05500 -1.02223 D67 1.92405 -0.00047 0.00000 -0.06388 -0.06376 1.86029 D68 1.71709 -0.00051 0.00000 -0.06710 -0.06702 1.65007 D69 3.12620 -0.00001 0.00000 -0.00986 -0.00969 3.11651 D70 0.03236 -0.00067 0.00000 -0.00498 -0.00503 0.02733 D71 2.15767 -0.00034 0.00000 -0.06683 -0.06638 2.09129 Item Value Threshold Converged? Maximum Force 0.002167 0.000450 NO RMS Force 0.000528 0.000300 NO Maximum Displacement 0.231143 0.001800 NO RMS Displacement 0.041435 0.001200 NO Predicted change in Energy=-9.434778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191074 1.107314 -1.916068 2 6 0 0.471961 0.049589 -1.447087 3 6 0 -0.187056 -1.126350 -0.788918 4 6 0 -0.187056 -1.126350 0.788918 5 6 0 0.471961 0.049589 1.447087 6 6 0 -0.191074 1.107314 1.916068 7 1 0 0.313130 1.970660 -2.344175 8 1 0 1.560612 0.037652 -1.517545 9 1 0 1.560612 0.037652 1.517545 10 1 0 -1.275820 1.178064 1.848633 11 1 0 0.313130 1.970660 2.344175 12 1 0 -1.275820 1.178064 -1.848633 13 1 0 0.260345 -2.061532 -1.147385 14 1 0 -1.238158 -1.155356 -1.098093 15 1 0 -1.238158 -1.155356 1.098093 16 1 0 0.260345 -2.061532 1.147385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333545 0.000000 3 C 2.501947 1.500107 0.000000 4 C 3.508023 2.610911 1.577836 0.000000 5 C 3.587369 2.894175 2.610911 1.500107 0.000000 6 C 3.832136 3.587369 3.508023 2.501947 1.333545 7 H 1.087595 2.126149 3.501497 4.433726 4.253165 8 H 2.090790 1.090994 2.222643 3.119137 3.158219 9 H 4.000285 3.158219 3.119137 2.222643 1.090994 10 H 3.918502 3.897431 3.667753 2.760204 2.118829 11 H 4.375986 4.253165 4.433726 3.501497 2.126149 12 H 1.089140 2.118829 2.760204 3.667753 3.897431 13 H 3.291844 2.142763 1.096918 2.196361 3.351551 14 H 2.623956 2.120895 1.096013 2.160201 3.294593 15 H 3.911679 3.294593 2.160201 1.096013 2.120895 16 H 4.430588 3.351551 2.196361 1.096918 2.142763 6 7 8 9 10 6 C 0.000000 7 H 4.375986 0.000000 8 H 4.000285 2.444596 0.000000 9 H 2.090790 4.495065 3.035090 0.000000 10 H 1.089140 4.553307 4.547201 3.074980 0.000000 11 H 1.087595 4.688349 4.495065 2.444596 1.843510 12 H 3.918502 1.843510 3.074980 4.547201 3.697266 13 H 4.430588 4.206384 2.496855 3.633059 4.672355 14 H 3.911679 3.705562 3.071208 4.012224 3.758918 15 H 2.623956 4.901804 4.012224 3.071208 2.451444 16 H 3.291844 5.334074 3.633059 2.496855 3.653291 11 12 13 14 15 11 H 0.000000 12 H 4.553307 0.000000 13 H 5.334074 3.653291 0.000000 14 H 4.901804 2.451444 1.751883 0.000000 15 H 3.705562 3.758918 2.847602 2.196187 0.000000 16 H 4.206384 4.672355 2.294769 2.847602 1.751883 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197055 -1.101027 1.916068 2 6 0 0.464077 -0.042110 1.447087 3 6 0 -0.197055 1.132641 0.788918 4 6 0 -0.197055 1.132641 -0.788918 5 6 0 0.464077 -0.042110 -1.447087 6 6 0 -0.197055 -1.101027 -1.916068 7 1 0 0.308702 -1.963464 2.344175 8 1 0 1.552705 -0.028215 1.517545 9 1 0 1.552705 -0.028215 -1.517545 10 1 0 -1.281671 -1.173728 -1.848633 11 1 0 0.308702 -1.963464 -2.344175 12 1 0 -1.281671 -1.173728 1.848633 13 1 0 0.248663 2.068626 1.147385 14 1 0 -1.248207 1.159756 1.098093 15 1 0 -1.248207 1.159756 -1.098093 16 1 0 0.248663 2.068626 -1.147385 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0304855 2.5314567 1.9229236 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 219.4066551520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758187. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.600301603 A.U. after 11 cycles Convg = 0.9849D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000008959 0.002260962 0.000269149 2 6 0.000346935 0.002911411 -0.001618124 3 6 -0.003140036 -0.003197126 0.000521866 4 6 -0.003140036 -0.003197126 -0.000521866 5 6 0.000346935 0.002911411 0.001618124 6 6 -0.000008959 0.002260962 -0.000269149 7 1 0.000799932 -0.001414200 -0.000955968 8 1 -0.000057555 -0.000172221 0.000901372 9 1 -0.000057555 -0.000172221 -0.000901372 10 1 0.000165930 -0.001080088 0.000772771 11 1 0.000799932 -0.001414200 0.000955968 12 1 0.000165930 -0.001080088 -0.000772771 13 1 0.001178087 0.000469721 -0.000206437 14 1 0.000715665 0.000221541 -0.002185389 15 1 0.000715665 0.000221541 0.002185389 16 1 0.001178087 0.000469721 0.000206437 ------------------------------------------------------------------- Cartesian Forces: Max 0.003197126 RMS 0.001442395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002459543 RMS 0.000511364 Search for a local minimum. Step number 26 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 25 26 DE= -1.08D-03 DEPred=-9.43D-04 R= 1.15D+00 SS= 1.41D+00 RLast= 7.30D-01 DXNew= 5.0432D+00 2.1888D+00 Trust test= 1.15D+00 RLast= 7.30D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00352 0.01264 0.02028 0.02033 Eigenvalues --- 0.02197 0.02795 0.03181 0.03619 0.03818 Eigenvalues --- 0.04592 0.04686 0.05284 0.05354 0.06314 Eigenvalues --- 0.07941 0.08333 0.08568 0.09166 0.11314 Eigenvalues --- 0.11654 0.12748 0.12761 0.13795 0.14202 Eigenvalues --- 0.14536 0.15184 0.15785 0.24632 0.26458 Eigenvalues --- 0.26922 0.28601 0.30277 0.30543 0.33922 Eigenvalues --- 0.34869 0.36434 0.36805 0.39380 0.42192 Eigenvalues --- 0.44513 0.62696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.95811666D-04. Matrix for removal 1 Erem= -234.596952338772 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-1.29992584D-03 EMin= 2.75829094D-04 Iteration 1 RMS(Cart)= 0.03600075 RMS(Int)= 0.00935668 Iteration 2 RMS(Cart)= 0.00687511 RMS(Int)= 0.00033769 Iteration 3 RMS(Cart)= 0.00004400 RMS(Int)= 0.00033459 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033459 ClnCor: largest displacement from symmetrization is 4.79D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52004 -0.00077 0.00000 -0.00100 -0.00064 2.51940 R2 7.24169 0.00034 0.00000 0.17541 0.17569 7.41738 R3 2.05526 -0.00056 0.00000 -0.00232 -0.00238 2.05287 R4 7.40489 0.00055 0.00000 0.30388 0.30332 7.70822 R5 8.26942 0.00019 0.00000 0.15914 0.15909 8.42851 R6 2.05818 -0.00032 0.00000 -0.00122 -0.00106 2.05712 R7 2.83479 0.00246 0.00000 0.00425 0.00416 2.83896 R8 5.46920 0.00051 0.00000 -0.07115 -0.07003 5.39916 R9 2.06168 -0.00011 0.00000 -0.00026 -0.00026 2.06142 R10 2.98168 -0.00026 0.00000 -0.00186 -0.00164 2.98003 R11 2.07288 0.00006 0.00000 0.00106 0.00094 2.07381 R12 2.07117 -0.00013 0.00000 0.00033 0.00032 2.07148 R13 4.08219 0.00065 0.00000 0.03083 0.03080 4.11299 R14 4.15052 0.00015 0.00000 -0.00355 -0.00360 4.14692 R15 2.83479 0.00246 0.00000 0.00425 0.00416 2.83896 R16 4.15052 0.00015 0.00000 -0.00355 -0.00360 4.14692 R17 4.08219 0.00065 0.00000 0.03083 0.03080 4.11299 R18 2.07117 -0.00013 0.00000 0.00033 0.00032 2.07148 R19 2.07288 0.00006 0.00000 0.00106 0.00094 2.07381 R20 2.52004 -0.00077 0.00000 -0.00100 -0.00064 2.51940 R21 2.06168 -0.00011 0.00000 -0.00026 -0.00026 2.06142 R22 8.26942 0.00019 0.00000 0.15914 0.15909 8.42851 R23 2.05818 -0.00032 0.00000 -0.00122 -0.00106 2.05712 R24 2.05526 -0.00056 0.00000 -0.00232 -0.00238 2.05287 R25 7.40489 0.00055 0.00000 0.30388 0.30332 7.70822 A1 1.21143 -0.00008 0.00000 -0.05241 -0.05274 1.15870 A2 2.13834 -0.00077 0.00000 -0.00707 -0.00716 2.13118 A3 1.38379 -0.00026 0.00000 -0.06266 -0.06330 1.32049 A4 1.32515 -0.00030 0.00000 -0.05763 -0.05767 1.26749 A5 2.12344 -0.00055 0.00000 -0.00556 -0.00527 2.11818 A6 2.08539 0.00050 0.00000 0.00202 0.00131 2.08670 A7 1.74486 0.00020 0.00000 -0.00204 -0.00234 1.74252 A8 2.02031 0.00135 0.00000 0.01330 0.01302 2.03333 A9 0.43468 0.00009 0.00000 -0.00690 -0.00714 0.42754 A10 1.22774 0.00021 0.00000 0.07832 0.07840 1.30614 A11 1.61247 0.00043 0.00000 0.07318 0.07312 1.68559 A12 2.16234 0.00045 0.00000 0.00671 0.00592 2.16825 A13 1.93016 0.00008 0.00000 0.05241 0.05274 1.98290 A14 2.07384 0.00008 0.00000 0.00274 0.00370 2.07754 A15 1.11659 0.00027 0.00000 0.01433 0.01407 1.13066 A16 2.04668 -0.00053 0.00000 -0.00963 -0.00982 2.03686 A17 1.63542 -0.00037 0.00000 -0.07484 -0.07481 1.56061 A18 2.02500 -0.00027 0.00000 -0.01433 -0.01407 2.01093 A19 1.92384 -0.00061 0.00000 -0.00410 -0.00450 1.91934 A20 1.89472 -0.00028 0.00000 0.00159 0.00157 1.89630 A21 2.22376 -0.00030 0.00000 -0.00955 -0.00955 2.21422 A22 2.25375 -0.00062 0.00000 -0.02019 -0.02004 2.23371 A23 1.85085 0.00035 0.00000 -0.00149 -0.00146 1.84940 A24 2.06290 0.00057 0.00000 0.00093 0.00078 2.06368 A25 1.41214 0.00029 0.00000 -0.00299 -0.00310 1.40904 A26 1.34839 0.00091 0.00000 0.02996 0.03003 1.37843 A27 2.01837 0.00098 0.00000 0.02373 0.02376 2.04213 A28 0.82752 0.00002 0.00000 -0.00295 -0.00299 0.82453 A29 2.02500 -0.00027 0.00000 -0.01433 -0.01407 2.01093 A30 2.25375 -0.00062 0.00000 -0.02019 -0.02004 2.23371 A31 2.22376 -0.00030 0.00000 -0.00955 -0.00955 2.21422 A32 1.89472 -0.00028 0.00000 0.00159 0.00157 1.89630 A33 1.92384 -0.00061 0.00000 -0.00410 -0.00450 1.91934 A34 0.82752 0.00002 0.00000 -0.00295 -0.00299 0.82453 A35 2.01837 0.00098 0.00000 0.02373 0.02376 2.04213 A36 1.41214 0.00029 0.00000 -0.00299 -0.00310 1.40904 A37 1.34839 0.00091 0.00000 0.02996 0.03003 1.37843 A38 2.06290 0.00057 0.00000 0.00093 0.00078 2.06368 A39 1.85085 0.00035 0.00000 -0.00149 -0.00146 1.84940 A40 1.11659 0.00027 0.00000 0.01433 0.01407 1.13066 A41 1.93016 0.00008 0.00000 0.05241 0.05274 1.98290 A42 1.63542 -0.00037 0.00000 -0.07484 -0.07481 1.56061 A43 2.16234 0.00045 0.00000 0.00671 0.00592 2.16825 A44 2.04668 -0.00053 0.00000 -0.00963 -0.00982 2.03686 A45 2.07384 0.00008 0.00000 0.00274 0.00370 2.07754 A46 1.21143 -0.00008 0.00000 -0.05241 -0.05274 1.15870 A47 1.32515 -0.00030 0.00000 -0.05763 -0.05767 1.26749 A48 2.12344 -0.00055 0.00000 -0.00556 -0.00527 2.11818 A49 2.13834 -0.00077 0.00000 -0.00707 -0.00716 2.13118 A50 1.38379 -0.00026 0.00000 -0.06266 -0.06330 1.32049 A51 1.61247 0.00043 0.00000 0.07318 0.07312 1.68559 A52 1.74486 0.00020 0.00000 -0.00204 -0.00234 1.74252 A53 0.43468 0.00009 0.00000 -0.00690 -0.00714 0.42754 A54 2.02031 0.00135 0.00000 0.01330 0.01302 2.03333 A55 1.22774 0.00021 0.00000 0.07832 0.07840 1.30614 A56 2.08539 0.00050 0.00000 0.00202 0.00131 2.08670 D1 1.25323 0.00046 0.00000 0.04920 0.04937 1.30261 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.86029 0.00038 0.00000 0.05754 0.05749 -1.80280 D4 3.08619 0.00072 0.00000 0.01397 0.01443 3.10062 D5 1.83296 0.00027 0.00000 -0.03524 -0.03494 1.79802 D6 -0.02733 0.00064 0.00000 0.02230 0.02255 -0.00478 D7 1.02223 0.00038 0.00000 0.05143 0.05122 1.07345 D8 -0.23100 -0.00007 0.00000 0.00223 0.00185 -0.22916 D9 -2.09129 0.00030 0.00000 0.05977 0.05933 -2.03196 D10 1.46346 0.00050 0.00000 0.05092 0.05136 1.51482 D11 0.21022 0.00004 0.00000 0.00171 0.00199 0.21221 D12 -1.65007 0.00042 0.00000 0.05926 0.05948 -1.59059 D13 -0.00299 -0.00001 0.00000 -0.00264 -0.00277 -0.00576 D14 -1.25623 -0.00046 0.00000 -0.05185 -0.05214 -1.30837 D15 -3.11651 -0.00009 0.00000 0.00570 0.00534 -3.11117 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.71476 -0.00009 0.00000 -0.07251 -0.07279 -1.78755 D18 2.39418 0.00032 0.00000 -0.05520 -0.05557 2.33862 D19 0.37395 0.00040 0.00000 -0.05206 -0.05225 0.32170 D20 -1.16071 -0.00048 0.00000 -0.08915 -0.08925 -1.24996 D21 -2.23539 -0.00008 0.00000 -0.07158 -0.07201 -2.30740 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.17424 0.00041 0.00000 0.01731 0.01722 -2.15702 D24 2.08871 0.00048 0.00000 0.02045 0.02054 2.10925 D25 0.55405 -0.00039 0.00000 -0.01664 -0.01646 0.53759 D26 -0.52063 0.00000 0.00000 0.00093 0.00078 -0.51985 D27 1.39916 0.00000 0.00000 -0.08055 -0.08054 1.31863 D28 -0.77508 0.00040 0.00000 -0.06324 -0.06332 -0.83839 D29 -2.79531 0.00048 0.00000 -0.06010 -0.05999 -2.85530 D30 1.95321 -0.00039 0.00000 -0.09719 -0.09700 1.85621 D31 0.87854 0.00000 0.00000 -0.07962 -0.07976 0.79878 D32 2.07086 0.00052 0.00000 -0.00854 -0.00765 2.06321 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.14169 0.00007 0.00000 0.01680 0.01789 -2.12380 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.07086 -0.00052 0.00000 0.00854 0.00765 -2.06321 D37 2.07064 -0.00045 0.00000 0.02534 0.02554 2.09617 D38 -2.07064 0.00045 0.00000 -0.02534 -0.02554 -2.09617 D39 2.14169 -0.00007 0.00000 -0.01680 -0.01789 2.12380 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.71476 0.00009 0.00000 0.07251 0.07279 1.78755 D44 -1.39916 0.00000 0.00000 0.08055 0.08054 -1.31863 D45 0.52063 0.00000 0.00000 -0.00093 -0.00078 0.51985 D46 2.23539 0.00008 0.00000 0.07158 0.07201 2.30740 D47 -0.87854 0.00000 0.00000 0.07962 0.07976 -0.79878 D48 -0.55405 0.00039 0.00000 0.01664 0.01646 -0.53759 D49 1.16071 0.00048 0.00000 0.08915 0.08925 1.24996 D50 -1.95321 0.00039 0.00000 0.09719 0.09700 -1.85621 D51 -2.08871 -0.00048 0.00000 -0.02045 -0.02054 -2.10925 D52 -0.37395 -0.00040 0.00000 0.05206 0.05225 -0.32170 D53 2.79531 -0.00048 0.00000 0.06010 0.05999 2.85530 D54 2.17424 -0.00041 0.00000 -0.01731 -0.01722 2.15702 D55 -2.39418 -0.00032 0.00000 0.05520 0.05557 -2.33862 D56 0.77508 -0.00040 0.00000 0.06324 0.06332 0.83839 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.21022 -0.00004 0.00000 -0.00171 -0.00199 -0.21221 D59 1.25623 0.00046 0.00000 0.05185 0.05214 1.30837 D60 -1.83296 -0.00027 0.00000 0.03524 0.03494 -1.79802 D61 0.23100 0.00007 0.00000 -0.00223 -0.00185 0.22916 D62 -1.25323 -0.00046 0.00000 -0.04920 -0.04937 -1.30261 D63 -1.46346 -0.00050 0.00000 -0.05092 -0.05136 -1.51482 D64 0.00299 0.00001 0.00000 0.00264 0.00277 0.00576 D65 -3.08619 -0.00072 0.00000 -0.01397 -0.01443 -3.10062 D66 -1.02223 -0.00038 0.00000 -0.05143 -0.05122 -1.07345 D67 1.86029 -0.00038 0.00000 -0.05754 -0.05749 1.80280 D68 1.65007 -0.00042 0.00000 -0.05926 -0.05948 1.59059 D69 3.11651 0.00009 0.00000 -0.00570 -0.00534 3.11117 D70 0.02733 -0.00064 0.00000 -0.02230 -0.02255 0.00478 D71 2.09129 -0.00030 0.00000 -0.05977 -0.05933 2.03196 Item Value Threshold Converged? Maximum Force 0.002460 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.226562 0.001800 NO RMS Displacement 0.039773 0.001200 NO Predicted change in Energy=-9.739205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183163 1.096293 -1.962555 2 6 0 0.467554 0.062436 -1.428557 3 6 0 -0.203786 -1.119319 -0.788483 4 6 0 -0.203786 -1.119319 0.788483 5 6 0 0.467554 0.062436 1.428557 6 6 0 -0.183163 1.096293 1.962555 7 1 0 0.337998 1.951337 -2.383759 8 1 0 1.558310 0.071985 -1.417443 9 1 0 1.558310 0.071985 1.417443 10 1 0 -1.270880 1.139192 1.968525 11 1 0 0.337998 1.951337 2.383759 12 1 0 -1.270880 1.139192 -1.968525 13 1 0 0.255720 -2.049940 -1.145018 14 1 0 -1.247813 -1.151942 -1.120991 15 1 0 -1.247813 -1.151942 1.120991 16 1 0 0.255720 -2.049940 1.145018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333209 0.000000 3 C 2.507550 1.502311 0.000000 4 C 3.532361 2.600483 1.576966 0.000000 5 C 3.604432 2.857114 2.600483 1.502311 0.000000 6 C 3.925109 3.604432 3.532361 2.507550 1.333209 7 H 1.086334 2.120647 3.502480 4.448098 4.256581 8 H 2.092626 1.090855 2.218058 3.064359 3.047877 9 H 3.937806 3.047877 3.064359 2.218058 1.090855 10 H 4.079014 3.965062 3.720303 2.762618 2.114975 11 H 4.460174 4.256581 4.448098 3.502480 2.120647 12 H 1.088580 2.114975 2.762618 3.720303 3.965062 13 H 3.280209 2.141822 1.097415 2.194454 3.336210 14 H 2.626075 2.124098 1.096183 2.176498 3.304147 15 H 3.961854 3.304147 2.176498 1.096183 2.124098 16 H 4.443919 3.336210 2.194454 1.097415 2.141822 6 7 8 9 10 6 C 0.000000 7 H 4.460174 0.000000 8 H 3.937806 2.440265 0.000000 9 H 2.092626 4.412512 2.834885 0.000000 10 H 1.088580 4.710673 4.539606 3.073588 0.000000 11 H 1.086334 4.767518 4.412512 2.440265 1.849456 12 H 4.079014 1.849456 3.073588 4.539606 3.937049 13 H 4.443919 4.189447 2.504700 3.572886 4.711180 14 H 3.961854 3.706712 3.075745 3.976929 3.846418 15 H 2.626075 4.942510 3.976929 3.075745 2.442977 16 H 3.280209 5.335659 3.572886 2.504700 3.630321 11 12 13 14 15 11 H 0.000000 12 H 4.710673 0.000000 13 H 5.335659 3.630321 0.000000 14 H 4.942510 2.442977 1.751454 0.000000 15 H 3.706712 3.846418 2.863880 2.241981 0.000000 16 H 4.189447 4.711180 2.290037 2.863880 1.751454 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198364 -1.085925 1.962555 2 6 0 0.461947 -0.058169 1.428557 3 6 0 -0.198364 1.129784 0.788483 4 6 0 -0.198364 1.129784 -0.788483 5 6 0 0.461947 -0.058169 -1.428557 6 6 0 -0.198364 -1.085925 -1.962555 7 1 0 0.314815 -1.945782 2.383759 8 1 0 1.552567 -0.077870 1.417443 9 1 0 1.552567 -0.077870 -1.417443 10 1 0 -1.286434 -1.118697 -1.968525 11 1 0 0.314815 -1.945782 -2.383759 12 1 0 -1.286434 -1.118697 1.968525 13 1 0 0.269785 2.056087 1.145018 14 1 0 -1.242042 1.172122 1.120991 15 1 0 -1.242042 1.172122 -1.120991 16 1 0 0.269785 2.056087 -1.145018 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0983466 2.4839699 1.9047469 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 219.2077993024 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758187. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.601344465 A.U. after 11 cycles Convg = 0.2913D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000360776 0.000153583 0.000107152 2 6 0.000127774 0.001426143 -0.000706742 3 6 -0.002172752 -0.002214572 0.000442610 4 6 -0.002172752 -0.002214572 -0.000442610 5 6 0.000127774 0.001426143 0.000706742 6 6 0.000360776 0.000153583 -0.000107152 7 1 0.000293026 -0.000124679 -0.000803913 8 1 0.000016758 0.000060095 -0.000078378 9 1 0.000016758 0.000060095 0.000078378 10 1 0.000048582 -0.000222153 0.001033535 11 1 0.000293026 -0.000124679 0.000803913 12 1 0.000048582 -0.000222153 -0.001033535 13 1 0.000970127 0.000508678 -0.000264565 14 1 0.000355710 0.000412906 -0.000714738 15 1 0.000355710 0.000412906 0.000714738 16 1 0.000970127 0.000508678 0.000264565 ------------------------------------------------------------------- Cartesian Forces: Max 0.002214572 RMS 0.000828940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001402388 RMS 0.000282776 Search for a local minimum. Step number 27 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 26 27 DE= -1.04D-03 DEPred=-9.74D-04 R= 1.07D+00 SS= 1.41D+00 RLast= 7.04D-01 DXNew= 5.0432D+00 2.1126D+00 Trust test= 1.07D+00 RLast= 7.04D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00418 0.01274 0.01619 0.02005 Eigenvalues --- 0.02205 0.02776 0.03189 0.03627 0.03930 Eigenvalues --- 0.04100 0.04701 0.05314 0.05347 0.06345 Eigenvalues --- 0.07599 0.08037 0.08511 0.09305 0.11448 Eigenvalues --- 0.11690 0.12355 0.12515 0.13631 0.13840 Eigenvalues --- 0.14691 0.14904 0.15886 0.24627 0.26486 Eigenvalues --- 0.26967 0.28607 0.30470 0.30663 0.33670 Eigenvalues --- 0.34658 0.36434 0.36789 0.39376 0.41124 Eigenvalues --- 0.44774 0.61329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-8.51048833D-05. Matrix for removal 1 Erem= -234.597693282865 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-8.78516347D-04 EMin= 2.92148700D-04 Iteration 1 RMS(Cart)= 0.03412088 RMS(Int)= 0.01754520 Iteration 2 RMS(Cart)= 0.01167006 RMS(Int)= 0.00036104 Iteration 3 RMS(Cart)= 0.00008852 RMS(Int)= 0.00035106 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00035106 ClnCor: largest displacement from symmetrization is 8.51D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51940 -0.00060 0.00000 -0.00075 -0.00016 2.51924 R2 7.41738 0.00018 0.00000 0.24666 0.24674 7.66412 R3 2.05287 0.00011 0.00000 -0.00048 -0.00063 2.05224 R4 7.70822 0.00057 0.00000 0.36324 0.36267 8.07089 R5 8.42851 0.00037 0.00000 0.24648 0.24643 8.67493 R6 2.05712 -0.00014 0.00000 -0.00099 -0.00096 2.05615 R7 2.83896 0.00140 0.00000 0.00455 0.00448 2.84343 R8 5.39916 0.00048 0.00000 -0.01371 -0.01223 5.38694 R9 2.06142 0.00002 0.00000 -0.00029 -0.00029 2.06113 R10 2.98003 -0.00018 0.00000 -0.00162 -0.00151 2.97853 R11 2.07381 -0.00002 0.00000 0.00016 0.00007 2.07389 R12 2.07148 -0.00012 0.00000 -0.00048 -0.00047 2.07101 R13 4.11299 0.00014 0.00000 0.01376 0.01376 4.12675 R14 4.14692 0.00016 0.00000 -0.00194 -0.00201 4.14490 R15 2.83896 0.00140 0.00000 0.00455 0.00448 2.84343 R16 4.14692 0.00016 0.00000 -0.00194 -0.00201 4.14490 R17 4.11299 0.00014 0.00000 0.01376 0.01376 4.12675 R18 2.07148 -0.00012 0.00000 -0.00048 -0.00047 2.07101 R19 2.07381 -0.00002 0.00000 0.00016 0.00007 2.07389 R20 2.51940 -0.00060 0.00000 -0.00075 -0.00016 2.51924 R21 2.06142 0.00002 0.00000 -0.00029 -0.00029 2.06113 R22 8.42851 0.00037 0.00000 0.24648 0.24643 8.67493 R23 2.05712 -0.00014 0.00000 -0.00099 -0.00096 2.05615 R24 2.05287 0.00011 0.00000 -0.00048 -0.00063 2.05224 R25 7.70822 0.00057 0.00000 0.36324 0.36267 8.07089 A1 1.15870 -0.00004 0.00000 -0.05652 -0.05686 1.10184 A2 2.13118 -0.00014 0.00000 -0.00423 -0.00425 2.12693 A3 1.32049 -0.00009 0.00000 -0.06701 -0.06752 1.25297 A4 1.26749 -0.00008 0.00000 -0.06279 -0.06287 1.20462 A5 2.11818 -0.00001 0.00000 -0.00060 -0.00018 2.11800 A6 2.08670 0.00014 0.00000 0.00798 0.00762 2.09432 A7 1.74252 0.00009 0.00000 0.01101 0.01065 1.75318 A8 2.03333 0.00016 0.00000 0.00532 0.00481 2.03814 A9 0.42754 0.00000 0.00000 -0.01287 -0.01271 0.41483 A10 1.30614 0.00026 0.00000 0.07683 0.07668 1.38282 A11 1.68559 0.00027 0.00000 0.06632 0.06644 1.75203 A12 2.16825 0.00022 0.00000 0.00712 0.00670 2.17495 A13 1.98290 0.00004 0.00000 0.05652 0.05686 2.03975 A14 2.07754 -0.00017 0.00000 -0.00067 0.00021 2.07775 A15 1.13066 0.00010 0.00000 0.00311 0.00282 1.13349 A16 2.03686 -0.00005 0.00000 -0.00636 -0.00682 2.03004 A17 1.56061 -0.00003 0.00000 -0.05748 -0.05737 1.50324 A18 2.01093 -0.00010 0.00000 -0.00311 -0.00282 2.00811 A19 1.91934 -0.00063 0.00000 -0.00939 -0.00968 1.90966 A20 1.89630 -0.00016 0.00000 0.00089 0.00080 1.89709 A21 2.21422 -0.00015 0.00000 -0.00035 -0.00011 2.21411 A22 2.23371 -0.00044 0.00000 -0.00937 -0.00921 2.22450 A23 1.84940 0.00046 0.00000 0.00211 0.00217 1.85156 A24 2.06368 0.00056 0.00000 0.00250 0.00243 2.06611 A25 1.40904 0.00030 0.00000 -0.00083 -0.00090 1.40814 A26 1.37843 0.00036 0.00000 0.01470 0.01468 1.39311 A27 2.04213 0.00059 0.00000 0.01324 0.01324 2.05537 A28 0.82453 0.00009 0.00000 -0.00059 -0.00059 0.82394 A29 2.01093 -0.00010 0.00000 -0.00311 -0.00282 2.00811 A30 2.23371 -0.00044 0.00000 -0.00937 -0.00921 2.22450 A31 2.21422 -0.00015 0.00000 -0.00035 -0.00011 2.21411 A32 1.89630 -0.00016 0.00000 0.00089 0.00080 1.89709 A33 1.91934 -0.00063 0.00000 -0.00939 -0.00968 1.90966 A34 0.82453 0.00009 0.00000 -0.00059 -0.00059 0.82394 A35 2.04213 0.00059 0.00000 0.01324 0.01324 2.05537 A36 1.40904 0.00030 0.00000 -0.00083 -0.00090 1.40814 A37 1.37843 0.00036 0.00000 0.01470 0.01468 1.39311 A38 2.06368 0.00056 0.00000 0.00250 0.00243 2.06611 A39 1.84940 0.00046 0.00000 0.00211 0.00217 1.85156 A40 1.13066 0.00010 0.00000 0.00311 0.00282 1.13349 A41 1.98290 0.00004 0.00000 0.05652 0.05686 2.03975 A42 1.56061 -0.00003 0.00000 -0.05748 -0.05737 1.50324 A43 2.16825 0.00022 0.00000 0.00712 0.00670 2.17495 A44 2.03686 -0.00005 0.00000 -0.00636 -0.00682 2.03004 A45 2.07754 -0.00017 0.00000 -0.00067 0.00021 2.07775 A46 1.15870 -0.00004 0.00000 -0.05652 -0.05686 1.10184 A47 1.26749 -0.00008 0.00000 -0.06279 -0.06287 1.20462 A48 2.11818 -0.00001 0.00000 -0.00060 -0.00018 2.11800 A49 2.13118 -0.00014 0.00000 -0.00423 -0.00425 2.12693 A50 1.32049 -0.00009 0.00000 -0.06701 -0.06752 1.25297 A51 1.68559 0.00027 0.00000 0.06632 0.06644 1.75203 A52 1.74252 0.00009 0.00000 0.01101 0.01065 1.75318 A53 0.42754 0.00000 0.00000 -0.01287 -0.01271 0.41483 A54 2.03333 0.00016 0.00000 0.00532 0.00481 2.03814 A55 1.30614 0.00026 0.00000 0.07683 0.07668 1.38282 A56 2.08670 0.00014 0.00000 0.00798 0.00762 2.09432 D1 1.30261 0.00021 0.00000 0.03884 0.03904 1.34164 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.80280 0.00011 0.00000 0.03602 0.03593 -1.76687 D4 3.10062 0.00033 0.00000 0.01412 0.01455 3.11517 D5 1.79802 0.00012 0.00000 -0.02472 -0.02449 1.77353 D6 -0.00478 0.00023 0.00000 0.01130 0.01145 0.00667 D7 1.07345 0.00022 0.00000 0.04322 0.04278 1.11622 D8 -0.22916 0.00001 0.00000 0.00438 0.00374 -0.22542 D9 -2.03196 0.00012 0.00000 0.04041 0.03967 -1.99229 D10 1.51482 0.00023 0.00000 0.03853 0.03920 1.55402 D11 0.21221 0.00002 0.00000 -0.00031 0.00016 0.21237 D12 -1.59059 0.00013 0.00000 0.03571 0.03610 -1.55449 D13 -0.00576 -0.00006 0.00000 -0.00333 -0.00343 -0.00919 D14 -1.30837 -0.00027 0.00000 -0.04216 -0.04247 -1.35084 D15 -3.11117 -0.00016 0.00000 -0.00614 -0.00653 -3.11770 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.78755 -0.00004 0.00000 -0.07038 -0.07072 -1.85826 D18 2.33862 0.00024 0.00000 -0.05987 -0.06023 2.27838 D19 0.32170 0.00012 0.00000 -0.05775 -0.05799 0.26372 D20 -1.24996 -0.00018 0.00000 -0.07734 -0.07760 -1.32756 D21 -2.30740 -0.00005 0.00000 -0.07245 -0.07287 -2.38026 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.15702 0.00028 0.00000 0.01051 0.01048 -2.14654 D24 2.10925 0.00016 0.00000 0.01262 0.01273 2.12198 D25 0.53759 -0.00015 0.00000 -0.00696 -0.00688 0.53071 D26 -0.51985 -0.00001 0.00000 -0.00207 -0.00215 -0.52200 D27 1.31863 0.00006 0.00000 -0.06752 -0.06757 1.25106 D28 -0.83839 0.00034 0.00000 -0.05701 -0.05708 -0.89548 D29 -2.85530 0.00022 0.00000 -0.05490 -0.05484 -2.91014 D30 1.85621 -0.00008 0.00000 -0.07448 -0.07445 1.78177 D31 0.79878 0.00005 0.00000 -0.06960 -0.06972 0.72906 D32 2.06321 0.00026 0.00000 -0.00814 -0.00752 2.05569 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.12380 0.00019 0.00000 0.01534 0.01638 -2.10743 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.06321 -0.00026 0.00000 0.00814 0.00752 -2.05569 D37 2.09617 -0.00007 0.00000 0.02348 0.02390 2.12007 D38 -2.09617 0.00007 0.00000 -0.02348 -0.02390 -2.12007 D39 2.12380 -0.00019 0.00000 -0.01534 -0.01638 2.10743 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.78755 0.00004 0.00000 0.07038 0.07072 1.85826 D44 -1.31863 -0.00006 0.00000 0.06752 0.06757 -1.25106 D45 0.51985 0.00001 0.00000 0.00207 0.00215 0.52200 D46 2.30740 0.00005 0.00000 0.07245 0.07287 2.38026 D47 -0.79878 -0.00005 0.00000 0.06960 0.06972 -0.72906 D48 -0.53759 0.00015 0.00000 0.00696 0.00688 -0.53071 D49 1.24996 0.00018 0.00000 0.07734 0.07760 1.32756 D50 -1.85621 0.00008 0.00000 0.07448 0.07445 -1.78177 D51 -2.10925 -0.00016 0.00000 -0.01262 -0.01273 -2.12198 D52 -0.32170 -0.00012 0.00000 0.05775 0.05799 -0.26372 D53 2.85530 -0.00022 0.00000 0.05490 0.05484 2.91014 D54 2.15702 -0.00028 0.00000 -0.01051 -0.01048 2.14654 D55 -2.33862 -0.00024 0.00000 0.05987 0.06023 -2.27838 D56 0.83839 -0.00034 0.00000 0.05701 0.05708 0.89548 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.21221 -0.00002 0.00000 0.00031 -0.00016 -0.21237 D59 1.30837 0.00027 0.00000 0.04216 0.04247 1.35084 D60 -1.79802 -0.00012 0.00000 0.02472 0.02449 -1.77353 D61 0.22916 -0.00001 0.00000 -0.00438 -0.00374 0.22542 D62 -1.30261 -0.00021 0.00000 -0.03884 -0.03904 -1.34164 D63 -1.51482 -0.00023 0.00000 -0.03853 -0.03920 -1.55402 D64 0.00576 0.00006 0.00000 0.00333 0.00343 0.00919 D65 -3.10062 -0.00033 0.00000 -0.01412 -0.01455 -3.11517 D66 -1.07345 -0.00022 0.00000 -0.04322 -0.04278 -1.11622 D67 1.80280 -0.00011 0.00000 -0.03602 -0.03593 1.76687 D68 1.59059 -0.00013 0.00000 -0.03571 -0.03610 1.55449 D69 3.11117 0.00016 0.00000 0.00614 0.00653 3.11770 D70 0.00478 -0.00023 0.00000 -0.01130 -0.01145 -0.00667 D71 2.03196 -0.00012 0.00000 -0.04041 -0.03967 1.99229 Item Value Threshold Converged? Maximum Force 0.001402 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.253837 0.001800 NO RMS Displacement 0.041720 0.001200 NO Predicted change in Energy=-7.105133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174853 1.079555 -2.027839 2 6 0 0.461615 0.075011 -1.425322 3 6 0 -0.217033 -1.107117 -0.788084 4 6 0 -0.217033 -1.107117 0.788084 5 6 0 0.461615 0.075011 1.425322 6 6 0 -0.174853 1.079555 2.027839 7 1 0 0.359528 1.924186 -2.452611 8 1 0 1.549398 0.105610 -1.351692 9 1 0 1.549398 0.105610 1.351692 10 1 0 -1.260174 1.098217 2.102849 11 1 0 0.359528 1.924186 2.452611 12 1 0 -1.260174 1.098217 -2.102849 13 1 0 0.252530 -2.032955 -1.144088 14 1 0 -1.257070 -1.142466 -1.131805 15 1 0 -1.257070 -1.142466 1.131805 16 1 0 0.252530 -2.032955 1.144088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333127 0.000000 3 C 2.514021 1.504680 0.000000 4 C 3.565492 2.599453 1.576168 0.000000 5 C 3.652194 2.850645 2.599453 1.504680 0.000000 6 C 4.055677 3.652194 3.565492 2.514021 1.333127 7 H 1.086001 2.117828 3.505977 4.474743 4.297469 8 H 2.092554 1.090701 2.215545 3.028140 2.982619 9 H 3.916994 2.982619 3.028140 2.215545 1.090701 10 H 4.270931 4.057032 3.782742 2.771327 2.114369 11 H 4.590576 4.297469 4.474743 3.505977 2.117828 12 H 1.088070 2.114369 2.771327 3.782742 4.057032 13 H 3.263646 2.136896 1.097453 2.193389 3.330031 14 H 2.628962 2.126565 1.095933 2.183782 3.312858 15 H 4.011473 3.312858 2.183782 1.095933 2.126565 16 H 4.464469 3.330031 2.193389 1.097453 2.136896 6 7 8 9 10 6 C 0.000000 7 H 4.590576 0.000000 8 H 3.916994 2.436192 0.000000 9 H 2.092554 4.381293 2.703385 0.000000 10 H 1.088070 4.904883 4.562107 3.072979 0.000000 11 H 1.086001 4.905221 4.381293 2.436192 1.851484 12 H 4.270931 1.851484 3.072979 4.562107 4.205698 13 H 4.464469 4.169250 2.509666 3.533305 4.757637 14 H 4.011473 3.709753 3.079335 3.949901 3.934928 15 H 2.628962 4.986560 3.949901 3.079335 2.442047 16 H 3.263646 5.348519 3.533305 2.509666 3.607178 11 12 13 14 15 11 H 0.000000 12 H 4.904883 0.000000 13 H 5.348519 3.607178 0.000000 14 H 4.986560 2.442047 1.752716 0.000000 15 H 3.709753 3.934928 2.872552 2.263611 0.000000 16 H 4.169250 4.757637 2.288176 2.872552 1.752716 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198163 -1.065614 2.027839 2 6 0 0.457561 -0.073532 1.425322 3 6 0 -0.198163 1.121464 0.788084 4 6 0 -0.198163 1.121464 -0.788084 5 6 0 0.457561 -0.073532 -1.425322 6 6 0 -0.198163 -1.065614 -2.027839 7 1 0 0.319830 -1.920395 2.452611 8 1 0 1.544551 -0.125105 1.351692 9 1 0 1.544551 -0.125105 -1.351692 10 1 0 -1.283642 -1.063342 -2.102849 11 1 0 0.319830 -1.920395 -2.452611 12 1 0 -1.283642 -1.063342 2.102849 13 1 0 0.289169 2.038073 1.144088 14 1 0 -1.237324 1.176864 1.131805 15 1 0 -1.237324 1.176864 -1.131805 16 1 0 0.289169 2.038073 -1.144088 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2117916 2.3981075 1.8661231 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 218.6058928785 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758187. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602082896 A.U. after 11 cycles Convg = 0.4205D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000658126 -0.000913194 -0.000178592 2 6 -0.000238052 0.000631406 0.000436480 3 6 -0.001023087 -0.000786755 0.000168764 4 6 -0.001023087 -0.000786755 -0.000168764 5 6 -0.000238052 0.000631406 -0.000436480 6 6 0.000658126 -0.000913194 0.000178592 7 1 0.000016495 0.000362162 -0.000641882 8 1 0.000153244 0.000185173 -0.000488116 9 1 0.000153244 0.000185173 0.000488116 10 1 -0.000174731 0.000145780 0.000801660 11 1 0.000016495 0.000362162 0.000641882 12 1 -0.000174731 0.000145780 -0.000801660 13 1 0.000545302 0.000044788 -0.000151939 14 1 0.000062703 0.000330639 -0.000251717 15 1 0.000062703 0.000330639 0.000251717 16 1 0.000545302 0.000044788 0.000151939 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023087 RMS 0.000486139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000509538 RMS 0.000160999 Search for a local minimum. Step number 28 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 27 28 DE= -7.38D-04 DEPred=-7.11D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 7.88D-01 DXNew= 5.0432D+00 2.3632D+00 Trust test= 1.04D+00 RLast= 7.88D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00416 0.01273 0.01502 0.01969 Eigenvalues --- 0.02221 0.02760 0.03183 0.03607 0.03999 Eigenvalues --- 0.04006 0.04688 0.05323 0.05332 0.06362 Eigenvalues --- 0.07404 0.07547 0.08743 0.09466 0.11451 Eigenvalues --- 0.11658 0.12214 0.12218 0.13099 0.13843 Eigenvalues --- 0.14451 0.14595 0.15945 0.24611 0.26562 Eigenvalues --- 0.27055 0.28596 0.30534 0.30709 0.33546 Eigenvalues --- 0.34417 0.36434 0.36827 0.39505 0.40597 Eigenvalues --- 0.45127 0.59701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-4.13670647D-05. Matrix for removal 1 Erem= -234.598365170943 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-6.31384031D-04 EMin= 2.94418978D-04 Iteration 1 RMS(Cart)= 0.03294381 RMS(Int)= 0.01982369 Iteration 2 RMS(Cart)= 0.01264774 RMS(Int)= 0.00034809 Iteration 3 RMS(Cart)= 0.00008406 RMS(Int)= 0.00034028 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00034028 ClnCor: largest displacement from symmetrization is 1.99D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51924 -0.00051 0.00000 -0.00068 0.00009 2.51933 R2 7.66412 0.00002 0.00000 0.26651 0.26635 7.93047 R3 2.05224 0.00033 0.00000 0.00052 0.00036 2.05261 R4 8.07089 0.00042 0.00000 0.36592 0.36540 8.43629 R5 8.67493 0.00037 0.00000 0.27486 0.27479 8.94972 R6 2.05615 0.00013 0.00000 -0.00016 -0.00019 2.05596 R7 2.84343 0.00047 0.00000 0.00258 0.00259 2.84603 R8 5.38694 0.00020 0.00000 0.00683 0.00832 5.39525 R9 2.06113 0.00012 0.00000 -0.00012 -0.00012 2.06100 R10 2.97853 -0.00012 0.00000 -0.00273 -0.00259 2.97593 R11 2.07389 0.00013 0.00000 0.00042 0.00031 2.07419 R12 2.07101 -0.00001 0.00000 -0.00045 -0.00046 2.07055 R13 4.12675 0.00006 0.00000 0.00390 0.00395 4.13070 R14 4.14490 0.00011 0.00000 -0.00261 -0.00264 4.14226 R15 2.84343 0.00047 0.00000 0.00258 0.00259 2.84603 R16 4.14490 0.00011 0.00000 -0.00261 -0.00264 4.14226 R17 4.12675 0.00006 0.00000 0.00390 0.00395 4.13070 R18 2.07101 -0.00001 0.00000 -0.00045 -0.00046 2.07055 R19 2.07389 0.00013 0.00000 0.00042 0.00031 2.07419 R20 2.51924 -0.00051 0.00000 -0.00068 0.00009 2.51933 R21 2.06113 0.00012 0.00000 -0.00012 -0.00012 2.06100 R22 8.67493 0.00037 0.00000 0.27486 0.27479 8.94972 R23 2.05615 0.00013 0.00000 -0.00016 -0.00019 2.05596 R24 2.05224 0.00033 0.00000 0.00052 0.00036 2.05261 R25 8.07089 0.00042 0.00000 0.36592 0.36540 8.43629 A1 1.10184 -0.00006 0.00000 -0.05791 -0.05828 1.04355 A2 2.12693 0.00015 0.00000 -0.00098 -0.00096 2.12596 A3 1.25297 -0.00004 0.00000 -0.06729 -0.06776 1.18521 A4 1.20462 -0.00003 0.00000 -0.06387 -0.06404 1.14058 A5 2.11800 0.00018 0.00000 0.00219 0.00266 2.12066 A6 2.09432 0.00003 0.00000 0.01026 0.01020 2.10452 A7 1.75318 0.00008 0.00000 0.01649 0.01623 1.76941 A8 2.03814 -0.00033 0.00000 -0.00105 -0.00159 2.03654 A9 0.41483 -0.00001 0.00000 -0.01436 -0.01404 0.40080 A10 1.38282 0.00018 0.00000 0.06850 0.06832 1.45113 A11 1.75203 0.00014 0.00000 0.05663 0.05685 1.80888 A12 2.17495 0.00005 0.00000 0.00478 0.00454 2.17950 A13 2.03975 0.00006 0.00000 0.05791 0.05828 2.09804 A14 2.07775 -0.00026 0.00000 -0.00272 -0.00209 2.07566 A15 1.13349 0.00002 0.00000 -0.00143 -0.00169 1.13180 A16 2.03004 0.00021 0.00000 -0.00166 -0.00215 2.02789 A17 1.50324 0.00014 0.00000 -0.04323 -0.04308 1.46016 A18 2.00811 -0.00002 0.00000 0.00143 0.00169 2.00980 A19 1.90966 -0.00027 0.00000 -0.00762 -0.00783 1.90183 A20 1.89709 -0.00016 0.00000 -0.00075 -0.00082 1.89627 A21 2.21411 -0.00008 0.00000 0.00245 0.00271 2.21681 A22 2.22450 -0.00015 0.00000 -0.00280 -0.00265 2.22185 A23 1.85156 0.00027 0.00000 0.00295 0.00300 1.85456 A24 2.06611 0.00026 0.00000 0.00203 0.00199 2.06811 A25 1.40814 0.00008 0.00000 -0.00088 -0.00092 1.40723 A26 1.39311 0.00015 0.00000 0.00613 0.00611 1.39922 A27 2.05537 0.00030 0.00000 0.00686 0.00684 2.06221 A28 0.82394 0.00010 0.00000 0.00084 0.00082 0.82477 A29 2.00811 -0.00002 0.00000 0.00143 0.00169 2.00980 A30 2.22450 -0.00015 0.00000 -0.00280 -0.00265 2.22185 A31 2.21411 -0.00008 0.00000 0.00245 0.00271 2.21681 A32 1.89709 -0.00016 0.00000 -0.00075 -0.00082 1.89627 A33 1.90966 -0.00027 0.00000 -0.00762 -0.00783 1.90183 A34 0.82394 0.00010 0.00000 0.00084 0.00082 0.82477 A35 2.05537 0.00030 0.00000 0.00686 0.00684 2.06221 A36 1.40814 0.00008 0.00000 -0.00088 -0.00092 1.40723 A37 1.39311 0.00015 0.00000 0.00613 0.00611 1.39922 A38 2.06611 0.00026 0.00000 0.00203 0.00199 2.06811 A39 1.85156 0.00027 0.00000 0.00295 0.00300 1.85456 A40 1.13349 0.00002 0.00000 -0.00143 -0.00169 1.13180 A41 2.03975 0.00006 0.00000 0.05791 0.05828 2.09804 A42 1.50324 0.00014 0.00000 -0.04323 -0.04308 1.46016 A43 2.17495 0.00005 0.00000 0.00478 0.00454 2.17950 A44 2.03004 0.00021 0.00000 -0.00166 -0.00215 2.02789 A45 2.07775 -0.00026 0.00000 -0.00272 -0.00209 2.07566 A46 1.10184 -0.00006 0.00000 -0.05791 -0.05828 1.04355 A47 1.20462 -0.00003 0.00000 -0.06387 -0.06404 1.14058 A48 2.11800 0.00018 0.00000 0.00219 0.00266 2.12066 A49 2.12693 0.00015 0.00000 -0.00098 -0.00096 2.12596 A50 1.25297 -0.00004 0.00000 -0.06729 -0.06776 1.18521 A51 1.75203 0.00014 0.00000 0.05663 0.05685 1.80888 A52 1.75318 0.00008 0.00000 0.01649 0.01623 1.76941 A53 0.41483 -0.00001 0.00000 -0.01436 -0.01404 0.40080 A54 2.03814 -0.00033 0.00000 -0.00105 -0.00159 2.03654 A55 1.38282 0.00018 0.00000 0.06850 0.06832 1.45113 A56 2.09432 0.00003 0.00000 0.01026 0.01020 2.10452 D1 1.34164 0.00008 0.00000 0.03411 0.03422 1.37586 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.76687 -0.00006 0.00000 0.01948 0.01937 -1.74750 D4 3.11517 0.00010 0.00000 0.01450 0.01477 3.12995 D5 1.77353 0.00002 0.00000 -0.01960 -0.01945 1.75408 D6 0.00667 -0.00004 0.00000 -0.00012 -0.00008 0.00659 D7 1.11622 0.00009 0.00000 0.03819 0.03758 1.15380 D8 -0.22542 0.00002 0.00000 0.00408 0.00336 -0.22206 D9 -1.99229 -0.00005 0.00000 0.02356 0.02273 -1.96955 D10 1.55402 0.00008 0.00000 0.03361 0.03429 1.58831 D11 0.21237 0.00001 0.00000 -0.00050 0.00007 0.21245 D12 -1.55449 -0.00005 0.00000 0.01898 0.01944 -1.53505 D13 -0.00919 0.00000 0.00000 0.00370 0.00361 -0.00558 D14 -1.35084 -0.00008 0.00000 -0.03041 -0.03061 -1.38145 D15 -3.11770 -0.00014 0.00000 -0.01093 -0.01124 -3.12894 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.85826 -0.00007 0.00000 -0.07007 -0.07040 -1.92866 D18 2.27838 0.00004 0.00000 -0.06463 -0.06494 2.21345 D19 0.26372 -0.00005 0.00000 -0.06360 -0.06383 0.19989 D20 -1.32756 -0.00010 0.00000 -0.07186 -0.07212 -1.39968 D21 -2.38026 -0.00012 0.00000 -0.07289 -0.07329 -2.45355 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.14654 0.00011 0.00000 0.00544 0.00546 -2.14108 D24 2.12198 0.00002 0.00000 0.00648 0.00657 2.12855 D25 0.53071 -0.00002 0.00000 -0.00179 -0.00172 0.52899 D26 -0.52200 -0.00005 0.00000 -0.00282 -0.00289 -0.52489 D27 1.25106 0.00006 0.00000 -0.05583 -0.05592 1.19514 D28 -0.89548 0.00017 0.00000 -0.05039 -0.05046 -0.94593 D29 -2.91014 0.00007 0.00000 -0.04935 -0.04935 -2.95949 D30 1.78177 0.00003 0.00000 -0.05762 -0.05764 1.72413 D31 0.72906 0.00000 0.00000 -0.05865 -0.05881 0.67025 D32 2.05569 0.00005 0.00000 -0.01011 -0.00962 2.04607 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.10743 0.00020 0.00000 0.01396 0.01481 -2.09262 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.05569 -0.00005 0.00000 0.01011 0.00962 -2.04607 D37 2.12007 0.00015 0.00000 0.02408 0.02442 2.14449 D38 -2.12007 -0.00015 0.00000 -0.02408 -0.02442 -2.14449 D39 2.10743 -0.00020 0.00000 -0.01396 -0.01481 2.09262 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.85826 0.00007 0.00000 0.07007 0.07040 1.92866 D44 -1.25106 -0.00006 0.00000 0.05583 0.05592 -1.19514 D45 0.52200 0.00005 0.00000 0.00282 0.00289 0.52489 D46 2.38026 0.00012 0.00000 0.07289 0.07329 2.45355 D47 -0.72906 0.00000 0.00000 0.05865 0.05881 -0.67025 D48 -0.53071 0.00002 0.00000 0.00179 0.00172 -0.52899 D49 1.32756 0.00010 0.00000 0.07186 0.07212 1.39968 D50 -1.78177 -0.00003 0.00000 0.05762 0.05764 -1.72413 D51 -2.12198 -0.00002 0.00000 -0.00648 -0.00657 -2.12855 D52 -0.26372 0.00005 0.00000 0.06360 0.06383 -0.19989 D53 2.91014 -0.00007 0.00000 0.04935 0.04935 2.95949 D54 2.14654 -0.00011 0.00000 -0.00544 -0.00546 2.14108 D55 -2.27838 -0.00004 0.00000 0.06463 0.06494 -2.21345 D56 0.89548 -0.00017 0.00000 0.05039 0.05046 0.94593 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.21237 -0.00001 0.00000 0.00050 -0.00007 -0.21245 D59 1.35084 0.00008 0.00000 0.03041 0.03061 1.38145 D60 -1.77353 -0.00002 0.00000 0.01960 0.01945 -1.75408 D61 0.22542 -0.00002 0.00000 -0.00408 -0.00336 0.22206 D62 -1.34164 -0.00008 0.00000 -0.03411 -0.03422 -1.37586 D63 -1.55402 -0.00008 0.00000 -0.03361 -0.03429 -1.58831 D64 0.00919 0.00000 0.00000 -0.00370 -0.00361 0.00558 D65 -3.11517 -0.00010 0.00000 -0.01450 -0.01477 -3.12995 D66 -1.11622 -0.00009 0.00000 -0.03819 -0.03758 -1.15380 D67 1.76687 0.00006 0.00000 -0.01948 -0.01937 1.74750 D68 1.55449 0.00005 0.00000 -0.01898 -0.01944 1.53505 D69 3.11770 0.00014 0.00000 0.01093 0.01124 3.12894 D70 -0.00667 0.00004 0.00000 0.00012 0.00008 -0.00659 D71 1.99229 0.00005 0.00000 -0.02356 -0.02273 1.96955 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.246877 0.001800 NO RMS Displacement 0.041648 0.001200 NO Predicted change in Energy=-5.137498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165920 1.057813 -2.098312 2 6 0 0.456060 0.088000 -1.427523 3 6 0 -0.227517 -1.091473 -0.787398 4 6 0 -0.227517 -1.091473 0.787398 5 6 0 0.456060 0.088000 1.427523 6 6 0 -0.165920 1.057813 2.098312 7 1 0 0.376655 1.893004 -2.531768 8 1 0 1.538756 0.140490 -1.307106 9 1 0 1.538756 0.140490 1.307106 10 1 0 -1.245449 1.053526 2.233491 11 1 0 0.376655 1.893004 2.531768 12 1 0 -1.245449 1.053526 -2.233491 13 1 0 0.247092 -2.015074 -1.143023 14 1 0 -1.265736 -1.126244 -1.135862 15 1 0 -1.265736 -1.126244 1.135862 16 1 0 0.247092 -2.015074 1.143023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333174 0.000000 3 C 2.518277 1.506053 0.000000 4 C 3.598686 2.600829 1.574796 0.000000 5 C 3.709300 2.855046 2.600829 1.506053 0.000000 6 C 4.196623 3.709300 3.598686 2.518277 1.333174 7 H 1.086193 2.117475 3.509266 4.504330 4.352048 8 H 2.091269 1.090635 2.215299 3.004064 2.941628 9 H 3.917176 2.941628 3.004064 2.215299 1.090635 10 H 4.464293 4.150951 3.842262 2.779998 2.115882 11 H 4.735986 4.352048 4.504330 3.509266 2.117475 12 H 1.087968 2.115882 2.779998 3.842262 4.150951 13 H 3.244347 2.132493 1.097617 2.191990 3.327806 14 H 2.627929 2.126979 1.095689 2.185872 3.318119 15 H 4.054576 3.318119 2.185872 1.095689 2.126979 16 H 4.485472 3.327806 2.191990 1.097617 2.132493 6 7 8 9 10 6 C 0.000000 7 H 4.735986 0.000000 8 H 3.917176 2.433430 0.000000 9 H 2.091269 4.377069 2.614211 0.000000 10 H 1.087968 5.103297 4.595787 3.073048 0.000000 11 H 1.086193 5.063536 4.377069 2.433430 1.850652 12 H 4.464293 1.850652 3.073048 4.595787 4.466982 13 H 4.485472 4.149514 2.518288 3.509698 4.800503 14 H 4.054576 3.709698 3.082063 3.929107 4.013023 15 H 2.627929 5.026412 3.929107 3.082063 2.440615 16 H 3.244347 5.365999 3.509698 2.518288 3.582332 11 12 13 14 15 11 H 0.000000 12 H 5.103297 0.000000 13 H 5.365999 3.582332 0.000000 14 H 5.026412 2.440615 1.754628 0.000000 15 H 3.709698 4.013023 2.876106 2.271725 0.000000 16 H 4.149514 4.800503 2.286047 2.876106 1.754628 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196993 -1.040782 2.098312 2 6 0 0.452514 -0.089185 1.427523 3 6 0 -0.196993 1.109386 0.787398 4 6 0 -0.196993 1.109386 -0.787398 5 6 0 0.452514 -0.089185 -1.427523 6 6 0 -0.196993 -1.040782 -2.098312 7 1 0 0.321433 -1.891173 2.531768 8 1 0 1.533262 -0.172670 1.307106 9 1 0 1.533262 -0.172670 -1.307106 10 1 0 -1.275956 -1.005571 -2.233491 11 1 0 0.321433 -1.891173 -2.531768 12 1 0 -1.275956 -1.005571 2.233491 13 1 0 0.303881 2.019012 1.143023 14 1 0 -1.233790 1.173886 1.135862 15 1 0 -1.233790 1.173886 -1.135862 16 1 0 0.303881 2.019012 -1.143023 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3603510 2.3046693 1.8230462 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 217.9466017071 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758771. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602602798 A.U. after 11 cycles Convg = 0.3719D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000597393 -0.000969049 -0.000321294 2 6 -0.000367698 0.000282585 0.000597804 3 6 -0.000249630 0.000265539 -0.000032916 4 6 -0.000249630 0.000265539 0.000032916 5 6 -0.000367698 0.000282585 -0.000597804 6 6 0.000597393 -0.000969049 0.000321294 7 1 0.000017719 0.000321286 -0.000425475 8 1 0.000176450 0.000197546 -0.000424896 9 1 0.000176450 0.000197546 0.000424896 10 1 -0.000266965 0.000107133 0.000377083 11 1 0.000017719 0.000321286 0.000425475 12 1 -0.000266965 0.000107133 -0.000377083 13 1 0.000148641 -0.000270291 -0.000076399 14 1 -0.000055910 0.000065250 -0.000226675 15 1 -0.000055910 0.000065250 0.000226675 16 1 0.000148641 -0.000270291 0.000076399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000969049 RMS 0.000355050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000458841 RMS 0.000112844 Search for a local minimum. Step number 29 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 28 29 DE= -5.20D-04 DEPred=-5.14D-04 R= 1.01D+00 SS= 1.41D+00 RLast= 7.96D-01 DXNew= 5.0432D+00 2.3887D+00 Trust test= 1.01D+00 RLast= 7.96D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00033 0.00387 0.01262 0.01506 0.01930 Eigenvalues --- 0.02218 0.02745 0.03169 0.03589 0.04003 Eigenvalues --- 0.04055 0.04648 0.05295 0.05302 0.06349 Eigenvalues --- 0.07122 0.07228 0.09028 0.09494 0.11448 Eigenvalues --- 0.11463 0.11968 0.12091 0.12732 0.13832 Eigenvalues --- 0.14117 0.14276 0.15977 0.24572 0.26592 Eigenvalues --- 0.27167 0.28583 0.30440 0.30707 0.33353 Eigenvalues --- 0.34172 0.36434 0.36826 0.39695 0.40525 Eigenvalues --- 0.45495 0.57878 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.89633500D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.45582 -5.68629 2.88503 -0.92223 0.26767 Iteration 1 RMS(Cart)= 0.04671585 RMS(Int)= 0.05789331 Iteration 2 RMS(Cart)= 0.02386437 RMS(Int)= 0.01863527 Iteration 3 RMS(Cart)= 0.01129554 RMS(Int)= 0.00053905 Iteration 4 RMS(Cart)= 0.00004980 RMS(Int)= 0.00053759 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00053759 ClnCor: largest displacement from symmetrization is 1.50D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51933 -0.00046 0.00031 -0.00059 0.00119 2.52053 R2 7.93047 -0.00001 0.44034 0.02543 0.46475 8.39522 R3 2.05261 0.00028 0.00141 0.00008 0.00152 2.05413 R4 8.43629 0.00022 0.57045 0.02444 0.59505 9.03134 R5 8.94972 0.00027 0.47107 0.02796 0.49831 9.44803 R6 2.05596 0.00023 0.00075 0.00026 0.00049 2.05645 R7 2.84603 -0.00001 0.00249 -0.00041 0.00225 2.84828 R8 5.39525 0.00010 0.03470 0.01225 0.04906 5.44431 R9 2.06100 0.00014 -0.00001 0.00024 0.00023 2.06123 R10 2.97593 -0.00002 -0.00568 0.00123 -0.00415 2.97179 R11 2.07419 0.00019 0.00117 0.00051 0.00145 2.07564 R12 2.07055 0.00006 -0.00048 0.00073 0.00023 2.07079 R13 4.13070 0.00011 -0.00009 0.00152 0.00155 4.13225 R14 4.14226 0.00008 -0.00717 0.00196 -0.00518 4.13708 R15 2.84603 -0.00001 0.00249 -0.00041 0.00225 2.84828 R16 4.14226 0.00008 -0.00717 0.00196 -0.00518 4.13708 R17 4.13070 0.00011 -0.00009 0.00152 0.00155 4.13225 R18 2.07055 0.00006 -0.00048 0.00073 0.00023 2.07079 R19 2.07419 0.00019 0.00117 0.00051 0.00145 2.07564 R20 2.51933 -0.00046 0.00031 -0.00059 0.00119 2.52053 R21 2.06100 0.00014 -0.00001 0.00024 0.00023 2.06123 R22 8.94972 0.00027 0.47107 0.02796 0.49831 9.44803 R23 2.05596 0.00023 0.00075 0.00026 0.00049 2.05645 R24 2.05261 0.00028 0.00141 0.00008 0.00152 2.05413 R25 8.43629 0.00022 0.57045 0.02444 0.59505 9.03134 A1 1.04355 -0.00008 -0.09456 -0.00316 -0.09810 0.94545 A2 2.12596 0.00012 0.00182 -0.00141 0.00117 2.12713 A3 1.18521 -0.00005 -0.10797 -0.00363 -0.11164 1.07357 A4 1.14058 -0.00005 -0.10362 -0.00408 -0.10827 1.03231 A5 2.12066 0.00010 0.00696 -0.00123 0.00569 2.12635 A6 2.10452 0.00004 0.02356 0.00229 0.02681 2.13134 A7 1.76941 0.00006 0.03681 0.00267 0.03903 1.80845 A8 2.03654 -0.00022 -0.00883 0.00264 -0.00685 2.02970 A9 0.40080 0.00001 -0.02342 -0.00091 -0.02328 0.37752 A10 1.45113 0.00006 0.09433 0.00051 0.09451 1.54564 A11 1.80888 0.00005 0.07554 0.00008 0.07629 1.88517 A12 2.17950 -0.00002 0.00492 -0.00142 0.00425 2.18375 A13 2.09804 0.00008 0.09456 0.00316 0.09810 2.19614 A14 2.07566 -0.00021 -0.00610 0.00059 -0.00672 2.06894 A15 1.13180 -0.00003 -0.00743 -0.00221 -0.00997 1.12183 A16 2.02789 0.00023 0.00196 0.00081 0.00240 2.03029 A17 1.46016 0.00015 -0.04806 -0.00144 -0.04918 1.41098 A18 2.00980 0.00003 0.00743 0.00221 0.00997 2.01977 A19 1.90183 0.00002 -0.01011 0.00101 -0.00937 1.89246 A20 1.89627 -0.00010 -0.00402 0.00052 -0.00359 1.89269 A21 2.21681 -0.00001 0.00747 0.00289 0.01068 2.22749 A22 2.22185 0.00004 0.00248 0.00329 0.00596 2.22781 A23 1.85456 0.00001 0.00517 -0.00461 0.00062 1.85519 A24 2.06811 0.00000 0.00122 -0.00214 -0.00101 2.06709 A25 1.40723 -0.00007 -0.00377 0.00054 -0.00322 1.40401 A26 1.39922 0.00008 0.00445 -0.00008 0.00435 1.40357 A27 2.06221 0.00009 0.00684 -0.00255 0.00421 2.06642 A28 0.82477 0.00004 0.00262 -0.00162 0.00095 0.82571 A29 2.00980 0.00003 0.00743 0.00221 0.00997 2.01977 A30 2.22185 0.00004 0.00248 0.00329 0.00596 2.22781 A31 2.21681 -0.00001 0.00747 0.00289 0.01068 2.22749 A32 1.89627 -0.00010 -0.00402 0.00052 -0.00359 1.89269 A33 1.90183 0.00002 -0.01011 0.00101 -0.00937 1.89246 A34 0.82477 0.00004 0.00262 -0.00162 0.00095 0.82571 A35 2.06221 0.00009 0.00684 -0.00255 0.00421 2.06642 A36 1.40723 -0.00007 -0.00377 0.00054 -0.00322 1.40401 A37 1.39922 0.00008 0.00445 -0.00008 0.00435 1.40357 A38 2.06811 0.00000 0.00122 -0.00214 -0.00101 2.06709 A39 1.85456 0.00001 0.00517 -0.00461 0.00062 1.85519 A40 1.13180 -0.00003 -0.00743 -0.00221 -0.00997 1.12183 A41 2.09804 0.00008 0.09456 0.00316 0.09810 2.19614 A42 1.46016 0.00015 -0.04806 -0.00144 -0.04918 1.41098 A43 2.17950 -0.00002 0.00492 -0.00142 0.00425 2.18375 A44 2.02789 0.00023 0.00196 0.00081 0.00240 2.03029 A45 2.07566 -0.00021 -0.00610 0.00059 -0.00672 2.06894 A46 1.04355 -0.00008 -0.09456 -0.00316 -0.09810 0.94545 A47 1.14058 -0.00005 -0.10362 -0.00408 -0.10827 1.03231 A48 2.12066 0.00010 0.00696 -0.00123 0.00569 2.12635 A49 2.12596 0.00012 0.00182 -0.00141 0.00117 2.12713 A50 1.18521 -0.00005 -0.10797 -0.00363 -0.11164 1.07357 A51 1.80888 0.00005 0.07554 0.00008 0.07629 1.88517 A52 1.76941 0.00006 0.03681 0.00267 0.03903 1.80845 A53 0.40080 0.00001 -0.02342 -0.00091 -0.02328 0.37752 A54 2.03654 -0.00022 -0.00883 0.00264 -0.00685 2.02970 A55 1.45113 0.00006 0.09433 0.00051 0.09451 1.54564 A56 2.10452 0.00004 0.02356 0.00229 0.02681 2.13134 D1 1.37586 0.00000 0.04949 -0.00163 0.04771 1.42358 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.74750 -0.00011 0.00735 -0.00059 0.00662 -1.74087 D4 3.12995 0.00000 0.02975 -0.00029 0.02961 -3.12363 D5 1.75408 0.00000 -0.01974 0.00135 -0.01810 1.73598 D6 0.00659 -0.00011 -0.01238 0.00075 -0.01148 -0.00489 D7 1.15380 0.00000 0.05327 -0.00144 0.05075 1.20455 D8 -0.22206 -0.00001 0.00378 0.00020 0.00303 -0.21902 D9 -1.96955 -0.00011 0.01113 -0.00040 0.00966 -1.95990 D10 1.58831 0.00002 0.04981 -0.00176 0.04902 1.63733 D11 0.21245 0.00001 0.00032 -0.00013 0.00131 0.21376 D12 -1.53505 -0.00009 0.00767 -0.00072 0.00793 -1.52711 D13 -0.00558 0.00003 0.01877 0.00006 0.01898 0.01339 D14 -1.38145 0.00003 -0.03072 0.00169 -0.02874 -1.41018 D15 -3.12894 -0.00008 -0.02337 0.00110 -0.02211 3.13213 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -1.92866 -0.00009 -0.11163 -0.00302 -0.11511 -2.04377 D18 2.21345 -0.00009 -0.10621 -0.00583 -0.11242 2.10103 D19 0.19989 -0.00006 -0.10475 -0.00119 -0.10628 0.09361 D20 -1.39968 -0.00008 -0.11015 -0.00252 -0.11305 -1.51272 D21 -2.45355 -0.00015 -0.11809 -0.00309 -0.12176 -2.57532 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.14108 0.00000 0.00542 -0.00281 0.00269 -2.13839 D24 2.12855 0.00003 0.00689 0.00183 0.00883 2.13738 D25 0.52899 0.00001 0.00148 0.00049 0.00206 0.53105 D26 -0.52489 -0.00006 -0.00645 -0.00007 -0.00666 -0.53155 D27 1.19514 0.00001 -0.07070 -0.00403 -0.07492 1.12022 D28 -0.94593 0.00001 -0.06527 -0.00685 -0.07223 -1.01816 D29 -2.95949 0.00004 -0.06381 -0.00220 -0.06609 -3.02559 D30 1.72413 0.00002 -0.06921 -0.00354 -0.07286 1.65127 D31 0.67025 -0.00004 -0.07715 -0.00411 -0.08158 0.58868 D32 2.04607 -0.00005 -0.01616 -0.00331 -0.01994 2.02614 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.09262 0.00014 0.02188 -0.00047 0.02055 -2.07206 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.04607 0.00005 0.01616 0.00331 0.01994 -2.02614 D37 2.14449 0.00019 0.03803 0.00283 0.04049 2.18499 D38 -2.14449 -0.00019 -0.03803 -0.00283 -0.04049 -2.18499 D39 2.09262 -0.00014 -0.02188 0.00047 -0.02055 2.07206 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 1.92866 0.00009 0.11163 0.00302 0.11511 2.04377 D44 -1.19514 -0.00001 0.07070 0.00403 0.07492 -1.12022 D45 0.52489 0.00006 0.00645 0.00007 0.00666 0.53155 D46 2.45355 0.00015 0.11809 0.00309 0.12176 2.57532 D47 -0.67025 0.00004 0.07715 0.00411 0.08158 -0.58868 D48 -0.52899 -0.00001 -0.00148 -0.00049 -0.00206 -0.53105 D49 1.39968 0.00008 0.11015 0.00252 0.11305 1.51272 D50 -1.72413 -0.00002 0.06921 0.00354 0.07286 -1.65127 D51 -2.12855 -0.00003 -0.00689 -0.00183 -0.00883 -2.13738 D52 -0.19989 0.00006 0.10475 0.00119 0.10628 -0.09361 D53 2.95949 -0.00004 0.06381 0.00220 0.06609 3.02559 D54 2.14108 0.00000 -0.00542 0.00281 -0.00269 2.13839 D55 -2.21345 0.00009 0.10621 0.00583 0.11242 -2.10103 D56 0.94593 -0.00001 0.06527 0.00685 0.07223 1.01816 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.21245 -0.00001 -0.00032 0.00013 -0.00131 -0.21376 D59 1.38145 -0.00003 0.03072 -0.00169 0.02874 1.41018 D60 -1.75408 0.00000 0.01974 -0.00135 0.01810 -1.73598 D61 0.22206 0.00001 -0.00378 -0.00020 -0.00303 0.21902 D62 -1.37586 0.00000 -0.04949 0.00163 -0.04771 -1.42358 D63 -1.58831 -0.00002 -0.04981 0.00176 -0.04902 -1.63733 D64 0.00558 -0.00003 -0.01877 -0.00006 -0.01898 -0.01339 D65 -3.12995 0.00000 -0.02975 0.00029 -0.02961 3.12363 D66 -1.15380 0.00000 -0.05327 0.00144 -0.05075 -1.20455 D67 1.74750 0.00011 -0.00735 0.00059 -0.00662 1.74087 D68 1.53505 0.00009 -0.00767 0.00072 -0.00793 1.52711 D69 3.12894 0.00008 0.02337 -0.00110 0.02211 -3.13213 D70 -0.00659 0.00011 0.01238 -0.00075 0.01148 0.00489 D71 1.96955 0.00011 -0.01113 0.00040 -0.00966 1.95990 Item Value Threshold Converged? Maximum Force 0.000459 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.385279 0.001800 NO RMS Displacement 0.069722 0.001200 NO Predicted change in Energy=-3.686662D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150238 1.014783 -2.221279 2 6 0 0.446124 0.112688 -1.440503 3 6 0 -0.241879 -1.057979 -0.786301 4 6 0 -0.241879 -1.057979 0.786301 5 6 0 0.446124 0.112688 1.440503 6 6 0 -0.150238 1.014783 2.221279 7 1 0 0.401651 1.831013 -2.680356 8 1 0 1.519285 0.201816 -1.266923 9 1 0 1.519285 0.201816 1.266923 10 1 0 -1.215928 0.971853 2.437372 11 1 0 0.401651 1.831013 2.680356 12 1 0 -1.215928 0.971853 -2.437372 13 1 0 0.233929 -1.982510 -1.140267 14 1 0 -1.279004 -1.091622 -1.138504 15 1 0 -1.279004 -1.091622 1.138504 16 1 0 0.233929 -1.982510 1.140267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333805 0.000000 3 C 2.522677 1.507246 0.000000 4 C 3.653803 2.608154 1.572602 0.000000 5 C 3.818123 2.881005 2.608154 1.507246 0.000000 6 C 4.442557 3.818123 3.653803 2.522677 1.333805 7 H 1.086998 2.119399 3.513950 4.558302 4.464985 8 H 2.087826 1.090756 2.218058 2.984043 2.913721 9 H 3.951680 2.913721 2.984043 2.218058 1.090756 10 H 4.779180 4.305635 3.932055 2.791957 2.119984 11 H 4.999683 4.464985 4.558302 3.513950 2.119399 12 H 1.088226 2.119984 2.791957 3.932055 4.305635 13 H 3.209351 2.127210 1.098382 2.189251 3.330954 14 H 2.623633 2.125472 1.095813 2.186695 3.328318 15 H 4.123008 3.328318 2.186695 1.095813 2.125472 16 H 4.520104 3.330954 2.189251 1.098382 2.127210 6 7 8 9 10 6 C 0.000000 7 H 4.999683 0.000000 8 H 3.951680 2.429235 0.000000 9 H 2.087826 4.414114 2.533846 0.000000 10 H 1.088226 5.435610 4.668635 3.073158 0.000000 11 H 1.086998 5.360711 4.414114 2.429235 1.847636 12 H 4.779180 1.847636 3.073158 4.668635 4.874744 13 H 4.520104 4.116183 2.537609 3.495423 4.861054 14 H 4.123008 3.707250 3.085432 3.910176 4.129019 15 H 2.623633 5.094122 3.910176 3.085432 2.439050 16 H 3.209351 5.400764 3.495423 2.537609 3.537348 11 12 13 14 15 11 H 0.000000 12 H 5.435610 0.000000 13 H 5.400764 3.537348 0.000000 14 H 5.094122 2.439050 1.755748 0.000000 15 H 3.707250 4.129019 2.876708 2.277008 0.000000 16 H 4.116183 4.861054 2.280535 2.876708 1.755748 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193550 -0.992094 2.221279 2 6 0 0.442075 -0.117220 1.440503 3 6 0 -0.193550 1.082693 0.786301 4 6 0 -0.193550 1.082693 -0.786301 5 6 0 0.442075 -0.117220 -1.440503 6 6 0 -0.193550 -0.992094 -2.221279 7 1 0 0.321748 -1.831903 2.680356 8 1 0 1.510252 -0.253661 1.266923 9 1 0 1.510252 -0.253661 -1.266923 10 1 0 -1.256304 -0.902135 -2.437372 11 1 0 0.321748 -1.831903 -2.680356 12 1 0 -1.256304 -0.902135 2.437372 13 1 0 0.322630 1.985306 1.140267 14 1 0 -1.228176 1.162112 1.138504 15 1 0 -1.228176 1.162112 -1.138504 16 1 0 0.322630 1.985306 -1.140267 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6780383 2.1455855 1.7461426 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 216.7356647753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758785. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603042186 A.U. after 11 cycles Convg = 0.5524D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000305766 -0.000595494 -0.000176611 2 6 -0.000052586 0.000103205 -0.000550717 3 6 0.000086373 0.001150468 -0.000316196 4 6 0.000086373 0.001150468 0.000316196 5 6 -0.000052586 0.000103205 0.000550717 6 6 0.000305766 -0.000595494 0.000176611 7 1 0.000158403 -0.000125992 0.000142703 8 1 -0.000042990 0.000136308 0.000327288 9 1 -0.000042990 0.000136308 -0.000327288 10 1 -0.000293725 -0.000169043 -0.000321152 11 1 0.000158403 -0.000125992 -0.000142703 12 1 -0.000293725 -0.000169043 0.000321152 13 1 -0.000187119 -0.000250863 0.000091564 14 1 0.000025878 -0.000248590 -0.000156970 15 1 0.000025878 -0.000248590 0.000156970 16 1 -0.000187119 -0.000250863 -0.000091564 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150468 RMS 0.000343227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000663968 RMS 0.000141729 Search for a local minimum. Step number 30 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 29 30 DE= -4.39D-04 DEPred=-3.69D-04 R= 1.19D+00 SS= 1.41D+00 RLast= 1.33D+00 DXNew= 5.0432D+00 3.9815D+00 Trust test= 1.19D+00 RLast= 1.33D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00030 0.00369 0.01258 0.01513 0.01860 Eigenvalues --- 0.02218 0.02718 0.03133 0.03560 0.04009 Eigenvalues --- 0.04060 0.04525 0.05161 0.05176 0.06216 Eigenvalues --- 0.06702 0.06783 0.09517 0.09588 0.10784 Eigenvalues --- 0.11191 0.11630 0.11800 0.12271 0.13702 Eigenvalues --- 0.13821 0.14243 0.15984 0.24484 0.26438 Eigenvalues --- 0.27416 0.28546 0.30300 0.30577 0.32979 Eigenvalues --- 0.33800 0.36434 0.36777 0.40138 0.40483 Eigenvalues --- 0.46104 0.54605 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-7.72444269D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80280 1.71080 -2.63265 1.47582 -0.35677 Iteration 1 RMS(Cart)= 0.01973839 RMS(Int)= 0.00069872 Iteration 2 RMS(Cart)= 0.00021529 RMS(Int)= 0.00067563 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00067563 ClnCor: largest displacement from symmetrization is 5.82D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52053 -0.00066 -0.00015 -0.00103 0.00087 2.52140 R2 8.39522 -0.00002 0.09807 0.02147 0.11898 8.51420 R3 2.05413 -0.00004 0.00010 -0.00006 -0.00016 2.05396 R4 9.03134 -0.00009 0.13810 0.02374 0.16075 9.19209 R5 9.44803 -0.00005 0.09864 0.02104 0.11950 9.56753 R6 2.05645 0.00023 0.00031 0.00036 0.00075 2.05720 R7 2.84828 -0.00046 -0.00004 -0.00060 -0.00039 2.84789 R8 5.44431 0.00022 -0.00839 0.00903 0.00343 5.44774 R9 2.06123 0.00002 0.00000 0.00018 0.00018 2.06141 R10 2.97179 0.00017 -0.00201 0.00077 -0.00075 2.97104 R11 2.07564 0.00000 0.00043 0.00020 0.00034 2.07599 R12 2.07079 0.00000 -0.00010 0.00033 0.00015 2.07094 R13 4.13225 0.00014 0.00126 0.00028 0.00171 4.13396 R14 4.13708 0.00001 -0.00201 0.00047 -0.00149 4.13559 R15 2.84828 -0.00046 -0.00004 -0.00060 -0.00039 2.84789 R16 4.13708 0.00001 -0.00201 0.00047 -0.00149 4.13559 R17 4.13225 0.00014 0.00126 0.00028 0.00171 4.13396 R18 2.07079 0.00000 -0.00010 0.00033 0.00015 2.07094 R19 2.07564 0.00000 0.00043 0.00020 0.00034 2.07599 R20 2.52053 -0.00066 -0.00015 -0.00103 0.00087 2.52140 R21 2.06123 0.00002 0.00000 0.00018 0.00018 2.06141 R22 9.44803 -0.00005 0.09864 0.02104 0.11950 9.56753 R23 2.05645 0.00023 0.00031 0.00036 0.00075 2.05720 R24 2.05413 -0.00004 0.00010 -0.00006 -0.00016 2.05396 R25 9.03134 -0.00009 0.13810 0.02374 0.16075 9.19209 A1 0.94545 -0.00013 -0.02406 -0.00334 -0.02830 0.91715 A2 2.12713 -0.00015 0.00052 -0.00135 -0.00084 2.12629 A3 1.07357 -0.00013 -0.02757 -0.00389 -0.03251 1.04106 A4 1.03231 -0.00017 -0.02580 -0.00389 -0.03030 1.00201 A5 2.12635 -0.00015 0.00122 -0.00082 0.00147 2.12782 A6 2.13134 0.00008 0.00210 0.00042 0.00251 2.13385 A7 1.80845 0.00001 0.00412 0.00047 0.00446 1.81290 A8 2.02970 0.00029 -0.00180 0.00217 -0.00064 2.02906 A9 0.37752 0.00006 -0.00498 -0.00060 -0.00524 0.37228 A10 1.54564 -0.00012 0.02693 0.00205 0.02885 1.57449 A11 1.88517 -0.00004 0.02275 0.00176 0.02485 1.91002 A12 2.18375 -0.00007 0.00065 -0.00203 -0.00190 2.18185 A13 2.19614 0.00013 0.02406 0.00334 0.02830 2.22444 A14 2.06894 0.00008 -0.00076 0.00150 0.00165 2.07058 A15 1.12183 -0.00009 0.00127 -0.00171 -0.00088 1.12095 A16 2.03029 -0.00001 0.00041 0.00059 0.00015 2.03044 A17 1.41098 -0.00008 -0.01800 -0.00366 -0.02131 1.38967 A18 2.01977 0.00009 -0.00127 0.00171 0.00088 2.02065 A19 1.89246 0.00010 -0.00078 0.00062 -0.00055 1.89191 A20 1.89269 0.00007 -0.00087 0.00088 -0.00002 1.89267 A21 2.22749 0.00014 -0.00129 0.00243 0.00148 2.22896 A22 2.22781 0.00013 -0.00203 0.00232 0.00055 2.22836 A23 1.85519 -0.00016 0.00147 -0.00293 -0.00135 1.85383 A24 2.06709 -0.00021 0.00078 -0.00196 -0.00131 2.06578 A25 1.40401 -0.00013 -0.00085 -0.00028 -0.00119 1.40281 A26 1.40357 0.00001 0.00267 -0.00058 0.00208 1.40565 A27 2.06642 -0.00012 0.00319 -0.00216 0.00096 2.06738 A28 0.82571 -0.00007 0.00065 -0.00093 -0.00036 0.82535 A29 2.01977 0.00009 -0.00127 0.00171 0.00088 2.02065 A30 2.22781 0.00013 -0.00203 0.00232 0.00055 2.22836 A31 2.22749 0.00014 -0.00129 0.00243 0.00148 2.22896 A32 1.89269 0.00007 -0.00087 0.00088 -0.00002 1.89267 A33 1.89246 0.00010 -0.00078 0.00062 -0.00055 1.89191 A34 0.82571 -0.00007 0.00065 -0.00093 -0.00036 0.82535 A35 2.06642 -0.00012 0.00319 -0.00216 0.00096 2.06738 A36 1.40401 -0.00013 -0.00085 -0.00028 -0.00119 1.40281 A37 1.40357 0.00001 0.00267 -0.00058 0.00208 1.40565 A38 2.06709 -0.00021 0.00078 -0.00196 -0.00131 2.06578 A39 1.85519 -0.00016 0.00147 -0.00293 -0.00135 1.85383 A40 1.12183 -0.00009 0.00127 -0.00171 -0.00088 1.12095 A41 2.19614 0.00013 0.02406 0.00334 0.02830 2.22444 A42 1.41098 -0.00008 -0.01800 -0.00366 -0.02131 1.38967 A43 2.18375 -0.00007 0.00065 -0.00203 -0.00190 2.18185 A44 2.03029 -0.00001 0.00041 0.00059 0.00015 2.03044 A45 2.06894 0.00008 -0.00076 0.00150 0.00165 2.07058 A46 0.94545 -0.00013 -0.02406 -0.00334 -0.02830 0.91715 A47 1.03231 -0.00017 -0.02580 -0.00389 -0.03030 1.00201 A48 2.12635 -0.00015 0.00122 -0.00082 0.00147 2.12782 A49 2.12713 -0.00015 0.00052 -0.00135 -0.00084 2.12629 A50 1.07357 -0.00013 -0.02757 -0.00389 -0.03251 1.04106 A51 1.88517 -0.00004 0.02275 0.00176 0.02485 1.91002 A52 1.80845 0.00001 0.00412 0.00047 0.00446 1.81290 A53 0.37752 0.00006 -0.00498 -0.00060 -0.00524 0.37228 A54 2.02970 0.00029 -0.00180 0.00217 -0.00064 2.02906 A55 1.54564 -0.00012 0.02693 0.00205 0.02885 1.57449 A56 2.13134 0.00008 0.00210 0.00042 0.00251 2.13385 D1 1.42358 -0.00008 0.01632 -0.00160 0.01464 1.43822 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.74087 -0.00005 0.00831 0.00166 0.00968 -1.73119 D4 -3.12363 -0.00006 0.00539 -0.00244 0.00314 -3.12049 D5 1.73598 0.00003 -0.01093 -0.00083 -0.01150 1.72448 D6 -0.00489 -0.00002 -0.00262 0.00082 -0.00182 -0.00672 D7 1.20455 -0.00014 0.01728 -0.00165 0.01419 1.21874 D8 -0.21902 -0.00006 0.00096 -0.00005 -0.00046 -0.21948 D9 -1.95990 -0.00011 0.00927 0.00161 0.00922 -1.95067 D10 1.63733 -0.00005 0.01670 -0.00138 0.01648 1.65382 D11 0.21376 0.00004 0.00038 0.00023 0.00184 0.21560 D12 -1.52711 -0.00001 0.00869 0.00189 0.01152 -1.51559 D13 0.01339 0.00002 0.00457 -0.00185 0.00244 0.01583 D14 -1.41018 0.00010 -0.01174 -0.00025 -0.01220 -1.42238 D15 3.13213 0.00005 -0.00344 0.00141 -0.00252 3.12961 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.04377 -0.00013 -0.03069 -0.00356 -0.03477 -2.07855 D18 2.10103 -0.00012 -0.02854 -0.00492 -0.03395 2.06708 D19 0.09361 -0.00002 -0.02940 -0.00226 -0.03206 0.06154 D20 -1.51272 -0.00014 -0.03187 -0.00306 -0.03532 -1.54804 D21 -2.57532 -0.00017 -0.03107 -0.00397 -0.03575 -2.61107 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.13839 0.00000 0.00215 -0.00136 0.00082 -2.13756 D24 2.13738 0.00011 0.00129 0.00130 0.00271 2.14009 D25 0.53105 -0.00001 -0.00118 0.00050 -0.00054 0.53050 D26 -0.53155 -0.00004 -0.00038 -0.00041 -0.00098 -0.53252 D27 1.12022 -0.00016 -0.02299 -0.00677 -0.02993 1.09029 D28 -1.01816 -0.00016 -0.02083 -0.00813 -0.02911 -1.04727 D29 -3.02559 -0.00006 -0.02170 -0.00547 -0.02722 -3.05281 D30 1.65127 -0.00017 -0.02417 -0.00627 -0.03048 1.62079 D31 0.58868 -0.00020 -0.02337 -0.00718 -0.03091 0.55777 D32 2.02614 -0.00016 -0.00494 -0.00411 -0.00788 2.01826 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.07206 -0.00008 0.00641 0.00011 0.00808 -2.06398 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.02614 0.00016 0.00494 0.00411 0.00788 -2.01826 D37 2.18499 0.00008 0.01135 0.00422 0.01596 2.20094 D38 -2.18499 -0.00008 -0.01135 -0.00422 -0.01596 -2.20094 D39 2.07206 0.00008 -0.00641 -0.00011 -0.00808 2.06398 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.04377 0.00013 0.03069 0.00356 0.03477 2.07855 D44 -1.12022 0.00016 0.02299 0.00677 0.02993 -1.09029 D45 0.53155 0.00004 0.00038 0.00041 0.00098 0.53252 D46 2.57532 0.00017 0.03107 0.00397 0.03575 2.61107 D47 -0.58868 0.00020 0.02337 0.00718 0.03091 -0.55777 D48 -0.53105 0.00001 0.00118 -0.00050 0.00054 -0.53050 D49 1.51272 0.00014 0.03187 0.00306 0.03532 1.54804 D50 -1.65127 0.00017 0.02417 0.00627 0.03048 -1.62079 D51 -2.13738 -0.00011 -0.00129 -0.00130 -0.00271 -2.14009 D52 -0.09361 0.00002 0.02940 0.00226 0.03206 -0.06154 D53 3.02559 0.00006 0.02170 0.00547 0.02722 3.05281 D54 2.13839 0.00000 -0.00215 0.00136 -0.00082 2.13756 D55 -2.10103 0.00012 0.02854 0.00492 0.03395 -2.06708 D56 1.01816 0.00016 0.02083 0.00813 0.02911 1.04727 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.21376 -0.00004 -0.00038 -0.00023 -0.00184 -0.21560 D59 1.41018 -0.00010 0.01174 0.00025 0.01220 1.42238 D60 -1.73598 -0.00003 0.01093 0.00083 0.01150 -1.72448 D61 0.21902 0.00006 -0.00096 0.00005 0.00046 0.21948 D62 -1.42358 0.00008 -0.01632 0.00160 -0.01464 -1.43822 D63 -1.63733 0.00005 -0.01670 0.00138 -0.01648 -1.65382 D64 -0.01339 -0.00002 -0.00457 0.00185 -0.00244 -0.01583 D65 3.12363 0.00006 -0.00539 0.00244 -0.00314 3.12049 D66 -1.20455 0.00014 -0.01728 0.00165 -0.01419 -1.21874 D67 1.74087 0.00005 -0.00831 -0.00166 -0.00968 1.73119 D68 1.52711 0.00001 -0.00869 -0.00189 -0.01152 1.51559 D69 -3.13213 -0.00005 0.00344 -0.00141 0.00252 -3.12961 D70 0.00489 0.00002 0.00262 -0.00082 0.00182 0.00672 D71 1.95990 0.00011 -0.00927 -0.00161 -0.00922 1.95067 Item Value Threshold Converged? Maximum Force 0.000664 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.107481 0.001800 NO RMS Displacement 0.019800 0.001200 NO Predicted change in Energy=-3.715591D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144416 1.001015 -2.252759 2 6 0 0.444161 0.120358 -1.441411 3 6 0 -0.246785 -1.047690 -0.786102 4 6 0 -0.246785 -1.047690 0.786102 5 6 0 0.444161 0.120358 1.441411 6 6 0 -0.144416 1.001015 2.252759 7 1 0 0.409237 1.814972 -2.713538 8 1 0 1.512232 0.223179 -1.244909 9 1 0 1.512232 0.223179 1.244909 10 1 0 -1.204284 0.942134 2.494248 11 1 0 0.409237 1.814972 2.713538 12 1 0 -1.204284 0.942134 -2.494248 13 1 0 0.227246 -1.973632 -1.139329 14 1 0 -1.283452 -1.080293 -1.139994 15 1 0 -1.283452 -1.080293 1.139994 16 1 0 0.227246 -1.973632 1.139329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334266 0.000000 3 C 2.521657 1.507041 0.000000 4 C 3.666381 2.608363 1.572205 0.000000 5 C 3.843029 2.882822 2.608363 1.507041 0.000000 6 C 4.505518 3.843029 3.666381 2.521657 1.334266 7 H 1.086911 2.119255 3.512863 4.568663 4.487376 8 H 2.089324 1.090853 2.218051 2.972247 2.892691 9 H 3.947555 2.892691 2.972247 2.218051 1.090853 10 H 4.864244 4.345354 3.954352 2.791767 2.121592 11 H 5.062921 4.487376 4.568663 3.512863 2.119255 12 H 1.088624 2.121592 2.791767 3.954352 4.345354 13 H 3.197872 2.126758 1.098564 2.188461 3.330475 14 H 2.620590 2.125338 1.095893 2.187599 3.330144 15 H 4.140050 3.330144 2.187599 1.095893 2.125338 16 H 4.526910 3.330475 2.188461 1.098564 2.126758 6 7 8 9 10 6 C 0.000000 7 H 5.062921 0.000000 8 H 3.947555 2.430489 0.000000 9 H 2.089324 4.406779 2.489817 0.000000 10 H 1.088624 5.521443 4.677355 3.075257 0.000000 11 H 1.086911 5.427077 4.406779 2.430489 1.847535 12 H 4.864244 1.847535 3.075257 4.677355 4.988497 13 H 4.526910 4.106675 2.547217 3.487371 4.873792 14 H 4.140050 3.704565 3.086405 3.899057 4.159831 15 H 2.620590 5.108568 3.899057 3.086405 2.435258 16 H 3.197872 5.406591 3.487371 2.547217 3.519485 11 12 13 14 15 11 H 0.000000 12 H 5.521443 0.000000 13 H 5.406591 3.519485 0.000000 14 H 5.108568 2.435258 1.755068 0.000000 15 H 3.704565 4.159831 2.876730 2.279988 0.000000 16 H 4.106675 4.873792 2.278658 2.876730 1.755068 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192469 -0.976606 2.252759 2 6 0 0.439324 -0.126420 1.441411 3 6 0 -0.192469 1.074654 0.786102 4 6 0 -0.192469 1.074654 -0.786102 5 6 0 0.439324 -0.126420 -1.441411 6 6 0 -0.192469 -0.976606 -2.252759 7 1 0 0.319874 -1.817180 2.713538 8 1 0 1.500933 -0.282415 1.244909 9 1 0 1.500933 -0.282415 -1.244909 10 1 0 -1.248078 -0.864906 -2.494248 11 1 0 0.319874 -1.817180 -2.713538 12 1 0 -1.248078 -0.864906 2.494248 13 1 0 0.327181 1.975786 1.139329 14 1 0 -1.226218 1.158952 1.139994 15 1 0 -1.226218 1.158952 -1.139994 16 1 0 0.327181 1.975786 -1.139329 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7804774 2.1094465 1.7288614 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 216.5171542896 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758785. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603079222 A.U. after 10 cycles Convg = 0.8538D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000561209 -0.000666007 0.000117902 2 6 -0.000501013 0.000229241 -0.000985224 3 6 0.000054833 0.000908145 -0.000141233 4 6 0.000054833 0.000908145 0.000141233 5 6 -0.000501013 0.000229241 0.000985224 6 6 0.000561209 -0.000666007 -0.000117902 7 1 0.000188401 -0.000069403 0.000070140 8 1 -0.000213484 0.000248414 0.000139694 9 1 -0.000213484 0.000248414 -0.000139694 10 1 -0.000030856 -0.000214574 -0.000549656 11 1 0.000188401 -0.000069403 -0.000070140 12 1 -0.000030856 -0.000214574 0.000549656 13 1 -0.000113901 -0.000218580 0.000118240 14 1 0.000054812 -0.000217237 -0.000107575 15 1 0.000054812 -0.000217237 0.000107575 16 1 -0.000113901 -0.000218580 -0.000118240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985224 RMS 0.000384707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001045045 RMS 0.000169451 Search for a local minimum. Step number 31 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 30 31 DE= -3.70D-05 DEPred=-3.72D-05 R= 9.97D-01 SS= 1.41D+00 RLast= 3.60D-01 DXNew= 5.0454D+00 1.0796D+00 Trust test= 9.97D-01 RLast= 3.60D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00030 0.00390 0.01259 0.01516 0.01836 Eigenvalues --- 0.02210 0.02707 0.03125 0.03488 0.04006 Eigenvalues --- 0.04053 0.04480 0.05088 0.05207 0.06155 Eigenvalues --- 0.06438 0.06646 0.09441 0.09732 0.10583 Eigenvalues --- 0.11134 0.11594 0.11778 0.12115 0.13557 Eigenvalues --- 0.13627 0.13798 0.15997 0.24486 0.26416 Eigenvalues --- 0.27498 0.28541 0.30223 0.30578 0.32950 Eigenvalues --- 0.33661 0.36434 0.36891 0.40260 0.40458 Eigenvalues --- 0.46260 0.53908 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-7.96125286D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23540 0.04620 -0.87370 0.83836 -0.24626 Iteration 1 RMS(Cart)= 0.01176248 RMS(Int)= 0.00007573 Iteration 2 RMS(Cart)= 0.00006363 RMS(Int)= 0.00005707 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005707 ClnCor: largest displacement from symmetrization is 9.27D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52140 -0.00105 0.00045 -0.00215 -0.00169 2.51970 R2 8.51420 -0.00005 0.06194 0.01476 0.07684 8.59103 R3 2.05396 0.00002 0.00002 0.00007 0.00011 2.05407 R4 9.19209 -0.00025 0.07837 0.01290 0.09119 9.28328 R5 9.56753 -0.00001 0.06644 0.01556 0.08199 9.64953 R6 2.05720 0.00000 0.00019 -0.00024 0.00000 2.05720 R7 2.84789 -0.00032 0.00011 -0.00031 -0.00021 2.84769 R8 5.44774 0.00057 0.00669 0.00619 0.01291 5.46066 R9 2.06141 -0.00016 0.00011 -0.00041 -0.00030 2.06112 R10 2.97104 0.00016 -0.00018 -0.00049 -0.00065 2.97038 R11 2.07599 0.00000 0.00032 0.00012 0.00044 2.07643 R12 2.07094 -0.00003 0.00026 -0.00009 0.00019 2.07113 R13 4.13396 0.00009 0.00189 -0.00055 0.00132 4.13529 R14 4.13559 -0.00001 -0.00074 -0.00206 -0.00281 4.13278 R15 2.84789 -0.00032 0.00011 -0.00031 -0.00021 2.84769 R16 4.13559 -0.00001 -0.00074 -0.00206 -0.00281 4.13278 R17 4.13396 0.00009 0.00189 -0.00055 0.00132 4.13529 R18 2.07094 -0.00003 0.00026 -0.00009 0.00019 2.07113 R19 2.07599 0.00000 0.00032 0.00012 0.00044 2.07643 R20 2.52140 -0.00105 0.00045 -0.00215 -0.00169 2.51970 R21 2.06141 -0.00016 0.00011 -0.00041 -0.00030 2.06112 R22 9.56753 -0.00001 0.06644 0.01556 0.08199 9.64953 R23 2.05720 0.00000 0.00019 -0.00024 0.00000 2.05720 R24 2.05396 0.00002 0.00002 0.00007 0.00011 2.05407 R25 9.19209 -0.00025 0.07837 0.01290 0.09119 9.28328 A1 0.91715 -0.00016 -0.01378 -0.00279 -0.01660 0.90055 A2 2.12629 -0.00009 -0.00035 -0.00018 -0.00052 2.12577 A3 1.04106 -0.00019 -0.01560 -0.00306 -0.01869 1.02237 A4 1.00201 -0.00018 -0.01519 -0.00311 -0.01830 0.98371 A5 2.12782 -0.00024 0.00033 -0.00156 -0.00120 2.12662 A6 2.13385 0.00009 0.00398 0.00084 0.00460 2.13845 A7 1.81290 0.00002 0.00505 0.00101 0.00599 1.81889 A8 2.02906 0.00033 0.00005 0.00174 0.00172 2.03078 A9 0.37228 0.00004 -0.00261 -0.00041 -0.00313 0.36915 A10 1.57449 -0.00012 0.01184 -0.00045 0.01137 1.58586 A11 1.91002 -0.00005 0.01003 -0.00063 0.00927 1.91929 A12 2.18185 0.00008 -0.00029 -0.00047 -0.00079 2.18106 A13 2.22444 0.00016 0.01378 0.00279 0.01660 2.24104 A14 2.07058 -0.00009 -0.00021 -0.00038 -0.00042 2.07016 A15 1.12095 -0.00013 -0.00132 -0.00135 -0.00268 1.11826 A16 2.03044 0.00001 0.00030 0.00088 0.00113 2.03157 A17 1.38967 0.00000 -0.00749 -0.00172 -0.00922 1.38045 A18 2.02065 0.00013 0.00132 0.00135 0.00268 2.02333 A19 1.89191 0.00003 -0.00051 0.00018 -0.00038 1.89153 A20 1.89267 0.00004 -0.00033 0.00037 0.00002 1.89269 A21 2.22896 0.00017 0.00172 0.00183 0.00355 2.23252 A22 2.22836 0.00015 0.00111 0.00142 0.00252 2.23088 A23 1.85383 -0.00011 -0.00139 -0.00082 -0.00220 1.85163 A24 2.06578 -0.00019 -0.00118 -0.00181 -0.00300 2.06278 A25 1.40281 -0.00012 -0.00087 -0.00174 -0.00262 1.40019 A26 1.40565 0.00000 0.00171 -0.00010 0.00161 1.40726 A27 2.06738 -0.00010 0.00062 -0.00068 -0.00007 2.06731 A28 0.82535 -0.00005 -0.00045 0.00001 -0.00043 0.82492 A29 2.02065 0.00013 0.00132 0.00135 0.00268 2.02333 A30 2.22836 0.00015 0.00111 0.00142 0.00252 2.23088 A31 2.22896 0.00017 0.00172 0.00183 0.00355 2.23252 A32 1.89267 0.00004 -0.00033 0.00037 0.00002 1.89269 A33 1.89191 0.00003 -0.00051 0.00018 -0.00038 1.89153 A34 0.82535 -0.00005 -0.00045 0.00001 -0.00043 0.82492 A35 2.06738 -0.00010 0.00062 -0.00068 -0.00007 2.06731 A36 1.40281 -0.00012 -0.00087 -0.00174 -0.00262 1.40019 A37 1.40565 0.00000 0.00171 -0.00010 0.00161 1.40726 A38 2.06578 -0.00019 -0.00118 -0.00181 -0.00300 2.06278 A39 1.85383 -0.00011 -0.00139 -0.00082 -0.00220 1.85163 A40 1.12095 -0.00013 -0.00132 -0.00135 -0.00268 1.11826 A41 2.22444 0.00016 0.01378 0.00279 0.01660 2.24104 A42 1.38967 0.00000 -0.00749 -0.00172 -0.00922 1.38045 A43 2.18185 0.00008 -0.00029 -0.00047 -0.00079 2.18106 A44 2.03044 0.00001 0.00030 0.00088 0.00113 2.03157 A45 2.07058 -0.00009 -0.00021 -0.00038 -0.00042 2.07016 A46 0.91715 -0.00016 -0.01378 -0.00279 -0.01660 0.90055 A47 1.00201 -0.00018 -0.01519 -0.00311 -0.01830 0.98371 A48 2.12782 -0.00024 0.00033 -0.00156 -0.00120 2.12662 A49 2.12629 -0.00009 -0.00035 -0.00018 -0.00052 2.12577 A50 1.04106 -0.00019 -0.01560 -0.00306 -0.01869 1.02237 A51 1.91002 -0.00005 0.01003 -0.00063 0.00927 1.91929 A52 1.81290 0.00002 0.00505 0.00101 0.00599 1.81889 A53 0.37228 0.00004 -0.00261 -0.00041 -0.00313 0.36915 A54 2.02906 0.00033 0.00005 0.00174 0.00172 2.03078 A55 1.57449 -0.00012 0.01184 -0.00045 0.01137 1.58586 A56 2.13385 0.00009 0.00398 0.00084 0.00460 2.13845 D1 1.43822 -0.00003 0.00623 -0.00052 0.00571 1.44393 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.73119 -0.00003 0.00152 0.00090 0.00237 -1.72882 D4 -3.12049 -0.00003 0.00391 -0.00097 0.00304 -3.11745 D5 1.72448 0.00000 -0.00232 -0.00044 -0.00267 1.72181 D6 -0.00672 -0.00002 -0.00080 0.00046 -0.00030 -0.00701 D7 1.21874 -0.00010 0.00591 -0.00074 0.00521 1.22394 D8 -0.21948 -0.00006 -0.00032 -0.00022 -0.00051 -0.21999 D9 -1.95067 -0.00009 0.00120 0.00069 0.00187 -1.94881 D10 1.65382 0.00001 0.00703 -0.00040 0.00663 1.66045 D11 0.21560 0.00004 0.00080 0.00012 0.00092 0.21652 D12 -1.51559 0.00001 0.00232 0.00103 0.00329 -1.51230 D13 0.01583 0.00003 0.00294 0.00131 0.00419 0.02003 D14 -1.42238 0.00007 -0.00330 0.00183 -0.00152 -1.42390 D15 3.12961 0.00004 -0.00177 0.00273 0.00085 3.13046 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.07855 -0.00011 -0.01633 -0.00279 -0.01914 -2.09768 D18 2.06708 -0.00010 -0.01603 -0.00229 -0.01835 2.04873 D19 0.06154 -0.00001 -0.01396 -0.00160 -0.01557 0.04597 D20 -1.54804 -0.00011 -0.01656 -0.00243 -0.01900 -1.56704 D21 -2.61107 -0.00018 -0.01725 -0.00392 -0.02119 -2.63226 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.13756 0.00001 0.00030 0.00051 0.00079 -2.13677 D24 2.14009 0.00011 0.00237 0.00119 0.00356 2.14365 D25 0.53050 0.00001 -0.00022 0.00037 0.00013 0.53064 D26 -0.53252 -0.00007 -0.00092 -0.00113 -0.00205 -0.53457 D27 1.09029 -0.00012 -0.01167 -0.00417 -0.01584 1.07445 D28 -1.04727 -0.00011 -0.01138 -0.00366 -0.01505 -1.06233 D29 -3.05281 -0.00001 -0.00931 -0.00298 -0.01228 -3.06509 D30 1.62079 -0.00011 -0.01190 -0.00380 -0.01571 1.60509 D31 0.55777 -0.00019 -0.01260 -0.00530 -0.01789 0.53987 D32 2.01826 -0.00001 -0.00363 -0.00190 -0.00545 2.01281 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.06398 0.00009 0.00296 0.00124 0.00438 -2.05960 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.01826 0.00001 0.00363 0.00190 0.00545 -2.01281 D37 2.20094 0.00009 0.00658 0.00314 0.00983 2.21077 D38 -2.20094 -0.00009 -0.00658 -0.00314 -0.00983 -2.21077 D39 2.06398 -0.00009 -0.00296 -0.00124 -0.00438 2.05960 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.07855 0.00011 0.01633 0.00279 0.01914 2.09768 D44 -1.09029 0.00012 0.01167 0.00417 0.01584 -1.07445 D45 0.53252 0.00007 0.00092 0.00113 0.00205 0.53457 D46 2.61107 0.00018 0.01725 0.00392 0.02119 2.63226 D47 -0.55777 0.00019 0.01260 0.00530 0.01789 -0.53987 D48 -0.53050 -0.00001 0.00022 -0.00037 -0.00013 -0.53064 D49 1.54804 0.00011 0.01656 0.00243 0.01900 1.56704 D50 -1.62079 0.00011 0.01190 0.00380 0.01571 -1.60509 D51 -2.14009 -0.00011 -0.00237 -0.00119 -0.00356 -2.14365 D52 -0.06154 0.00001 0.01396 0.00160 0.01557 -0.04597 D53 3.05281 0.00001 0.00931 0.00298 0.01228 3.06509 D54 2.13756 -0.00001 -0.00030 -0.00051 -0.00079 2.13677 D55 -2.06708 0.00010 0.01603 0.00229 0.01835 -2.04873 D56 1.04727 0.00011 0.01138 0.00366 0.01505 1.06233 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.21560 -0.00004 -0.00080 -0.00012 -0.00092 -0.21652 D59 1.42238 -0.00007 0.00330 -0.00183 0.00152 1.42390 D60 -1.72448 0.00000 0.00232 0.00044 0.00267 -1.72181 D61 0.21948 0.00006 0.00032 0.00022 0.00051 0.21999 D62 -1.43822 0.00003 -0.00623 0.00052 -0.00571 -1.44393 D63 -1.65382 -0.00001 -0.00703 0.00040 -0.00663 -1.66045 D64 -0.01583 -0.00003 -0.00294 -0.00131 -0.00419 -0.02003 D65 3.12049 0.00003 -0.00391 0.00097 -0.00304 3.11745 D66 -1.21874 0.00010 -0.00591 0.00074 -0.00521 -1.22394 D67 1.73119 0.00003 -0.00152 -0.00090 -0.00237 1.72882 D68 1.51559 -0.00001 -0.00232 -0.00103 -0.00329 1.51230 D69 -3.12961 -0.00004 0.00177 -0.00273 -0.00085 -3.13046 D70 0.00672 0.00002 0.00080 -0.00046 0.00030 0.00701 D71 1.95067 0.00009 -0.00120 -0.00069 -0.00187 1.94881 Item Value Threshold Converged? Maximum Force 0.001045 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.055902 0.001800 NO RMS Displacement 0.011785 0.001200 NO Predicted change in Energy=-1.291144D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140877 0.992018 -2.273089 2 6 0 0.442784 0.125302 -1.444828 3 6 0 -0.249487 -1.039798 -0.785929 4 6 0 -0.249487 -1.039798 0.785929 5 6 0 0.442784 0.125302 1.444828 6 6 0 -0.140877 0.992018 2.273089 7 1 0 0.414189 1.802859 -2.737783 8 1 0 1.508009 0.236329 -1.238467 9 1 0 1.508009 0.236329 1.238467 10 1 0 -1.198057 0.924160 2.523830 11 1 0 0.414189 1.802859 2.737783 12 1 0 -1.198057 0.924160 -2.523830 13 1 0 0.223151 -1.967417 -1.137349 14 1 0 -1.285772 -1.073412 -1.141151 15 1 0 -1.285772 -1.073412 1.141151 16 1 0 0.223151 -1.967417 1.137349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333370 0.000000 3 C 2.520262 1.506932 0.000000 4 C 3.673917 2.610167 1.571858 0.000000 5 C 3.861964 2.889656 2.610167 1.506932 0.000000 6 C 4.546179 3.861964 3.673917 2.520262 1.333370 7 H 1.086969 2.118195 3.511538 4.575774 4.506579 8 H 2.088142 1.090696 2.218577 2.969086 2.889136 9 H 3.952331 2.889136 2.969086 2.218577 1.090696 10 H 4.912501 4.368155 3.963764 2.788766 2.120089 11 H 5.106310 4.506579 4.575774 3.511538 2.118195 12 H 1.088625 2.120089 2.788766 3.963764 4.368155 13 H 3.190718 2.126559 1.098799 2.186976 3.330968 14 H 2.618793 2.125333 1.095992 2.188299 3.333483 15 H 4.151364 3.333483 2.188299 1.095992 2.125333 16 H 4.530106 3.330968 2.186976 1.098799 2.126559 6 7 8 9 10 6 C 0.000000 7 H 5.106310 0.000000 8 H 3.952331 2.428664 0.000000 9 H 2.088142 4.411465 2.476934 0.000000 10 H 1.088625 5.572793 4.685166 3.073770 0.000000 11 H 1.086969 5.475566 4.411465 2.428664 1.848573 12 H 4.912501 1.848573 3.073770 4.685166 5.047660 13 H 4.530106 4.100350 2.552956 3.485952 4.877016 14 H 4.151364 3.702977 3.087088 3.896565 4.174934 15 H 2.618793 5.119466 3.896565 3.087088 2.431007 16 H 3.190718 5.410002 3.485952 2.552956 3.507618 11 12 13 14 15 11 H 0.000000 12 H 5.572793 0.000000 13 H 5.410002 3.507618 0.000000 14 H 5.119466 2.431007 1.753884 0.000000 15 H 3.702977 4.174934 2.875353 2.282302 0.000000 16 H 4.100350 4.877016 2.274698 2.875353 1.753884 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191689 -0.966310 2.273089 2 6 0 0.437404 -0.131983 1.444828 3 6 0 -0.191689 1.068408 0.785929 4 6 0 -0.191689 1.068408 -0.785929 5 6 0 0.437404 -0.131983 -1.444828 6 6 0 -0.191689 -0.966310 -2.273089 7 1 0 0.319304 -1.805623 2.737783 8 1 0 1.495185 -0.299713 1.238467 9 1 0 1.495185 -0.299713 -1.238467 10 1 0 -1.243739 -0.842117 -2.523830 11 1 0 0.319304 -1.805623 -2.737783 12 1 0 -1.243739 -0.842117 2.523830 13 1 0 0.329791 1.969475 1.137349 14 1 0 -1.224702 1.157289 1.141151 15 1 0 -1.224702 1.157289 -1.141151 16 1 0 0.329791 1.969475 -1.137349 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8530147 2.0848309 1.7169744 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 216.3797786371 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758785. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603096456 A.U. after 10 cycles Convg = 0.2478D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000112524 0.000049266 -0.000302756 2 6 -0.000082059 -0.000435959 -0.000354004 3 6 0.000038924 0.000549350 -0.000150472 4 6 0.000038924 0.000549350 0.000150472 5 6 -0.000082059 -0.000435959 0.000354004 6 6 0.000112524 0.000049266 0.000302756 7 1 0.000038298 -0.000057870 0.000029961 8 1 -0.000120791 0.000146105 0.000182472 9 1 -0.000120791 0.000146105 -0.000182472 10 1 -0.000006170 -0.000080016 -0.000408465 11 1 0.000038298 -0.000057870 -0.000029961 12 1 -0.000006170 -0.000080016 0.000408465 13 1 -0.000031357 -0.000083850 0.000092088 14 1 0.000050630 -0.000087027 -0.000009199 15 1 0.000050630 -0.000087027 0.000009199 16 1 -0.000031357 -0.000083850 -0.000092088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549350 RMS 0.000207139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000306452 RMS 0.000065197 Search for a local minimum. Step number 32 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 30 31 32 DE= -1.72D-05 DEPred=-1.29D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 2.15D-01 DXNew= 5.0454D+00 6.4384D-01 Trust test= 1.33D+00 RLast= 2.15D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00393 0.01263 0.01520 0.01822 Eigenvalues --- 0.02096 0.02701 0.03094 0.03118 0.04004 Eigenvalues --- 0.04037 0.04451 0.05042 0.05225 0.05915 Eigenvalues --- 0.06124 0.06625 0.09440 0.09824 0.10462 Eigenvalues --- 0.10939 0.11585 0.11754 0.11934 0.12574 Eigenvalues --- 0.13467 0.13779 0.15989 0.24442 0.26363 Eigenvalues --- 0.27556 0.28531 0.30141 0.30556 0.32922 Eigenvalues --- 0.33617 0.36434 0.36892 0.40351 0.40760 Eigenvalues --- 0.46356 0.52553 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-2.04585828D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58762 -0.63342 0.03053 -0.12262 0.13789 Iteration 1 RMS(Cart)= 0.00193105 RMS(Int)= 0.00031676 Iteration 2 RMS(Cart)= 0.00000380 RMS(Int)= 0.00031673 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031673 ClnCor: largest displacement from symmetrization is 1.29D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51970 -0.00013 -0.00107 0.00068 -0.00134 2.51836 R2 8.59103 0.00008 -0.00413 0.00580 0.00185 8.59288 R3 2.05407 -0.00006 0.00000 -0.00017 -0.00006 2.05402 R4 9.28328 -0.00014 -0.01325 0.00298 -0.00977 9.27351 R5 9.64953 0.00005 -0.00280 0.00757 0.00488 9.65440 R6 2.05720 -0.00004 -0.00001 -0.00019 -0.00021 2.05699 R7 2.84769 -0.00031 -0.00050 -0.00049 -0.00105 2.84664 R8 5.46066 0.00011 0.00553 0.00399 0.00814 5.46880 R9 2.06112 -0.00007 -0.00017 -0.00001 -0.00018 2.06094 R10 2.97038 0.00010 0.00007 0.00029 0.00020 2.97058 R11 2.07643 -0.00001 0.00018 -0.00003 0.00026 2.07669 R12 2.07113 -0.00005 0.00016 -0.00017 0.00002 2.07115 R13 4.13529 0.00003 0.00013 0.00004 0.00010 4.13539 R14 4.13278 0.00000 -0.00114 -0.00044 -0.00158 4.13120 R15 2.84769 -0.00031 -0.00050 -0.00049 -0.00105 2.84664 R16 4.13278 0.00000 -0.00114 -0.00044 -0.00158 4.13120 R17 4.13529 0.00003 0.00013 0.00004 0.00010 4.13539 R18 2.07113 -0.00005 0.00016 -0.00017 0.00002 2.07115 R19 2.07643 -0.00001 0.00018 -0.00003 0.00026 2.07669 R20 2.51970 -0.00013 -0.00107 0.00068 -0.00134 2.51836 R21 2.06112 -0.00007 -0.00017 -0.00001 -0.00018 2.06094 R22 9.64953 0.00005 -0.00280 0.00757 0.00488 9.65440 R23 2.05720 -0.00004 -0.00001 -0.00019 -0.00021 2.05699 R24 2.05407 -0.00006 0.00000 -0.00017 -0.00006 2.05402 R25 9.28328 -0.00014 -0.01325 0.00298 -0.00977 9.27351 A1 0.90055 -0.00004 0.00108 -0.00024 0.00117 0.90172 A2 2.12577 -0.00001 -0.00015 0.00029 0.00009 2.12587 A3 1.02237 -0.00005 0.00156 -0.00018 0.00175 1.02412 A4 0.98371 -0.00004 0.00112 -0.00045 0.00086 0.98457 A5 2.12662 -0.00016 -0.00123 -0.00057 -0.00229 2.12433 A6 2.13845 0.00002 0.00077 0.00118 0.00198 2.14043 A7 1.81889 0.00000 0.00048 0.00148 0.00215 1.82105 A8 2.03078 0.00017 0.00137 0.00029 0.00220 2.03299 A9 0.36915 0.00001 0.00069 -0.00026 0.00017 0.36931 A10 1.58586 -0.00012 -0.00551 -0.00139 -0.00672 1.57914 A11 1.91929 -0.00009 -0.00470 -0.00154 -0.00639 1.91290 A12 2.18106 0.00003 -0.00107 -0.00001 -0.00094 2.18013 A13 2.24104 0.00004 -0.00108 0.00024 -0.00117 2.23987 A14 2.07016 -0.00001 0.00007 0.00005 -0.00035 2.06981 A15 1.11826 -0.00005 -0.00115 -0.00081 -0.00173 1.11653 A16 2.03157 -0.00002 0.00091 -0.00001 0.00135 2.03292 A17 1.38045 -0.00003 0.00225 -0.00042 0.00166 1.38211 A18 2.02333 0.00005 0.00115 0.00081 0.00173 2.02506 A19 1.89153 0.00002 0.00103 -0.00048 0.00071 1.89225 A20 1.89269 0.00003 0.00018 0.00006 0.00030 1.89299 A21 2.23252 0.00007 0.00148 0.00096 0.00222 2.23474 A22 2.23088 0.00006 0.00173 0.00053 0.00212 2.23300 A23 1.85163 -0.00003 -0.00166 0.00011 -0.00160 1.85003 A24 2.06278 -0.00009 -0.00196 -0.00050 -0.00243 2.06035 A25 1.40019 -0.00006 -0.00131 -0.00061 -0.00190 1.39829 A26 1.40726 -0.00001 -0.00006 -0.00003 -0.00007 1.40719 A27 2.06731 -0.00005 -0.00109 -0.00011 -0.00117 2.06614 A28 0.82492 -0.00002 -0.00037 0.00004 -0.00031 0.82461 A29 2.02333 0.00005 0.00115 0.00081 0.00173 2.02506 A30 2.23088 0.00006 0.00173 0.00053 0.00212 2.23300 A31 2.23252 0.00007 0.00148 0.00096 0.00222 2.23474 A32 1.89269 0.00003 0.00018 0.00006 0.00030 1.89299 A33 1.89153 0.00002 0.00103 -0.00048 0.00071 1.89225 A34 0.82492 -0.00002 -0.00037 0.00004 -0.00031 0.82461 A35 2.06731 -0.00005 -0.00109 -0.00011 -0.00117 2.06614 A36 1.40019 -0.00006 -0.00131 -0.00061 -0.00190 1.39829 A37 1.40726 -0.00001 -0.00006 -0.00003 -0.00007 1.40719 A38 2.06278 -0.00009 -0.00196 -0.00050 -0.00243 2.06035 A39 1.85163 -0.00003 -0.00166 0.00011 -0.00160 1.85003 A40 1.11826 -0.00005 -0.00115 -0.00081 -0.00173 1.11653 A41 2.24104 0.00004 -0.00108 0.00024 -0.00117 2.23987 A42 1.38045 -0.00003 0.00225 -0.00042 0.00166 1.38211 A43 2.18106 0.00003 -0.00107 -0.00001 -0.00094 2.18013 A44 2.03157 -0.00002 0.00091 -0.00001 0.00135 2.03292 A45 2.07016 -0.00001 0.00007 0.00005 -0.00035 2.06981 A46 0.90055 -0.00004 0.00108 -0.00024 0.00117 0.90172 A47 0.98371 -0.00004 0.00112 -0.00045 0.00086 0.98457 A48 2.12662 -0.00016 -0.00123 -0.00057 -0.00229 2.12433 A49 2.12577 -0.00001 -0.00015 0.00029 0.00009 2.12587 A50 1.02237 -0.00005 0.00156 -0.00018 0.00175 1.02412 A51 1.91929 -0.00009 -0.00470 -0.00154 -0.00639 1.91290 A52 1.81889 0.00000 0.00048 0.00148 0.00215 1.82105 A53 0.36915 0.00001 0.00069 -0.00026 0.00017 0.36931 A54 2.03078 0.00017 0.00137 0.00029 0.00220 2.03299 A55 1.58586 -0.00012 -0.00551 -0.00139 -0.00672 1.57914 A56 2.13845 0.00002 0.00077 0.00118 0.00198 2.14043 D1 1.44393 -0.00003 -0.00276 -0.00099 -0.00381 1.44012 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.72882 0.00002 -0.00182 0.00039 -0.00130 -1.73011 D4 -3.11745 -0.00005 -0.00084 0.00033 -0.00071 -3.11816 D5 1.72181 -0.00001 0.00192 0.00132 0.00310 1.72490 D6 -0.00701 0.00001 0.00010 0.00172 0.00180 -0.00521 D7 1.22394 -0.00006 -0.00355 -0.00095 -0.00389 1.22005 D8 -0.21999 -0.00003 -0.00079 0.00005 -0.00008 -0.22007 D9 -1.94881 0.00000 -0.00261 0.00044 -0.00138 -1.95018 D10 1.66045 -0.00003 -0.00233 -0.00120 -0.00417 1.65628 D11 0.21652 0.00000 0.00043 -0.00021 -0.00036 0.21616 D12 -1.51230 0.00002 -0.00139 0.00019 -0.00166 -1.51396 D13 0.02003 0.00002 0.00156 0.00075 0.00241 0.02244 D14 -1.42390 0.00005 0.00432 0.00174 0.00623 -1.41768 D15 3.13046 0.00007 0.00250 0.00214 0.00493 3.13539 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09768 -0.00001 0.00181 0.00012 0.00220 -2.09548 D18 2.04873 0.00001 0.00144 0.00056 0.00224 2.05096 D19 0.04597 0.00002 0.00274 0.00065 0.00359 0.04956 D20 -1.56704 -0.00001 0.00212 0.00030 0.00263 -1.56442 D21 -2.63226 -0.00004 0.00115 -0.00043 0.00105 -2.63121 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.13677 0.00002 -0.00037 0.00043 0.00003 -2.13674 D24 2.14365 0.00004 0.00093 0.00053 0.00139 2.14504 D25 0.53064 0.00000 0.00031 0.00017 0.00042 0.53106 D26 -0.53457 -0.00003 -0.00066 -0.00055 -0.00115 -0.53573 D27 1.07445 -0.00006 0.00092 -0.00124 -0.00024 1.07421 D28 -1.06233 -0.00004 0.00055 -0.00080 -0.00020 -1.06253 D29 -3.06509 -0.00003 0.00185 -0.00071 0.00115 -3.06394 D30 1.60509 -0.00007 0.00123 -0.00106 0.00019 1.60527 D31 0.53987 -0.00009 0.00026 -0.00179 -0.00139 0.53848 D32 2.01281 0.00000 -0.00121 -0.00057 -0.00213 2.01068 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.05960 0.00003 -0.00015 0.00021 -0.00063 -2.06023 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.01281 0.00000 0.00121 0.00057 0.00213 -2.01068 D37 2.21077 0.00003 0.00106 0.00078 0.00150 2.21227 D38 -2.21077 -0.00003 -0.00106 -0.00078 -0.00150 -2.21227 D39 2.05960 -0.00003 0.00015 -0.00021 0.00063 2.06023 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.09768 0.00001 -0.00181 -0.00012 -0.00220 2.09548 D44 -1.07445 0.00006 -0.00092 0.00124 0.00024 -1.07421 D45 0.53457 0.00003 0.00066 0.00055 0.00115 0.53573 D46 2.63226 0.00004 -0.00115 0.00043 -0.00105 2.63121 D47 -0.53987 0.00009 -0.00026 0.00179 0.00139 -0.53848 D48 -0.53064 0.00000 -0.00031 -0.00017 -0.00042 -0.53106 D49 1.56704 0.00001 -0.00212 -0.00030 -0.00263 1.56442 D50 -1.60509 0.00007 -0.00123 0.00106 -0.00019 -1.60527 D51 -2.14365 -0.00004 -0.00093 -0.00053 -0.00139 -2.14504 D52 -0.04597 -0.00002 -0.00274 -0.00065 -0.00359 -0.04956 D53 3.06509 0.00003 -0.00185 0.00071 -0.00115 3.06394 D54 2.13677 -0.00002 0.00037 -0.00043 -0.00003 2.13674 D55 -2.04873 -0.00001 -0.00144 -0.00056 -0.00224 -2.05096 D56 1.06233 0.00004 -0.00055 0.00080 0.00020 1.06253 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.21652 0.00000 -0.00043 0.00021 0.00036 -0.21616 D59 1.42390 -0.00005 -0.00432 -0.00174 -0.00623 1.41768 D60 -1.72181 0.00001 -0.00192 -0.00132 -0.00310 -1.72490 D61 0.21999 0.00003 0.00079 -0.00005 0.00008 0.22007 D62 -1.44393 0.00003 0.00276 0.00099 0.00381 -1.44012 D63 -1.66045 0.00003 0.00233 0.00120 0.00417 -1.65628 D64 -0.02003 -0.00002 -0.00156 -0.00075 -0.00241 -0.02244 D65 3.11745 0.00005 0.00084 -0.00033 0.00071 3.11816 D66 -1.22394 0.00006 0.00355 0.00095 0.00389 -1.22005 D67 1.72882 -0.00002 0.00182 -0.00039 0.00130 1.73011 D68 1.51230 -0.00002 0.00139 -0.00019 0.00166 1.51396 D69 -3.13046 -0.00007 -0.00250 -0.00214 -0.00493 -3.13539 D70 0.00701 -0.00001 -0.00010 -0.00172 -0.00180 0.00521 D71 1.94881 0.00000 0.00261 -0.00044 0.00138 1.95018 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.011527 0.001800 NO RMS Displacement 0.001931 0.001200 NO Predicted change in Energy=-2.482231D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141022 0.991250 -2.273579 2 6 0 0.443816 0.124830 -1.446982 3 6 0 -0.248821 -1.038140 -0.785982 4 6 0 -0.248821 -1.038140 0.785982 5 6 0 0.443816 0.124830 1.446982 6 6 0 -0.141022 0.991250 2.273579 7 1 0 0.413373 1.801461 -2.740100 8 1 0 1.509239 0.236376 -1.242420 9 1 0 1.509239 0.236376 1.242420 10 1 0 -1.199659 0.923893 2.517731 11 1 0 0.413373 1.801461 2.740100 12 1 0 -1.199659 0.923893 -2.517731 13 1 0 0.222137 -1.967301 -1.136011 14 1 0 -1.285122 -1.072328 -1.141140 15 1 0 -1.285122 -1.072328 1.141140 16 1 0 0.222137 -1.967301 1.136011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332660 0.000000 3 C 2.518529 1.506375 0.000000 4 C 3.673004 2.611202 1.571964 0.000000 5 C 3.864621 2.893965 2.611202 1.506375 0.000000 6 C 4.547158 3.864621 3.673004 2.518529 1.332660 7 H 1.086939 2.117587 3.510044 4.575487 4.510396 8 H 2.087219 1.090602 2.218896 2.971461 2.894901 9 H 3.956696 2.894901 2.971461 2.218896 1.090602 10 H 4.907331 4.365600 3.958305 2.784352 2.118022 11 H 5.108891 4.510396 4.575487 3.510044 2.117587 12 H 1.088512 2.118022 2.784352 3.958305 4.365600 13 H 3.190450 2.126700 1.098937 2.186138 3.331367 14 H 2.617200 2.125077 1.096004 2.188353 3.334785 15 H 4.150618 3.334785 2.188353 1.096004 2.125077 16 H 4.528820 3.331367 2.186138 1.098937 2.126700 6 7 8 9 10 6 C 0.000000 7 H 5.108891 0.000000 8 H 3.956696 2.427644 0.000000 9 H 2.087219 4.417112 2.484840 0.000000 10 H 1.088512 5.569271 4.685034 3.072006 0.000000 11 H 1.086939 5.480199 4.417112 2.427644 1.849715 12 H 4.907331 1.849715 3.072006 4.685034 5.035461 13 H 4.528820 4.100395 2.554241 3.488518 4.871379 14 H 4.150618 3.701381 3.087299 3.899041 4.168877 15 H 2.617200 5.119333 3.899041 3.087299 2.426356 16 H 3.190450 5.409655 3.488518 2.554241 3.505660 11 12 13 14 15 11 H 0.000000 12 H 5.569271 0.000000 13 H 5.409655 3.505660 0.000000 14 H 5.119333 2.426356 1.752949 0.000000 15 H 3.701381 4.168877 2.873712 2.282281 0.000000 16 H 4.100395 4.871379 2.272022 2.873712 1.752949 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191802 -0.965490 2.273579 2 6 0 0.438172 -0.131311 1.446982 3 6 0 -0.191802 1.066761 0.785982 4 6 0 -0.191802 1.066761 -0.785982 5 6 0 0.438172 -0.131311 -1.446982 6 6 0 -0.191802 -0.965490 -2.273579 7 1 0 0.318836 -1.803968 2.740100 8 1 0 1.496177 -0.299216 1.242420 9 1 0 1.496177 -0.299216 -1.242420 10 1 0 -1.245375 -0.842073 -2.517731 11 1 0 0.318836 -1.803968 -2.740100 12 1 0 -1.245375 -0.842073 2.517731 13 1 0 0.327780 1.969632 1.136011 14 1 0 -1.224830 1.155871 1.141140 15 1 0 -1.224830 1.155871 -1.141140 16 1 0 0.327780 1.969632 -1.136011 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8608287 2.0830062 1.7167600 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 216.4014481821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758785. SCF Done: E(RB3LYP) = -234.603103899 A.U. after 8 cycles Convg = 0.8049D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000257217 0.000511637 -0.000543246 2 6 0.000328705 -0.000606682 0.000223945 3 6 -0.000023480 0.000037229 -0.000041851 4 6 -0.000023480 0.000037229 0.000041851 5 6 0.000328705 -0.000606682 -0.000223945 6 6 -0.000257217 0.000511637 0.000543246 7 1 -0.000074243 -0.000025531 -0.000028036 8 1 -0.000010115 -0.000033265 0.000185747 9 1 -0.000010115 -0.000033265 -0.000185747 10 1 -0.000023790 0.000038194 -0.000102990 11 1 -0.000074243 -0.000025531 0.000028036 12 1 -0.000023790 0.000038194 0.000102990 13 1 0.000041465 0.000036275 0.000050027 14 1 0.000018673 0.000042142 0.000024986 15 1 0.000018673 0.000042142 -0.000024986 16 1 0.000041465 0.000036275 -0.000050027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606682 RMS 0.000225146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000570646 RMS 0.000082020 Search for a local minimum. Step number 33 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 30 31 32 33 DE= -7.44D-06 DEPred=-2.48D-06 R= 3.00D+00 SS= 1.41D+00 RLast= 3.12D-02 DXNew= 5.0454D+00 9.3592D-02 Trust test= 3.00D+00 RLast= 3.12D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00367 0.01198 0.01500 0.01536 Eigenvalues --- 0.01822 0.02701 0.02766 0.03115 0.03992 Eigenvalues --- 0.04031 0.04454 0.05047 0.05059 0.05835 Eigenvalues --- 0.06135 0.06629 0.09493 0.09825 0.10400 Eigenvalues --- 0.10459 0.11441 0.11743 0.12009 0.13001 Eigenvalues --- 0.13475 0.13769 0.15975 0.24451 0.26364 Eigenvalues --- 0.27560 0.28527 0.30056 0.30548 0.32978 Eigenvalues --- 0.33664 0.36434 0.36875 0.39830 0.40355 Eigenvalues --- 0.46353 0.65371 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.45347904D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.05543 -2.05114 1.38699 -0.30492 -0.08637 Iteration 1 RMS(Cart)= 0.00194497 RMS(Int)= 0.00021323 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00021323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021323 ClnCor: largest displacement from symmetrization is 1.90D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51836 0.00057 0.00072 0.00026 0.00165 2.52001 R2 8.59288 0.00016 0.01214 0.00274 0.01471 8.60759 R3 2.05402 -0.00009 -0.00010 -0.00008 -0.00024 2.05378 R4 9.27351 0.00002 0.01318 0.00191 0.01478 9.28829 R5 9.65440 0.00008 0.01331 0.00358 0.01680 9.67121 R6 2.05699 -0.00001 0.00011 -0.00012 -0.00002 2.05697 R7 2.84664 -0.00011 -0.00086 0.00037 -0.00041 2.84622 R8 5.46880 -0.00028 0.00132 0.00123 0.00343 5.47223 R9 2.06094 0.00002 0.00020 -0.00017 0.00003 2.06097 R10 2.97058 -0.00001 0.00021 -0.00051 -0.00017 2.97041 R11 2.07669 0.00000 0.00009 -0.00005 -0.00004 2.07664 R12 2.07115 -0.00002 -0.00008 0.00002 -0.00009 2.07106 R13 4.13539 -0.00002 -0.00041 0.00051 0.00016 4.13555 R14 4.13120 -0.00001 0.00009 -0.00101 -0.00090 4.13030 R15 2.84664 -0.00011 -0.00086 0.00037 -0.00041 2.84622 R16 4.13120 -0.00001 0.00009 -0.00101 -0.00090 4.13030 R17 4.13539 -0.00002 -0.00041 0.00051 0.00016 4.13555 R18 2.07115 -0.00002 -0.00008 0.00002 -0.00009 2.07106 R19 2.07669 0.00000 0.00009 -0.00005 -0.00004 2.07664 R20 2.51836 0.00057 0.00072 0.00026 0.00165 2.52001 R21 2.06094 0.00002 0.00020 -0.00017 0.00003 2.06097 R22 9.65440 0.00008 0.01331 0.00358 0.01680 9.67121 R23 2.05699 -0.00001 0.00011 -0.00012 -0.00002 2.05697 R24 2.05402 -0.00009 -0.00010 -0.00008 -0.00024 2.05378 R25 9.27351 0.00002 0.01318 0.00191 0.01478 9.28829 A1 0.90172 0.00007 -0.00178 -0.00030 -0.00234 0.89938 A2 2.12587 0.00005 0.00039 0.00014 0.00056 2.12643 A3 1.02412 0.00007 -0.00191 -0.00037 -0.00253 1.02159 A4 0.98457 0.00008 -0.00208 -0.00040 -0.00265 0.98192 A5 2.12433 -0.00004 -0.00016 -0.00051 -0.00035 2.12398 A6 2.14043 -0.00003 0.00081 0.00064 0.00146 2.14189 A7 1.82105 -0.00001 0.00142 0.00070 0.00202 1.82307 A8 2.03299 -0.00001 -0.00023 0.00038 -0.00021 2.03277 A9 0.36931 -0.00001 -0.00077 -0.00010 -0.00069 0.36862 A10 1.57914 -0.00007 0.00104 -0.00035 0.00059 1.57973 A11 1.91290 -0.00009 0.00034 -0.00037 0.00008 1.91298 A12 2.18013 -0.00004 -0.00058 0.00024 -0.00033 2.17980 A13 2.23987 -0.00007 0.00178 0.00030 0.00234 2.24221 A14 2.06981 0.00009 0.00011 0.00060 0.00095 2.07077 A15 1.11653 0.00003 -0.00036 -0.00028 -0.00077 1.11576 A16 2.03292 -0.00006 0.00057 -0.00083 -0.00061 2.03231 A17 1.38211 -0.00006 -0.00165 -0.00081 -0.00234 1.37977 A18 2.02506 -0.00003 0.00036 0.00028 0.00077 2.02584 A19 1.89225 0.00001 0.00010 -0.00049 -0.00048 1.89176 A20 1.89299 0.00000 -0.00002 -0.00017 -0.00022 1.89277 A21 2.23474 -0.00004 0.00030 0.00042 0.00086 2.23559 A22 2.23300 -0.00004 0.00046 -0.00005 0.00049 2.23350 A23 1.85003 0.00003 0.00003 0.00006 0.00012 1.85016 A24 2.06035 0.00002 -0.00018 -0.00026 -0.00046 2.05989 A25 1.39829 0.00000 -0.00014 -0.00056 -0.00071 1.39758 A26 1.40719 0.00000 -0.00048 0.00086 0.00036 1.40755 A27 2.06614 0.00002 -0.00043 0.00073 0.00028 2.06642 A28 0.82461 0.00001 0.00005 0.00007 0.00009 0.82470 A29 2.02506 -0.00003 0.00036 0.00028 0.00077 2.02584 A30 2.23300 -0.00004 0.00046 -0.00005 0.00049 2.23350 A31 2.23474 -0.00004 0.00030 0.00042 0.00086 2.23559 A32 1.89299 0.00000 -0.00002 -0.00017 -0.00022 1.89277 A33 1.89225 0.00001 0.00010 -0.00049 -0.00048 1.89176 A34 0.82461 0.00001 0.00005 0.00007 0.00009 0.82470 A35 2.06614 0.00002 -0.00043 0.00073 0.00028 2.06642 A36 1.39829 0.00000 -0.00014 -0.00056 -0.00071 1.39758 A37 1.40719 0.00000 -0.00048 0.00086 0.00036 1.40755 A38 2.06035 0.00002 -0.00018 -0.00026 -0.00046 2.05989 A39 1.85003 0.00003 0.00003 0.00006 0.00012 1.85016 A40 1.11653 0.00003 -0.00036 -0.00028 -0.00077 1.11576 A41 2.23987 -0.00007 0.00178 0.00030 0.00234 2.24221 A42 1.38211 -0.00006 -0.00165 -0.00081 -0.00234 1.37977 A43 2.18013 -0.00004 -0.00058 0.00024 -0.00033 2.17980 A44 2.03292 -0.00006 0.00057 -0.00083 -0.00061 2.03231 A45 2.06981 0.00009 0.00011 0.00060 0.00095 2.07077 A46 0.90172 0.00007 -0.00178 -0.00030 -0.00234 0.89938 A47 0.98457 0.00008 -0.00208 -0.00040 -0.00265 0.98192 A48 2.12433 -0.00004 -0.00016 -0.00051 -0.00035 2.12398 A49 2.12587 0.00005 0.00039 0.00014 0.00056 2.12643 A50 1.02412 0.00007 -0.00191 -0.00037 -0.00253 1.02159 A51 1.91290 -0.00009 0.00034 -0.00037 0.00008 1.91298 A52 1.82105 -0.00001 0.00142 0.00070 0.00202 1.82307 A53 0.36931 -0.00001 -0.00077 -0.00010 -0.00069 0.36862 A54 2.03299 -0.00001 -0.00023 0.00038 -0.00021 2.03277 A55 1.57914 -0.00007 0.00104 -0.00035 0.00059 1.57973 A56 2.14043 -0.00003 0.00081 0.00064 0.00146 2.14189 D1 1.44012 -0.00002 0.00014 -0.00005 0.00008 1.44020 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.73011 0.00005 0.00063 0.00042 0.00094 -1.72917 D4 -3.11816 -0.00004 0.00000 0.00049 0.00059 -3.11757 D5 1.72490 -0.00002 -0.00014 0.00054 0.00051 1.72541 D6 -0.00521 0.00003 0.00049 0.00096 0.00145 -0.00376 D7 1.22005 -0.00001 0.00064 -0.00010 0.00008 1.22013 D8 -0.22007 0.00001 0.00051 -0.00005 0.00000 -0.22007 D9 -1.95018 0.00005 0.00113 0.00037 0.00094 -1.94924 D10 1.65628 -0.00005 -0.00032 -0.00011 -0.00003 1.65625 D11 0.21616 -0.00003 -0.00046 -0.00007 -0.00011 0.21605 D12 -1.51396 0.00002 0.00017 0.00036 0.00083 -1.51313 D13 0.02244 0.00000 0.00097 0.00029 0.00118 0.02362 D14 -1.41768 0.00002 0.00083 0.00033 0.00110 -1.41658 D15 3.13539 0.00007 0.00146 0.00076 0.00204 3.13743 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09548 0.00006 -0.00217 -0.00018 -0.00252 -2.09800 D18 2.05096 0.00008 -0.00236 0.00049 -0.00202 2.04895 D19 0.04956 0.00004 -0.00243 0.00077 -0.00180 0.04776 D20 -1.56442 0.00005 -0.00189 -0.00038 -0.00241 -1.56683 D21 -2.63121 0.00007 -0.00230 -0.00064 -0.00316 -2.63437 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.13674 0.00002 -0.00020 0.00068 0.00051 -2.13623 D24 2.14504 -0.00002 -0.00026 0.00095 0.00073 2.14577 D25 0.53106 -0.00001 0.00028 -0.00020 0.00011 0.53118 D26 -0.53573 0.00001 -0.00013 -0.00046 -0.00063 -0.53636 D27 1.07421 -0.00001 -0.00266 -0.00066 -0.00339 1.07082 D28 -1.06253 0.00001 -0.00286 0.00001 -0.00288 -1.06542 D29 -3.06394 -0.00003 -0.00292 0.00028 -0.00266 -3.06660 D30 1.60527 -0.00002 -0.00238 -0.00086 -0.00328 1.60199 D31 0.53848 0.00000 -0.00279 -0.00112 -0.00402 0.53446 D32 2.01068 -0.00001 -0.00163 0.00008 -0.00131 2.00937 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.06023 -0.00006 -0.00009 -0.00020 0.00015 -2.06008 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.01068 0.00001 0.00163 -0.00008 0.00131 -2.00937 D37 2.21227 -0.00005 0.00154 -0.00028 0.00146 2.21374 D38 -2.21227 0.00005 -0.00154 0.00028 -0.00146 -2.21374 D39 2.06023 0.00006 0.00009 0.00020 -0.00015 2.06008 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.09548 -0.00006 0.00217 0.00018 0.00252 2.09800 D44 -1.07421 0.00001 0.00266 0.00066 0.00339 -1.07082 D45 0.53573 -0.00001 0.00013 0.00046 0.00063 0.53636 D46 2.63121 -0.00007 0.00230 0.00064 0.00316 2.63437 D47 -0.53848 0.00000 0.00279 0.00112 0.00402 -0.53446 D48 -0.53106 0.00001 -0.00028 0.00020 -0.00011 -0.53118 D49 1.56442 -0.00005 0.00189 0.00038 0.00241 1.56683 D50 -1.60527 0.00002 0.00238 0.00086 0.00328 -1.60199 D51 -2.14504 0.00002 0.00026 -0.00095 -0.00073 -2.14577 D52 -0.04956 -0.00004 0.00243 -0.00077 0.00180 -0.04776 D53 3.06394 0.00003 0.00292 -0.00028 0.00266 3.06660 D54 2.13674 -0.00002 0.00020 -0.00068 -0.00051 2.13623 D55 -2.05096 -0.00008 0.00236 -0.00049 0.00202 -2.04895 D56 1.06253 -0.00001 0.00286 -0.00001 0.00288 1.06542 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.21616 0.00003 0.00046 0.00007 0.00011 -0.21605 D59 1.41768 -0.00002 -0.00083 -0.00033 -0.00110 1.41658 D60 -1.72490 0.00002 0.00014 -0.00054 -0.00051 -1.72541 D61 0.22007 -0.00001 -0.00051 0.00005 0.00000 0.22007 D62 -1.44012 0.00002 -0.00014 0.00005 -0.00008 -1.44020 D63 -1.65628 0.00005 0.00032 0.00011 0.00003 -1.65625 D64 -0.02244 0.00000 -0.00097 -0.00029 -0.00118 -0.02362 D65 3.11816 0.00004 0.00000 -0.00049 -0.00059 3.11757 D66 -1.22005 0.00001 -0.00064 0.00010 -0.00008 -1.22013 D67 1.73011 -0.00005 -0.00063 -0.00042 -0.00094 1.72917 D68 1.51396 -0.00002 -0.00017 -0.00036 -0.00083 1.51313 D69 -3.13539 -0.00007 -0.00146 -0.00076 -0.00204 -3.13743 D70 0.00521 -0.00003 -0.00049 -0.00096 -0.00145 0.00376 D71 1.95018 -0.00005 -0.00113 -0.00037 -0.00094 1.94924 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.010069 0.001800 NO RMS Displacement 0.001945 0.001200 NO Predicted change in Energy=-5.181741D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140687 0.990065 -2.277471 2 6 0 0.444013 0.125063 -1.447890 3 6 0 -0.249032 -1.036838 -0.785938 4 6 0 -0.249032 -1.036838 0.785938 5 6 0 0.444013 0.125063 1.447890 6 6 0 -0.140687 0.990065 2.277471 7 1 0 0.413323 1.799541 -2.745428 8 1 0 1.508884 0.237413 -1.240821 9 1 0 1.508884 0.237413 1.240821 10 1 0 -1.199202 0.921846 2.521862 11 1 0 0.413323 1.799541 2.745428 12 1 0 -1.199202 0.921846 -2.521862 13 1 0 0.221840 -1.966218 -1.135428 14 1 0 -1.285199 -1.070831 -1.141356 15 1 0 -1.285199 -1.070831 1.141356 16 1 0 0.221840 -1.966218 1.135428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333531 0.000000 3 C 2.518878 1.506156 0.000000 4 C 3.674853 2.611573 1.571875 0.000000 5 C 3.868903 2.895780 2.611573 1.506156 0.000000 6 C 4.554941 3.868903 3.674853 2.518878 1.333531 7 H 1.086813 2.118589 3.510464 4.577587 4.515388 8 H 2.088591 1.090620 2.218311 2.970140 2.894087 9 H 3.958023 2.894087 2.970140 2.218311 1.090620 10 H 4.915151 4.369662 3.959900 2.784368 2.118593 11 H 5.117782 4.515388 4.577587 3.510464 2.118589 12 H 1.088501 2.118593 2.784368 3.959900 4.369662 13 H 3.189874 2.126135 1.098913 2.185661 3.331118 14 H 2.616860 2.124688 1.095956 2.188437 3.335345 15 H 4.152779 3.335345 2.188437 1.095956 2.124688 16 H 4.529781 3.331118 2.185661 1.098913 2.126135 6 7 8 9 10 6 C 0.000000 7 H 5.117782 0.000000 8 H 3.958023 2.429885 0.000000 9 H 2.088591 4.419352 2.481641 0.000000 10 H 1.088501 5.578076 4.686146 3.072987 0.000000 11 H 1.086813 5.490856 4.419352 2.429885 1.849477 12 H 4.915151 1.849477 3.072987 4.686146 5.043725 13 H 4.529781 4.099963 2.554130 3.486980 4.871966 14 H 4.152779 3.700953 3.086793 3.897841 4.171010 15 H 2.616860 5.121630 3.897841 3.086793 2.425687 16 H 3.189874 5.410974 3.486980 2.554130 3.504636 11 12 13 14 15 11 H 0.000000 12 H 5.578076 0.000000 13 H 5.410974 3.504636 0.000000 14 H 5.121630 2.425687 1.752974 0.000000 15 H 3.700953 4.171010 2.873435 2.282711 0.000000 16 H 4.099963 4.871966 2.270856 2.873435 1.752974 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191791 -0.964181 2.277471 2 6 0 0.438246 -0.131622 1.447890 3 6 0 -0.191791 1.065616 0.785938 4 6 0 -0.191791 1.065616 -0.785938 5 6 0 0.438246 -0.131622 -1.447890 6 6 0 -0.191791 -0.964181 -2.277471 7 1 0 0.318221 -1.802074 2.745428 8 1 0 1.495603 -0.300651 1.240821 9 1 0 1.495603 -0.300651 -1.240821 10 1 0 -1.245156 -0.839559 -2.521862 11 1 0 0.318221 -1.802074 -2.745428 12 1 0 -1.245156 -0.839559 2.521862 13 1 0 0.328017 1.968537 1.135428 14 1 0 -1.224667 1.154868 1.141356 15 1 0 -1.224667 1.154868 -1.141356 16 1 0 0.328017 1.968537 -1.135428 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8714302 2.0781114 1.7142666 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 216.3461234888 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758785. SCF Done: E(RB3LYP) = -234.603105864 A.U. after 8 cycles Convg = 0.5252D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000145713 -0.000158930 0.000134574 2 6 -0.000072420 0.000136325 -0.000264157 3 6 -0.000064692 -0.000012233 -0.000056599 4 6 -0.000064692 -0.000012233 0.000056599 5 6 -0.000072420 0.000136325 0.000264157 6 6 0.000145713 -0.000158930 -0.000134574 7 1 0.000015718 0.000021669 -0.000012918 8 1 -0.000013769 0.000024203 0.000034146 9 1 -0.000013769 0.000024203 -0.000034146 10 1 -0.000011981 -0.000016816 -0.000072943 11 1 0.000015718 0.000021669 0.000012918 12 1 -0.000011981 -0.000016816 0.000072943 13 1 0.000020355 -0.000000161 0.000022423 14 1 -0.000018923 0.000005944 0.000041440 15 1 -0.000018923 0.000005944 -0.000041440 16 1 0.000020355 -0.000000161 -0.000022423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264157 RMS 0.000085962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000201691 RMS 0.000029757 Search for a local minimum. Step number 34 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 31 32 33 34 DE= -1.96D-06 DEPred=-5.18D-07 R= 3.79D+00 SS= 1.41D+00 RLast= 3.90D-02 DXNew= 5.0454D+00 1.1704D-01 Trust test= 3.79D+00 RLast= 3.90D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00348 0.01120 0.01421 0.01525 Eigenvalues --- 0.01819 0.02701 0.02728 0.03114 0.03987 Eigenvalues --- 0.04027 0.04449 0.04950 0.05041 0.05813 Eigenvalues --- 0.06133 0.06628 0.09257 0.09836 0.10128 Eigenvalues --- 0.10441 0.11360 0.11742 0.11974 0.12544 Eigenvalues --- 0.13464 0.13764 0.15971 0.24428 0.26344 Eigenvalues --- 0.27566 0.28525 0.30119 0.30538 0.32866 Eigenvalues --- 0.33666 0.36434 0.36894 0.40370 0.41060 Eigenvalues --- 0.46368 0.51860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.54443324D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92901 0.38454 -0.46009 0.15311 -0.00657 Iteration 1 RMS(Cart)= 0.00193919 RMS(Int)= 0.00000483 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000441 ClnCor: largest displacement from symmetrization is 4.39D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52001 -0.00020 -0.00028 -0.00009 -0.00038 2.51963 R2 8.60759 -0.00004 -0.01094 0.00017 -0.01076 8.59683 R3 2.05378 0.00003 -0.00002 0.00006 0.00004 2.05382 R4 9.28829 -0.00005 -0.01642 0.00003 -0.01640 9.27189 R5 9.67121 0.00000 -0.01089 0.00013 -0.01076 9.66044 R6 2.05697 0.00002 -0.00006 0.00006 0.00001 2.05698 R7 2.84622 0.00005 -0.00027 0.00021 -0.00007 2.84616 R8 5.47223 0.00013 0.00044 0.00039 0.00082 5.47305 R9 2.06097 0.00000 -0.00001 0.00003 0.00002 2.06099 R10 2.97041 0.00003 0.00017 0.00019 0.00036 2.97077 R11 2.07664 -0.00001 0.00002 -0.00003 -0.00001 2.07664 R12 2.07106 0.00000 -0.00001 0.00000 -0.00001 2.07105 R13 4.13555 0.00000 -0.00016 0.00001 -0.00015 4.13539 R14 4.13030 0.00001 -0.00003 0.00001 -0.00002 4.13028 R15 2.84622 0.00005 -0.00027 0.00021 -0.00007 2.84616 R16 4.13030 0.00001 -0.00003 0.00001 -0.00002 4.13028 R17 4.13555 0.00000 -0.00016 0.00001 -0.00015 4.13539 R18 2.07106 0.00000 -0.00001 0.00000 -0.00001 2.07105 R19 2.07664 -0.00001 0.00002 -0.00003 -0.00001 2.07664 R20 2.52001 -0.00020 -0.00028 -0.00009 -0.00038 2.51963 R21 2.06097 0.00000 -0.00001 0.00003 0.00002 2.06099 R22 9.67121 0.00000 -0.01089 0.00013 -0.01076 9.66044 R23 2.05697 0.00002 -0.00006 0.00006 0.00001 2.05698 R24 2.05378 0.00003 -0.00002 0.00006 0.00004 2.05382 R25 9.28829 -0.00005 -0.01642 0.00003 -0.01640 9.27189 A1 0.89938 -0.00002 0.00278 0.00003 0.00281 0.90220 A2 2.12643 0.00002 0.00006 0.00019 0.00024 2.12667 A3 1.02159 -0.00002 0.00325 0.00002 0.00327 1.02486 A4 0.98192 -0.00002 0.00294 0.00008 0.00302 0.98494 A5 2.12398 -0.00003 -0.00051 -0.00012 -0.00063 2.12336 A6 2.14189 0.00002 -0.00014 -0.00007 -0.00022 2.14167 A7 1.82307 0.00001 -0.00032 -0.00005 -0.00037 1.82270 A8 2.03277 0.00001 0.00045 -0.00007 0.00038 2.03316 A9 0.36862 0.00001 0.00053 0.00000 0.00052 0.36914 A10 1.57973 -0.00001 -0.00363 -0.00010 -0.00372 1.57601 A11 1.91298 -0.00001 -0.00320 -0.00011 -0.00332 1.90966 A12 2.17980 0.00001 -0.00017 -0.00007 -0.00025 2.17955 A13 2.24221 0.00002 -0.00278 -0.00003 -0.00281 2.23940 A14 2.07077 0.00000 -0.00011 0.00027 0.00016 2.07093 A15 1.11576 -0.00001 -0.00010 0.00000 -0.00010 1.11565 A16 2.03231 -0.00001 0.00030 -0.00019 0.00012 2.03243 A17 1.37977 -0.00001 0.00190 -0.00029 0.00160 1.38138 A18 2.02584 0.00001 0.00010 0.00000 0.00010 2.02594 A19 1.89176 -0.00002 0.00031 -0.00014 0.00017 1.89193 A20 1.89277 0.00002 0.00011 0.00008 0.00018 1.89295 A21 2.23559 0.00002 0.00012 0.00001 0.00014 2.23573 A22 2.23350 0.00000 0.00027 -0.00012 0.00015 2.23365 A23 1.85016 0.00002 -0.00020 0.00031 0.00011 1.85027 A24 2.05989 -0.00001 -0.00030 0.00004 -0.00026 2.05963 A25 1.39758 -0.00001 -0.00017 -0.00010 -0.00028 1.39730 A26 1.40755 -0.00002 -0.00027 -0.00014 -0.00040 1.40715 A27 2.06642 -0.00001 -0.00037 0.00002 -0.00035 2.06607 A28 0.82470 0.00000 -0.00004 0.00009 0.00005 0.82475 A29 2.02584 0.00001 0.00010 0.00000 0.00010 2.02594 A30 2.23350 0.00000 0.00027 -0.00012 0.00015 2.23365 A31 2.23559 0.00002 0.00012 0.00001 0.00014 2.23573 A32 1.89277 0.00002 0.00011 0.00008 0.00018 1.89295 A33 1.89176 -0.00002 0.00031 -0.00014 0.00017 1.89193 A34 0.82470 0.00000 -0.00004 0.00009 0.00005 0.82475 A35 2.06642 -0.00001 -0.00037 0.00002 -0.00035 2.06607 A36 1.39758 -0.00001 -0.00017 -0.00010 -0.00028 1.39730 A37 1.40755 -0.00002 -0.00027 -0.00014 -0.00040 1.40715 A38 2.05989 -0.00001 -0.00030 0.00004 -0.00026 2.05963 A39 1.85016 0.00002 -0.00020 0.00031 0.00011 1.85027 A40 1.11576 -0.00001 -0.00010 0.00000 -0.00010 1.11565 A41 2.24221 0.00002 -0.00278 -0.00003 -0.00281 2.23940 A42 1.37977 -0.00001 0.00190 -0.00029 0.00160 1.38138 A43 2.17980 0.00001 -0.00017 -0.00007 -0.00025 2.17955 A44 2.03231 -0.00001 0.00030 -0.00019 0.00012 2.03243 A45 2.07077 0.00000 -0.00011 0.00027 0.00016 2.07093 A46 0.89938 -0.00002 0.00278 0.00003 0.00281 0.90220 A47 0.98192 -0.00002 0.00294 0.00008 0.00302 0.98494 A48 2.12398 -0.00003 -0.00051 -0.00012 -0.00063 2.12336 A49 2.12643 0.00002 0.00006 0.00019 0.00024 2.12667 A50 1.02159 -0.00002 0.00325 0.00002 0.00327 1.02486 A51 1.91298 -0.00001 -0.00320 -0.00011 -0.00332 1.90966 A52 1.82307 0.00001 -0.00032 -0.00005 -0.00037 1.82270 A53 0.36862 0.00001 0.00053 0.00000 0.00052 0.36914 A54 2.03277 0.00001 0.00045 -0.00007 0.00038 2.03316 A55 1.57973 -0.00001 -0.00363 -0.00010 -0.00372 1.57601 A56 2.14189 0.00002 -0.00014 -0.00007 -0.00022 2.14167 D1 1.44020 0.00000 -0.00194 -0.00007 -0.00201 1.43819 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.72917 0.00000 -0.00076 0.00020 -0.00055 -1.72972 D4 -3.11757 -0.00001 -0.00069 -0.00025 -0.00094 -3.11852 D5 1.72541 -0.00001 0.00125 -0.00018 0.00106 1.72648 D6 -0.00376 -0.00001 0.00049 0.00002 0.00051 -0.00325 D7 1.22013 -0.00001 -0.00190 -0.00009 -0.00197 1.21816 D8 -0.22007 -0.00001 0.00005 -0.00002 0.00003 -0.22003 D9 -1.94924 -0.00001 -0.00071 0.00018 -0.00051 -1.94976 D10 1.65625 0.00001 -0.00217 -0.00010 -0.00227 1.65398 D11 0.21605 0.00000 -0.00023 -0.00003 -0.00026 0.21578 D12 -1.51313 0.00001 -0.00098 0.00018 -0.00081 -1.51394 D13 0.02362 0.00000 0.00008 -0.00006 0.00001 0.02363 D14 -1.41658 0.00000 0.00202 0.00001 0.00202 -1.41456 D15 3.13743 0.00000 0.00126 0.00021 0.00147 3.13890 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09800 -0.00002 0.00345 0.00002 0.00347 -2.09453 D18 2.04895 0.00000 0.00331 0.00026 0.00357 2.05252 D19 0.04776 -0.00002 0.00332 -0.00007 0.00326 0.05102 D20 -1.56683 -0.00001 0.00355 0.00005 0.00360 -1.56323 D21 -2.63437 -0.00002 0.00342 -0.00003 0.00340 -2.63097 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.13623 0.00002 -0.00014 0.00024 0.00010 -2.13613 D24 2.14577 0.00000 -0.00012 -0.00009 -0.00021 2.14556 D25 0.53118 0.00001 0.00010 0.00002 0.00013 0.53130 D26 -0.53636 -0.00001 -0.00002 -0.00005 -0.00008 -0.53644 D27 1.07082 -0.00002 0.00229 -0.00025 0.00204 1.07286 D28 -1.06542 0.00000 0.00216 -0.00001 0.00214 -1.06327 D29 -3.06660 -0.00002 0.00217 -0.00034 0.00183 -3.06477 D30 1.60199 -0.00001 0.00239 -0.00023 0.00217 1.60416 D31 0.53446 -0.00002 0.00227 -0.00030 0.00197 0.53642 D32 2.00937 0.00000 0.00017 -0.00009 0.00008 2.00945 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.06008 0.00001 -0.00080 -0.00011 -0.00091 -2.06099 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.00937 0.00000 -0.00017 0.00009 -0.00008 -2.00945 D37 2.21374 0.00001 -0.00097 -0.00002 -0.00099 2.21274 D38 -2.21374 -0.00001 0.00097 0.00002 0.00099 -2.21274 D39 2.06008 -0.00001 0.00080 0.00011 0.00091 2.06099 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.09800 0.00002 -0.00345 -0.00002 -0.00347 2.09453 D44 -1.07082 0.00002 -0.00229 0.00025 -0.00204 -1.07286 D45 0.53636 0.00001 0.00002 0.00005 0.00008 0.53644 D46 2.63437 0.00002 -0.00342 0.00003 -0.00340 2.63097 D47 -0.53446 0.00002 -0.00227 0.00030 -0.00197 -0.53642 D48 -0.53118 -0.00001 -0.00010 -0.00002 -0.00013 -0.53130 D49 1.56683 0.00001 -0.00355 -0.00005 -0.00360 1.56323 D50 -1.60199 0.00001 -0.00239 0.00023 -0.00217 -1.60416 D51 -2.14577 0.00000 0.00012 0.00009 0.00021 -2.14556 D52 -0.04776 0.00002 -0.00332 0.00007 -0.00326 -0.05102 D53 3.06660 0.00002 -0.00217 0.00034 -0.00183 3.06477 D54 2.13623 -0.00002 0.00014 -0.00024 -0.00010 2.13613 D55 -2.04895 0.00000 -0.00331 -0.00026 -0.00357 -2.05252 D56 1.06542 0.00000 -0.00216 0.00001 -0.00214 1.06327 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.21605 0.00000 0.00023 0.00003 0.00026 -0.21578 D59 1.41658 0.00000 -0.00202 -0.00001 -0.00202 1.41456 D60 -1.72541 0.00001 -0.00125 0.00018 -0.00106 -1.72648 D61 0.22007 0.00001 -0.00005 0.00002 -0.00003 0.22003 D62 -1.44020 0.00000 0.00194 0.00007 0.00201 -1.43819 D63 -1.65625 -0.00001 0.00217 0.00010 0.00227 -1.65398 D64 -0.02362 0.00000 -0.00008 0.00006 -0.00001 -0.02363 D65 3.11757 0.00001 0.00069 0.00025 0.00094 3.11852 D66 -1.22013 0.00001 0.00190 0.00009 0.00197 -1.21816 D67 1.72917 0.00000 0.00076 -0.00020 0.00055 1.72972 D68 1.51313 -0.00001 0.00098 -0.00018 0.00081 1.51394 D69 -3.13743 0.00000 -0.00126 -0.00021 -0.00147 -3.13890 D70 0.00376 0.00001 -0.00049 -0.00002 -0.00051 0.00325 D71 1.94924 0.00001 0.00071 -0.00018 0.00051 1.94976 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.011734 0.001800 NO RMS Displacement 0.001938 0.001200 NO Predicted change in Energy=-5.902103D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141162 0.991127 -2.274623 2 6 0 0.444591 0.124218 -1.448108 3 6 0 -0.248523 -1.037527 -0.786032 4 6 0 -0.248523 -1.037527 0.786032 5 6 0 0.444591 0.124218 1.448108 6 6 0 -0.141162 0.991127 2.274623 7 1 0 0.412264 1.801102 -2.742457 8 1 0 1.509922 0.235436 -1.242754 9 1 0 1.509922 0.235436 1.242754 10 1 0 -1.200536 0.924236 2.515653 11 1 0 0.412264 1.801102 2.742457 12 1 0 -1.200536 0.924236 -2.515653 13 1 0 0.222186 -1.967076 -1.135280 14 1 0 -1.284802 -1.071474 -1.141110 15 1 0 -1.284802 -1.071474 1.141110 16 1 0 0.222186 -1.967076 1.135280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333328 0.000000 3 C 2.518505 1.506122 0.000000 4 C 3.673496 2.611788 1.572064 0.000000 5 C 3.866958 2.896216 2.611788 1.506122 0.000000 6 C 4.549246 3.866958 3.673496 2.518505 1.333328 7 H 1.086834 2.118566 3.510278 4.576537 4.513737 8 H 2.088517 1.090628 2.218369 2.971285 2.896211 9 H 3.958420 2.896211 2.971285 2.218369 1.090628 10 H 4.906474 4.365532 3.956762 2.783242 2.118047 11 H 5.112087 4.513737 4.576537 3.510278 2.118566 12 H 1.088505 2.118047 2.783242 3.956762 4.365532 13 H 3.190782 2.126226 1.098910 2.185650 3.331196 14 H 2.616694 2.124789 1.095950 2.188356 3.335346 15 H 4.150839 3.335346 2.188356 1.095950 2.124789 16 H 4.528843 3.331196 2.185650 1.098910 2.126226 6 7 8 9 10 6 C 0.000000 7 H 5.112087 0.000000 8 H 3.958420 2.430076 0.000000 9 H 2.088517 4.420189 2.485508 0.000000 10 H 1.088505 5.569357 4.684725 3.072670 0.000000 11 H 1.086834 5.484914 4.420189 2.430076 1.849718 12 H 4.906474 1.849718 3.072670 4.684725 5.031306 13 H 4.528843 4.101014 2.553600 3.487745 4.869613 14 H 4.150839 3.700816 3.086880 3.898885 4.166759 15 H 2.616694 5.119943 3.898885 3.086880 2.424733 16 H 3.190782 5.410373 3.487745 2.553600 3.505603 11 12 13 14 15 11 H 0.000000 12 H 5.569357 0.000000 13 H 5.410373 3.505603 0.000000 14 H 5.119943 2.424733 1.753040 0.000000 15 H 3.700816 4.166759 2.873163 2.282220 0.000000 16 H 4.101014 4.869613 2.270559 2.873163 1.753040 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191949 -0.965413 2.274623 2 6 0 0.438800 -0.130672 1.448108 3 6 0 -0.191949 1.066080 0.786032 4 6 0 -0.191949 1.066080 -0.786032 5 6 0 0.438800 -0.130672 -1.448108 6 6 0 -0.191949 -0.965413 -2.274623 7 1 0 0.317898 -1.803504 2.742457 8 1 0 1.496765 -0.298035 1.242754 9 1 0 1.496765 -0.298035 -1.242754 10 1 0 -1.246308 -0.842630 -2.515653 11 1 0 0.317898 -1.803504 -2.742457 12 1 0 -1.246308 -0.842630 2.515653 13 1 0 0.327227 1.969454 1.135280 14 1 0 -1.224986 1.154745 1.141110 15 1 0 -1.224986 1.154745 -1.141110 16 1 0 0.327227 1.969454 -1.135280 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8628067 2.0811016 1.7159248 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 216.3711360015 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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=19758785. SCF Done: E(RB3LYP) = -234.603106603 A.U. after 8 cycles Convg = 0.3288D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000027255 -0.000016555 0.000033374 2 6 0.000014594 0.000053937 -0.000055098 3 6 -0.000035253 -0.000063672 0.000008666 4 6 -0.000035253 -0.000063672 -0.000008666 5 6 0.000014594 0.000053937 0.000055098 6 6 0.000027255 -0.000016555 -0.000033374 7 1 -0.000003671 0.000004220 -0.000017158 8 1 -0.000003816 -0.000010420 0.000014990 9 1 -0.000003816 -0.000010420 -0.000014990 10 1 0.000001596 0.000007329 -0.000001015 11 1 -0.000003671 0.000004220 0.000017158 12 1 0.000001596 0.000007329 0.000001015 13 1 0.000010269 0.000006485 0.000005870 14 1 -0.000010974 0.000018675 0.000021309 15 1 -0.000010974 0.000018675 -0.000021309 16 1 0.000010269 0.000006485 -0.000005870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063672 RMS 0.000025411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000047924 RMS 0.000007609 Search for a local minimum. Step number 35 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 30 31 32 33 34 35 DE= -7.39D-07 DEPred=-5.90D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 3.50D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00032 0.00348 0.01100 0.01406 0.01527 Eigenvalues --- 0.01821 0.02702 0.02750 0.03114 0.03978 Eigenvalues --- 0.04028 0.04454 0.04897 0.05049 0.05901 Eigenvalues --- 0.06140 0.06633 0.09179 0.09823 0.10013 Eigenvalues --- 0.10457 0.11234 0.11742 0.11921 0.12326 Eigenvalues --- 0.13479 0.13764 0.15968 0.24401 0.26323 Eigenvalues --- 0.27558 0.28527 0.30074 0.30540 0.32869 Eigenvalues --- 0.33687 0.36434 0.36889 0.40358 0.41102 Eigenvalues --- 0.46352 0.51138 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.69636288D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.49457 -0.46475 -0.17825 0.19730 -0.04887 Iteration 1 RMS(Cart)= 0.00022041 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000196 ClnCor: largest displacement from symmetrization is 4.48D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51963 -0.00002 -0.00002 -0.00002 -0.00004 2.51959 R2 8.59683 -0.00001 -0.00140 0.00016 -0.00125 8.59558 R3 2.05382 0.00000 0.00003 -0.00001 0.00001 2.05383 R4 9.27189 0.00000 -0.00176 0.00001 -0.00175 9.27014 R5 9.66044 0.00000 -0.00154 0.00042 -0.00112 9.65932 R6 2.05698 0.00000 0.00003 -0.00003 0.00000 2.05698 R7 2.84616 0.00005 0.00010 0.00007 0.00017 2.84633 R8 5.47305 0.00002 -0.00007 0.00011 0.00005 5.47310 R9 2.06099 0.00000 0.00002 -0.00004 -0.00001 2.06097 R10 2.97077 0.00000 0.00011 -0.00010 0.00001 2.97078 R11 2.07664 0.00000 -0.00002 0.00000 -0.00002 2.07662 R12 2.07105 0.00000 0.00000 -0.00002 -0.00002 2.07103 R13 4.13539 -0.00001 -0.00002 -0.00011 -0.00013 4.13527 R14 4.13028 0.00000 0.00006 -0.00007 -0.00001 4.13027 R15 2.84616 0.00005 0.00010 0.00007 0.00017 2.84633 R16 4.13028 0.00000 0.00006 -0.00007 -0.00001 4.13027 R17 4.13539 -0.00001 -0.00002 -0.00011 -0.00013 4.13527 R18 2.07105 0.00000 0.00000 -0.00002 -0.00002 2.07103 R19 2.07664 0.00000 -0.00002 0.00000 -0.00002 2.07662 R20 2.51963 -0.00002 -0.00002 -0.00002 -0.00004 2.51959 R21 2.06099 0.00000 0.00002 -0.00004 -0.00001 2.06097 R22 9.66044 0.00000 -0.00154 0.00042 -0.00112 9.65932 R23 2.05698 0.00000 0.00003 -0.00003 0.00000 2.05698 R24 2.05382 0.00000 0.00003 -0.00001 0.00001 2.05383 R25 9.27189 0.00000 -0.00176 0.00001 -0.00175 9.27014 A1 0.90220 0.00000 0.00034 -0.00002 0.00032 0.90251 A2 2.12667 0.00001 0.00010 0.00005 0.00015 2.12682 A3 1.02486 0.00000 0.00037 -0.00001 0.00036 1.02522 A4 0.98494 0.00000 0.00039 -0.00004 0.00036 0.98530 A5 2.12336 0.00000 -0.00004 0.00000 -0.00004 2.12332 A6 2.14167 0.00000 -0.00013 0.00016 0.00003 2.14170 A7 1.82270 0.00001 -0.00015 0.00019 0.00004 1.82274 A8 2.03316 -0.00001 -0.00006 -0.00005 -0.00011 2.03305 A9 0.36914 0.00000 0.00006 -0.00002 0.00004 0.36918 A10 1.57601 0.00000 -0.00027 -0.00007 -0.00034 1.57567 A11 1.90966 0.00000 -0.00024 -0.00009 -0.00033 1.90933 A12 2.17955 0.00000 -0.00003 0.00004 0.00001 2.17956 A13 2.23940 0.00000 -0.00034 0.00002 -0.00032 2.23908 A14 2.07093 0.00001 0.00014 -0.00002 0.00013 2.07105 A15 1.11565 0.00000 0.00005 -0.00003 0.00002 1.11568 A16 2.03243 -0.00001 -0.00010 -0.00003 -0.00013 2.03230 A17 1.38138 -0.00001 0.00003 0.00004 0.00007 1.38145 A18 2.02594 0.00000 -0.00005 0.00003 -0.00002 2.02592 A19 1.89193 -0.00001 -0.00006 -0.00003 -0.00008 1.89184 A20 1.89295 0.00000 0.00004 -0.00003 0.00001 1.89296 A21 2.23573 0.00000 -0.00006 0.00002 -0.00004 2.23568 A22 2.23365 -0.00001 -0.00010 0.00002 -0.00008 2.23357 A23 1.85027 0.00001 0.00019 0.00003 0.00021 1.85048 A24 2.05963 0.00001 0.00007 0.00003 0.00010 2.05972 A25 1.39730 0.00000 0.00000 0.00000 0.00000 1.39730 A26 1.40715 -0.00001 -0.00010 -0.00002 -0.00012 1.40703 A27 2.06607 0.00000 0.00001 0.00001 0.00002 2.06608 A28 0.82475 0.00001 0.00005 0.00002 0.00008 0.82483 A29 2.02594 0.00000 -0.00005 0.00003 -0.00002 2.02592 A30 2.23365 -0.00001 -0.00010 0.00002 -0.00008 2.23357 A31 2.23573 0.00000 -0.00006 0.00002 -0.00004 2.23568 A32 1.89295 0.00000 0.00004 -0.00003 0.00001 1.89296 A33 1.89193 -0.00001 -0.00006 -0.00003 -0.00008 1.89184 A34 0.82475 0.00001 0.00005 0.00002 0.00008 0.82483 A35 2.06607 0.00000 0.00001 0.00001 0.00002 2.06608 A36 1.39730 0.00000 0.00000 0.00000 0.00000 1.39730 A37 1.40715 -0.00001 -0.00010 -0.00002 -0.00012 1.40703 A38 2.05963 0.00001 0.00007 0.00003 0.00010 2.05972 A39 1.85027 0.00001 0.00019 0.00003 0.00021 1.85048 A40 1.11565 0.00000 0.00005 -0.00003 0.00002 1.11568 A41 2.23940 0.00000 -0.00034 0.00002 -0.00032 2.23908 A42 1.38138 -0.00001 0.00003 0.00004 0.00007 1.38145 A43 2.17955 0.00000 -0.00003 0.00004 0.00001 2.17956 A44 2.03243 -0.00001 -0.00010 -0.00003 -0.00013 2.03230 A45 2.07093 0.00001 0.00014 -0.00002 0.00013 2.07105 A46 0.90220 0.00000 0.00034 -0.00002 0.00032 0.90251 A47 0.98494 0.00000 0.00039 -0.00004 0.00036 0.98530 A48 2.12336 0.00000 -0.00004 0.00000 -0.00004 2.12332 A49 2.12667 0.00001 0.00010 0.00005 0.00015 2.12682 A50 1.02486 0.00000 0.00037 -0.00001 0.00036 1.02522 A51 1.90966 0.00000 -0.00024 -0.00009 -0.00033 1.90933 A52 1.82270 0.00001 -0.00015 0.00019 0.00004 1.82274 A53 0.36914 0.00000 0.00006 -0.00002 0.00004 0.36918 A54 2.03316 -0.00001 -0.00006 -0.00005 -0.00011 2.03305 A55 1.57601 0.00000 -0.00027 -0.00007 -0.00034 1.57567 A56 2.14167 0.00000 -0.00013 0.00016 0.00003 2.14170 D1 1.43819 0.00000 -0.00015 0.00000 -0.00015 1.43804 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.72972 0.00000 0.00007 -0.00006 0.00000 -1.72972 D4 -3.11852 0.00000 -0.00019 0.00018 -0.00002 -3.11853 D5 1.72648 0.00000 -0.00005 0.00018 0.00013 1.72661 D6 -0.00325 0.00000 0.00002 0.00012 0.00013 -0.00311 D7 1.21816 0.00000 -0.00014 0.00000 -0.00014 1.21802 D8 -0.22003 0.00000 0.00000 0.00001 0.00001 -0.22003 D9 -1.94976 0.00000 0.00007 -0.00006 0.00001 -1.94975 D10 1.65398 0.00000 -0.00018 -0.00002 -0.00020 1.65378 D11 0.21578 0.00000 -0.00003 -0.00002 -0.00005 0.21573 D12 -1.51394 0.00000 0.00003 -0.00008 -0.00005 -1.51399 D13 0.02363 0.00000 -0.00011 0.00011 0.00000 0.02363 D14 -1.41456 0.00000 0.00003 0.00012 0.00015 -1.41441 D15 3.13890 0.00000 0.00010 0.00006 0.00015 3.13905 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09453 0.00000 0.00038 0.00000 0.00038 -2.09415 D18 2.05252 0.00001 0.00048 -0.00001 0.00047 2.05299 D19 0.05102 -0.00001 0.00027 -0.00001 0.00025 0.05128 D20 -1.56323 0.00000 0.00039 0.00003 0.00042 -1.56281 D21 -2.63097 0.00000 0.00039 -0.00002 0.00037 -2.63060 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.13613 0.00001 0.00010 -0.00001 0.00009 -2.13604 D24 2.14556 -0.00001 -0.00011 -0.00001 -0.00013 2.14543 D25 0.53130 0.00000 0.00001 0.00003 0.00004 0.53134 D26 -0.53644 0.00000 0.00001 -0.00002 -0.00001 -0.53645 D27 1.07286 0.00000 0.00017 0.00006 0.00023 1.07309 D28 -1.06327 0.00000 0.00027 0.00005 0.00032 -1.06296 D29 -3.06477 -0.00001 0.00006 0.00005 0.00010 -3.06467 D30 1.60416 0.00000 0.00018 0.00009 0.00027 1.60443 D31 0.53642 0.00000 0.00018 0.00004 0.00022 0.53664 D32 2.00945 0.00000 0.00005 0.00003 0.00008 2.00953 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.06099 0.00000 -0.00014 -0.00002 -0.00015 -2.06115 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.00945 0.00000 -0.00005 -0.00003 -0.00008 -2.00953 D37 2.21274 -0.00001 -0.00019 -0.00005 -0.00024 2.21251 D38 -2.21274 0.00001 0.00019 0.00005 0.00024 -2.21251 D39 2.06099 0.00000 0.00014 0.00002 0.00015 2.06115 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.09453 0.00000 -0.00038 0.00000 -0.00038 2.09415 D44 -1.07286 0.00000 -0.00017 -0.00006 -0.00023 -1.07309 D45 0.53644 0.00000 -0.00001 0.00002 0.00001 0.53645 D46 2.63097 0.00000 -0.00039 0.00002 -0.00037 2.63060 D47 -0.53642 0.00000 -0.00018 -0.00004 -0.00022 -0.53664 D48 -0.53130 0.00000 -0.00001 -0.00003 -0.00004 -0.53134 D49 1.56323 0.00000 -0.00039 -0.00003 -0.00042 1.56281 D50 -1.60416 0.00000 -0.00018 -0.00009 -0.00027 -1.60443 D51 -2.14556 0.00001 0.00011 0.00001 0.00013 -2.14543 D52 -0.05102 0.00001 -0.00027 0.00001 -0.00025 -0.05128 D53 3.06477 0.00001 -0.00006 -0.00005 -0.00010 3.06467 D54 2.13613 -0.00001 -0.00010 0.00001 -0.00009 2.13604 D55 -2.05252 -0.00001 -0.00048 0.00001 -0.00047 -2.05299 D56 1.06327 0.00000 -0.00027 -0.00005 -0.00032 1.06296 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -0.21578 0.00000 0.00003 0.00002 0.00005 -0.21573 D59 1.41456 0.00000 -0.00003 -0.00012 -0.00015 1.41441 D60 -1.72648 0.00000 0.00005 -0.00018 -0.00013 -1.72661 D61 0.22003 0.00000 0.00000 -0.00001 -0.00001 0.22003 D62 -1.43819 0.00000 0.00015 0.00000 0.00015 -1.43804 D63 -1.65398 0.00000 0.00018 0.00002 0.00020 -1.65378 D64 -0.02363 0.00000 0.00011 -0.00011 0.00000 -0.02363 D65 3.11852 0.00000 0.00019 -0.00018 0.00002 3.11853 D66 -1.21816 0.00000 0.00014 0.00000 0.00014 -1.21802 D67 1.72972 0.00000 -0.00007 0.00006 0.00000 1.72972 D68 1.51394 0.00000 -0.00003 0.00008 0.00005 1.51399 D69 -3.13890 0.00000 -0.00010 -0.00006 -0.00015 -3.13905 D70 0.00325 0.00000 -0.00002 -0.00012 -0.00013 0.00311 D71 1.94976 0.00000 -0.00007 0.00006 -0.00001 1.94975 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001202 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-2.141741D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3333 -DE/DX = 0.0 ! ! R2 R(1,6) 4.5492 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0868 -DE/DX = 0.0 ! ! R4 R(1,10) 4.9065 -DE/DX = 0.0 ! ! R5 R(1,11) 5.1121 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0885 -DE/DX = 0.0 ! ! R7 R(2,3) 1.5061 -DE/DX = 0.0 ! ! R8 R(2,5) 2.8962 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0906 -DE/DX = 0.0 ! ! R10 R(3,4) 1.5721 -DE/DX = 0.0 ! ! R11 R(3,13) 1.0989 -DE/DX = 0.0 ! ! R12 R(3,14) 1.096 -DE/DX = 0.0 ! ! R13 R(3,15) 2.1884 -DE/DX = 0.0 ! ! R14 R(3,16) 2.1856 -DE/DX = 0.0 ! ! R15 R(4,5) 1.5061 -DE/DX = 0.0 ! ! R16 R(4,13) 2.1856 -DE/DX = 0.0 ! ! R17 R(4,14) 2.1884 -DE/DX = 0.0 ! ! R18 R(4,15) 1.096 -DE/DX = 0.0 ! ! R19 R(4,16) 1.0989 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3333 -DE/DX = 0.0 ! ! R21 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R22 R(6,7) 5.1121 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0885 -DE/DX = 0.0 ! ! R24 R(6,11) 1.0868 -DE/DX = 0.0 ! ! R25 R(6,12) 4.9065 -DE/DX = 0.0 ! ! A1 A(2,1,6) 51.692 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8493 -DE/DX = 0.0 ! ! A3 A(2,1,10) 58.7202 -DE/DX = 0.0 ! ! A4 A(2,1,11) 56.4331 -DE/DX = 0.0 ! ! A5 A(2,1,12) 121.6593 -DE/DX = 0.0 ! ! A6 A(7,1,10) 122.7086 -DE/DX = 0.0 ! ! A7 A(7,1,11) 104.433 -DE/DX = 0.0 ! ! A8 A(7,1,12) 116.4913 -DE/DX = 0.0 ! ! A9 A(10,1,11) 21.1501 -DE/DX = 0.0 ! ! A10 A(10,1,12) 90.2988 -DE/DX = 0.0 ! ! A11 A(11,1,12) 109.4154 -DE/DX = 0.0 ! ! A12 A(1,2,3) 124.8788 -DE/DX = 0.0 ! ! A13 A(1,2,5) 128.308 -DE/DX = 0.0 ! ! A14 A(1,2,8) 118.6555 -DE/DX = 0.0 ! ! A15 A(3,2,5) 63.9223 -DE/DX = 0.0 ! ! A16 A(3,2,8) 116.4497 -DE/DX = 0.0 ! ! A17 A(5,2,8) 79.147 -DE/DX = 0.0 ! ! A18 A(2,3,4) 116.0777 -DE/DX = 0.0 ! ! A19 A(2,3,13) 108.3995 -DE/DX = 0.0 ! ! A20 A(2,3,14) 108.4581 -DE/DX = 0.0 ! ! A21 A(2,3,15) 128.0979 -DE/DX = 0.0 ! ! A22 A(2,3,16) 127.9786 -DE/DX = 0.0 ! ! A23 A(13,3,14) 106.0127 -DE/DX = 0.0 ! ! A24 A(13,3,15) 118.0079 -DE/DX = 0.0 ! ! A25 A(13,3,16) 80.0596 -DE/DX = 0.0 ! ! A26 A(14,3,15) 80.6235 -DE/DX = 0.0 ! ! A27 A(14,3,16) 118.377 -DE/DX = 0.0 ! ! A28 A(15,3,16) 47.2546 -DE/DX = 0.0 ! ! A29 A(3,4,5) 116.0777 -DE/DX = 0.0 ! ! A30 A(5,4,13) 127.9786 -DE/DX = 0.0 ! ! A31 A(5,4,14) 128.0979 -DE/DX = 0.0 ! ! A32 A(5,4,15) 108.4581 -DE/DX = 0.0 ! ! A33 A(5,4,16) 108.3995 -DE/DX = 0.0 ! ! A34 A(13,4,14) 47.2546 -DE/DX = 0.0 ! ! A35 A(13,4,15) 118.377 -DE/DX = 0.0 ! ! A36 A(13,4,16) 80.0596 -DE/DX = 0.0 ! ! A37 A(14,4,15) 80.6235 -DE/DX = 0.0 ! ! A38 A(14,4,16) 118.0079 -DE/DX = 0.0 ! ! A39 A(15,4,16) 106.0127 -DE/DX = 0.0 ! ! A40 A(2,5,4) 63.9223 -DE/DX = 0.0 ! ! A41 A(2,5,6) 128.308 -DE/DX = 0.0 ! ! A42 A(2,5,9) 79.147 -DE/DX = 0.0 ! ! A43 A(4,5,6) 124.8788 -DE/DX = 0.0 ! ! A44 A(4,5,9) 116.4497 -DE/DX = 0.0 ! ! A45 A(6,5,9) 118.6555 -DE/DX = 0.0 ! ! A46 A(1,6,5) 51.692 -DE/DX = 0.0 ! ! A47 A(5,6,7) 56.4331 -DE/DX = 0.0 ! ! A48 A(5,6,10) 121.6593 -DE/DX = 0.0 ! ! A49 A(5,6,11) 121.8493 -DE/DX = 0.0 ! ! A50 A(5,6,12) 58.7202 -DE/DX = 0.0 ! ! A51 A(7,6,10) 109.4154 -DE/DX = 0.0 ! ! A52 A(7,6,11) 104.433 -DE/DX = 0.0 ! ! A53 A(7,6,12) 21.1501 -DE/DX = 0.0 ! ! A54 A(10,6,11) 116.4913 -DE/DX = 0.0 ! ! A55 A(10,6,12) 90.2988 -DE/DX = 0.0 ! ! A56 A(11,6,12) 122.7086 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 82.4024 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -99.1058 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -178.6779 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 98.9197 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) -0.186 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 69.7954 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -12.607 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) -111.7128 -DE/DX = 0.0 ! ! D10 D(11,1,2,3) 94.7659 -DE/DX = 0.0 ! ! D11 D(11,1,2,5) 12.3635 -DE/DX = 0.0 ! ! D12 D(11,1,2,8) -86.7423 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) 1.354 -DE/DX = 0.0 ! ! D14 D(12,1,2,5) -81.0484 -DE/DX = 0.0 ! ! D15 D(12,1,2,8) 179.8458 -DE/DX = 0.0 ! ! D16 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) -120.0079 -DE/DX = 0.0 ! ! D18 D(1,2,3,13) 117.6008 -DE/DX = 0.0 ! ! D19 D(1,2,3,14) 2.9234 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -89.5665 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -150.7434 -DE/DX = 0.0 ! ! D22 D(5,2,3,4) 0.0 -DE/DX = 0.0 ! ! D23 D(5,2,3,13) -122.3913 -DE/DX = 0.0 ! ! D24 D(5,2,3,14) 122.9313 -DE/DX = 0.0 ! ! D25 D(5,2,3,15) 30.4414 -DE/DX = 0.0 ! ! D26 D(5,2,3,16) -30.7356 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 61.4703 -DE/DX = 0.0 ! ! D28 D(8,2,3,13) -60.921 -DE/DX = 0.0 ! ! D29 D(8,2,3,14) -175.5985 -DE/DX = 0.0 ! ! D30 D(8,2,3,15) 91.9117 -DE/DX = 0.0 ! ! D31 D(8,2,3,16) 30.7347 -DE/DX = 0.0 ! ! D32 D(1,2,5,4) 115.133 -DE/DX = 0.0 ! ! D33 D(1,2,5,6) 0.0 -DE/DX = 0.0 ! ! D34 D(1,2,5,9) -118.0862 -DE/DX = 0.0 ! ! D35 D(3,2,5,4) 0.0 -DE/DX = 0.0 ! ! D36 D(3,2,5,6) -115.133 -DE/DX = 0.0 ! ! D37 D(3,2,5,9) 126.7808 -DE/DX = 0.0 ! ! D38 D(8,2,5,4) -126.7808 -DE/DX = 0.0 ! ! D39 D(8,2,5,6) 118.0862 -DE/DX = 0.0 ! ! D40 D(8,2,5,9) 0.0 -DE/DX = 0.0 ! ! D41 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D42 D(3,4,5,2) 0.0 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 120.0079 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) -61.4703 -DE/DX = 0.0 ! ! D45 D(13,4,5,2) 30.7356 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) 150.7434 -DE/DX = 0.0 ! ! D47 D(13,4,5,9) -30.7347 -DE/DX = 0.0 ! ! D48 D(14,4,5,2) -30.4414 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) 89.5665 -DE/DX = 0.0 ! ! D50 D(14,4,5,9) -91.9117 -DE/DX = 0.0 ! ! D51 D(15,4,5,2) -122.9313 -DE/DX = 0.0 ! ! D52 D(15,4,5,6) -2.9234 -DE/DX = 0.0 ! ! D53 D(15,4,5,9) 175.5985 -DE/DX = 0.0 ! ! D54 D(16,4,5,2) 122.3913 -DE/DX = 0.0 ! ! D55 D(16,4,5,6) -117.6008 -DE/DX = 0.0 ! ! D56 D(16,4,5,9) 60.921 -DE/DX = 0.0 ! ! D57 D(2,5,6,1) 0.0 -DE/DX = 0.0 ! ! D58 D(2,5,6,7) -12.3635 -DE/DX = 0.0 ! ! D59 D(2,5,6,10) 81.0484 -DE/DX = 0.0 ! ! D60 D(2,5,6,11) -98.9197 -DE/DX = 0.0 ! ! D61 D(2,5,6,12) 12.607 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) -82.4024 -DE/DX = 0.0 ! ! D63 D(4,5,6,7) -94.7659 -DE/DX = 0.0 ! ! D64 D(4,5,6,10) -1.354 -DE/DX = 0.0 ! ! D65 D(4,5,6,11) 178.6779 -DE/DX = 0.0 ! ! D66 D(4,5,6,12) -69.7954 -DE/DX = 0.0 ! ! D67 D(9,5,6,1) 99.1058 -DE/DX = 0.0 ! ! D68 D(9,5,6,7) 86.7423 -DE/DX = 0.0 ! ! D69 D(9,5,6,10) -179.8458 -DE/DX = 0.0 ! ! D70 D(9,5,6,11) 0.186 -DE/DX = 0.0 ! ! D71 D(9,5,6,12) 111.7128 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141162 0.991127 -2.274623 2 6 0 0.444591 0.124218 -1.448108 3 6 0 -0.248523 -1.037527 -0.786032 4 6 0 -0.248523 -1.037527 0.786032 5 6 0 0.444591 0.124218 1.448108 6 6 0 -0.141162 0.991127 2.274623 7 1 0 0.412264 1.801102 -2.742457 8 1 0 1.509922 0.235436 -1.242754 9 1 0 1.509922 0.235436 1.242754 10 1 0 -1.200536 0.924236 2.515653 11 1 0 0.412264 1.801102 2.742457 12 1 0 -1.200536 0.924236 -2.515653 13 1 0 0.222186 -1.967076 -1.135280 14 1 0 -1.284802 -1.071474 -1.141110 15 1 0 -1.284802 -1.071474 1.141110 16 1 0 0.222186 -1.967076 1.135280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333328 0.000000 3 C 2.518505 1.506122 0.000000 4 C 3.673496 2.611788 1.572064 0.000000 5 C 3.866958 2.896216 2.611788 1.506122 0.000000 6 C 4.549246 3.866958 3.673496 2.518505 1.333328 7 H 1.086834 2.118566 3.510278 4.576537 4.513737 8 H 2.088517 1.090628 2.218369 2.971285 2.896211 9 H 3.958420 2.896211 2.971285 2.218369 1.090628 10 H 4.906474 4.365532 3.956762 2.783242 2.118047 11 H 5.112087 4.513737 4.576537 3.510278 2.118566 12 H 1.088505 2.118047 2.783242 3.956762 4.365532 13 H 3.190782 2.126226 1.098910 2.185650 3.331196 14 H 2.616694 2.124789 1.095950 2.188356 3.335346 15 H 4.150839 3.335346 2.188356 1.095950 2.124789 16 H 4.528843 3.331196 2.185650 1.098910 2.126226 6 7 8 9 10 6 C 0.000000 7 H 5.112087 0.000000 8 H 3.958420 2.430076 0.000000 9 H 2.088517 4.420189 2.485508 0.000000 10 H 1.088505 5.569357 4.684725 3.072670 0.000000 11 H 1.086834 5.484914 4.420189 2.430076 1.849718 12 H 4.906474 1.849718 3.072670 4.684725 5.031306 13 H 4.528843 4.101014 2.553600 3.487745 4.869613 14 H 4.150839 3.700816 3.086880 3.898885 4.166759 15 H 2.616694 5.119943 3.898885 3.086880 2.424733 16 H 3.190782 5.410373 3.487745 2.553600 3.505603 11 12 13 14 15 11 H 0.000000 12 H 5.569357 0.000000 13 H 5.410373 3.505603 0.000000 14 H 5.119943 2.424733 1.753040 0.000000 15 H 3.700816 4.166759 2.873163 2.282220 0.000000 16 H 4.101014 4.869613 2.270559 2.873163 1.753040 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191949 -0.965413 2.274623 2 6 0 0.438800 -0.130672 1.448108 3 6 0 -0.191949 1.066080 0.786032 4 6 0 -0.191949 1.066080 -0.786032 5 6 0 0.438800 -0.130672 -1.448108 6 6 0 -0.191949 -0.965413 -2.274623 7 1 0 0.317898 -1.803504 2.742457 8 1 0 1.496765 -0.298035 1.242754 9 1 0 1.496765 -0.298035 -1.242754 10 1 0 -1.246308 -0.842630 -2.515653 11 1 0 0.317898 -1.803504 -2.742457 12 1 0 -1.246308 -0.842630 2.515653 13 1 0 0.327227 1.969454 1.135280 14 1 0 -1.224986 1.154745 1.141110 15 1 0 -1.224986 1.154745 -1.141110 16 1 0 0.327227 1.969454 -1.135280 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8628067 2.0811016 1.7159248 ********************************************************************** 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 -- -10.18762 -10.18746 -10.18506 -10.18505 -10.17339 Alpha occ. eigenvalues -- -10.17339 -0.80503 -0.76363 -0.70777 -0.63088 Alpha occ. eigenvalues -- -0.56590 -0.53123 -0.47599 -0.44250 -0.43560 Alpha occ. eigenvalues -- -0.42335 -0.39557 -0.36865 -0.35255 -0.33833 Alpha occ. eigenvalues -- -0.32146 -0.24988 -0.24891 Alpha virt. eigenvalues -- 0.01729 0.03622 0.10141 0.10783 0.13077 Alpha virt. eigenvalues -- 0.13553 0.15341 0.15600 0.17478 0.18800 Alpha virt. eigenvalues -- 0.22323 0.23885 0.25673 0.26376 0.35457 Alpha virt. eigenvalues -- 0.36624 0.40738 0.46998 0.52290 0.52774 Alpha virt. eigenvalues -- 0.56526 0.58059 0.58299 0.60014 0.62801 Alpha virt. eigenvalues -- 0.64108 0.65326 0.66800 0.68658 0.70356 Alpha virt. eigenvalues -- 0.71674 0.75756 0.81124 0.84593 0.84991 Alpha virt. eigenvalues -- 0.86713 0.86943 0.87200 0.90703 0.93136 Alpha virt. eigenvalues -- 0.93497 0.95510 0.96798 0.98245 1.09030 Alpha virt. eigenvalues -- 1.16981 1.20225 1.26777 1.31745 1.37188 Alpha virt. eigenvalues -- 1.39790 1.48994 1.51434 1.61781 1.65442 Alpha virt. eigenvalues -- 1.65759 1.70101 1.78165 1.81251 1.89559 Alpha virt. eigenvalues -- 1.92903 1.95635 1.97977 2.04893 2.05427 Alpha virt. eigenvalues -- 2.11702 2.15576 2.19121 2.23268 2.23734 Alpha virt. eigenvalues -- 2.31070 2.42577 2.45570 2.45817 2.48333 Alpha virt. eigenvalues -- 2.59841 2.63631 2.74185 2.83010 2.83722 Alpha virt. eigenvalues -- 2.91733 4.07553 4.14587 4.17591 4.35885 Alpha virt. eigenvalues -- 4.38163 4.56838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006009 0.688705 -0.034251 0.000141 0.000570 -0.000400 2 C 0.688705 4.739382 0.409243 -0.045705 0.000146 0.000570 3 C -0.034251 0.409243 5.071549 0.311655 -0.045705 0.000141 4 C 0.000141 -0.045705 0.311655 5.071549 0.409243 -0.034251 5 C 0.000570 0.000146 -0.045705 0.409243 4.739382 0.688705 6 C -0.000400 0.000570 0.000141 -0.034251 0.688705 5.006009 7 H 0.364500 -0.024378 0.005154 -0.000154 0.000010 0.000012 8 H -0.047250 0.367224 -0.057250 -0.002184 0.001712 0.000303 9 H 0.000303 0.001712 -0.002184 -0.057250 0.367224 -0.047250 10 H 0.000002 0.000041 0.000128 -0.012592 -0.035508 0.368485 11 H 0.000012 0.000010 -0.000154 0.005154 -0.024378 0.364500 12 H 0.368485 -0.035508 -0.012592 0.000128 0.000041 0.000002 13 H 0.000858 -0.034814 0.363513 -0.037224 0.001849 -0.000106 14 H -0.007813 -0.038616 0.371178 -0.031948 0.002458 0.000192 15 H 0.000192 0.002458 -0.031948 0.371178 -0.038616 -0.007813 16 H -0.000106 0.001849 -0.037224 0.363513 -0.034814 0.000858 7 8 9 10 11 12 1 C 0.364500 -0.047250 0.000303 0.000002 0.000012 0.368485 2 C -0.024378 0.367224 0.001712 0.000041 0.000010 -0.035508 3 C 0.005154 -0.057250 -0.002184 0.000128 -0.000154 -0.012592 4 C -0.000154 -0.002184 -0.057250 -0.012592 0.005154 0.000128 5 C 0.000010 0.001712 0.367224 -0.035508 -0.024378 0.000041 6 C 0.000012 0.000303 -0.047250 0.368485 0.364500 0.000002 7 H 0.570466 -0.008217 -0.000010 0.000000 0.000000 -0.043986 8 H -0.008217 0.611981 0.000245 -0.000002 -0.000010 0.006192 9 H -0.000010 0.000245 0.611981 0.006192 -0.008217 -0.000002 10 H 0.000000 -0.000002 0.006192 0.576262 -0.043986 -0.000002 11 H 0.000000 -0.000010 -0.008217 -0.043986 0.570466 0.000000 12 H -0.043986 0.006192 -0.000002 -0.000002 0.000000 0.576262 13 H -0.000236 -0.001979 0.000296 -0.000004 0.000004 0.000182 14 H 0.000064 0.005461 -0.000150 -0.000044 0.000001 0.007774 15 H 0.000001 -0.000150 0.005461 0.007774 0.000064 -0.000044 16 H 0.000004 0.000296 -0.001979 0.000182 -0.000236 -0.000004 13 14 15 16 1 C 0.000858 -0.007813 0.000192 -0.000106 2 C -0.034814 -0.038616 0.002458 0.001849 3 C 0.363513 0.371178 -0.031948 -0.037224 4 C -0.037224 -0.031948 0.371178 0.363513 5 C 0.001849 0.002458 -0.038616 -0.034814 6 C -0.000106 0.000192 -0.007813 0.000858 7 H -0.000236 0.000064 0.000001 0.000004 8 H -0.001979 0.005461 -0.000150 0.000296 9 H 0.000296 -0.000150 0.005461 -0.001979 10 H -0.000004 -0.000044 0.007774 0.000182 11 H 0.000004 0.000001 0.000064 -0.000236 12 H 0.000182 0.007774 -0.000044 -0.000004 13 H 0.604659 -0.036233 0.004199 -0.010040 14 H -0.036233 0.589590 -0.011096 0.004199 15 H 0.004199 -0.011096 0.589590 -0.036233 16 H -0.010040 0.004199 -0.036233 0.604659 Mulliken atomic charges: 1 1 C -0.339957 2 C -0.032319 3 C -0.311252 4 C -0.311252 5 C -0.032319 6 C -0.339957 7 H 0.136769 8 H 0.123629 9 H 0.123629 10 H 0.133072 11 H 0.136769 12 H 0.133072 13 H 0.145077 14 H 0.144981 15 H 0.144981 16 H 0.145077 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.070116 2 C 0.091310 3 C -0.021193 4 C -0.021193 5 C 0.091310 6 C -0.070116 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 757.3443 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1011 Y= 0.4288 Z= 0.0000 Tot= 0.4406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9693 YY= -37.6090 ZZ= -40.2022 XY= -0.5505 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9575 YY= 0.3178 ZZ= -2.2754 XY= -0.5505 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3883 YYY= 1.3869 ZZZ= 0.0000 XYY= 2.0966 XXY= -0.3005 XXZ= 0.0000 XZZ= -3.5273 YZZ= -6.7640 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -97.5717 YYYY= -248.0816 ZZZZ= -726.4340 XXXY= 4.3596 XXXZ= 0.0000 YYYX= 4.8675 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.6274 XXZZ= -125.8562 YYZZ= -143.9616 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0065 N-N= 2.163711360015D+02 E-N=-9.747756519327D+02 KE= 2.322108060430D+02 Symmetry A' KE= 1.167417212634D+02 Symmetry A" KE= 1.154690847796D+02 1\1\GINC-CX1-15-23-1\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\03-Dec-201 2\0\\# opt rb3lyp/6-31g(d) scrf=check geom=connectivity\\Title Card Re quired\\0,1\C,-0.1411623693,0.9911267899,-2.2746228893\C,0.4445908945, 0.1242182809,-1.4481078485\C,-0.2485228165,-1.0375270984,-0.7860318411 \C,-0.2485228165,-1.0375270984,0.7860318411\C,0.4445908945,0.124218280 9,1.4481078485\C,-0.1411623693,0.9911267899,2.2746228893\H,0.412263872 7,1.8011019283,-2.7424569578\H,1.5099221117,0.2354361346,-1.242754066\ H,1.5099221117,0.2354361346,1.242754066\H,-1.2005360977,0.9242362297,2 .5156528671\H,0.4122638727,1.8011019283,2.7424569578\H,-1.2005360977,0 .9242362297,-2.5156528671\H,0.2221862805,-1.9670759715,-1.1352796033\H ,-1.2848018519,-1.0714742684,-1.1411102311\H,-1.2848018519,-1.07147426 84,1.1411102311\H,0.2221862805,-1.9670759715,1.1352796033\\Version=EM6 4L-G09RevC.01\State=1-A'\HF=-234.6031066\RMSD=3.288e-09\RMSF=2.541e-05 \Dipole=0.0307872,-0.1705879,0.\Quadrupole=1.4951802,0.1964874,-1.6916 675,0.3426761,0.,0.\PG=CS [X(C6H10)]\\@ UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 0 days 0 hours 15 minutes 19.8 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 3 15:28:25 2012.