Gaussian 09 GINC-KIMIK2063 CBGUSER 000278068 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.2184999999998 0 1 AuxInfo=1/0/N:21,19,20,15,16,17,18,12,13,14,8,9,10,11,7,3,4,5,6,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1/rA:30SOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;;;s1;s1;s2;;s8;s3s7s8;s4s7s9;s8;s9;s1;s12;s13s15;s14;s14;s17;s18;s19s20;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19252.inp" -scrdir="/scratch/" chk=000278068.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 3 4 7 7 8 8 8 9 9 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 2 5 6 14 7 10 11 10 11 9 10 12 11 13 15 22 16 23 17 18 16 24 25 19 26 20 27 21 28 21 29 30 1.7637 1.4336 1.4335 1.7181 1.3753 1.1949 1.1949 1.4697 1.4697 1.4222 1.5025 1.3797 1.5025 1.3797 1.414 1.0911 1.414 1.0911 1.4001 1.4001 1.3911 1.0915 1.0915 1.3974 1.0967 1.3974 1.0967 1.3996 1.0895 1.3996 1.0895 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 2 5 5 6 1 2 2 10 9 9 10 8 8 11 3 3 7 4 4 7 8 8 15 9 9 16 1 1 17 12 12 16 13 13 15 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 6 14 6 14 14 7 10 11 11 10 12 12 11 13 13 7 8 8 7 9 9 15 22 22 16 23 23 17 18 18 16 24 24 15 25 25 19 26 26 20 27 27 21 28 28 21 29 29 20 30 30 107.53 107.5299 93.8704 120.7741 111.7496 111.7435 109.9205 117.4349 117.4334 111.82 109.6818 121.1729 129.1433 109.6826 121.1722 129.1432 126.0594 131.1626 102.7554 126.0597 131.1628 102.7553 117.7573 121.3497 120.8929 117.7576 121.3496 120.8928 119.841 119.8411 120.3175 121.0685 118.9485 119.983 121.0687 118.9483 119.983 119.819 120.2438 119.9367 119.8189 120.2439 119.9368 119.875 119.9743 120.1506 119.8751 119.9745 120.1503 120.2943 119.8531 119.8526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 5 6 14 2 2 5 5 6 6 1 1 2 2 11 11 2 2 10 10 10 10 12 12 9 9 12 12 9 9 10 10 8 8 13 13 8 8 11 11 8 8 22 22 9 9 23 23 1 1 18 18 1 1 17 17 12 12 24 24 14 14 26 26 14 14 27 27 17 17 28 28 18 18 29 29 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 2 2 2 14 14 14 14 14 14 7 7 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 7 7 17 18 17 18 17 18 10 11 3 8 3 8 4 9 4 9 11 13 11 13 3 7 3 7 15 22 15 22 4 7 4 7 16 23 16 23 16 24 16 24 15 25 15 25 19 26 19 26 20 27 20 27 13 25 13 25 21 28 21 28 21 29 21 29 20 30 20 30 19 30 19 30 -65.6652 65.8241 -179.9239 89.9051 -89.8459 -20.7059 159.5431 -159.4853 20.7637 -111.0885 111.0672 23.397 -158.1735 163.4824 -18.0881 -23.385 158.1712 -163.471 18.0851 -0.0052 -179.5367 179.5304 -0.0011 -171.0326 10.6538 9.4798 -168.8338 0.4254 -179.6263 179.8616 -0.1901 171.0253 -10.6457 -9.4916 168.8374 -0.4237 179.6236 -179.8549 0.1924 -0.4246 179.6328 179.6268 -0.3158 0.4236 -179.6344 -179.6235 0.3186 -179.8973 0.3561 -0.1475 -179.8941 179.8973 -0.3573 0.1475 179.8929 0.0003 -179.9411 179.9423 0.0009 0.1294 -179.9841 179.8768 -0.2367 -0.1293 179.9826 -179.8755 0.2364 -0.1124 179.8708 -179.9988 -0.0155 0.1124 -179.8708 -179.9997 0.017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 169 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57083 LenC2= 9298 LenP2D= 29555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.78D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00326 0.00999 0.01120 0.01138 0.01586 0.01703 0.01813 0.01904 0.01999 0.02048 0.02066 0.02081 0.02097 0.02100 0.02106 0.02112 0.02118 0.02132 0.02145 0.02194 0.02207 0.02360 0.03162 0.03851 0.04195 0.04261 0.09510 0.12242 0.14454 0.15877 0.15968 0.15994 0.16000 0.16000 0.16002 0.16009 0.16034 0.16130 0.16872 0.19446 0.20427 0.21921 0.22001 0.22046 0.22359 0.22749 0.24185 0.24609 0.24909 0.24990 0.25264 0.25602 0.26651 0.30866 0.31502 0.33570 0.33906 0.34053 0.34640 0.34652 0.34671 0.34684 0.34724 0.34880 0.34885 0.35068 0.35909 0.38849 0.40981 0.41465 0.42009 0.43067 0.43201 0.45577 0.45749 0.45925 0.46329 0.47115 0.47601 0.49811 0.67571 1.01827 1.03565 1.07430 RFO step: Lambda=-1.19268984D-07. 1 2 0.00091982 0.00000040 0.00000036 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 4.13900 3.09290 3.07485 3.57061 2.53889 2.34943 2.36072 2.77476 2.75249 2.68370 2.81571 2.65222 2.81219 2.65233 2.67997 2.06784 2.67975 2.06773 2.65341 2.65567 2.68103 2.06930 2.06932 2.67363 2.07103 2.67164 2.06814 2.67474 2.06858 2.67403 2.06881 2.06979 1.67360 2.04630 1.77787 2.10350 1.94435 1.88746 1.84057 2.16157 2.16337 1.95376 1.91529 2.11754 2.25034 1.91393 2.11777 2.25146 2.17837 2.28867 1.81610 2.18052 2.27876 1.82376 2.05358 2.10609 2.12350 2.05351 2.10663 2.12304 2.06898 2.03556 2.17864 2.11199 2.08823 2.08296 2.11198 2.08834 2.08286 2.03855 2.12370 2.12074 2.04380 2.10804 2.13131 2.10230 2.08055 2.10030 2.09753 2.08473 2.10092 2.10534 2.08940 2.08843 -0.18092 2.06807 -2.15947 0.96365 -2.17505 -0.80338 2.34111 3.13016 -0.00855 -1.58787 1.44378 -0.05036 3.10105 -3.09367 0.05774 0.05675 -3.10134 3.09994 -0.05815 -0.00044 -3.13519 3.13518 0.00043 3.11838 -0.03391 -0.01665 3.11424 -0.00114 -3.13717 3.13323 -0.00281 -3.12445 0.03494 0.00963 -3.11416 0.00031 3.13739 -3.13300 0.00409 0.00114 -3.13720 3.13711 -0.00123 -0.00031 3.13796 -3.13734 0.00092 3.12312 -0.03976 -0.02162 3.09869 -3.12238 0.01088 0.02231 -3.12762 -0.00043 -3.13871 3.13792 -0.00036 0.00799 3.14052 -3.11235 0.02017 -0.00928 3.13319 3.14077 0.00005 0.00344 3.13850 -3.12899 0.00608 -0.00277 -3.13784 3.13794 0.00287 -0.00004 -0.00012 0.00011 -0.00004 -0.00003 0.00005 0.00000 0.00004 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00003 -0.00005 -0.00002 -0.00003 0.00005 -0.00002 -0.00004 0.00005 -0.00001 -0.00004 0.00000 0.00004 0.00003 0.00000 -0.00003 -0.00005 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00011 -0.00004 -0.00017 -0.00021 0.00002 -0.00001 0.00005 0.00003 0.00006 -0.00001 -0.00002 -0.00003 0.00001 0.00004 0.00000 0.00002 0.00001 -0.00003 0.00011 -0.00002 0.00001 0.00002 0.00002 0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00004 0.00001 0.00000 0.00007 0.00009 -0.00019 -0.00016 0.00006 0.00011 0.00007 -0.00012 0.00014 -0.00008 -0.00011 0.00002 0.00009 0.00008 -0.00003 -0.00004 -0.00008 0.00000 0.00009 0.00000 0.00000 -0.00002 0.00000 -0.00004 0.00004 0.00000 0.00003 -0.00004 0.00003 0.00003 -0.00005 -0.00001 0.00004 -0.00003 0.00002 -0.00002 -0.00001 0.00007 -0.00009 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00025 -0.00034 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-0.00007 0.00016 0.00003 -0.00003 -0.00012 0.00012 0.00003 0.00000 0.00001 0.00013 0.00014 0.00016 0.00034 0.00000 0.00019 -0.00037 -0.00025 -0.00022 -0.00010 -0.00002 -0.00003 0.00008 0.00007 0.00020 0.00011 0.00002 -0.00007 0.00023 0.00015 0.00011 0.00003 -0.00018 -0.00008 -0.00009 0.00001 -0.00004 -0.00014 0.00004 -0.00006 4.13866 3.09270 3.07489 3.57041 2.53883 2.34950 2.36073 2.77489 2.75243 2.68377 2.81565 2.65221 2.81214 2.65234 2.67997 2.06785 2.67976 2.06774 2.65337 2.65579 2.68103 2.06930 2.06933 2.67366 2.07107 2.67158 2.06814 2.67471 2.06857 2.67407 2.06882 2.06979 1.67358 2.04663 1.77753 2.10326 1.94432 1.88770 1.84065 2.16129 2.16369 1.95369 1.91511 2.11754 2.25052 1.91408 2.11776 2.25132 2.17812 2.28880 1.81622 2.18059 2.27872 1.82372 2.05360 2.10603 2.12354 2.05350 2.10664 2.12303 2.06898 2.03559 2.17860 2.11197 2.08829 2.08292 2.11200 2.08835 2.08283 2.03862 2.12367 2.12069 2.04377 2.10801 2.13137 2.10225 2.08055 2.10035 2.09758 2.08474 2.10087 2.10535 2.08941 2.08841 -0.18109 2.06778 -2.15953 0.96315 -2.17541 -0.80370 2.34092 3.12997 -0.00859 -1.58847 1.44284 -0.05026 3.10097 -3.09329 0.05794 0.05711 -3.10149 3.09998 -0.05861 -0.00092 -3.13559 3.13499 0.00032 3.11837 -0.03374 -0.01699 3.11410 -0.00105 -3.13723 3.13367 -0.00251 -3.12442 0.03552 0.00957 -3.11367 0.00037 3.13732 -3.13284 0.00411 0.00111 -3.13732 3.13723 -0.00120 -0.00031 3.13797 -3.13721 0.00107 3.12328 -0.03942 -0.02162 3.09887 -3.12275 0.01063 0.02209 -3.12771 -0.00044 -3.13873 3.13800 -0.00029 0.00819 3.14063 -3.11234 0.02010 -0.00905 3.13335 3.14088 0.00009 0.00326 3.13842 -3.12908 0.00609 -0.00281 -3.13799 3.13797 0.00280 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000020 0.004721 0.000920 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.514365e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 3 4 7 7 8 8 8 9 9 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 2 5 6 14 7 10 11 10 11 9 10 12 11 13 15 22 16 23 17 18 16 24 25 19 26 20 27 21 28 21 29 30 2.1903 1.6367 1.6271 1.8895 1.3435 1.2433 1.2492 1.4683 1.4566 1.4202 1.49 1.4035 1.4881 1.4036 1.4182 1.0943 1.4181 1.0942 1.4041 1.4053 1.4187 1.095 1.095 1.4148 1.0959 1.4138 1.0944 1.4154 1.0946 1.415 1.0948 1.0953 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 2 5 5 6 1 2 2 10 9 9 10 8 8 11 3 3 7 4 4 7 8 8 15 9 9 16 1 1 17 12 12 16 13 13 15 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 6 14 6 14 14 7 10 11 11 10 12 12 11 13 13 7 8 8 7 9 9 15 22 22 16 23 23 17 18 18 16 24 24 15 25 25 19 26 26 20 27 27 21 28 28 21 29 29 20 30 30 95.89 117.2445 101.8642 120.5216 111.4032 108.1437 105.4571 123.8488 123.9517 111.9423 109.7379 121.3263 128.9348 109.6603 121.3393 128.999 124.8113 131.1309 104.0549 124.9345 130.5635 104.4938 117.6615 120.6702 121.6675 117.6573 120.7011 121.641 118.5438 116.6288 124.8271 121.0079 119.647 119.3448 121.0076 119.6531 119.339 116.8004 121.6788 121.5092 117.1011 120.7819 122.1152 120.4528 119.2065 120.3386 120.1799 119.4463 120.3738 120.627 119.7137 119.6582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 5 6 14 2 2 5 5 6 6 1 1 2 2 11 11 2 2 10 10 10 10 12 12 9 9 12 12 9 9 10 10 8 8 13 13 8 8 11 11 8 8 22 22 9 9 23 23 1 1 18 18 1 1 17 17 12 12 24 24 14 14 26 26 14 14 27 27 17 17 28 28 18 18 29 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 2 2 2 14 14 14 14 14 14 7 7 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 7 7 17 18 17 18 17 18 10 11 3 8 3 8 4 9 4 9 11 13 11 13 3 7 3 7 15 22 15 22 4 7 4 7 16 23 16 23 16 24 16 24 15 25 15 25 19 26 19 26 20 27 20 27 13 25 13 25 21 28 21 28 21 29 21 29 20 30 20 30 19 30 19 -10.3659 118.4917 -123.7283 55.2128 -124.6214 -46.03 134.1357 179.3447 -0.4896 -90.9784 82.7224 -2.8855 177.6772 -177.2545 3.3082 3.2515 -177.6937 177.6137 -3.3316 -0.025 -179.6333 179.6327 0.0245 178.6702 -1.9432 -0.954 178.4327 -0.0652 -179.7466 179.5207 -0.1608 -179.018 2.0021 0.5515 -178.4284 0.0179 179.7594 -179.5074 0.2341 0.0651 -179.7485 179.7433 -0.0703 -0.0176 179.7918 -179.7565 0.0529 178.9416 -2.2779 -1.2388 177.5417 -178.8991 0.6234 1.2783 -179.1992 -0.0246 -179.8346 179.7896 -0.0204 0.458 179.9385 -178.3247 1.1558 -0.5315 179.5188 179.9528 0.0031 0.1969 179.823 -179.2777 0.3484 -0.1588 -179.7851 179.7905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2184999999998 AuxInfo=1/0/N:21,19,20,15,16,17,18,12,13,14,8,9,10,11,7,3,4,5,6,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1/rA:30SOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;;;s1;s1;s2;;s8;s3s7s8;s4s7s9;s8;s9;s1;s12;s13s15;s14;s14;s17;s18;s19s20;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.763694 0.000000 3.841771 2.852411 0.000000 3.841424 2.852359 4.637399 0.000000 1.433551 2.586267 4.845078 3.452451 0.000000 1.433543 2.586260 3.453281 4.846458 2.492603 0.000000 2.579697 1.375270 2.378079 2.378088 3.030019 3.031487 0.000000 4.790178 3.589980 2.459437 3.555848 5.168222 4.815249 2.322214 0.000000 4.790096 3.589966 3.555841 2.459441 4.813194 5.170374 2.322217 1.422174 0.000000 3.612153 2.431848 1.194916 3.566019 4.318424 3.548771 1.469693 1.502520 2.391550 0.000000 3.611934 2.431834 3.566038 1.194917 3.547221 4.320087 1.469699 2.391562 1.502521 2.434282 0.000000 6.048443 4.910477 3.168715 4.822834 6.452447 5.878514 3.672654 1.379706 2.440801 2.603539 3.703696 0.000000 6.048324 4.910461 4.822822 3.168728 5.876356 6.454820 3.672662 2.440792 1.379707 3.703683 2.603539 2.850493 0.000000 1.718058 2.543896 4.787581 4.785119 2.613822 2.613723 3.815364 6.063316 6.062721 4.769229 4.767934 7.339075 7.338097 0.000000 7.098149 5.950727 4.549682 5.210626 7.288528 7.049145 4.645787 2.391696 2.774628 3.841947 4.259909 1.414011 2.442256 8.437355 0.000000 7.098098 5.950719 5.210610 4.549696 7.046740 7.291024 4.645788 2.774619 2.391699 4.259898 3.841950 2.442255 1.414010 8.436938 1.391052 0.000000 2.702902 3.314236 5.916423 4.869140 2.983462 3.867100 4.572259 6.872193 6.615359 5.724871 5.181211 8.213235 7.779090 1.400055 9.188906 9.002653 0.000000 2.702903 3.313570 4.872667 5.913907 3.867327 2.983518 4.572585 6.616922 6.872267 5.183301 5.723840 7.781369 8.213006 1.400055 9.004349 9.189523 2.428837 0.000000 4.000729 4.473186 6.922990 6.051466 4.369118 5.013933 5.798528 8.046698 7.828255 6.851863 6.404115 9.369665 8.991118 2.420465 10.374779 10.210004 1.397410 2.801675 0.000000 4.000730 4.472693 6.055712 6.919610 5.014147 4.369113 5.798786 7.829912 8.046436 6.406492 6.850362 8.993676 9.368904 2.420464 10.211751 10.375079 2.801672 1.397413 2.427753 0.000000 4.508811 4.948598 6.980247 6.976122 5.213564 5.213440 6.320260 8.470082 8.469037 7.144376 7.142285 9.718675 9.716855 2.790757 10.839715 10.838918 2.420750 2.420751 1.399594 1.399592 0.000000 6.395874 5.333515 3.050193 5.713354 6.976110 6.012457 4.220009 2.158837 3.437728 2.905259 4.548800 1.091125 3.941602 7.629635 2.185017 3.431478 8.629431 7.890462 9.737570 9.089447 9.942025 0.000000 6.395668 5.333494 5.713347 3.050212 6.010494 6.978437 4.220022 3.437722 2.158837 4.548788 2.905256 3.941603 1.091126 7.627975 3.431479 2.185016 7.887264 8.628350 9.085653 9.735664 9.938893 5.032700 0.000000 8.090552 6.966628 5.305861 6.297797 8.316740 7.938660 5.674923 3.378871 3.866085 4.751851 5.349951 2.164446 3.429239 9.435151 1.091486 2.154972 10.232712 9.935039 11.408348 11.142250 11.824060 2.502613 4.330601 0.000000 8.090470 6.966617 6.297783 5.305875 7.936231 8.319320 5.674926 3.866077 3.378874 5.349941 4.751851 3.429239 2.164444 9.434486 2.154973 1.091488 9.932924 10.233094 11.139953 11.408291 11.822758 4.330602 2.502608 2.481978 0.000000 2.859344 3.426265 6.216376 4.305588 2.610895 4.196325 4.496110 6.783263 6.312439 5.816358 4.824555 8.154861 7.358241 2.170165 8.998522 8.656939 1.096691 3.423384 2.164504 3.898360 3.414995 8.693545 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3.468225 8.141067 9.082315 9.519780 10.326565 10.518193 0.000000 6.158180 5.378248 5.771911 3.037740 5.027675 7.621813 4.241591 3.454466 2.176105 4.554855 2.906726 3.973989 1.094198 6.763674 3.467903 2.199121 6.073930 8.165275 7.050129 8.894960 8.404848 5.068142 0.000000 7.876777 7.043700 5.344603 6.350959 6.729511 8.753896 5.726680 3.411217 3.895441 4.771459 5.365582 2.178683 3.452917 9.289353 1.095026 2.175914 9.176339 10.570613 10.453766 11.682062 11.627117 2.534392 4.364607 0.000000 7.825619 7.040421 6.354525 5.337151 6.544816 9.052519 5.723987 3.895642 3.411196 5.367867 4.770289 3.453003 2.178654 8.820175 2.175861 1.095040 8.352049 10.196107 9.442437 11.087825 10.748300 4.364963 2.533922 2.491919 0.000000 2.973240 3.159225 5.726210 2.214841 3.063905 4.503867 3.486216 5.301969 4.443915 4.870735 3.073698 6.647476 5.218209 2.188361 7.183397 6.576210 1.095943 3.477267 2.196264 3.948914 3.458003 7.405984 5.000792 8.264799 7.323528 0.000000 2.910318 4.502764 6.519547 6.084537 4.254352 2.517312 5.569597 7.578015 7.466033 6.467222 6.241092 8.809657 8.613345 2.178734 9.802736 9.716457 3.469556 1.094412 3.940843 2.200360 3.456997 9.112086 8.776164 10.782440 10.644540 4.363549 0.000000 5.012204 5.373959 8.150981 4.377482 5.353962 6.241241 5.918356 7.774302 6.802148 7.347108 5.458288 9.112187 7.368476 3.397902 9.541188 8.767953 2.170577 3.941448 1.094645 3.450736 2.183309 9.905996 6.896467 10.618094 9.374407 2.521904 5.035431 0.000000 4.987393 6.263277 8.734082 7.163380 6.126634 5.016212 7.346326 9.480544 9.075217 8.496744 7.704661 10.798708 10.067563 3.402721 11.648619 11.321449 3.948133 2.172330 3.451170 1.094765 2.183449 11.246828 9.982676 12.684147 12.152832 5.043644 2.533915 4.355815 0.000000 5.749962 6.586861 9.381061 6.500188 6.530360 6.428170 7.469434 9.546321 8.797874 8.834115 7.389912 10.909567 9.548489 3.860793 11.525712 10.914428 3.445362 3.441335 2.177127 2.176193 1.095287 11.563297 9.204141 12.600489 11.605244 4.361347 4.363151 2.511238 2.510582 0.000000 0.6691864 0.1639323 0.1419033 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 224 224 224 224 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57083 LenC2= 9328 LenP2D= 29599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.04D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 223 223 223 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1365.56634538729 -1365.07085591178 0.495489475517 -1366.02389647492 -0.953040563142 -1366.09626260367 -0.072366128756 -1366.23250279706 -0.136240193383 -1366.26205438362 -0.029551586566 -1366.26422771608 -0.002173332456 -1366.26456652400 -0.000338807924 -1366.26458038758 -0.000013863576 -1366.26458496468 -0.000004577098 -1366.26452909345 0.000055871231 -1366.26452889600 0.000000197445 -1366.26452940270 -0.000000506703 -1366.26452960208 -0.000000199377 -1366.26452965237 -0.000000050290 -1366.26452965320 -0.000000000833 -1366.26452965343 -0.000000000226 -1366.26452965343 0.000000000002 -1366.26452965343 -0.000000000005 -1366.26452965 19 1.363060101380e+03 -6.748701456060e+03 2.249246830099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 402653184 MDV= 11402094 LenX= 11402094 LenY= 11345957 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.84838921e-01 -2.20581502e-03 -1.18228486e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.047164142 -0.000028705 -0.109496728 0.002475877 0.000031206 -0.044969933 -0.028571833 0.069530013 -0.009454096 -0.028605587 -0.069504521 -0.009550438 0.031780308 -0.174024566 0.094552493 0.031440973 0.174079559 0.094595904 0.030329701 0.000001384 -0.015121129 -0.017389960 -0.009446916 -0.000314029 -0.017380316 0.009451354 -0.000286116 0.032480503 -0.071303620 0.016895651 0.032510740 0.071279264 0.016972637 0.010511138 0.011576169 -0.000742854 0.010505840 -0.011581468 -0.000752550 -0.055291187 -0.000056364 -0.030192995 0.004956347 0.016595405 -0.000002838 0.004950630 -0.016598660 -0.000030557 0.009319992 -0.015551562 0.004344541 0.009297926 0.015566031 0.004339223 -0.003616157 -0.006143954 -0.001501606 -0.003622743 0.006141332 -0.001504193 -0.009696698 -0.000009643 -0.006036635 -0.000715948 0.002294409 -0.000135915 -0.000716754 -0.002292803 -0.000140511 0.002593819 0.000582303 -0.000062636 0.002593064 -0.000582717 -0.000064676 0.000633265 0.001132061 0.000606819 0.000633244 -0.001131078 0.000608800 -0.000895953 -0.003107618 -0.000575703 -0.000899039 0.003106614 -0.000578666 -0.002447048 -0.000002907 -0.001401266 0.174079559 0.037863860 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1366.36954889130 -1366.36959028235 -0.000041391049 -1366.36954017111 0.000050111236 -1366.36958892575 -0.000048754638 -1366.36959224884 -0.000003323094 -1366.36959225593 -0.000000007090 -1366.36959229540 -0.000000039468 -1366.36959230632 -0.000000010914 -1366.36959230662 -0.000000000301 -1366.36959230659 0.000000000025 -1366.36959230659 0.000000000003 -1366.36959231 11 1.360861308936e+03 -6.674100740902e+03 2.213884642412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 402653184 MDV= 11402094 LenX= 11402094 LenY= 11345957 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74112 1.22724 0.97916 1.00415 1.16210 0.60821 1.79651 1.79534 1.79806 0.20945 0.20873 0.20985 0.69074 0.68660 0.70074 0.44020 0.30734 0.51281 1.13288 0.85870 0.99606 0.96648 0.92337 1.29252 1.02982 0.22325 0.42812 0.38450 1.13258 0.85906 0.98601 0.85194 1.29263 1.05555 1.00936 0.41647 0.20008 0.34225 1.13253 0.85912 0.97847 0.85894 1.18369 1.17939 1.00726 0.32537 0.32696 0.34517 1.13289 0.85888 0.98334 1.01941 1.05195 1.07165 1.12044 0.40465 0.42189 0.44497 1.13290 0.85884 0.98801 1.01465 1.18427 0.95181 1.10729 0.46529 0.35198 0.43780 1.15943 0.83075 0.84893 0.71359 0.90429 0.98412 1.10241 0.10460 0.12951 0.37116 1.17431 0.81382 0.75300 0.49489 0.91698 0.90090 0.80636 -0.06062 -0.15866 0.18105 1.17430 0.81381 0.75338 0.49205 0.88843 0.93430 0.80255 -0.03154 -0.20941 0.18239 1.17455 0.81387 0.79571 0.22131 0.85593 0.87991 0.74510 0.15703 0.06823 0.15192 1.17455 0.81384 0.79654 0.21758 0.90548 0.82391 0.74879 0.10809 0.10014 0.14515 1.17439 0.81402 0.75666 0.56159 0.89995 0.95147 0.75672 0.06631 0.16007 0.19708 1.17439 0.81402 0.75648 0.55976 0.90369 0.94669 0.75817 0.07750 0.15109 0.20106 1.17449 0.81390 0.75522 0.60153 0.81836 0.87973 0.86212 -0.05340 0.02904 0.18103 1.17444 0.81415 0.76084 0.52766 0.93041 0.90451 0.75802 0.15609 -0.04300 0.22143 1.17444 0.81415 0.76074 0.52688 0.90690 0.93204 0.75420 0.05086 0.08197 0.20288 1.17440 0.81400 0.75983 0.55777 0.97704 0.85774 0.77573 0.15204 0.01100 0.13672 1.17440 0.81407 0.75714 0.54644 0.89172 0.91824 0.80096 -0.06006 0.19509 0.21218 1.17443 0.81415 0.75898 0.52763 0.90428 0.89819 0.79772 -0.05175 0.17749 0.22084 1.17443 0.81416 0.75860 0.52326 0.93379 0.87679 0.79037 0.12216 0.03603 0.17216 1.17445 0.81416 0.76075 0.52483 0.93617 0.87709 0.78094 0.08591 0.07035 0.18572 0.50989 0.21717 0.51032 0.21867 0.51354 0.24236 0.51362 0.24291 0.50003 0.17654 0.50553 0.19886 0.51334 0.24063 0.51339 0.24116 0.51409 0.24616 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O O O N C C C C C C C C C C C C C C H H H H H H H H H 0.921651 -0.235698 -0.145920 -0.196901 -0.510066 -0.492828 -0.148771 0.177969 0.199731 0.136437 0.165910 -0.338272 -0.342841 -0.062020 -0.204561 -0.205064 -0.216283 -0.250179 -0.221961 -0.201748 -0.210376 0.272942 0.271016 0.244102 0.243472 0.323433 0.295605 0.246024 0.245450 0.239749 0.00000 4.55351823e-01 -2.00099958e+00 -5.70434960e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1574 -5.0860 -1.4499 5.4138 -71.0925 -136.8949 -135.7975 -1.7364 5.3119 -0.5094 43.5025 -22.3000 -21.2025 -1.7364 5.3119 -0.5094 35.0253 -199.3025 -32.4434 23.5537 -73.7210 7.8421 22.8308 -47.0303 -24.0093 -7.4476 -5996.7648 -1714.1321 -605.5529 13.6446 212.0562 19.9718 -217.7713 10.5910 -211.1703 -1445.5946 -1478.5866 -382.0301 21.2237 51.6693 55.6410 0 -1366.3695923 4.684E-9 3.629E-5 32.3430181,-16.5794687,-15.7635495,-1.291,3.9492895,-0.3787039 C01 [X(C14H9N1O5S1)] 0.4553518 -2.0009996 -0.570435 @ 0.000071432 -0.000140753 -0.000067101 0.000025454 0.000025828 0.000045250 -0.000040537 0.000052633 0.000018119 0.000009492 -0.000000865 -0.000012041 -0.000083461 0.000060801 -0.000045473 -0.000015430 0.000076145 0.000079947 -0.000085000 -0.000072380 -0.000052312 0.000025092 0.000053989 0.000041788 -0.000019336 0.000027938 -0.000029007 0.000079694 -0.000059937 -0.000012692 -0.000015605 0.000012799 0.000067728 0.000002079 -0.000028121 0.000008792 -0.000001788 -0.000005368 -0.000021960 0.000082801 -0.000026996 0.000005936 0.000001616 0.000010670 0.000003720 -0.000003911 0.000005619 0.000000744 -0.000009170 0.000040706 -0.000000978 -0.000061586 -0.000000973 0.000012017 -0.000012365 -0.000022945 -0.000014383 0.000025112 0.000016983 0.000001522 0.000011892 -0.000011112 -0.000015626 -0.000006937 0.000005188 0.000008202 0.000000034 0.000003036 -0.000004602 0.000002096 -0.000004461 -0.000000662 0.000005410 0.000002110 -0.000003760 0.000011291 -0.000009078 -0.000002562 0.000004080 -0.000007874 0.000007588 0.000003812 0.000003499 -0.000008368 -0.000005928 -0.000006816 -0.000004015 -0.000000332 -0.000000264 -0.000005811 294.2184999999998 AuxInfo=1/0/N:15,16,12,13,8,9,10,11,7,3,4,2;21,19,20,17,18,14,5,6,1/E:(1,2)(3,4)(5,6)(7,8)(10,11);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:30S3O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1;s1;s2;;s8;s3s7s8;s4s7s9;s8;s9;s1;s12;s13s15;s14;s14;s17;s18;s19s20;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000278068 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H9NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2184999999998 0 1 AuxInfo=1/0/N:15,16,12,13,8,9,10,11,7,3,4,2;21,19,20,17,18,14,5,6,1/E:(1,2)(3,4)(5,6)(7,8)(10,11);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:30S3O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1;s1;s2;;s8;s3s7s8;s4s7s9;s8;s9;s1;s12;s13s15;s14;s14;s17;s18;s19s20;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20441.inp" -scrdir="/scratch/" chk=000278068-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000051 0.027616 0.010997 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.365254e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1732.9852088188 236 552 236 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2184999999998 AuxInfo=1/0/N:15,16,12,13,8,9,10,11,7,3,4,2;21,19,20,17,18,14,5,6,1/E:(1,2)(3,4)(5,6)(7,8)(10,11);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:30S3O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1;s1;s2;;s8;s3s7s8;s4s7s9;s8;s9;s1;s12;s13s15;s14;s14;s17;s18;s19s20;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.190267 0.000000 3.969628 2.928472 0.000000 3.783853 2.924296 4.748300 0.000000 1.636695 2.865618 3.942904 3.307839 0.000000 1.627142 3.272286 4.322021 5.378011 2.833968 0.000000 2.858472 1.343523 2.405417 2.401270 2.749188 4.049954 0.000000 4.686855 3.634010 2.490557 3.598095 3.881717 5.670905 2.332122 0.000000 4.637683 3.630397 3.596699 2.488582 3.697213 5.932010 2.328331 1.420155 0.000000 3.683384 2.481680 1.243262 3.618394 3.352868 4.486987 1.468341 1.490009 2.380383 0.000000 3.575164 2.472341 3.610205 1.249240 2.974577 5.030139 1.456557 2.377710 1.488149 2.424035 0.000000 5.916568 4.976623 3.193633 4.883751 4.995743 6.740974 3.711459 1.403496 2.461544 2.611192 3.713048 0.000000 5.837249 4.971248 4.884014 3.186952 4.703096 7.181978 3.706644 2.461751 1.403554 3.715737 2.610251 2.879844 0.000000 1.889486 3.173184 5.665115 4.001716 2.916509 2.851760 4.047220 6.100905 5.690187 5.226755 4.364892 7.424641 6.730680 0.000000 6.893355 6.019477 4.582215 5.261936 5.770825 7.861857 4.688506 2.414357 2.800566 3.849961 4.271489 1.418180 2.469121 8.248063 0.000000 6.860010 6.017260 5.265287 4.576170 5.648471 8.051995 4.686603 2.800755 2.414252 4.273739 3.848390 2.469228 1.418062 7.949325 1.418742 0.000000 2.842036 3.487625 6.175417 3.271260 3.347329 4.139281 4.129203 6.110623 5.394910 5.486478 4.005593 7.466226 6.248504 1.404125 8.102268 7.577572 0.000000 2.815205 4.248692 6.613995 5.391069 4.034820 3.039944 5.278011 7.359459 7.051860 6.363773 5.738700 8.656746 8.120736 1.405323 9.548842 9.314013 2.490050 0.000000 4.148941 4.770814 7.550405 4.333549 4.697865 5.250823 5.469053 7.453046 6.639290 6.863130 5.246826 8.810464 7.373411 2.400986 9.375558 8.743221 1.414823 2.846845 0.000000 4.132308 5.346863 7.909225 6.076727 5.204896 4.448436 6.371370 8.495099 8.028386 7.574803 6.649651 9.827681 8.996736 2.404974 10.635726 10.267102 2.853374 1.413770 2.458947 0.000000 4.654711 5.559213 8.313419 5.637750 5.471243 5.373506 6.448534 8.533050 7.848950 7.786146 6.441893 9.892854 8.668301 2.765508 10.556240 10.011859 2.456627 2.452037 1.415410 1.415038 0.000000 6.289442 5.386634 3.046770 5.772843 5.501496 6.875898 4.248685 2.175772 3.454154 2.906222 4.551833 1.094254 3.974040 7.938960 2.199553 3.468225 8.141067 9.082314 9.519779 10.326565 10.518193 0.000000 6.158180 5.378248 5.771911 3.037739 5.027676 7.621813 4.241591 3.454467 2.176105 4.554855 2.906726 3.973989 1.094198 6.763674 3.467903 2.199122 6.073930 8.165275 7.050128 8.894961 8.404848 5.068142 0.000000 7.876777 7.043700 5.344603 6.350958 6.729511 8.753896 5.726680 3.411218 3.895441 4.771459 5.365582 2.178683 3.452917 9.289353 1.095026 2.175913 9.176339 10.570613 10.453766 11.682062 11.627117 2.534393 4.364607 0.000000 7.825619 7.040421 6.354524 5.337151 6.544816 9.052519 5.723987 3.895642 3.411196 5.367867 4.770289 3.453003 2.178654 8.820175 2.175861 1.095039 8.352049 10.196107 9.442437 11.087825 10.748299 4.364963 2.533922 2.491918 0.000000 2.973240 3.159225 5.726210 2.214841 3.063905 4.503866 3.486216 5.301969 4.443915 4.870735 3.073698 6.647475 5.218208 2.188361 7.183397 6.576210 1.095943 3.477267 2.196264 3.948914 3.458003 7.405984 5.000792 8.264799 7.323528 0.000000 2.910318 4.502764 6.519547 6.084537 4.254352 2.517313 5.569597 7.578015 7.466033 6.467222 6.241093 8.809657 8.613345 2.178734 9.802736 9.716457 3.469556 1.094412 3.940843 2.200360 3.456996 9.112086 8.776164 10.782440 10.644540 4.363549 0.000000 5.012203 5.373958 8.150980 4.377482 5.353962 6.241240 5.918355 7.774302 6.802148 7.347108 5.458289 9.112187 7.368476 3.397901 9.541187 8.767954 2.170576 3.941447 1.094644 3.450735 2.183308 9.905995 6.896467 10.618094 9.374407 2.521904 5.035430 0.000000 4.987393 6.263277 8.734082 7.163381 6.126635 5.016213 7.346327 9.480544 9.075217 8.496744 7.704662 10.798708 10.067564 3.402721 11.648619 11.321450 3.948133 2.172331 3.451171 1.094765 2.183450 11.246828 9.982677 12.684148 12.152833 5.043644 2.533915 4.355815 0.000000 5.749962 6.586861 9.381061 6.500189 6.530360 6.428171 7.469434 9.546321 8.797874 8.834115 7.389912 10.909567 9.548489 3.860794 11.525711 10.914429 3.445362 3.441335 2.177128 2.176193 1.095287 11.563297 9.204141 12.600489 11.605244 4.361347 4.363151 2.511238 2.510582 0.000000 C14H9NO5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2184999999998 AuxInfo=1/0/N:15,16,12,13,8,9,10,11,7,3,4,2;21,19,20,17,18,14,5,6,1/E:(1,2)(3,4)(5,6)(7,8)(10,11);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:30S3O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s1;s1;s2;;s8;s3s7s8;s4s7s9;s8;s9;s1;s12;s13s15;s14;s14;s17;s18;s19s20;s12;s13;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6691864 0.1639323 0.1419033 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 57083 LenC2= 9328 LenP2D= 29599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.04D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 223 225 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1365.64009494050 -1364.72754159339 0.912553347111 -1365.51904926189 -0.791507668501 -1362.77660864378 2.742440618112 -1366.20710795844 -3.430499314657 -1366.29359437047 -0.086486412032 -1366.32894568436 -0.035351313889 -1366.35968316585 -0.030737481497 -1366.36820512196 -0.008521956108 -1366.36939291024 -0.001187788277 -1366.36952686448 -0.000133954243 -1366.36954533809 -0.000018473608 -1366.36954657440 -0.000001236313 -1366.36959043647 -0.000043862068 -1366.36958822367 0.000002212802 -1366.36959063245 -0.000002408780 -1366.36959065933 -0.000000026882 -1366.36959089090 -0.000000231568 -1366.36959093313 -0.000000042231 -1366.36959094017 -0.000000007034 -1366.36959094085 -0.000000000684 -1366.36959094094 -0.000000000084 -1366.36959094087 0.000000000066 -1366.36959094 23 1.360861121594e+03 -6.674100203579e+03 2.213884282225e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907383. IVT= 188914 IEndB= 188914 NGot= 402653184 MDV= 11401710 LenX= 11401710 LenY= 11345573 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727701. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.33D-14 1.08D-09 XBig12= 1.49D+03 2.22D+01. AX will form 90 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 90 vectors produced by pass 1 Test12= 1.33D-14 1.08D-09 XBig12= 6.49D+02 4.78D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 90 vectors produced by pass 2 Test12= 1.33D-14 1.08D-09 XBig12= 3.69D+00 3.19D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 90 vectors produced by pass 3 Test12= 1.33D-14 1.08D-09 XBig12= 4.94D-03 6.00D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 83 vectors produced by pass 4 Test12= 1.33D-14 1.08D-09 XBig12= 1.26D-06 1.04D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 24 vectors produced by pass 5 Test12= 1.33D-14 1.08D-09 XBig12= 1.22D-10 9.31D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.08D-09 XBig12= 3.33D-14 2.20D-08. 1 vectors produced by pass 7 Test12= 1.33D-14 1.08D-09 XBig12= 9.43D-17 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 471 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.630 7.518 214.743 6.136 -1.334 102.853 744.348 87.033 610.462 -38.299 -25.000 297.335 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2197.800S 2018-03-25T20:52:50.000+02:00 -88.28481 -18.83818 -18.79355 -18.79171 -18.79159 -18.79016 -14.12232 -10.04734 -10.04426 -9.97550 -9.95942 -9.95892 -9.95153 -9.95106 -9.95026 -9.94994 -9.94501 -9.94049 -9.93911 -9.93846 -9.93751 -7.87799 -5.89875 -5.89630 -5.89330 -1.04924 -0.99282 -0.98581 -0.97503 -0.89677 -0.85816 -0.81518 -0.80238 -0.72652 -0.72509 -0.71211 -0.71008 -0.64259 -0.63990 -0.59893 -0.58073 -0.57818 -0.55676 -0.53696 -0.50040 -0.48841 -0.48389 -0.46181 -0.45232 -0.44282 -0.44018 -0.43102 -0.42616 -0.41954 -0.41238 -0.40754 -0.40374 -0.39759 -0.39663 -0.37593 -0.36504 -0.36203 -0.35386 -0.34833 -0.34776 -0.33595 -0.32397 -0.28281 -0.27285 -0.27051 -0.26915 -0.26649 -0.26453 -0.26284 -0.25711 -0.25400 -0.23599 -0.23364 -0.16483 -0.13920 -0.09079 -0.08852 -0.06814 -0.04846 -0.03459 -0.00813 0.00038 0.00635 0.05335 0.07208 0.07808 0.08545 0.09593 0.10061 0.10385 0.11194 0.11847 0.11942 0.12312 0.14188 0.14696 0.15200 0.17542 0.17852 0.19309 0.19833 0.20058 0.21182 0.22827 0.23563 0.24630 0.24953 0.25231 0.25412 0.26520 0.27391 0.27672 0.28765 0.29750 0.30260 0.30983 0.31103 0.31280 0.32592 0.32898 0.33397 0.33645 0.33869 0.34611 0.35412 0.36463 0.36660 0.37648 0.37740 0.38296 0.38872 0.39081 0.40065 0.40381 0.41091 0.41678 0.42193 0.43106 0.43832 0.45374 0.45984 0.46481 0.47919 0.50329 0.51941 0.52194 0.52930 0.55721 0.56551 0.57034 0.58112 0.58801 0.58908 0.60290 0.61015 0.63172 0.63464 0.63999 0.64601 0.66072 0.67693 0.69210 0.69419 0.71529 0.74597 0.75414 0.76947 0.77722 0.77953 0.79898 0.80956 0.83350 0.85138 0.87417 0.87975 0.89319 0.89747 0.90272 0.90658 0.93022 0.93337 0.94692 0.96964 0.97722 0.98943 0.99419 1.03101 1.05237 1.07496 1.10358 1.10873 1.11907 1.14740 1.17775 1.18414 1.25234 1.25640 1.34689 1.36465 1.39421 1.42712 1.45127 1.48969 1.66181 1.69562 1.73603 5.04807 5.09299 5.16390 7.34220 22.21914 22.24926 22.45061 22.50047 22.51708 22.52648 22.54381 22.54925 22.60372 22.64344 22.64682 22.65685 22.74747 22.75074 31.41428 41.37361 41.40923 41.48703 41.51520 41.53873 191.57545 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O O O N C C C C C C C C C C C C C C H H H H H H H H H 0.921811 -0.235723 -0.145893 -0.196970 -0.510087 -0.492866 -0.148780 0.177947 0.199648 0.136419 0.166005 -0.338235 -0.342905 -0.062167 -0.204532 -0.205051 -0.216182 -0.250216 -0.221952 -0.201773 -0.210371 0.272960 0.271047 0.244096 0.243463 0.323442 0.295641 0.246020 0.245461 0.239743 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O O N C C C C C C C C C C C C C C 0.921811 -0.235723 -0.145893 -0.196970 -0.510087 -0.492866 -0.148780 0.177947 0.199648 0.136419 0.166005 -0.065275 -0.071858 -0.062167 0.039564 0.038412 0.107260 0.045426 0.024068 0.043688 0.029371 0.00000 -4.88942889e-01 -2.06859652e+00 -1.36472153e-01 3.75630256e+02 7.51787593e+00 2.14742841e+02 6.13586842e+00 -1.33433516e+00 1.02853456e+02 -4.7727 -1.6532 -0.0012 -0.0010 0.0015 2.3448 23.9840 37.2337 50.8719 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9699 37.2253 50.8415 55.8355 72.0740 112.5150 125.3176 138.9026 146.2417 175.5127 183.1023 238.4438 242.5531 266.9587 303.7523 321.2374 325.4162 376.7190 400.6922 403.8752 416.3095 430.1653 449.2136 491.1622 504.7196 508.5289 566.5045 599.7965 649.1057 651.6310 683.3860 688.6204 693.6707 697.7750 758.6699 777.6090 792.3067 797.7750 849.0902 855.1691 908.2558 925.9983 940.5380 961.7657 968.9110 977.2866 987.7440 996.9017 1004.2233 1006.1527 1010.0459 1021.0282 1041.2301 1080.9851 1083.0420 1172.9895 1173.7676 1175.6165 1188.7348 1220.8541 1236.8947 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