Gaussian 09 GINC-KIMIK2035 CBGUSER 000262066 EM64L-G09RevD.01 7-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 286.2410999999998 0 1 AuxInfo=1/0/N:12,8,20,18,19,6,16,17,14,10,11,21,15,7,13,9,5,3,4,2,1/E:(4,5)(7,8)(18,19)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.1,18.1,19.1/rA:36SOO1O1N1CC3CC3C3C3CC3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s6;s2s7;s7;s9;s8;s1;s10;s11s14;s13;s13;s16;s17;s18s19;s5s15;s6;s6;s8;s8;s10;s11;s12;s12;s12;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13019.inp" -scrdir="/scratch/" chk=000262066.chk nprocshared=4 mem=7GB #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 000262066 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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 R33 R34 R35 R36 R37 1 1 1 1 2 5 6 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 2 3 4 13 9 21 7 8 22 23 9 10 12 24 25 11 14 26 15 27 28 29 30 16 17 15 31 21 18 32 19 33 20 34 20 35 36 1.7243 1.4376 1.434 1.7132 1.3749 1.1562 1.4999 1.5381 1.1085 1.1117 1.4156 1.3998 1.5257 1.109 1.1075 1.3988 1.3979 1.0912 1.4027 1.0974 1.096 1.0959 1.0962 1.4006 1.4005 1.4029 1.0899 1.4354 1.3969 1.0963 1.3973 1.0963 1.3998 1.0898 1.3994 1.0899 1.0917 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 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 2 3 3 4 1 7 7 7 8 8 22 6 6 9 6 6 6 12 12 24 2 2 7 7 7 14 9 9 15 8 8 8 28 28 29 1 1 16 10 10 15 11 11 14 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 2 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 3 4 13 4 13 13 9 8 22 23 22 23 23 9 10 10 12 24 25 24 25 25 7 11 11 14 26 26 15 27 27 28 29 30 29 30 30 16 17 17 15 31 31 14 21 21 18 32 32 19 33 33 20 34 34 20 35 35 19 36 36 105.7629 105.3453 97.4883 121.2972 111.8177 111.8441 120.7894 110.9678 110.4351 109.8958 110.2403 109.5757 105.5868 121.0481 121.158 117.7923 111.6039 109.2677 109.87 110.0343 109.9845 105.9197 116.38 121.3238 122.1881 121.2012 119.3876 119.4109 118.3055 121.084 120.6103 111.7556 111.6741 111.0614 107.4132 107.3416 107.3587 119.9003 119.88 120.2196 119.7027 120.0997 120.1976 120.8094 119.5426 119.6474 119.8753 120.2273 119.896 119.8616 120.2805 119.8567 119.8859 120.0079 120.1061 119.8949 119.973 120.1321 120.2625 119.8649 119.8726 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 A62 A63 5 5 21 21 15 15 3 3 -1 -2 180.2798 estimate D2E/DX2|estimate D2E/DX2 179.9108 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 D76 D77 D78 D79 D80 D81 D82 D83 3 4 13 2 2 3 3 4 4 1 1 8 8 22 22 23 23 7 7 7 22 22 22 23 23 23 6 6 10 10 6 6 9 9 6 6 6 24 24 24 25 25 25 2 2 7 7 7 7 26 26 9 9 27 27 1 1 17 17 1 1 16 16 10 10 31 31 13 13 32 32 13 13 33 33 16 16 34 34 17 17 35 35 1 1 1 1 1 1 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 2 2 2 13 13 13 13 13 13 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 9 9 16 17 16 17 16 17 7 11 9 10 9 10 9 10 12 24 25 12 24 25 12 24 25 2 11 2 11 14 26 14 26 28 29 30 28 29 30 28 29 30 15 27 15 27 15 31 15 31 14 21 14 21 18 32 18 32 19 33 19 33 11 21 11 21 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 36 58.3856 -71.1972 173.6377 91.6909 -88.2894 -157.9591 22.0606 -18.2013 161.8184 135.7406 -47.9592 94.4032 -85.1392 -143.0384 37.4192 -26.9478 153.5098 177.9944 -60.0838 55.72 55.3232 177.2449 -66.9513 -60.4667 61.455 177.2588 -3.3735 -179.639 176.1839 -0.0816 179.8467 -0.3356 0.2898 -179.8924 -60.4602 59.8928 179.6998 178.0613 -61.5857 58.2213 61.7484 -177.8986 -58.0916 -176.235 3.631 -0.1518 179.7142 -0.2611 179.7004 179.9212 -0.1173 0.1847 179.8911 -179.682 0.0245 -179.9723 0.4587 0.0079 -179.5612 179.9645 -0.4421 -0.0157 179.5777 0.0162 -179.69 -179.9452 0.3487 0.0719 -179.9027 179.6424 -0.3323 -0.0563 179.9511 -179.6515 0.3559 -0.1444 179.9185 179.8302 -0.1069 0.1366 -179.9263 -179.8708 0.0663 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|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-06 193 216 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 11216 LenP2D= 34984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.02D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00314 0.00426 0.00808 0.01321 0.01474 0.01550 0.01879 0.01958 0.02050 0.02053 0.02078 0.02084 0.02088 0.02094 0.02096 0.02101 0.02102 0.02105 0.02108 0.02113 0.02115 0.02160 0.02304 0.03603 0.04158 0.04649 0.04859 0.05430 0.05534 0.05555 0.05605 0.08220 0.09139 0.09414 0.10958 0.12107 0.12777 0.12898 0.15483 0.15797 0.15974 0.15990 0.15997 0.16000 0.16001 0.16001 0.16014 0.16016 0.16071 0.16144 0.18558 0.19951 0.21082 0.21988 0.22013 0.22393 0.22523 0.23638 0.23856 0.24454 0.24843 0.25189 0.25462 0.26037 0.27840 0.28349 0.28965 0.30156 0.32438 0.32679 0.32824 0.32878 0.33093 0.34018 0.34091 0.34101 0.34131 0.34159 0.34424 0.34655 0.34675 0.34819 0.34836 0.34929 0.40669 0.41370 0.41442 0.41885 0.41982 0.44719 0.45210 0.45522 0.45670 0.45795 0.46021 0.46138 0.48101 0.49911 0.62677 1.01190 1.29520 RFO step: Lambda=-2.59156340D-08. 1 2 0.00133509 0.00000095 0.00000067 0.00000003 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 R33 R34 R35 R36 R37 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D76 D77 D78 D79 D80 D81 D82 D83 3.82775 3.06986 3.07206 3.54523 2.62252 2.26010 2.86099 2.94371 2.09142 2.08987 2.71220 2.67553 2.91488 2.09039 2.09359 2.68014 2.66442 2.07069 2.67559 2.06645 2.09080 2.09041 2.08870 2.65345 2.65384 2.69214 2.06825 2.72113 2.67205 2.06800 2.67159 2.06798 2.67404 2.06851 2.67460 2.06844 2.06948 1.87536 1.91309 1.67941 2.10717 1.92518 1.91477 2.01250 1.96089 1.91195 1.91854 1.90277 1.89384 1.87370 2.10999 2.12533 2.04730 1.95203 1.89450 1.90904 1.92168 1.91841 1.86601 2.08762 2.07423 2.12036 2.12718 2.07412 2.08183 2.09138 2.07925 2.11254 1.94219 1.93732 1.93900 1.87872 1.88100 1.88298 2.05431 2.05599 2.17284 2.09623 2.10238 2.08454 2.08336 2.10243 2.09739 2.04588 2.10864 2.12850 2.04605 2.11075 2.12621 2.09784 2.08645 2.09890 2.09767 2.08630 2.09922 2.10607 2.08859 2.08852 3.14625 3.14068 0.91329 -1.40618 2.89581 1.62871 -1.52285 -2.71327 0.41835 -0.35110 2.78053 1.71899 -1.46947 1.34258 -1.76215 -2.82307 0.35538 -0.76821 2.41024 3.13967 -1.01990 1.01021 1.01688 3.14050 -1.11257 -1.01859 1.10503 3.13514 -0.05115 3.13860 3.05518 -0.03826 3.12925 -0.02402 0.02326 -3.13002 -1.04943 1.04255 3.13778 3.12587 -1.06535 1.02988 1.07465 -3.11656 -1.02133 -3.06224 0.07487 0.03156 -3.11452 -0.00167 3.13167 -3.13153 0.00180 -0.00867 3.12919 3.13749 -0.00783 3.12900 0.00658 -0.00190 -3.12431 -3.12883 -0.00650 0.00206 3.12438 -0.00608 3.13923 -3.13951 0.00581 0.00410 -3.13700 3.12629 -0.01481 -0.00444 3.13731 -3.12658 0.01517 -0.00668 3.14053 3.13442 -0.00155 0.00685 -3.14036 -3.13489 0.00108 0.00000 0.00001 -0.00004 -0.00003 0.00000 0.00004 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00000 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 0.00000 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 -0.00005 0.00006 -0.00003 -0.00002 -0.00013 0.00002 0.00002 -0.00001 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00007 0.00001 0.00001 -0.00004 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00018 0.00015 0.00021 0.00003 -0.00008 -0.00008 0.00008 -0.00023 0.00002 0.00011 0.00006 0.00007 -0.00002 -0.00002 -0.00003 0.00004 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00013 -0.00005 -0.00007 0.00001 -0.00002 0.00001 0.00004 -0.00008 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00005 -0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00018 -0.00021 0.00013 0.00012 0.00008 -0.00001 -0.00003 -0.00013 -0.00016 -0.00024 -0.00026 -0.00054 -0.00055 0.00140 0.00165 0.00133 0.00159 0.00138 0.00164 -0.00011 -0.00009 -0.00015 -0.00003 -0.00001 -0.00007 -0.00007 -0.00005 -0.00011 0.00011 0.00011 -0.00014 -0.00014 -0.00023 -0.00025 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00005 0.00003 0.00004 0.00016 0.00013 0.00017 0.00013 0.00006 0.00001 0.00009 0.00003 -0.00008 -0.00003 -0.00004 0.00000 0.00001 -0.00003 0.00004 0.00000 0.00001 0.00003 -0.00002 0.00000 -0.00004 -0.00008 0.00002 -0.00003 -0.00004 -0.00003 0.00000 0.00001 0.00001 0.00004 -0.00001 0.00002 0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00005 0.00000 0.00013 -0.00002 -0.00006 -0.00008 0.00001 0.00001 -0.00003 0.00007 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00004 -0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00005 -0.00002 0.00000 -0.00004 0.00001 -0.00010 0.00004 0.00000 -0.00001 -0.00003 0.00010 0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00004 -0.00006 0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 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-0.00002 -0.00005 -0.00016 -0.00017 -0.00019 0.00000 0.00030 -0.00044 -0.00014 -0.00034 -0.00041 0.00010 0.00002 0.00007 0.00003 0.00004 0.00006 0.00002 0.00003 0.00008 0.00004 0.00005 0.00040 0.00031 0.00010 0.00002 -0.00002 0.00001 0.00005 0.00008 -0.00002 -0.00010 0.00006 -0.00002 -0.00025 -0.00007 -0.00015 0.00003 0.00022 0.00011 0.00013 0.00001 -0.00002 0.00006 -0.00005 0.00003 0.00012 0.00011 -0.00006 -0.00008 -0.00007 -0.00010 0.00005 0.00002 -0.00007 0.00001 -0.00006 0.00003 0.00005 -0.00004 0.00008 -0.00001 3.82783 3.06990 3.07197 3.54512 2.62241 2.26013 2.86098 2.94377 2.09142 2.08980 2.71219 2.67553 2.91487 2.09042 2.09359 2.68021 2.66440 2.07070 2.67555 2.06646 2.09079 2.09041 2.08869 2.65347 2.65387 2.69219 2.06825 2.72110 2.67204 2.06800 2.67156 2.06799 2.67404 2.06851 2.67459 2.06844 2.06948 1.87519 1.91325 1.67967 2.10717 1.92510 1.91465 2.01260 1.96056 1.91202 1.91865 1.90282 1.89388 1.87378 2.10999 2.12529 2.04734 1.95206 1.89451 1.90902 1.92166 1.91843 1.86599 2.08769 2.07420 2.12030 2.12718 2.07411 2.08184 2.09141 2.07919 2.11258 1.94215 1.93730 1.93900 1.87872 1.88104 1.88300 2.05435 2.05600 2.17278 2.09623 2.10240 2.08453 2.08335 2.10244 2.09739 2.04591 2.10861 2.12850 2.04609 2.11068 2.12625 2.09785 2.08643 2.09890 2.09767 2.08629 2.09922 2.10605 2.08860 2.08852 3.14652 3.14053 0.91327 -1.40620 2.89576 1.62864 -1.52301 -2.71345 0.41809 -0.35144 2.78010 1.71870 -1.47006 1.34417 -1.76011 -2.82159 0.35732 -0.76653 2.41238 3.13956 -1.02002 1.01007 1.01687 3.14048 -1.11262 -1.01875 1.10486 3.13495 -0.05115 3.13889 3.05474 -0.03840 3.12891 -0.02443 0.02335 -3.12999 -1.04935 1.04258 3.13782 3.12593 -1.06532 1.02991 1.07473 -3.11652 -1.02128 -3.06184 0.07518 0.03166 -3.11450 -0.00169 3.13168 -3.13148 0.00189 -0.00869 3.12908 3.13756 -0.00785 3.12875 0.00652 -0.00205 -3.12429 -3.12860 -0.00639 0.00219 3.12440 -0.00610 3.13929 -3.13955 0.00584 0.00423 -3.13689 3.12623 -0.01489 -0.00451 3.13721 -3.12653 0.01519 -0.00675 3.14055 3.13436 -0.00152 0.00690 -3.14040 -3.13482 0.00107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.006700 0.001335 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.683905e-08 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 R33 R34 R35 R36 R37 1 1 1 1 2 5 6 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 2 3 4 13 9 21 7 8 22 23 9 10 12 24 25 11 14 26 15 27 28 29 30 16 17 15 31 21 18 32 19 33 20 34 20 35 36 2.0256 1.6245 1.6257 1.8761 1.3878 1.196 1.514 1.5577 1.1067 1.1059 1.4352 1.4158 1.5425 1.1062 1.1079 1.4183 1.41 1.0958 1.4159 1.0935 1.1064 1.1062 1.1053 1.4041 1.4044 1.4246 1.0945 1.44 1.414 1.0943 1.4137 1.0943 1.415 1.0946 1.4153 1.0946 1.0951 -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 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 2 3 3 4 1 7 7 7 8 8 22 6 6 9 6 6 6 12 12 24 2 2 7 7 7 14 9 9 15 8 8 8 28 28 29 1 1 16 10 10 15 11 11 14 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 2 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 3 4 13 4 13 13 9 8 22 23 22 23 23 9 10 10 12 24 25 24 25 25 7 11 11 14 26 26 15 27 27 28 29 30 29 30 30 16 17 17 15 31 31 14 21 21 18 32 32 19 33 33 20 34 34 20 35 35 19 36 36 107.4505 109.6117 96.2232 120.7317 110.3048 109.7083 115.3079 112.3506 109.5468 109.9243 109.0205 108.509 107.3551 120.8936 121.7727 117.3018 111.8433 108.5468 109.3801 110.1044 109.9167 106.9144 119.6119 118.8444 121.4875 121.8782 118.8385 119.28 119.8274 119.1322 121.0398 111.2791 111.0003 111.0965 107.6428 107.7734 107.8869 117.7031 117.7994 124.4948 120.1053 120.4577 119.4352 119.3675 120.4604 120.1718 117.22 120.8164 121.9541 117.2301 120.9373 121.8231 120.1976 119.5446 120.2579 120.1875 119.5363 120.2762 120.6687 119.6674 119.6631 -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 A62 5 21 15 3 -1 180.2668 -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 D75 D76 D77 D78 D79 D80 D81 D82 3 4 13 2 2 3 3 4 4 1 1 8 8 22 22 23 23 7 7 7 22 22 22 23 23 23 6 6 10 10 6 6 9 9 6 6 6 24 24 24 25 25 25 2 2 7 7 7 7 26 26 9 9 27 27 1 1 17 17 1 1 16 16 10 10 31 31 13 13 32 32 13 13 33 33 16 16 34 34 17 17 35 1 1 1 1 1 1 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 2 2 2 13 13 13 13 13 13 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 9 9 16 17 16 17 16 17 7 11 9 10 9 10 9 10 12 24 25 12 24 25 12 24 25 2 11 2 11 14 26 14 26 28 29 30 28 29 30 28 29 30 15 27 15 27 15 31 15 31 14 21 14 21 18 32 18 32 19 33 19 33 11 21 11 21 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 52.3277 -80.5681 165.9177 93.3182 -87.2527 -155.4591 23.9699 -20.1165 159.3126 98.4911 -84.1946 76.924 -100.964 -161.7499 20.362 -44.0151 138.0968 179.8899 -58.4357 57.881 58.2631 179.9375 -63.7458 -58.361 63.3134 179.6301 -2.9305 179.8283 175.049 -2.1922 179.2929 -1.3762 1.3324 -179.3367 -60.1277 59.7335 179.7813 179.099 -61.0398 59.0081 61.5729 -178.5659 -58.5181 -175.4534 4.2895 1.8085 -178.4486 -0.0956 179.4313 -179.4236 0.1033 -0.497 179.2892 179.7652 -0.4487 179.2786 0.3772 -0.1086 -179.0101 -179.2685 -0.3726 0.1182 179.014 -0.3486 179.8646 -179.8804 0.3328 0.2352 -179.7369 179.1232 -0.8488 -0.2543 179.7545 -179.1397 0.8692 -0.3828 179.9393 179.5891 -0.0889 0.3927 -179.9294 -179.6162 -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|-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 0 0 0 0 0 0 286.2410999999998 AuxInfo=1/0/N:12,8,20,18,19,6,16,17,14,10,11,21,15,7,13,9,5,3,4,2,1/E:(4,5)(7,8)(18,19)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.1,18.1,19.1/rA:36SOO1O1N1CC3CC3C3C3CC3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s6;s2s7;s7;s9;s8;s1;s10;s11s14;s13;s13;s16;s17;s18s19;s5s15;s6;s6;s8;s8;s10;s11;s12;s12;s12;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.724327 0.000000 1.437614 2.527225 0.000000 1.433956 2.517582 2.502947 0.000000 6.340180 5.910052 5.523328 6.776647 0.000000 4.260550 2.801613 5.227794 4.271878 6.909559 0.000000 3.850444 2.371532 4.462422 4.015491 5.409712 1.499869 0.000000 5.106707 3.488861 5.999579 5.424264 7.591003 1.538150 2.503322 0.000000 2.700173 1.374933 3.088844 3.183885 4.831832 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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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74093 1.22753 0.97530 1.00568 1.16940 0.34207 1.80027 1.79893 1.80006 0.20816 0.20834 0.20774 0.75548 0.73227 0.74904 0.51343 0.36233 0.29744 1.13235 0.85927 0.93718 0.94829 1.03380 1.18465 1.22381 0.26929 0.42495 0.46926 1.13251 0.85903 0.95808 1.02354 1.20003 1.01663 1.20138 0.42665 0.28538 0.42401 1.13254 0.85900 0.96200 1.01529 1.23223 1.20248 0.97711 0.44447 0.42382 0.25527 1.16035 0.82967 0.94600 0.74035 0.91011 0.99575 0.83907 0.18834 0.16898 0.21694 1.17423 0.81416 0.72118 0.68810 0.92134 0.88043 0.88710 0.18986 0.10677 0.13177 1.17438 0.81384 0.75993 0.39288 0.92884 0.90711 0.75838 -0.12257 -0.16306 0.18311 1.17430 0.81427 0.72742 0.59978 0.90945 0.87942 0.86867 0.16733 0.09920 0.12490 1.17436 0.81380 0.76939 0.31767 0.75190 0.96889 0.84532 -0.02095 -0.01986 0.18756 1.17435 0.81400 0.75270 0.53566 0.92293 0.93934 0.77045 0.02269 0.19712 0.24300 1.17430 0.81388 0.74725 0.60928 0.91806 0.95274 0.77298 0.05682 0.22402 0.22568 1.17422 0.81435 0.72673 0.67442 0.90842 0.88911 0.92338 0.20194 0.15956 0.22827 1.17418 0.81390 0.75173 0.50799 0.85368 0.90976 0.92642 -0.05284 0.12063 0.03677 1.17436 0.81399 0.75207 0.56464 0.95450 0.90777 0.76360 0.19765 0.06348 0.22578 1.17427 0.81401 0.75478 0.38519 0.92046 0.89621 0.83104 -0.26229 -0.16537 0.20460 1.17438 0.81403 0.75671 0.54271 0.89728 0.81421 0.90513 0.01102 0.13897 0.19897 1.17438 0.81403 0.75714 0.53791 0.91524 0.83619 0.86443 0.07490 0.19468 0.06803 1.17439 0.81413 0.75837 0.51031 0.90124 0.83884 0.88139 0.05892 0.19235 0.06458 1.17439 0.81413 0.75858 0.51082 0.89182 0.83079 0.89850 0.00260 0.14272 0.17057 1.17443 0.81412 0.76229 0.52588 0.92202 0.81199 0.87200 0.15312 0.11925 0.05690 1.17454 0.81354 0.78352 0.31204 0.85531 0.90815 0.80555 0.22789 0.19295 0.20324 0.51186 0.27975 0.50836 0.26950 0.51260 0.26196 0.51478 0.27407 0.51707 0.23264 0.50219 0.18048 0.51475 0.27084 0.51481 0.26912 0.51461 0.26040 0.51565 0.22536 0.50805 0.21366 0.50809 0.21366 0.51554 0.23435 0.51532 0.23412 0.51566 0.23675 7.2806 5.7207 -1.7825 9.4293 -117.1999 -139.7349 -133.6181 -20.5243 -7.5928 5.2884 12.9844 -9.5506 -3.4338 -20.5243 -7.5928 5.2884 194.1444 62.0478 -48.1093 42.2761 112.9152 -9.5047 11.0192 -1.5765 -5.9110 27.0136 -6300.2342 -3118.1733 -706.4554 -490.6147 -229.2607 -263.2895 64.2293 -43.2238 97.4900 -1898.1451 -1168.5010 -586.1197 45.2425 -60.2406 -19.8137 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 0 0 0 0 0 0 286.2410999999998 AuxInfo=1/0/N:12,8,20,18,19,6,16,17,14,10,11,21,15,7,13,9,5,3,4,2,1/E:(4,5)(7,8)(18,19)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.1,18.1,19.1/rA:36SOO1O1N1CC3CC3C3C3CC3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s6;s2s7;s7;s9;s8;s1;s10;s11s14;s13;s13;s16;s17;s18s19;s5s15;s6;s6;s8;s8;s10;s11;s12;s12;s12;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.025557 0.000000 1.624501 2.952189 0.000000 1.625664 2.992680 2.825044 0.000000 6.864892 5.964926 6.035482 7.906554 0.000000 4.000654 2.900494 5.063648 3.682153 7.022171 0.000000 3.789893 2.440120 4.426896 3.966864 5.508272 1.513973 0.000000 4.752578 3.306860 5.990176 4.611832 7.738285 1.557742 2.551926 0.000000 2.903813 1.387777 3.353537 3.647343 4.922580 2.565803 1.435233 3.297532 0.000000 4.995364 3.706486 5.324985 5.164855 4.917149 2.560083 1.415827 3.509572 2.434865 0.000000 3.614888 2.415884 3.427864 4.640082 3.570281 3.874973 2.489532 4.581108 1.418269 2.826235 0.000000 5.545962 4.469046 6.965623 5.051804 9.258052 2.567846 3.917905 1.542486 4.690293 4.841669 6.040418 0.000000 1.876053 2.906255 2.876410 2.866942 8.061374 5.191466 5.180019 5.462992 4.189966 6.488533 4.855343 6.041559 0.000000 5.451674 4.205687 5.389413 5.917793 3.569627 3.862578 2.470027 4.723617 2.819982 1.409952 2.452055 6.147098 6.947828 0.000000 4.876505 3.709255 4.550191 5.699372 2.635946 4.386282 2.872409 5.172745 2.452293 2.456123 1.415862 6.667540 6.245656 1.424618 0.000000 2.817886 3.666562 4.108106 3.127762 9.280642 5.373114 5.736147 5.430059 5.004005 7.126978 5.911151 5.649711 1.404147 7.799177 7.275394 0.000000 2.819442 3.594972 3.159582 4.113930 7.923118 6.255016 5.993433 6.461585 4.784359 7.200193 5.098425 7.181222 1.404353 7.425325 6.494369 2.485429 0.000000 4.130506 4.821415 5.247688 4.524508 10.297903 6.612517 6.991003 6.450285 6.200888 8.384370 7.025991 6.552180 2.405684 9.019958 8.421418 1.413988 2.848004 0.000000 4.131433 4.767740 4.551406 5.247513 9.106886 7.339757 7.201347 7.331055 6.026843 8.445962 6.364717 7.897864 2.405780 8.702072 7.763836 2.848196 1.413745 2.459396 0.000000 4.644128 5.273955 5.423719 5.410056 10.216591 7.489496 7.630989 7.321197 6.633349 8.968411 7.215981 7.616432 2.768124 9.417332 8.631289 2.452448 2.452367 1.415043 1.415335 0.000000 5.898274 4.893543 5.248362 6.866098 1.195994 5.826219 4.312322 6.567702 3.773371 3.772081 2.478960 8.079338 7.172911 2.482953 1.439959 8.325768 7.188764 9.399844 8.420234 9.437522 0.000000 4.873691 3.958664 5.849777 4.306259 7.470945 1.106734 2.153644 2.185211 3.451802 2.664277 4.628611 2.789342 6.171011 4.063684 4.876930 6.291906 7.281871 7.550450 8.384801 8.497840 6.289914 0.000000 3.268866 2.694566 4.495804 2.674974 7.475207 1.105910 2.157844 2.177927 2.767883 3.367934 4.139440 2.781792 4.450443 4.560236 4.875970 4.536173 5.642011 5.833573 6.720649 6.797328 6.291598 1.782718 0.000000 4.282570 2.684722 5.548064 4.447631 7.541321 2.178624 2.774879 1.106186 3.011404 3.911986 4.253699 2.185387 4.714707 4.923356 5.072042 4.721717 5.600211 5.644350 6.389992 6.404102 6.404650 3.089242 2.514436 0.000000 5.611724 3.954757 6.702398 5.593415 7.546227 2.190734 2.784291 1.107881 3.657707 3.340617 4.738939 2.184249 6.365202 4.480542 5.083320 6.425563 7.249086 7.400429 8.118503 8.181093 6.412595 2.538834 3.092931 1.778809 0.000000 5.822561 4.598911 6.252943 5.745996 5.730191 2.761130 2.168382 3.652189 3.430734 1.095762 3.921947 4.774343 7.325293 2.167921 3.444721 7.832324 8.138534 9.101964 9.363943 9.790663 4.648513 2.426236 3.667840 4.314183 3.340225 0.000000 3.544987 2.634276 3.078596 4.856509 3.577254 4.736912 3.469727 5.336149 2.171939 3.919509 1.093520 6.752513 4.522104 3.452447 2.190236 5.725792 4.479295 6.723102 5.710696 6.712517 2.726738 5.578479 4.845441 4.827391 5.568573 5.015242 0.000000 6.234304 5.245545 7.587520 5.554047 9.632411 2.834990 4.241519 2.200474 5.259033 4.931525 6.579784 1.106402 6.922649 6.307506 7.031207 6.546043 8.111378 7.508542 8.892781 8.621084 8.449988 2.603093 3.150882 3.112191 2.552336 4.622423 7.395938 0.000000 5.067881 4.363731 6.587786 4.397602 9.627468 2.827506 4.235812 2.196797 4.829663 5.337198 6.237152 1.106197 5.437447 6.630560 7.022384 4.877148 6.671756 5.776777 7.340297 6.948366 8.443021 3.147768 2.587080 2.546598 3.109269 5.372440 6.851819 1.785967 0.000000 6.288417 5.085806 7.737541 5.929208 9.858692 3.533560 4.740722 2.197331 5.398232 5.626090 6.692034 1.105294 6.531455 6.864163 7.337789 6.041116 7.582967 6.749756 8.145334 7.767505 8.706929 3.806937 3.796763 2.534619 2.529497 5.567321 7.342734 1.786726 1.787850 0.000000 6.501759 5.299898 6.343406 6.910194 3.541998 4.738656 3.458536 5.572092 3.914450 2.179518 3.441249 6.943961 8.029810 1.094473 2.181724 8.888551 8.480848 10.114272 9.761624 10.502605 2.701999 4.754445 5.495099 5.866607 5.193030 2.500688 4.357256 6.985851 7.502097 7.641648 0.000000 2.927161 3.750058 4.408976 2.663697 9.551897 4.842807 5.453584 4.945636 4.982666 6.852743 6.071386 4.957730 2.177976 7.687603 7.355640 1.094337 3.466456 2.198819 3.942100 3.456196 8.523138 5.652246 3.913780 4.415071 6.010228 7.435236 6.075503 5.767828 4.072803 5.427943 8.757739 0.000000 2.931914 3.628400 2.716152 4.429511 7.095947 6.437164 5.920261 6.779661 4.591124 6.987383 4.605007 7.682304 2.179434 7.011110 5.940489 3.467281 1.094330 3.941951 2.197226 3.455344 6.462743 7.450579 5.920562 5.948968 7.474499 7.992393 3.826769 8.571974 7.273785 8.140838 8.020181 4.354022 0.000000 4.991206 5.619464 6.215101 5.117981 11.272138 7.063653 7.632189 6.778817 6.986495 9.044493 7.919745 6.634538 3.403427 9.790164 9.292887 2.173461 3.942596 1.094608 3.450523 2.182084 10.336376 7.934461 6.266296 6.036403 7.747995 9.677611 7.695589 7.561683 5.786596 6.736163 10.880823 2.533056 5.036534 0.000000 4.992412 5.537486 5.152415 6.220956 9.281163 8.237315 7.970581 8.211919 6.711122 9.145049 6.858685 8.856437 3.403436 9.266478 8.216458 3.942753 2.173122 3.450568 1.094570 2.182511 8.713812 9.299899 7.679725 7.233182 8.930459 10.110083 6.077253 9.867425 8.353928 9.064807 10.294492 5.036645 2.530519 4.353970 0.000000 5.739240 6.301733 6.481565 6.467289 11.144526 8.476895 8.653942 8.199806 7.661548 9.991727 8.220688 8.411789 3.863246 10.436110 9.632075 3.441610 3.441492 2.176161 2.176377 1.095122 10.401225 9.484355 7.802649 7.258268 9.034438 10.806914 7.683000 9.434307 7.740801 8.459706 11.518388 4.361782 4.360546 2.508662 2.509166 0.000000 0.3761089 0.1785788 0.1381117 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= 238 238 238 238 238 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 11059 LenP2D= 34369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.85D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 237 237 237 237 237 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1295.03250714738 -1295.00208346200 0.030423685387 -1295.43905021372 -0.436966751727 -1295.44644472812 -0.007394514395 -1295.66949197164 -0.223047243524 -1295.67701004756 -0.007518075914 -1295.68001220497 -0.003002157416 -1295.68078679773 -0.000774592757 -1295.68086860704 -0.000081809307 -1295.68087284008 -0.000004233043 -1295.68097439773 -0.000101557651 -1295.68097341553 0.000000982197 -1295.68097502341 -0.000001607877 -1295.68097518579 -0.000000162383 -1295.68097520363 -0.000000017842 -1295.68097520858 -0.000000004943 -1295.68097520873 -0.000000000154 -1295.68097520878 -0.000000000048 -1295.68097520878 0.000000000003 -1295.68097521 19 1.292365721334e+03 -6.570933083313e+03 2.215776283725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.86440729e+00 2.25070347e+00 -7.01271796e-01 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 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.043203764 0.073291230 -0.073335303 0.006104645 0.039864034 -0.033196713 -0.058899347 -0.175303729 -0.063610224 -0.012699129 0.043841757 0.194652953 -0.051521981 -0.071491159 -0.012891443 0.006265293 0.000073606 0.008767567 0.004719151 -0.000118692 0.007377798 0.000796870 -0.000655032 -0.005486745 -0.019009337 0.004417679 -0.000739981 -0.006538919 0.003115636 -0.000921950 0.003216569 -0.010182043 -0.003295844 0.002200517 0.004012390 -0.003557307 0.058790317 0.013236493 -0.023135913 -0.009906420 0.006930488 0.000302506 -0.007379823 -0.010710070 -0.000857286 -0.007757168 0.007872718 0.015157251 -0.011988684 -0.010888058 -0.008584316 0.005102822 0.004315134 0.003629349 0.002720620 -0.003719951 -0.006353869 0.010566617 0.002949493 -0.004168307 0.047979166 0.066666778 0.012084681 -0.002187959 0.000522216 -0.002696932 -0.002540617 0.001218577 -0.003686838 -0.000285738 0.000093143 0.001313856 -0.000826075 0.000040918 0.000842184 -0.000669409 0.003016429 0.001021640 -0.001958013 0.003726018 0.000019673 -0.003769930 0.003766383 0.004366149 0.005671907 -0.002323823 0.002857658 0.001277677 0.003157912 -0.005303043 -0.002947667 -0.000839208 -0.000218381 -0.001027990 -0.000997695 -0.000203643 -0.000551671 0.000181044 0.001233026 0.001293314 0.001968434 0.001902861 0.000320453 -0.001540550 -0.002428264 0.002236174 0.000491500 -0.000856850 0.194652953 0.032612938 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1295.77167470160 -1295.77168612774 -0.000011426138 -1295.77167999346 0.000006134280 -1295.77168613431 -0.000006140852 -1295.77168644277 -0.000000308461 -1295.77168644293 -0.000000000158 -1295.77168644786 -0.000000004929 -1295.77168644838 -0.000000000524 -1295.77168644846 -0.000000000080 -1295.77168644846 0.000000000005 -1295.77168645 10 1.290188394088e+03 -6.448084635154e+03 2.156392586927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.307599 -18.808533 -18.798158 -18.797033 -14.019416 -9.984674 -9.981654 -9.962811 -9.955672 -9.955637 -9.952154 -9.949038 -9.948871 -9.948344 -9.943783 -9.941203 -9.938522 -9.931340 -9.906447 -9.900183 -9.887746 -7.899553 -5.919825 -5.917645 -5.916092 -0.998504 -0.945290 -0.907399 -0.841372 -0.826263 -0.804068 -0.743848 -0.737914 -0.721448 -0.701515 -0.691190 -0.653330 -0.636734 -0.591890 -0.578484 -0.573288 -0.563757 -0.530761 -0.514840 -0.504197 -0.467247 -0.460320 -0.454849 -0.451550 -0.439440 -0.430614 -0.420696 -0.414203 -0.408465 -0.405377 -0.392075 -0.377822 -0.372519 -0.368187 -0.358959 -0.356639 -0.350529 -0.347901 -0.331609 -0.324671 -0.309471 -0.307334 -0.304673 -0.299031 -0.293255 -0.288863 -0.278504 -0.276686 -0.270020 -0.268837 -0.266548 -0.251705 -0.244769 -0.229522 -0.158700 -0.099157 -0.085494 -0.079180 -0.058236 -0.050372 -0.017440 -0.011937 -0.001345 0.025041 0.059899 0.066417 0.082754 0.089036 0.091921 0.098284 0.102931 0.112359 0.113557 0.114803 0.117822 0.129093 0.131797 0.140619 0.145374 0.155150 0.168856 0.172999 0.180025 0.185370 0.189314 0.198408 0.201284 0.206783 0.213712 0.225905 0.231801 0.239862 0.243332 0.245079 0.253741 0.260695 0.262043 0.264649 0.277076 0.285731 0.291468 0.297828 0.301242 0.313289 0.313730 0.315915 0.322623 0.328040 0.332625 0.343596 0.347664 0.352224 0.355435 0.357196 0.363222 0.369157 0.373886 0.374572 0.377968 0.384556 0.392892 0.394812 0.410266 0.415587 0.416886 0.423233 0.427580 0.436798 0.443188 0.445549 0.457772 0.460368 0.473831 0.498655 0.513716 0.536656 0.548351 0.554374 0.559626 0.573139 0.577814 0.586576 0.601935 0.611535 0.623313 0.626989 0.628959 0.646748 0.665358 0.675333 0.682015 0.682905 0.686798 0.724400 0.741951 0.751783 0.758103 0.764778 0.801330 0.812247 0.833591 0.851655 0.858611 0.870145 0.880699 0.893394 0.902945 0.925902 0.939677 0.951470 0.976811 0.992642 1.000559 1.006464 1.020014 1.032450 1.049373 1.057740 1.072499 1.079496 1.096607 1.120769 1.129644 1.140887 1.154017 1.167125 1.214844 1.223849 1.243109 1.283480 1.312927 1.340445 1.398222 1.407709 1.436654 1.444278 1.508869 1.733619 5.052958 5.099967 5.121805 7.342504 22.240685 22.279351 22.483928 22.498291 22.513335 22.538195 22.560194 22.592566 22.605916 22.628816 22.645328 22.657564 22.671457 22.693891 22.729471 22.758800 31.479483 41.389084 41.414220 41.536365 191.579950 121.097840 29.117619 29.118505 29.118593 22.048143 15.953507 15.955107 15.955203 15.953819 15.955866 15.947596 15.956221 15.955858 15.956213 15.954619 15.954729 15.953036 15.954354 15.956423 15.958824 15.957688 18.405792 17.467421 17.473458 17.477260 2.595309 2.625277 2.875888 2.168860 1.548468 1.634472 1.549389 1.823150 1.629966 1.513369 1.739094 2.402981 1.500620 1.494024 1.556362 1.626668 1.732785 1.325127 1.335826 1.646710 1.683296 1.300321 1.884140 1.515793 1.395753 1.356032 1.424740 2.237562 1.156527 1.120392 1.477337 1.280093 1.282163 1.107084 1.416318 1.292689 1.447439 1.372326 1.281133 1.589745 1.521058 1.316787 1.936018 1.521981 1.293044 1.255929 1.883915 2.048114 1.600805 1.816220 1.844782 2.254327 1.540134 1.712165 2.920073 2.209293 1.584358 1.410185 1.866892 2.306453 1.891494 2.744609 2.918945 1.918463 1.736975 1.476436 1.302817 1.279899 1.308460 1.369731 1.194139 1.318178 1.275815 1.240897 1.089382 1.392293 1.500927 1.246601 1.308254 1.296430 1.463567 0.951845 1.103769 0.984966 1.118517 1.684082 1.618909 1.679633 1.459115 1.344022 1.344584 1.258524 1.331351 1.350515 1.380166 1.176661 1.464005 1.207952 1.420737 1.542931 1.630220 1.438480 1.415000 1.493611 1.256370 1.574587 1.654801 1.865317 1.611399 1.716305 1.707955 1.532694 2.003847 1.685184 1.889562 1.962385 1.954312 2.108361 2.026120 1.957184 1.733725 1.866921 2.176631 1.761111 1.834756 2.140994 1.803250 2.072826 1.914217 1.735455 1.685603 2.124262 2.360262 2.136869 2.190422 1.997101 2.349577 2.248932 2.368366 2.440781 3.196274 2.730008 2.407798 2.310665 2.002883 2.146845 2.249583 2.378322 2.319677 2.712191 2.055896 2.439157 2.247602 2.493609 2.374772 2.275495 2.455024 2.692669 2.579995 2.557525 3.027213 3.187852 3.415831 2.910451 3.027255 3.065409 2.981412 2.928083 3.040954 2.938135 2.994829 3.209875 2.999754 3.050050 2.953680 2.980212 3.135831 2.741731 2.997870 2.741889 2.682531 2.739794 2.647557 2.767751 2.785434 2.739866 2.754119 2.780417 2.683533 2.718449 3.041853 3.702154 4.211940 3.020795 3.285474 2.931629 4.616906 5.335055 13.863212 13.863899 13.829196 29.732139 57.407592 57.411374 57.408810 57.414433 57.406066 57.410898 57.409104 57.395057 57.408825 57.395024 57.389262 57.391488 57.382749 57.397435 57.382365 57.381738 80.059593 105.856045 105.853243 105.839492 495.353474 1.290188394088D+03 PT5681.900S Thu Mar 8 00:03:35 2018 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 31 32 33 34 35 36 S O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.105589 -0.482845 -0.527262 -0.504193 0.004430 -0.514941 0.367170 -0.364744 0.211919 -0.372247 -0.495027 -0.700393 -0.042221 -0.417832 0.447100 -0.253418 -0.236938 -0.194533 -0.194929 -0.211985 -0.276725 0.208395 0.222142 0.225441 0.211148 0.250294 0.317328 0.214401 0.216069 0.225000 0.258996 0.278290 0.278251 0.250118 0.250562 0.247591 0.00000 -9.98467 -9.98165 -9.96281 -9.95567 -9.95564 -9.95215 -9.94904 -9.94887 -9.94834 -9.94378 -9.94120 -9.93852 -9.93134 -9.90645 -9.90018 -9.88775 -7.89955 -5.91983 -5.91765 -5.91609 -0.99850 -0.94529 -0.90740 -0.84137 -0.82626 -0.80407 -0.74385 -0.73791 -0.72145 -0.70152 -0.69119 -0.65333 -0.63673 -0.59189 -0.57848 -0.57329 -0.56376 -0.53076 -0.51484 -0.50420 -0.46725 -0.46032 -0.45485 -0.45155 -0.43944 -0.43061 -0.42070 -0.41420 -0.40846 -0.40538 -0.39208 -0.37782 -0.37252 -0.36819 -0.35896 -0.35664 -0.35053 -0.34790 -0.33161 -0.32467 -0.30947 -0.30733 -0.30467 -0.29903 -0.29325 -0.28886 -0.27850 -0.27669 -0.27002 -0.26884 -0.26655 -0.25171 -0.24477 -0.22952 -0.15870 -0.09916 -0.08549 -0.07918 -0.05824 -0.05037 -0.01744 -0.01194 -0.00135 0.02504 0.05990 0.06642 0.08275 0.08904 0.09192 0.09828 0.10293 0.11236 0.11356 0.11480 0.11782 0.12909 0.13180 0.14062 0.14537 0.15515 0.16886 0.17300 0.18003 0.18537 0.18931 0.19841 0.20128 0.20678 0.21371 0.22591 0.23180 0.23986 0.24333 0.24508 0.25374 0.26069 0.26204 0.26465 0.27708 0.28573 0.29147 0.29783 0.30124 0.31329 0.31373 0.31592 0.32262 0.32804 0.33263 0.34360 0.34766 0.35222 0.35543 0.35720 0.36322 0.36916 0.37389 0.37457 0.37797 0.38456 0.39289 0.39481 0.41027 0.41559 0.41689 0.42323 0.42758 0.43680 0.44319 0.44555 0.45777 0.46037 0.47383 0.49866 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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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 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1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74112 1.22724 0.97921 1.00381 1.16494 0.58054 1.79759 1.79557 1.79619 0.20982 0.20855 0.20962 0.69782 0.68940 0.68207 0.54697 0.28285 0.43718 1.13267 0.85897 0.97145 0.93658 1.00664 1.28213 1.02717 0.26126 0.48654 0.42758 1.13289 0.85884 0.98636 1.01461 1.16774 0.86390 1.21583 0.45959 0.30485 0.48284 1.13289 0.85886 0.98488 1.01536 1.21411 1.04087 0.99469 0.48645 0.40116 0.36707 1.16045 0.82962 0.95394 0.76579 0.87285 0.98287 0.84430 0.20397 0.17831 0.22472 1.17425 0.81415 0.72098 0.70034 0.92699 0.86533 0.88901 0.19816 0.09440 0.13830 1.17446 0.81383 0.76349 0.41638 0.92171 0.89380 0.74216 -0.14652 -0.11280 0.13797 1.17432 0.81428 0.72642 0.61231 0.90628 0.87238 0.86760 0.16187 0.09398 0.13638 1.17442 0.81385 0.76696 0.36262 0.77420 0.93427 0.83257 -0.00531 0.00668 0.16962 1.17438 0.81402 0.75294 0.55208 0.91760 0.91568 0.78343 0.05420 0.17671 0.24105 1.17440 0.81386 0.75602 0.59441 0.91725 0.92300 0.76376 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0.20810 0.50689 0.20935 0.51324 0.23986 0.51310 0.23917 0.51375 0.24319 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 31 32 33 34 35 36 S O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.949508 -0.391004 -0.487464 -0.496323 -0.016830 -0.521899 0.395520 -0.365824 0.170126 -0.382090 -0.458900 -0.687887 -0.024965 -0.381611 0.424162 -0.249278 -0.242460 -0.196377 -0.196842 -0.211830 -0.255209 0.203959 0.244487 0.235707 0.206069 0.248726 0.275818 0.211115 0.214602 0.221650 0.258674 0.285230 0.283762 0.246894 0.247723 0.243061 0.00000 2.18156935e+00 1.72667491e+00 -8.10312568e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5450 4.3888 -2.0596 7.3655 -110.8029 -134.8808 -141.3790 -22.9671 -14.8106 2.8592 18.2180 -5.8599 -12.3581 -22.9671 -14.8106 2.8592 143.7714 18.4477 -31.0092 57.4463 82.2910 -2.2135 -5.0850 -10.7537 -1.5607 36.2344 -6353.2203 -3203.0319 -874.5201 -425.4288 -527.3065 -244.9918 -153.3889 -150.7138 -153.1718 -1890.9881 -1342.3746 -669.1461 -75.7627 -182.7979 -42.8002 0 -1295.7716864 6.494E-9 1.527E-5 13.5446692,-4.3567193,-9.1879499,-17.0754916,-11.0113216,2.12571 C01 [X(C16H15N1O3S1)] 2.1815694 1.7266749 -0.8103126 @ 0.000033319 0.000055013 0.000002225 -0.000014828 -0.000013393 0.000001809 -0.000003415 -0.000012475 -0.000001171 0.000009102 -0.000031629 -0.000028093 -0.000023496 -0.000024135 -0.000016973 -0.000002340 -0.000004972 0.000055135 0.000016110 -0.000003521 -0.000003462 -0.000009251 -0.000001540 -0.000025686 0.000001377 0.000012283 0.000015012 -0.000011709 -0.000008368 -0.000014820 -0.000011696 -0.000007110 -0.000005989 0.000003197 0.000010949 0.000001767 -0.000045500 0.000000156 0.000036133 0.000004011 0.000023497 0.000010999 -0.000009346 -0.000017418 -0.000013365 0.000019751 0.000006054 -0.000022099 0.000032835 -0.000001044 -0.000021104 -0.000003713 -0.000007027 0.000000621 -0.000008469 0.000003960 0.000006438 -0.000002315 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AuxInfo=1/0/N:12,8,20,18,19,6,16,17,14,10,11,21,15,7,13,9,5,3,4,2,1/E:(4,5)(7,8)(18,19)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.1,18.1,19.1/rA:36SOO1O1N1CC3CC3C3C3CC3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s6;s2s7;s7;s9;s8;s1;s10;s11s14;s13;s13;s16;s17;s18s19;s5s15;s6;s6;s8;s8;s10;s11;s12;s12;s12;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000262066 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H15NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2410999999998 0 1 AuxInfo=1/0/N:12,8,20,18,19,6,16,17,14,10,11,21,15,7,13,9,5,3,4,2,1/E:(4,5)(7,8)(18,19)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.1,18.1,19.1/rA:36SOO1O1N1CC3CC3C3C3CC3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s6;s2s7;s7;s9;s8;s1;s10;s11s14;s13;s13;s16;s17;s18s19;s5s15;s6;s6;s8;s8;s10;s11;s12;s12;s12;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13912.inp" -scrdir="/scratch/" chk=000262066-Freq.chk nprocshared=4 mem=7GB #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 000262066 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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| 0.000153 0.000045 0.113438 0.028823 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.078039e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1705.7319847115 248 576 248 79 79 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 36 36 36 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 0 0 0 0 0 0 286.2410999999998 AuxInfo=1/0/N:12,8,20,18,19,6,16,17,14,10,11,21,15,7,13,9,5,3,4,2,1/E:(4,5)(7,8)(18,19)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.1,18.1,19.1/rA:36SOO1O1N1CC3CC3C3C3CC3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s6;s2s7;s7;s9;s8;s1;s10;s11s14;s13;s13;s16;s17;s18s19;s5s15;s6;s6;s8;s8;s10;s11;s12;s12;s12;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.025557 0.000000 1.624501 2.952189 0.000000 1.625664 2.992681 2.825044 0.000000 6.864892 5.964926 6.035482 7.906554 0.000000 4.000654 2.900495 5.063649 3.682153 7.022171 0.000000 3.789892 2.440120 4.426896 3.966864 5.508273 1.513972 0.000000 4.752578 3.306859 5.990176 4.611832 7.738285 1.557741 2.551925 0.000000 2.903813 1.387777 3.353538 3.647344 4.922580 2.565803 1.435234 3.297532 0.000000 4.995364 3.706486 5.324985 5.164855 4.917149 2.560083 1.415828 3.509572 2.434864 0.000000 3.614888 2.415884 3.427865 4.640082 3.570281 3.874973 2.489532 4.581108 1.418269 2.826234 0.000000 5.545961 4.469046 6.965623 5.051804 9.258053 2.567846 3.917904 1.542487 4.690293 4.841669 6.040418 0.000000 1.876053 2.906255 2.876410 2.866942 8.061374 5.191466 5.180019 5.462993 4.189966 6.488533 4.855344 6.041559 0.000000 5.451673 4.205687 5.389412 5.917793 3.569628 3.862578 2.470027 4.723616 2.819981 1.409952 2.452055 6.147097 6.947827 0.000000 4.876504 3.709254 4.550191 5.699371 2.635947 4.386281 2.872409 5.172744 2.452292 2.456123 1.415861 6.667539 6.245656 1.424619 0.000000 2.817886 3.666563 4.108106 3.127762 9.280642 5.373114 5.736147 5.430060 5.004006 7.126978 5.911152 5.649710 1.404147 7.799176 7.275393 0.000000 2.819441 3.594972 3.159582 4.113930 7.923117 6.255016 5.993433 6.461585 4.784359 7.200193 5.098425 7.181222 1.404353 7.425325 6.494368 2.485429 0.000000 4.130505 4.821414 5.247688 4.524508 10.297902 6.612517 6.991002 6.450285 6.200888 8.384370 7.025991 6.552180 2.405683 9.019957 8.421418 1.413988 2.848004 0.000000 4.131433 4.767740 4.551407 5.247513 9.106887 7.339757 7.201347 7.331055 6.026843 8.445962 6.364718 7.897864 2.405780 8.702073 7.763836 2.848196 1.413746 2.459396 0.000000 4.644127 5.273954 5.423719 5.410055 10.216590 7.489496 7.630989 7.321197 6.633349 8.968411 7.215981 7.616431 2.768124 9.417332 8.631288 2.452448 2.452367 1.415043 1.415334 0.000000 5.898274 4.893543 5.248362 6.866098 1.195994 5.826219 4.312323 6.567701 3.773371 3.772081 2.478960 8.079338 7.172911 2.482954 1.439960 8.325769 7.188764 9.399843 8.420234 9.437522 0.000000 4.873691 3.958664 5.849777 4.306259 7.470945 1.106733 2.153644 2.185211 3.451802 2.664277 4.628611 2.789342 6.171011 4.063683 4.876930 6.291906 7.281871 7.550450 8.384801 8.497840 6.289914 0.000000 3.268866 2.694566 4.495803 2.674974 7.475206 1.105910 2.157843 2.177927 2.767883 3.367933 4.139439 2.781792 4.450443 4.560235 4.875969 4.536173 5.642011 5.833572 6.720649 6.797328 6.291598 1.782718 0.000000 4.282569 2.684722 5.548064 4.447631 7.541320 2.178624 2.774878 1.106186 3.011404 3.911986 4.253699 2.185387 4.714707 4.923355 5.072041 4.721718 5.600210 5.644349 6.389992 6.404102 6.404650 3.089242 2.514436 0.000000 5.611723 3.954756 6.702398 5.593415 7.546227 2.190733 2.784290 1.107881 3.657706 3.340617 4.738939 2.184249 6.365202 4.480542 5.083320 6.425563 7.249085 7.400428 8.118503 8.181093 6.412595 2.538833 3.092931 1.778809 0.000000 5.822560 4.598911 6.252943 5.745997 5.730190 2.761130 2.168382 3.652189 3.430733 1.095762 3.921947 4.774343 7.325293 2.167921 3.444720 7.832324 8.138534 9.101964 9.363943 9.790663 4.648513 2.426236 3.667840 4.314184 3.340226 0.000000 3.544986 2.634276 3.078597 4.856510 3.577254 4.736912 3.469727 5.336149 2.171939 3.919509 1.093520 6.752513 4.522104 3.452448 2.190236 5.725792 4.479295 6.723102 5.710696 6.712517 2.726739 5.578479 4.845441 4.827391 5.568573 5.015243 0.000000 6.234304 5.245546 7.587521 5.554047 9.632412 2.834990 4.241518 2.200475 5.259033 4.931526 6.579784 1.106403 6.922650 6.307505 7.031206 6.546043 8.111378 7.508541 8.892782 8.621085 8.449989 2.603093 3.150883 3.112192 2.552336 4.622423 7.395939 0.000000 5.067881 4.363730 6.587786 4.397602 9.627467 2.827506 4.235811 2.196797 4.829663 5.337197 6.237152 1.106196 5.437447 6.630559 7.022383 4.877148 6.671756 5.776776 7.340296 6.948366 8.443020 3.147768 2.587080 2.546598 3.109268 5.372440 6.851819 1.785967 0.000000 6.288416 5.085806 7.737541 5.929208 9.858693 3.533560 4.740722 2.197332 5.398232 5.626090 6.692034 1.105294 6.531455 6.864162 7.337788 6.041116 7.582967 6.749756 8.145334 7.767505 8.706929 3.806937 3.796763 2.534619 2.529496 5.567321 7.342734 1.786726 1.787850 0.000000 6.501759 5.299898 6.343405 6.910195 3.541998 4.738656 3.458536 5.572092 3.914450 2.179518 3.441249 6.943961 8.029810 1.094474 2.181725 8.888551 8.480848 10.114271 9.761625 10.502604 2.701999 4.754445 5.495098 5.866607 5.193030 2.500687 4.357256 6.985851 7.502096 7.641648 0.000000 2.927161 3.750058 4.408976 2.663697 9.551897 4.842807 5.453583 4.945636 4.982667 6.852743 6.071386 4.957729 2.177976 7.687602 7.355639 1.094336 3.466456 2.198818 3.942100 3.456196 8.523139 5.652246 3.913780 4.415071 6.010228 7.435236 6.075503 5.767828 4.072802 5.427943 8.757739 0.000000 2.931914 3.628401 2.716153 4.429512 7.095947 6.437165 5.920262 6.779661 4.591125 6.987383 4.605008 7.682304 2.179434 7.011111 5.940489 3.467282 1.094330 3.941951 2.197226 3.455343 6.462744 7.450580 5.920562 5.948968 7.474499 7.992393 3.826769 8.571975 7.273785 8.140838 8.020181 4.354023 0.000000 4.991206 5.619463 6.215101 5.117980 11.272138 7.063653 7.632189 6.778817 6.986496 9.044493 7.919745 6.634537 3.403427 9.790163 9.292886 2.173461 3.942596 1.094608 3.450522 2.182084 10.336376 7.934461 6.266296 6.036403 7.747995 9.677611 7.695589 7.561683 5.786596 6.736162 10.880823 2.533056 5.036533 0.000000 4.992412 5.537486 5.152415 6.220956 9.281163 8.237315 7.970582 8.211920 6.711122 9.145049 6.858685 8.856437 3.403436 9.266478 8.216458 3.942753 2.173123 3.450568 1.094571 2.182511 8.713812 9.299900 7.679725 7.233182 8.930459 10.110083 6.077253 9.867426 8.353928 9.064807 10.294492 5.036645 2.530519 4.353970 0.000000 5.739240 6.301733 6.481566 6.467289 11.144526 8.476896 8.653942 8.199807 7.661548 9.991727 8.220689 8.411789 3.863246 10.436110 9.632075 3.441610 3.441492 2.176162 2.176377 1.095123 10.401225 9.484356 7.802649 7.258268 9.034439 10.806914 7.683001 9.434308 7.740801 8.459706 11.518388 4.361782 4.360546 2.508662 2.509166 0.000000 C16H15NO3S 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 0 0 0 0 0 0 286.2410999999998 AuxInfo=1/0/N:12,8,20,18,19,6,16,17,14,10,11,21,15,7,13,9,5,3,4,2,1/E:(4,5)(7,8)(18,19)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.1,18.1,19.1/rA:36SOO1O1N1CC3CC3C3C3CC3C3C3C3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s6;s2s7;s7;s9;s8;s1;s10;s11s14;s13;s13;s16;s17;s18s19;s5s15;s6;s6;s8;s8;s10;s11;s12;s12;s12;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3761089 0.1785788 0.1381117 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= 12880 NPrTT= 65465 LenC2= 11059 LenP2D= 34369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.85D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 237 237 237 237 237 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1295.07298641908 -1295.27266298816 -0.199676569078 -1295.25330325378 0.019359734377 -1294.06777583448 1.185527419306 -1294.06784072427 -0.000064889796 -1292.34215323120 1.725687493071 -1293.94349009893 -1.601336867727 -1286.93046148844 7.013028610492 -1295.24420699500 -8.313745506563 -1295.42033196984 -0.176124974841 -1295.36056202307 0.059769946768 -1295.70633132645 -0.345769303382 -1295.74513047152 -0.038799145070 -1295.76771760166 -0.022587130137 -1295.77114198510 -0.003424383434 -1295.77156031037 -0.000418325278 -1295.77168441546 -0.000124105090 -1295.77169589569 -0.000011480222 -1295.77169894742 -0.000003051733 -1295.77169924562 -0.000000298204 -1295.77169927634 -0.000000030712 -1295.77169927887 -0.000000002539 -1295.77169927921 -0.000000000337 -1295.77169927932 -0.000000000107 -1295.77169927934 -0.000000000023 -1295.77169928 25 1.290188445644e+03 -6.448084940767e+03 2.156392811132e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408911. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 1.26D+03 2.66D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 5.61D+02 4.82D+00. 108 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 2.10D+00 2.35D-01. 108 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 2.01D-03 4.67D-03. 83 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 2.82D-07 7.28D-05. 14 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 2.91D-11 5.56D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 4.20D-15 6.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 532 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.383 20.045 246.772 -4.131 19.520 137.193 664.555 52.418 571.841 50.832 57.107 326.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3212.100S Thu Mar 8 00:17:09 2018 -88.30761 -18.80853 -18.79818 -18.79702 -14.01942 -9.98467 -9.98165 -9.96281 -9.95567 -9.95564 -9.95216 -9.94904 -9.94887 -9.94834 -9.94378 -9.94120 -9.93852 -9.93134 -9.90644 -9.90017 -9.88774 -7.89956 -5.91983 -5.91765 -5.91610 -0.99850 -0.94529 -0.90740 -0.84137 -0.82626 -0.80407 -0.74384 -0.73791 -0.72145 -0.70151 -0.69119 -0.65333 -0.63673 -0.59189 -0.57848 -0.57329 -0.56376 -0.53076 -0.51484 -0.50420 -0.46725 -0.46032 -0.45485 -0.45155 -0.43944 -0.43062 -0.42070 -0.41421 -0.40846 -0.40537 -0.39207 -0.37782 -0.37251 -0.36819 -0.35896 -0.35664 -0.35053 -0.34790 -0.33161 -0.32467 -0.30947 -0.30733 -0.30467 -0.29903 -0.29325 -0.28886 -0.27851 -0.27669 -0.27002 -0.26884 -0.26655 -0.25170 -0.24477 -0.22952 -0.15870 -0.09916 -0.08549 -0.07918 -0.05824 -0.05038 -0.01744 -0.01196 -0.00136 0.02504 0.05989 0.06641 0.08276 0.08904 0.09193 0.09829 0.10293 0.11236 0.11357 0.11480 0.11782 0.12909 0.13180 0.14063 0.14538 0.15515 0.16885 0.17300 0.18003 0.18538 0.18932 0.19841 0.20128 0.20678 0.21371 0.22591 0.23181 0.23988 0.24339 0.24508 0.25374 0.26072 0.26205 0.26465 0.27708 0.28570 0.29146 0.29785 0.30123 0.31330 0.31373 0.31591 0.32263 0.32804 0.33262 0.34359 0.34767 0.35223 0.35542 0.35720 0.36324 0.36914 0.37388 0.37456 0.37795 0.38456 0.39289 0.39480 0.41027 0.41558 0.41688 0.42324 0.42759 0.43680 0.44319 0.44553 0.45777 0.46035 0.47383 0.49866 0.51371 0.53670 0.54836 0.55436 0.55961 0.57314 0.57780 0.58658 0.60194 0.61154 0.62330 0.62695 0.62893 0.64678 0.66536 0.67533 0.68204 0.68292 0.68682 0.72437 0.74197 0.75177 0.75810 0.76478 0.80131 0.81223 0.83358 0.85163 0.85860 0.87014 0.88070 0.89340 0.90295 0.92589 0.93968 0.95149 0.97683 0.99266 1.00054 1.00645 1.01999 1.03245 1.04935 1.05774 1.07250 1.07949 1.09663 1.12078 1.12966 1.14092 1.15401 1.16715 1.21484 1.22385 1.24308 1.28349 1.31291 1.34043 1.39821 1.40771 1.43664 1.44426 1.50884 1.73362 5.05298 5.09995 5.12175 7.34249 22.24069 22.27935 22.48393 22.49830 22.51334 22.53821 22.56020 22.59257 22.60592 22.62882 22.64535 22.65757 22.67148 22.69389 22.72947 22.75880 31.47948 41.38908 41.41422 41.53637 191.57994 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 31 32 33 34 35 36 S O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.949185 -0.390937 -0.487337 -0.496293 -0.016803 -0.521707 0.395222 -0.365596 0.170282 -0.382073 -0.459007 -0.687981 -0.024751 -0.381546 0.424190 -0.249276 -0.242644 -0.196358 -0.196850 -0.211825 -0.255247 0.203933 0.244447 0.235631 0.206017 0.248751 0.275851 0.211125 0.214597 0.221656 0.258650 0.285239 0.283769 0.246881 0.247737 0.243070 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 N C C C C C C C C C C C C C C C C 0.949185 -0.390937 -0.487337 -0.496293 -0.016803 -0.073327 0.395222 0.076052 0.170282 -0.133322 -0.183156 -0.040604 -0.024751 -0.122896 0.424190 0.035964 0.041124 0.050523 0.050887 0.031245 -0.255247 0.00000 2.08169843e+00 1.69863469e+00 -1.08625077e+00 3.50382965e+02 2.00454296e+01 2.46771946e+02 -4.13145335e+00 1.95199525e+01 1.37193332e+02 -5.9474 -0.0021 -0.0017 -0.0011 3.9384 6.5562 12.2687 24.3916 31.7580 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5928 24.3388 31.7298 42.8853 45.8001 62.5822 83.8598 87.2780 130.0694 143.2476 149.1386 156.3932 173.2062 180.4146 228.3371 244.6609 277.3590 283.9666 306.9863 332.1291 346.3907 384.7115 403.3937 419.0386 431.5016 436.8024 482.5013 492.1217 506.9912 552.7421 586.8849 600.7174 646.6773 657.8974 685.1137 699.3864 729.9412 746.2037 759.5237 787.9019 821.3708 847.0875 847.2589 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