Gaussian 09 GINC-KIMIK2022 CBGUSER 000074521 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 285.17880959999985 0 1 AuxInfo=1/0/N:17,15,13,18,14,12,16,10,11,19,2,3,4,9,8,7,5,6,1/E:(11,12,13)(17,18)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,17.1,18.1/rA:30SFFFO1O1ONNC3C3CCC3C3C3C3CCHHHHHHHHHHH/rB:;;;s1;s1;;;s1;s8;s1s10;s8s9;s8;s11;s10;s14;s15s16;s7s13;s2s3s4s16;s12;s12;s13;s13;s9;s14;s15;s17;s18;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31636.inp" -scrdir="/scratch/" chk=000074521.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000074521 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 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 4 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17 18 18 5 6 9 11 19 19 19 18 30 10 12 13 12 24 11 15 14 20 21 18 22 23 16 25 17 26 17 19 27 28 29 1.4493 1.4494 1.6995 1.7671 1.3663 1.3662 1.3652 1.4218 0.9723 1.3948 1.459 1.4588 1.4707 1.0278 1.4114 1.4117 1.4023 1.0965 1.0962 1.5179 1.0988 1.0955 1.3876 1.0873 1.4011 1.0868 1.3877 1.4905 1.0868 1.0941 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 9 18 10 10 12 1 1 12 8 8 11 1 1 10 8 8 8 9 9 20 8 8 8 18 18 22 11 11 16 10 10 17 14 14 17 15 15 16 7 7 7 13 13 28 2 2 2 3 3 4 1 1 1 1 1 1 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 6 9 11 9 11 11 30 12 13 13 12 24 24 11 15 15 10 14 14 9 20 21 20 21 21 18 22 23 22 23 23 16 25 25 17 26 26 17 19 19 16 27 27 13 28 29 28 29 29 3 4 16 4 16 16 121.7538 109.7246 106.3033 108.4264 107.9705 100.5644 107.3772 120.9754 120.9278 117.0097 114.5771 117.5993 115.0526 123.5468 121.3864 115.0609 121.2756 115.7374 122.9802 112.709 109.8819 110.7013 109.5285 107.1143 106.6958 111.5538 108.6358 112.507 107.7919 111.5914 104.358 119.7714 120.6059 119.6222 122.5417 121.7872 115.667 119.3935 120.3368 120.2696 120.2515 118.7027 121.0456 109.399 107.8517 108.4181 110.1971 112.6827 108.1582 105.0634 105.5058 113.6711 105.5205 113.6275 112.662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 5 5 6 6 11 11 5 5 6 6 9 9 30 30 30 12 12 13 13 10 10 10 13 13 13 10 10 10 12 12 12 1 1 1 24 24 24 8 8 15 15 8 8 11 11 1 1 10 10 8 8 8 22 22 22 23 23 23 11 11 25 25 10 10 26 26 14 14 19 19 14 14 14 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 11 11 11 11 11 11 18 18 18 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 12 12 12 12 12 12 11 11 11 11 15 15 15 15 14 14 14 14 18 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 12 24 12 24 12 24 10 14 10 14 10 14 13 28 29 11 15 11 15 9 20 21 9 20 21 18 22 23 18 22 23 8 20 21 8 20 21 1 14 1 14 17 26 17 26 16 25 16 25 7 28 29 7 28 29 7 28 29 17 19 17 19 16 27 16 27 15 27 15 27 2 3 4 2 3 4 -64.457 155.6792 160.4106 20.5468 47.2728 -92.591 96.7597 -84.1618 -131.0722 48.0062 -17.5866 161.4918 65.436 -174.6991 -57.8059 -8.5403 172.3901 -176.2623 4.6682 39.7222 -82.7356 159.6676 -152.0928 85.4494 -32.1474 -88.0734 153.2464 38.2215 103.7356 -14.9445 -129.9695 -61.5197 61.1364 176.4871 79.3873 -157.9566 -42.6059 -0.3256 -179.336 178.7975 -0.2129 179.468 0.2351 0.324 -178.9088 -179.1005 1.1626 -0.0394 -179.7763 -61.505 -179.9191 59.1737 57.6775 -60.7366 178.3561 171.6997 53.2856 -67.6216 0.195 -179.705 179.9345 0.0344 -0.1853 -179.9948 179.0911 -0.7183 -0.0871 179.7178 179.813 -0.3821 179.8977 -60.0034 59.9408 -0.0015 120.0974 -119.9584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 180 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= 9870 NPrTT= 50517 LenC2= 8628 LenP2D= 28012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.18D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00150 0.00256 0.00422 0.00478 0.01121 0.01228 0.01505 0.01564 0.01624 0.01941 0.02107 0.02127 0.02263 0.02528 0.02920 0.03312 0.04568 0.04884 0.05655 0.05880 0.06118 0.06780 0.07244 0.08835 0.09505 0.09861 0.10537 0.10978 0.11338 0.11848 0.12191 0.12433 0.12820 0.13344 0.13600 0.14916 0.15564 0.15821 0.16077 0.17044 0.19430 0.19970 0.20695 0.21722 0.22438 0.23286 0.23766 0.24179 0.24874 0.25473 0.25848 0.26334 0.27133 0.27837 0.30407 0.31984 0.33911 0.33959 0.34129 0.34219 0.34417 0.34727 0.34938 0.35209 0.35324 0.35841 0.36535 0.38716 0.40366 0.41887 0.42548 0.42964 0.43993 0.44333 0.45098 0.46229 0.46956 0.47769 0.48273 0.50954 0.52939 0.57582 0.94081 RFO step: Lambda=-3.67813582D-07. 1 2 0.00124491 0.00000095 0.00000237 0.00000224 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 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 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 3.06223 3.06095 3.53394 3.54357 2.69024 2.70125 2.66562 2.78031 1.86867 2.62307 2.85205 2.78791 2.75483 1.95573 2.71857 2.72021 2.64585 2.09146 2.08061 2.90529 2.08780 2.08667 2.66083 2.06969 2.64221 2.06364 2.68075 2.82236 2.06901 2.09877 2.09580 2.12849 1.82852 1.93703 1.91171 1.91472 1.68972 1.92563 2.13967 2.12659 2.01543 1.88381 1.89628 2.02176 2.16132 2.12346 1.99829 2.09228 2.02557 2.16509 2.01046 1.91168 1.86703 1.87667 1.87842 1.91864 1.97984 1.88356 1.93243 1.88450 1.91927 1.85930 2.08309 2.09005 2.11000 2.12928 2.09069 2.06321 2.07481 2.11638 2.09168 2.11549 2.07997 2.08771 1.84650 1.94025 1.93713 1.90311 1.93198 1.90430 1.82804 1.86525 1.96398 1.85119 1.97049 1.97409 -0.99565 3.08233 2.97680 0.77160 0.99154 -1.21367 1.41720 -1.74722 -2.46294 0.65582 -0.48012 2.63864 3.14011 -1.07945 1.04353 0.05015 -3.07360 3.13020 0.00646 0.58323 -1.53436 2.67004 -2.50047 1.66513 -0.41365 -1.47589 2.72021 0.69156 1.60828 -0.47880 -2.50745 -1.13006 1.00640 3.07261 0.99952 3.13598 -1.08100 0.00470 -3.11213 3.12960 0.01277 3.13540 -0.00983 0.01010 -3.13513 -3.13995 -0.00880 -0.02226 3.10890 -1.10876 3.08622 0.99119 0.97779 -1.11041 3.07774 2.99985 0.91165 -1.18339 0.00851 3.12320 -3.12253 -0.00783 -0.02336 3.12384 3.12181 -0.01417 0.01359 -3.13363 -3.10150 0.03447 2.34306 -1.87526 0.22707 -0.82568 1.23919 -2.94167 0.00001 -0.00009 0.00003 0.00000 -0.00005 0.00015 -0.00008 0.00008 -0.00005 -0.00004 0.00004 -0.00006 -0.00013 -0.00004 -0.00006 0.00007 -0.00004 -0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00013 -0.00002 -0.00001 -0.00001 0.00004 -0.00016 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00007 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00005 -0.00005 -0.00001 0.00001 0.00000 0.00006 -0.00002 -0.00004 -0.00006 0.00000 0.00006 -0.00005 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00013 -0.00011 0.00002 0.00007 -0.00010 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00004 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00009 -0.00013 0.00020 -0.00006 0.00001 0.00002 -0.00009 0.00004 -0.00011 0.00001 0.00009 0.00003 -0.00016 -0.00003 0.00000 0.00002 -0.00005 0.00000 0.00004 0.00006 0.00003 -0.00008 -0.00005 -0.00001 0.00001 -0.00002 -0.00004 -0.00008 0.00001 -0.00003 -0.00005 -0.00004 0.00003 0.00004 0.00008 0.00003 -0.00017 0.00010 0.00013 0.00006 -0.00017 0.00009 0.00005 0.00017 0.00000 0.00003 -0.00003 -0.00011 0.00008 0.00003 0.00002 -0.00012 -0.00009 0.00019 -0.00001 -0.00001 -0.00002 0.00005 -0.00004 0.00004 -0.00007 0.00006 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00004 0.00008 -0.00011 -0.00001 0.00000 0.00002 0.00000 0.00004 0.00005 0.00010 -0.00008 -0.00010 0.00001 -0.00002 -0.00002 0.00001 0.00005 -0.00002 0.00049 0.00018 0.00046 0.00016 0.00048 0.00018 -0.00069 -0.00052 -0.00067 -0.00051 -0.00065 -0.00049 0.00102 0.00116 0.00109 0.00100 0.00080 0.00140 0.00120 -0.00131 -0.00150 -0.00137 -0.00170 -0.00188 -0.00176 -0.00023 -0.00030 -0.00037 0.00015 0.00008 0.00001 0.00048 0.00050 0.00059 0.00074 0.00075 0.00084 0.00011 -0.00007 0.00030 0.00012 0.00016 0.00006 -0.00002 -0.00013 -0.00030 0.00001 -0.00013 0.00018 -0.00006 -0.00016 -0.00005 0.00001 -0.00009 0.00002 0.00007 -0.00003 0.00008 0.00004 0.00017 -0.00028 -0.00015 -0.00005 -0.00023 0.00005 -0.00013 0.00004 0.00022 -0.00008 0.00010 -0.00273 -0.00270 -0.00267 -0.00260 -0.00257 -0.00254 0.00006 0.00000 0.00003 -0.00004 -0.00011 0.00029 -0.00008 0.00004 0.00004 -0.00007 0.00020 -0.00018 -0.00013 -0.00004 -0.00008 0.00009 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00004 -0.00011 -0.00004 -0.00001 0.00003 0.00011 -0.00017 0.00006 0.00001 0.00001 0.00000 0.00006 0.00001 -0.00009 0.00004 -0.00002 0.00013 -0.00007 -0.00007 0.00011 0.00008 -0.00009 0.00018 0.00000 -0.00005 0.00005 0.00012 -0.00007 -0.00005 0.00013 -0.00019 -0.00003 -0.00006 0.00011 0.00005 0.00024 0.00004 0.00000 -0.00023 0.00001 -0.00009 0.00002 0.00027 -0.00028 0.00001 -0.00006 0.00005 0.00009 -0.00007 -0.00006 -0.00013 -0.00007 0.00020 -0.00004 0.00002 -0.00008 -0.00002 0.00008 0.00004 -0.00013 0.00046 -0.00027 -0.00007 0.00024 -0.00020 -0.00019 -0.00041 -0.00017 -0.00039 -0.00017 -0.00039 0.00011 -0.00002 0.00015 0.00002 0.00005 -0.00008 -0.00053 -0.00057 -0.00056 0.00008 -0.00020 -0.00046 -0.00073 -0.00017 -0.00004 0.00002 0.00034 0.00047 0.00053 0.00024 0.00036 0.00044 -0.00026 -0.00015 -0.00007 0.00020 -0.00001 0.00007 0.00027 0.00006 0.00014 0.00000 0.00014 0.00026 0.00039 0.00024 0.00015 -0.00001 -0.00010 -0.00061 0.00014 -0.00074 0.00001 -0.00102 -0.00101 -0.00109 -0.00097 -0.00096 -0.00105 -0.00121 -0.00120 -0.00128 0.00068 -0.00083 -0.00009 -0.00159 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0.00094 0.00046 -0.00149 -0.00154 -0.00135 -0.00136 -0.00142 -0.00123 0.00001 0.00006 0.00006 -0.00011 -0.00006 -0.00006 0.00068 0.00049 0.00066 0.00100 0.00081 0.00098 0.00011 0.00007 0.00055 0.00051 0.00040 0.00020 -0.00003 -0.00023 -0.00091 0.00015 -0.00087 0.00019 -0.00108 -0.00117 -0.00114 -0.00096 -0.00105 -0.00103 -0.00114 -0.00123 -0.00120 0.00072 -0.00065 -0.00036 -0.00174 -0.00007 -0.00050 0.00013 -0.00030 -0.00028 0.00015 0.00108 0.00151 -0.00126 -0.00142 -0.00145 -0.00265 -0.00281 -0.00284 3.06219 3.06082 3.53417 3.54347 2.69014 2.70156 2.66544 2.78039 1.86860 2.62301 2.85233 2.78775 2.75454 1.95566 2.71849 2.72032 2.64579 2.09143 2.08065 2.90537 2.08783 2.08663 2.66067 2.06964 2.64222 2.06364 2.68082 2.82211 2.06909 2.09876 2.09577 2.12846 1.82861 1.93707 1.91169 1.91478 1.68954 1.92586 2.13974 2.12657 2.01536 1.88398 1.89624 2.02212 2.16133 2.12343 1.99831 2.09229 2.02558 2.16507 2.01063 1.91137 1.86691 1.87680 1.87851 1.91868 1.98005 1.88365 1.93238 1.88431 1.91921 1.85927 2.08309 2.09035 2.10971 2.12928 2.09064 2.06326 2.07494 2.11639 2.09151 2.11534 2.07990 2.08793 1.84645 1.94031 1.93710 1.90319 1.93199 1.90423 1.82792 1.86569 1.96369 1.85113 1.97077 1.97387 -0.99535 3.08211 2.97710 0.77137 0.99185 -1.21389 1.41662 -1.74777 -2.46347 0.65533 -0.48073 2.63807 3.14061 -1.07886 1.04406 0.05122 -3.07300 3.13114 0.00693 0.58174 -1.53590 2.66869 -2.50183 1.66372 -0.41488 -1.47588 2.72027 0.69162 1.60817 -0.47887 -2.50751 -1.12938 1.00689 3.07327 1.00052 3.13679 -1.08001 0.00482 -3.11206 3.13016 0.01328 3.13580 -0.00963 0.01007 -3.13536 -3.14087 -0.00864 -0.02313 3.10909 -1.10983 3.08506 0.99005 0.97683 -1.11146 3.07671 2.99872 0.91042 -1.18459 0.00923 3.12255 -3.12289 -0.00956 -0.02343 3.12334 3.12194 -0.01447 0.01332 -3.13347 -3.10042 0.03598 2.34180 -1.87668 0.22562 -0.82833 1.23638 -2.94450 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000037 0.006110 0.001245 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.822339e-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 1 1 1 1 2 3 4 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17 18 18 5 6 9 11 19 19 19 18 30 10 12 13 12 24 11 15 14 20 21 18 22 23 16 25 17 26 17 19 27 28 29 1.6205 1.6198 1.8701 1.8752 1.4236 1.4294 1.4106 1.4713 0.9889 1.3881 1.5092 1.4753 1.4578 1.0349 1.4386 1.4395 1.4001 1.1068 1.101 1.5374 1.1048 1.1042 1.4081 1.0952 1.3982 1.092 1.4186 1.4935 1.0949 1.1106 1.1091 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 5 5 5 6 6 9 18 10 10 12 1 1 12 8 8 11 1 1 10 8 8 8 9 9 20 8 8 8 18 18 22 11 11 16 10 10 17 14 14 17 15 15 16 7 7 7 13 13 28 2 2 2 3 3 4 1 1 1 1 1 1 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 6 9 11 9 11 11 30 12 13 13 12 24 24 11 15 15 10 14 14 9 20 21 20 21 21 18 22 23 22 23 23 16 25 25 17 26 26 17 19 19 16 27 27 13 28 29 28 29 29 3 4 16 4 16 16 121.9536 104.7667 110.9835 109.5328 109.7051 96.8139 110.3306 122.594 121.8446 115.4754 107.9341 108.649 115.8383 123.8343 121.6652 114.4935 119.8789 116.0568 124.0503 115.1911 109.5312 106.9729 107.525 107.6254 109.9301 113.4364 107.9199 110.7199 107.9739 109.9659 106.53 119.3525 119.7508 120.8939 121.9986 119.7877 118.2134 118.878 121.2595 119.8446 121.2085 119.1736 119.6171 105.7964 111.168 110.9896 109.0403 110.6943 109.1082 104.7389 106.8709 112.5279 106.0652 112.9007 113.1073 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 5 6 6 11 11 5 5 6 6 9 9 30 30 30 12 12 13 13 10 10 10 13 13 13 10 10 10 12 12 12 1 1 1 24 24 24 8 8 15 15 8 8 11 11 1 1 10 10 8 8 8 22 22 22 23 23 23 11 11 25 25 10 10 26 26 14 14 19 19 14 14 14 17 17 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 11 11 11 11 11 11 18 18 18 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 12 12 12 12 12 12 11 11 11 11 15 15 15 15 14 14 14 14 18 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 12 24 12 24 12 24 10 14 10 14 10 14 13 28 29 11 15 11 15 9 20 21 9 20 21 18 22 23 18 22 23 8 20 21 8 20 21 1 14 1 14 17 26 17 26 16 25 16 25 7 28 29 7 28 29 7 28 29 17 19 17 19 16 27 16 27 15 27 15 27 2 3 4 2 3 -57.0464 176.6045 170.5583 44.2093 56.8109 -69.5381 81.1998 -100.1086 -141.1161 37.5755 -27.5089 151.1828 179.9153 -61.8479 59.7901 2.8732 -176.1041 179.3475 0.3703 33.4164 -87.9122 152.982 -143.2663 95.4051 -23.7007 -84.5621 155.8565 39.6234 92.1479 -27.4335 -143.6666 -64.7478 57.6622 176.0474 57.2683 179.6783 -61.9365 0.2696 -178.3118 179.313 0.7316 179.6451 -0.5633 0.5787 -179.6298 -179.9059 -0.504 -1.2752 178.1268 -63.5271 176.8276 56.791 56.0234 -63.6219 176.3415 171.8789 52.2336 -67.803 0.4873 178.9465 -178.9076 -0.4485 -1.3385 178.9826 178.8668 -0.8121 0.7788 -179.5437 -177.7026 1.9749 134.2475 -107.4443 13.0104 -47.3081 71.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.17880959999985 AuxInfo=1/0/N:17,15,13,18,14,12,16,10,11,19,2,3,4,9,8,7,5,6,1/E:(11,12,13)(17,18)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,17.1,18.1/rA:30SFFFO1O1ONNC3C3CCC3C3C3C3CCHHHHHHHHHHH/rB:;;;s1;s1;;;s1;s8;s1s10;s8s9;s8;s11;s10;s14;s15s16;s7s13;s2s3s4s16;s12;s12;s13;s13;s9;s14;s15;s17;s18;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.356921 0.000000 5.474382 2.168819 0.000000 5.461904 2.174389 2.174521 0.000000 1.449340 6.823382 6.116110 5.592812 0.000000 1.449387 6.539300 5.204774 5.612778 2.532259 0.000000 5.311105 8.298058 8.258095 8.766940 6.250815 5.993421 0.000000 3.119062 6.409576 6.419808 6.398685 3.764386 4.245017 2.878220 0.000000 1.699527 7.430907 6.728752 6.878963 2.579076 2.558580 4.001040 2.438965 0.000000 2.775660 5.054079 5.058632 5.034630 3.497724 3.771754 3.894504 1.394786 2.882367 0.000000 1.767054 4.804881 4.318425 4.295492 2.580884 2.608366 4.929230 2.472535 2.666847 1.411442 0.000000 2.670323 7.480442 7.201847 7.127611 3.149395 3.848950 3.292039 1.459018 1.470724 2.483724 2.932208 0.000000 4.574253 7.019285 7.371003 7.325317 5.118393 5.683418 2.399804 1.458823 3.725425 2.482970 3.800087 2.487997 0.000000 2.690877 3.674867 3.000635 2.982260 3.304139 3.022622 6.100085 3.761095 3.951240 2.472499 1.402258 4.333043 4.954122 0.000000 4.042802 4.140030 4.652261 4.633781 4.694675 4.877361 4.413427 2.447316 4.275706 1.411718 2.381834 3.782274 2.881898 2.774635 0.000000 3.998741 2.392426 2.391751 2.377669 4.562604 4.347898 6.421736 4.254261 5.051077 2.859653 2.413318 5.171704 5.146719 1.387608 2.418269 0.000000 4.529019 2.739064 3.464394 3.450805 5.133442 5.118541 5.686498 3.740079 5.178620 2.466602 2.764992 4.947925 4.282108 2.396111 1.401137 1.387702 0.000000 5.368995 7.386893 7.676971 8.014070 6.197165 6.212290 1.421815 2.461503 4.373941 3.283577 4.564823 3.425108 1.517856 5.619242 3.434991 5.690270 4.738603 0.000000 5.178325 1.366339 1.366239 1.365193 5.637747 5.279047 7.831282 5.744712 6.402385 4.350130 3.783485 6.630482 6.599549 2.497249 3.785700 1.490490 2.496491 7.079582 0.000000 2.896086 7.743927 7.569862 7.182896 2.831281 4.246284 4.206791 2.102218 2.107988 2.946694 3.270219 1.096542 2.960096 4.596954 4.187510 5.458868 5.288997 4.180661 6.876439 0.000000 3.601313 8.414263 8.146934 8.180621 4.102147 4.619514 2.790430 2.112129 2.076900 3.370058 3.954401 1.096186 2.603675 5.354673 4.552439 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|21 H 1S|2S|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 0.74090 1.22757 0.97523 1.00590 1.14058 0.44662 1.79796 1.80019 1.80114 0.20885 0.20835 0.20681 0.72558 0.74949 0.76821 0.47967 0.42918 0.20939 1.13097 0.86127 1.02832 0.90045 1.35914 1.16879 1.40937 0.45777 0.33842 0.49780 1.13098 0.86127 1.02867 0.90487 1.38495 1.37371 1.17516 0.46955 0.47405 0.34168 1.13098 0.86127 1.02869 0.90470 1.34911 1.31222 1.27289 0.44638 0.43281 0.40516 1.13257 0.85900 0.96153 1.01714 1.20910 1.19431 0.99469 0.44356 0.41090 0.29051 1.13256 0.85902 0.96018 1.01958 1.17809 1.19772 1.02814 0.43839 0.41355 0.31724 1.13229 0.85953 0.94500 0.89323 1.15598 1.08000 1.22950 0.41315 0.28408 0.42239 1.15907 0.83113 0.80787 0.71123 0.94936 0.95520 1.20745 0.06482 0.07228 0.42142 1.15926 0.83101 0.82209 0.78444 0.98296 1.12917 0.98048 0.25139 0.39006 0.21852 1.17434 0.81393 0.76716 0.26009 0.84542 0.94812 0.80150 -0.06678 -0.26887 0.17356 1.17414 0.81381 0.73350 0.58596 0.92500 0.86333 0.89587 0.14255 -0.07908 0.24788 1.17430 0.81423 0.73813 0.65005 0.91934 0.77692 0.93472 0.14883 0.07029 0.22298 1.17425 0.81420 0.73512 0.62373 0.92346 0.82735 0.92011 0.20106 0.10435 0.11872 1.17433 0.81390 0.75330 0.56949 0.91875 0.96154 0.75236 0.04915 0.14533 0.18583 1.17427 0.81405 0.74718 0.52346 0.92406 0.92164 0.80862 0.02794 0.10848 0.26272 1.17418 0.81404 0.75261 0.36552 0.87495 0.94118 0.86109 -0.09162 -0.24036 0.22156 1.17436 0.81395 0.75260 0.58932 0.93303 0.95053 0.74259 0.11425 0.15145 0.21575 1.17433 0.81425 0.74768 0.57681 0.88498 0.88507 0.85376 0.16879 0.11949 0.10355 1.17469 0.81375 0.82030 0.27085 0.93334 0.70730 0.71800 0.11516 0.11000 0.08268 0.51389 0.18471 0.51262 0.21584 0.51426 0.22954 0.51638 0.24908 0.48340 0.17036 0.51002 0.19357 0.51910 0.23163 0.51443 0.21187 0.51843 0.24758 0.52149 0.25850 0.49942 0.15300 4.9867 -5.8470 -0.9411 7.7421 -127.5573 -128.5019 -122.2609 -1.3661 -3.4576 6.2877 -1.4506 -2.3952 3.8458 -1.3661 -3.4576 6.2877 -21.8918 -136.5640 0.0390 -30.3805 16.4996 -31.2140 -9.6757 -26.2940 -8.1866 22.9982 -5069.4501 -2258.9272 -456.1042 94.9145 -150.8715 -102.4057 18.3117 3.6061 -1.5034 -1136.3614 -849.0171 -493.8321 95.5009 -18.7984 22.5924 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 0 285.17880959999985 AuxInfo=1/0/N:17,15,13,18,14,12,16,10,11,19,2,3,4,9,8,7,5,6,1/E:(11,12,13)(17,18)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,17.1,18.1/rA:30SFFFO1O1ONNC3C3CCC3C3C3C3CCHHHHHHHHHHH/rB:;;;s1;s1;;;s1;s8;s1s10;s8s9;s8;s11;s10;s14;s15s16;s7s13;s2s3s4s16;s12;s12;s13;s13;s9;s14;s15;s17;s18;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.350940 0.000000 6.115931 2.259518 0.000000 5.297644 2.276403 2.269142 0.000000 1.620460 6.946554 7.174159 6.023403 0.000000 1.619784 6.652553 6.017420 5.116960 2.833345 0.000000 5.317161 8.650781 8.100770 8.716239 6.127038 6.281354 0.000000 3.180986 6.461876 6.437132 6.487192 3.728508 4.561536 2.915830 0.000000 1.870081 7.540006 7.104873 6.771173 2.769094 2.854199 3.774275 2.505177 0.000000 2.876391 5.109264 5.095085 5.129121 3.651036 4.085318 3.923296 1.388071 2.968542 0.000000 1.875175 4.755340 4.625974 4.190137 2.884172 2.861514 4.952530 2.494000 2.800999 1.438606 0.000000 2.702089 7.545996 7.415970 7.193235 3.078703 4.076022 3.114575 1.509238 1.457795 2.541958 3.003690 0.000000 4.649653 7.165156 7.217067 7.560263 5.076249 6.008869 2.399955 1.475300 3.737832 2.502835 3.847008 2.523830 0.000000 2.789833 3.613517 3.444369 2.793745 3.737263 3.175941 6.123442 3.784408 4.059325 2.507099 1.400123 4.402419 5.009307 0.000000 4.175786 4.280561 4.401822 4.873035 4.926080 5.202693 4.488070 2.469137 4.362297 1.439473 2.420488 3.868939 2.922267 2.823377 0.000000 4.119521 2.426220 2.436278 2.423627 4.983458 4.539820 6.476486 4.284100 5.152571 2.896169 2.423981 5.258525 5.209380 1.408052 2.454148 0.000000 4.653351 2.929772 3.128415 3.729069 5.458426 5.384908 5.750328 3.750478 5.257194 2.481946 2.779574 5.023041 4.320349 2.433995 1.398198 1.418591 0.000000 5.447787 7.704892 7.377370 8.109354 6.191754 6.555430 1.471276 2.518802 4.284585 3.318500 4.610245 3.387555 1.537411 5.660676 3.483681 5.739786 4.776620 0.000000 5.309371 1.423615 1.429439 1.410583 6.134921 5.418668 7.871968 5.776824 6.506013 4.389173 3.803713 6.723092 6.660783 2.528983 3.812483 1.493527 2.520270 7.111858 0.000000 2.805854 7.775539 7.914183 7.416896 2.551333 4.317406 4.060029 2.149317 2.078880 3.044301 3.343435 1.106752 3.072913 4.698063 4.360440 5.615667 5.455733 4.220199 7.052564 0.000000 3.687075 8.461105 8.229302 8.182921 4.061744 4.910990 2.450867 2.111914 2.075906 3.364341 4.005018 1.101011 2.528152 5.391436 4.541918 6.167345 5.794346 3.079462 7.640698 1.807723 0.000000 5.031486 8.115097 8.256843 8.451749 5.203978 6.467367 2.576606 2.097653 3.935956 3.353797 4.568183 2.547994 1.104816 5.828586 3.945301 6.158546 5.336782 2.152335 7.628402 2.860690 2.260738 0.000000 5.203033 6.722038 7.042803 7.426105 5.507450 6.601538 3.368913 2.132726 4.605767 2.707835 4.114532 3.393544 1.104216 5.095213 2.658352 5.050408 3.984581 2.177677 6.429972 3.741326 3.557643 1.770342 0.000000 2.409574 7.543106 6.813290 6.745318 3.649351 2.944104 3.463294 2.804626 1.034930 3.130776 3.004190 2.123992 3.912452 4.121553 4.370243 5.117443 5.204252 4.091658 6.417530 2.995770 2.465088 4.266923 4.825763 0.000000 2.862937 3.939260 3.651393 2.457867 3.764590 2.760847 6.945341 4.656298 4.421647 3.485413 2.163740 5.019307 5.973219 1.095232 3.918224 2.183064 3.436934 6.623279 2.766017 5.233657 6.031931 6.726859 6.125747 4.494230 0.000000 5.067450 4.935218 5.123289 5.829230 5.731211 6.172693 4.238087 2.720728 4.959610 2.196920 3.426614 4.226267 2.574603 3.914753 1.092029 3.428213 2.142700 2.980544 4.662214 4.741756 4.691841 3.609852 2.049349 4.944364 5.009661 0.000000 5.748097 2.703020 3.084742 4.092035 6.516067 6.439876 6.377630 4.622943 6.299171 3.463978 3.874395 5.985917 4.938587 3.426543 2.155495 2.178605 1.094875 5.259362 2.724955 6.424814 6.685615 5.971862 4.432699 6.202172 4.345974 2.448214 0.000000 6.505303 8.354037 8.128651 8.974339 7.144687 7.656293 2.139684 3.457591 5.329452 4.257384 5.616447 4.321049 2.170528 6.623019 4.207359 6.569065 5.466336 1.110623 7.894601 5.040472 3.900025 2.499357 2.455285 5.171292 7.623600 3.468625 5.783005 0.000000 5.419263 6.992020 6.482268 7.432543 6.369247 6.360039 2.136259 2.775080 4.481767 3.108868 4.330190 3.844646 2.190595 5.174962 2.980007 5.089627 4.102016 1.109050 6.368434 4.754098 3.756340 3.083992 2.580563 4.120785 6.152056 2.512461 4.507579 1.808287 0.000000 6.048700 9.168189 8.428501 9.233694 6.979807 6.848526 0.988855 3.818515 4.484610 4.685569 5.665257 4.018779 3.283232 6.744750 5.116943 7.029903 6.290842 2.038000 8.356131 5.000368 3.332028 3.498777 4.156175 3.996829 7.546312 4.818972 6.839876 2.436474 2.420567 0.000000 0.4727353 0.2180231 0.1663497 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= 210 210 210 210 211 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 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= 9870 NPrTT= 50517 LenC2= 8564 LenP2D= 27622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.68D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1418.33069326834 -1418.21669693013 0.113996338207 -1418.74173060947 -0.525033679340 -1418.79743450270 -0.055703893232 -1418.91810218995 -0.120667687246 -1418.92471327317 -0.006611083222 -1418.92674927313 -0.002035999958 -1418.92709926417 -0.000349991046 -1418.92712785807 -0.000028593893 -1418.92713016986 -0.000002311790 -1418.92699620226 0.000133967594 -1418.92699652566 -0.000000323402 -1418.92699645697 0.000000068695 -1418.92699665854 -0.000000201576 -1418.92699667256 -0.000000014013 -1418.92699667328 -0.000000000723 -1418.92699667340 -0.000000000122 -1418.92699667347 -0.000000000067 -1418.92699667341 0.000000000055 -1418.92699667 19 1.415685244342e+03 -6.802518615847e+03 2.238080221024e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.96192658e+00 -2.30036951e+00 -3.70249606e-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 16 9 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.031078225 -0.105922391 0.006593978 -0.009997937 -0.041594937 -0.005486796 -0.008163276 0.018326440 0.041644386 -0.017084995 0.029048950 -0.033029786 -0.002863241 0.085022710 -0.156813437 -0.057219167 0.084645941 0.146870588 0.028994666 0.001613226 0.011750376 -0.008509369 -0.007760331 0.003391656 0.052048330 -0.024666220 0.005174692 0.005686192 -0.006677744 -0.002875289 -0.021173040 -0.023052124 0.001832800 0.005545596 0.020626015 0.001378672 0.001983848 -0.005044408 -0.010796454 0.006595256 0.008137536 -0.000515453 -0.008679901 -0.017711015 0.000010756 -0.013256940 -0.002711715 0.001636758 0.015929141 -0.011100870 -0.003474257 -0.007688707 -0.013318536 -0.005225383 0.024065544 -0.002254218 -0.002605283 -0.001974159 0.006625050 -0.006478010 0.003014983 -0.003851441 0.000881932 0.004694378 0.002885705 -0.000185114 -0.006518135 -0.002874232 -0.003598500 -0.005071951 0.006105126 0.000290966 -0.000026165 0.006260203 0.002242704 0.005010366 -0.001649638 -0.001030289 -0.003159850 -0.003263960 -0.000201500 0.004669387 -0.003841857 -0.000542582 -0.011762091 -0.005216249 -0.000122963 -0.006166990 0.013214985 0.009280833 0.156813437 0.031837662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1419.00378455521 -1419.00738185062 -0.003597295411 -1419.00734689190 0.000034958721 -1419.00739225647 -0.000045364575 -1419.00740610038 -0.000013843909 -1419.00741183853 -0.000005738152 -1419.00732832346 0.000083515077 -1419.00732863406 -0.000000310606 -1419.00732832522 0.000000308843 -1419.00732881179 -0.000000486568 -1419.00732882840 -0.000000016612 -1419.00732883336 -0.000000004957 -1419.00732883365 -0.000000000298 -1419.00732883372 -0.000000000069 -1419.00732883370 0.000000000025 -1419.00732883 15 1.413452191005e+03 -6.701164580346e+03 2.189706484660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -88.317557 -24.308871 -24.302781 -24.298571 -18.800363 -18.781489 -18.777168 -14.068345 -14.047082 -10.154925 -10.008394 -9.995293 -9.988074 -9.977516 -9.974258 -9.957743 -9.955318 -9.953169 -9.947139 -7.908821 -5.928479 -5.927141 -5.925929 -1.187499 -1.115210 -1.105072 -0.994559 -0.967077 -0.921805 -0.895952 -0.851374 -0.825523 -0.757348 -0.733292 -0.720245 -0.675385 -0.649653 -0.632438 -0.609482 -0.580923 -0.563515 -0.534778 -0.524383 -0.518663 -0.514142 -0.496166 -0.495270 -0.476959 -0.458251 -0.449529 -0.437538 -0.432927 -0.429040 -0.413867 -0.411098 -0.400981 -0.390256 -0.388807 -0.384512 -0.380475 -0.376626 -0.360558 -0.359372 -0.357103 -0.345568 -0.342858 -0.327549 -0.302754 -0.281699 -0.272088 -0.261774 -0.261068 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6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 H 1S 2S 21 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|21 H 1S|2S|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 0.74103 1.22737 0.97809 1.00470 1.12625 0.64328 1.79687 1.79716 1.79702 0.20968 0.20909 0.20785 0.69331 0.70227 0.71300 0.48931 0.42963 0.29378 1.13103 0.86124 1.03022 0.91484 1.34021 1.29545 1.27143 0.45551 0.44308 0.42626 1.13104 0.86124 1.03082 0.91430 1.39907 1.35611 1.14916 0.48941 0.47878 0.35965 1.13102 0.86123 1.03091 0.91115 1.35368 1.15025 1.40724 0.46046 0.35441 0.49988 1.13289 0.85887 0.98185 1.01861 1.20069 1.19902 0.85588 0.48403 0.46974 0.30384 1.13289 0.85885 0.98399 1.01567 1.13839 1.11254 1.00398 0.46093 0.42053 0.38526 1.13234 0.85954 0.94195 0.91767 1.21265 1.15513 1.07250 0.43425 0.43970 0.29788 1.15914 0.83109 0.81113 0.72974 0.94054 0.94782 1.19237 0.03619 0.08809 0.41864 1.15965 0.83062 0.85460 0.83333 0.94180 1.08436 0.93347 0.30819 0.35083 0.13677 1.17440 0.81400 0.76724 0.29850 0.84782 0.93104 0.79080 -0.06380 -0.29447 0.17404 1.17431 0.81384 0.72988 0.65397 0.90835 0.79614 0.89853 0.14221 -0.08910 0.26763 1.17436 0.81419 0.74096 0.65734 0.89997 0.78068 0.93068 0.14655 0.09668 0.19253 1.17429 0.81421 0.73352 0.64514 0.91724 0.82295 0.90827 0.20069 0.10655 0.11154 1.17437 0.81393 0.75267 0.59721 0.91302 0.96048 0.74244 0.06878 0.17188 0.19662 1.17430 0.81408 0.74765 0.52219 0.91889 0.90705 0.81337 0.02846 0.11004 0.27176 1.17421 0.81412 0.74950 0.38893 0.86161 0.92520 0.86754 -0.10824 -0.22280 0.22952 1.17440 0.81397 0.75461 0.57203 0.92680 0.94038 0.73974 0.09977 0.11127 0.21139 1.17443 0.81427 0.74622 0.60713 0.86429 0.85309 0.86110 0.14973 0.11317 0.11131 1.17489 0.81370 0.81324 0.36330 0.90292 0.68221 0.69797 0.10966 0.10611 0.08260 0.50590 0.19157 0.50552 0.20275 0.51117 0.23047 0.51297 0.25659 0.48856 0.19676 0.50342 0.19289 0.51657 0.24326 0.51176 0.22678 0.51310 0.27760 0.51418 0.26416 0.48610 0.15053 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 F F F O O O N N C C C C C C C C C C H H H H H H H H H H H 0.940309 -0.169267 -0.169587 -0.160252 -0.505410 -0.513032 -0.463620 -0.154751 -0.433637 0.560437 -0.295774 -0.433931 -0.434379 -0.391414 -0.307793 0.320415 -0.344358 -0.294732 0.253400 0.302528 0.291732 0.258354 0.230438 0.314680 0.303692 0.240170 0.261452 0.209301 0.221663 0.363367 0.00000 2.60525001e+00 -3.51486915e+00 4.12852534e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6219 -8.9339 1.0494 11.1698 -120.2400 -127.5954 -118.8962 -17.6941 6.4829 0.9857 2.0038 -5.3515 3.3477 -17.6941 6.4829 0.9857 63.9848 -185.8690 42.1905 -8.2031 -53.4415 16.9931 14.7106 -44.4154 15.6257 -6.6670 -4875.5062 -2473.2518 -480.1008 -271.6237 138.7075 -210.3494 54.2931 125.4431 56.9957 -1094.0961 -770.4373 -501.3834 -36.8755 71.6638 -86.1319 0 -1419.0073288 6.922E-9 6.631E-5 1.4897931,-3.9787194,2.4889263,-13.1551509,4.8198666,0.7328109 C01 [X(C10H11F3N2O3S1)] 2.60525 -3.5148691 0.4128525 @ -0.000077229 0.000070100 0.000042846 0.000088348 -0.000013431 0.000023080 -0.000052005 -0.000053585 0.000127144 0.000101761 -0.000036977 0.000028772 0.000003832 0.000009248 -0.000009523 0.000042008 -0.000055029 -0.000051564 0.000036960 0.000007300 0.000076864 -0.000054296 -0.000089255 -0.000061516 0.000072341 -0.000155939 -0.000032635 0.000060566 0.000100495 0.000046506 -0.000011262 -0.000091967 -0.000064849 -0.000015301 0.000182964 0.000109309 -0.000073785 0.000071921 -0.000014816 0.000031341 -0.000041015 0.000174767 -0.000036904 -0.000041393 0.000025944 -0.000080969 0.000225510 -0.000201044 -0.000032706 -0.000063401 0.000091201 -0.000026693 -0.000079621 -0.000021271 0.000041577 0.000090150 -0.000089628 -0.000002821 -0.000030361 -0.000007059 -0.000001968 -0.000020799 0.000006195 0.000012811 -0.000016500 0.000004557 0.000029267 0.000024323 0.000002369 -0.000003828 0.000043707 -0.000023444 -0.000039353 -0.000040154 -0.000044030 -0.000009871 0.000004090 -0.000014295 -0.000001029 -0.000035536 -0.000054284 -0.000030929 -0.000006397 -0.000002664 0.000016137 0.000000995 -0.000022241 0.000014000 0.000040558 -0.000044696 285.17880959999985 AuxInfo=1/0/N:17,15,13,18,14,12,16,10,11,19,2,3,4,9,8,7,5,6,1/E:(11,12,13)(17,18)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,17.1,18.1/rA:30SFFFO1O1ONNC3C3CCC3C3C3C3CCHHHHHHHHHHH/rB:;;;s1;s1;;;s1;s8;s1s10;s8s9;s8;s11;s10;s14;s15s16;s7s13;s2s3s4s16;s12;s12;s13;s13;s9;s14;s15;s17;s18;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000074521 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H11F3N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.17880959999985 0 1 AuxInfo=1/0/N:17,15,13,18,14,12,16,10,11,19,2,3,4,9,8,7,5,6,1/E:(11,12,13)(17,18)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,17.1,18.1/rA:30SFFFO1O1ONNC3C3CCC3C3C3C3CCHHHHHHHHHHH/rB:;;;s1;s1;;;s1;s8;s1s10;s8s9;s8;s11;s10;s14;s15s16;s7s13;s2s3s4s16;s12;s12;s13;s13;s9;s14;s15;s17;s18;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23182.inp" -scrdir="/scratch/" chk=000074521-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 000074521 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 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000259 0.000089 0.133090 0.031232 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.405936e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1678.9986149470 220 512 220 76 76 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 0 285.17880959999985 AuxInfo=1/0/N:17,15,13,18,14,12,16,10,11,19,2,3,4,9,8,7,5,6,1/E:(11,12,13)(17,18)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,17.1,18.1/rA:30SFFFO1O1ONNC3C3CCC3C3C3C3CCHHHHHHHHHHH/rB:;;;s1;s1;;;s1;s8;s1s10;s8s9;s8;s11;s10;s14;s15s16;s7s13;s2s3s4s16;s12;s12;s13;s13;s9;s14;s15;s17;s18;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.350940 0.000000 6.115931 2.259518 0.000000 5.297645 2.276403 2.269142 0.000000 1.620461 6.946555 7.174160 6.023404 0.000000 1.619783 6.652553 6.017420 5.116960 2.833345 0.000000 5.317162 8.650781 8.100769 8.716239 6.127039 6.281354 0.000000 3.180986 6.461876 6.437132 6.487192 3.728508 4.561535 2.915830 0.000000 1.870080 7.540006 7.104873 6.771173 2.769095 2.854199 3.774275 2.505177 0.000000 2.876391 5.109264 5.095084 5.129121 3.651037 4.085318 3.923296 1.388072 2.968542 0.000000 1.875175 4.755340 4.625975 4.190138 2.884172 2.861514 4.952529 2.493999 2.800999 1.438606 0.000000 2.702089 7.545996 7.415970 7.193236 3.078704 4.076022 3.114575 1.509238 1.457796 2.541958 3.003690 0.000000 4.649653 7.165156 7.217067 7.560263 5.076249 6.008867 2.399955 1.475300 3.737832 2.502834 3.847007 2.523829 0.000000 2.789833 3.613517 3.444369 2.793745 3.737263 3.175941 6.123442 3.784408 4.059325 2.507098 1.400123 4.402420 5.009307 0.000000 4.175786 4.280561 4.401822 4.873035 4.926080 5.202692 4.488069 2.469136 4.362297 1.439472 2.420487 3.868938 2.922266 2.823377 0.000000 4.119520 2.426221 2.436278 2.423628 4.983458 4.539819 6.476486 4.284099 5.152571 2.896168 2.423981 5.258525 5.209379 1.408051 2.454148 0.000000 4.653351 2.929772 3.128414 3.729069 5.458427 5.384908 5.750328 3.750479 5.257194 2.481946 2.779574 5.023041 4.320349 2.433994 1.398198 1.418590 0.000000 5.447787 7.704892 7.377370 8.109354 6.191754 6.555430 1.471276 2.518802 4.284585 3.318500 4.610244 3.387554 1.537411 5.660676 3.483680 5.739785 4.776620 0.000000 5.309371 1.423615 1.429438 1.410584 6.134922 5.418668 7.871968 5.776824 6.506013 4.389172 3.803713 6.723092 6.660782 2.528983 3.812483 1.493528 2.520270 7.111858 0.000000 2.805854 7.775539 7.914183 7.416897 2.551333 4.317406 4.060029 2.149317 2.078880 3.044301 3.343435 1.106752 3.072912 4.698063 4.360439 5.615667 5.455733 4.220199 7.052564 0.000000 3.687075 8.461105 8.229302 8.182922 4.061744 4.910990 2.450868 2.111914 2.075907 3.364341 4.005018 1.101011 2.528152 5.391437 4.541918 6.167345 5.794347 3.079462 7.640698 1.807723 0.000000 5.031486 8.115097 8.256843 8.451749 5.203978 6.467367 2.576607 2.097653 3.935956 3.353797 4.568182 2.547993 1.104816 5.828586 3.945301 6.158546 5.336782 2.152336 7.628401 2.860689 2.260738 0.000000 5.203032 6.722038 7.042803 7.426105 5.507450 6.601537 3.368912 2.132725 4.605766 2.707835 4.114531 3.393544 1.104216 5.095212 2.658352 5.050407 3.984582 2.177676 6.429972 3.741326 3.557643 1.770341 0.000000 2.409574 7.543106 6.813290 6.745318 3.649351 2.944103 3.463294 2.804627 1.034930 3.130776 3.004190 2.123993 3.912452 4.121552 4.370243 5.117443 5.204252 4.091659 6.417530 2.995770 2.465089 4.266923 4.825763 0.000000 2.862936 3.939260 3.651393 2.457868 3.764590 2.760846 6.945341 4.656298 4.421647 3.485413 2.163740 5.019307 5.973218 1.095232 3.918224 2.183064 3.436934 6.623279 2.766017 5.233657 6.031931 6.726859 6.125746 4.494229 0.000000 5.067450 4.935218 5.123289 5.829231 5.731211 6.172693 4.238087 2.720728 4.959610 2.196920 3.426614 4.226267 2.574602 3.914753 1.092030 3.428213 2.142701 2.980544 4.662214 4.741756 4.691841 3.609852 2.049348 4.944364 5.009661 0.000000 5.748096 2.703020 3.084742 4.092035 6.516067 6.439876 6.377630 4.622943 6.299171 3.463978 3.874395 5.985917 4.938587 3.426543 2.155496 2.178605 1.094875 5.259362 2.724955 6.424814 6.685616 5.971862 4.432699 6.202172 4.345974 2.448214 0.000000 6.505303 8.354036 8.128651 8.974339 7.144687 7.656292 2.139683 3.457590 5.329452 4.257383 5.616446 4.321048 2.170528 6.623018 4.207358 6.569065 5.466336 1.110623 7.894600 5.040471 3.900024 2.499357 2.455285 5.171293 7.623599 3.468625 5.783005 0.000000 5.419263 6.992021 6.482269 7.432543 6.369248 6.360040 2.136259 2.775081 4.481768 3.108869 4.330190 3.844646 2.190595 5.174962 2.980007 5.089628 4.102017 1.109050 6.368434 4.754098 3.756340 3.083992 2.580563 4.120786 6.152057 2.512461 4.507579 1.808286 0.000000 6.048700 9.168189 8.428501 9.233694 6.979807 6.848525 0.988855 3.818516 4.484610 4.685569 5.665256 4.018778 3.283232 6.744749 5.116942 7.029903 6.290842 2.038000 8.356130 5.000367 3.332028 3.498778 4.156174 3.996829 7.546312 4.818972 6.839876 2.436474 2.420567 0.000000 C10H11F3N2O3S 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 0 285.17880959999985 AuxInfo=1/0/N:17,15,13,18,14,12,16,10,11,19,2,3,4,9,8,7,5,6,1/E:(11,12,13)(17,18)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,17.1,18.1/rA:30SFFFO1O1ONNC3C3CCC3C3C3C3CCHHHHHHHHHHH/rB:;;;s1;s1;;;s1;s8;s1s10;s8s9;s8;s11;s10;s14;s15s16;s7s13;s2s3s4s16;s12;s12;s13;s13;s9;s14;s15;s17;s18;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4727353 0.2180232 0.1663498 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= 9870 NPrTT= 50517 LenC2= 8564 LenP2D= 27622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.68D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 211 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1418.36282458530 -1417.83095146768 0.531873117626 -1418.50545371496 -0.674502247280 -1418.56103630345 -0.055582588497 -1418.95169970044 -0.390663396983 -1418.94176827203 0.009931428403 -1418.98942847222 -0.047660200186 -1419.00682850096 -0.017400028738 -1419.00702432689 -0.000195825932 -1419.00725200115 -0.000227674257 -1419.00725714942 -0.000005148268 -1419.00725902723 -0.000001877812 -1419.00736953350 -0.000110506274 -1419.00736943596 0.000000097542 -1419.00736970944 -0.000000273479 -1419.00736995084 -0.000000241398 -1419.00737001547 -0.000000064635 -1419.00737002415 -0.000000008675 -1419.00737002414 0.000000000010 -1419.00737002416 -0.000000000025 -1419.00737002418 -0.000000000020 -1419.00737002 21 1.413451996797e+03 -6.701164305592e+03 2.189706323823e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 939524096 MDV= 643857082 LenX= 643857082 LenY= 643808241 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= 24310 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906120. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.18D-14 1.08D-09 XBig12= 5.08D+02 1.43D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.18D-14 1.08D-09 XBig12= 1.96D+02 4.46D+00. 90 vectors produced by pass 2 Test12= 1.18D-14 1.08D-09 XBig12= 6.43D-01 1.60D-01. 90 vectors produced by pass 3 Test12= 1.18D-14 1.08D-09 XBig12= 6.85D-04 3.08D-03. 79 vectors produced by pass 4 Test12= 1.18D-14 1.08D-09 XBig12= 1.89D-07 4.04D-05. 16 vectors produced by pass 5 Test12= 1.18D-14 1.08D-09 XBig12= 1.50D-11 3.46D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.08D-09 XBig12= 3.04D-15 6.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 458 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.128 -2.328 168.532 -6.753 6.605 108.525 414.333 -13.181 329.869 -39.588 19.751 244.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2128.100S Tue Jun 6 15:51:38 2017 -88.31756 -24.30888 -24.30278 -24.29857 -18.80036 -18.78149 -18.77716 -14.06836 -14.04707 -10.15493 -10.00841 -9.99529 -9.98807 -9.97751 -9.97427 -9.95775 -9.95532 -9.95317 -9.94714 -7.90882 -5.92848 -5.92714 -5.92593 -1.18750 -1.11521 -1.10508 -0.99456 -0.96708 -0.92181 -0.89595 -0.85137 -0.82553 -0.75735 -0.73330 -0.72025 -0.67539 -0.64965 -0.63244 -0.60948 -0.58093 -0.56352 -0.53478 -0.52438 -0.51867 -0.51415 -0.49616 -0.49527 -0.47696 -0.45825 -0.44953 -0.43754 -0.43293 -0.42904 -0.41387 -0.41110 -0.40098 -0.39026 -0.38881 -0.38451 -0.38047 -0.37663 -0.36056 -0.35937 -0.35711 -0.34557 -0.34286 -0.32755 -0.30276 -0.28170 -0.27209 -0.26178 -0.26107 -0.25279 -0.24802 -0.24484 -0.21452 -0.09685 -0.09043 -0.08014 -0.05686 -0.01077 -0.00406 0.00366 0.02999 0.04166 0.04583 0.04883 0.05723 0.06717 0.07444 0.07884 0.09445 0.09875 0.10120 0.10995 0.11737 0.13495 0.13957 0.14313 0.15609 0.16443 0.16759 0.17943 0.20006 0.21420 0.22089 0.23487 0.23956 0.25087 0.26042 0.26245 0.27187 0.28155 0.28985 0.30385 0.31162 0.32047 0.32095 0.33314 0.33931 0.34850 0.35558 0.35979 0.36885 0.37905 0.38225 0.40256 0.40830 0.41422 0.42336 0.42827 0.43971 0.45285 0.45588 0.47827 0.50106 0.52437 0.52646 0.55983 0.57363 0.58349 0.59502 0.61256 0.62018 0.62399 0.65234 0.66596 0.67827 0.70145 0.72566 0.74001 0.75310 0.75798 0.76611 0.77295 0.78493 0.80354 0.81478 0.82520 0.82954 0.84399 0.87283 0.88117 0.88372 0.91309 0.92283 0.93818 0.95522 0.96092 0.97868 0.98374 1.00469 1.01533 1.02376 1.03924 1.05599 1.07834 1.08668 1.10003 1.10274 1.12362 1.12555 1.16556 1.19631 1.20903 1.25219 1.30925 1.34066 1.36194 1.41498 1.43811 1.52217 1.55629 1.60752 1.77757 1.85379 2.18736 5.05129 5.06155 5.12735 7.43846 22.20546 22.39509 22.44965 22.50409 22.53056 22.55778 22.57298 22.63110 22.70022 22.75372 31.42356 31.51951 41.41965 41.42847 41.43532 52.90089 52.93296 53.06176 191.69044 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 F F F O O O N N C C C C C C C C C C H H H H H H H H H H H 0.940492 -0.169272 -0.169593 -0.160271 -0.505436 -0.512999 -0.463533 -0.154699 -0.433651 0.560389 -0.296088 -0.433851 -0.434179 -0.391471 -0.307806 0.320376 -0.344292 -0.294916 0.253486 0.302490 0.291714 0.258309 0.230407 0.314682 0.303739 0.240184 0.261430 0.209293 0.221703 0.363363 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 S F F F O O O N N C C C C C C C C C C 0.940492 -0.169272 -0.169593 -0.160271 -0.505436 -0.512999 -0.100170 -0.154699 -0.118969 0.560389 -0.296088 0.160353 0.054537 -0.087732 -0.067622 0.320376 -0.082862 0.136081 0.253486 0.00000 2.42816878e+00 -3.65641147e+00 2.13442191e-01 2.08127945e+02 -2.32814224e+00 1.68531955e+02 -6.75329849e+00 6.60516244e+00 1.08525285e+02 -1.9633 -0.0013 -0.0010 0.0012 5.7649 10.4267 15.5370 25.2685 38.8172 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 15.4903 25.1186 38.7623 75.1323 96.3327 109.8931 113.3412 141.6717 183.2633 196.5035 205.0180 226.8324 247.9249 276.2198 284.3450 300.4290 332.5837 353.3431 366.9772 370.7159 390.3466 418.0050 447.2865 467.8264 471.2693 477.4646 502.4515 524.4575 562.4534 597.6183 602.9103 653.4945 661.5622 706.8661 731.9386 768.9306 809.8792 829.8942 847.2787 904.4558 909.0122 935.5065 956.3894 959.2976 973.3028 990.5571 1016.2474 1029.0764 1032.2516 1046.0504 1078.4820 1092.7580 1111.2923 1177.9945 1197.9633 1214.7700 1232.8244 1263.9242 1282.3030 1300.8088 1312.3872 1350.8121 1356.2493 1365.5915 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