Gaussian 09 GINC-KIMIK2020 CBGUSER 000134960 EM64L-G09RevD.01 11-Jul-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 250.14609999999988 0 1 AuxInfo=1/0/N:18,17,9,10,19,15,8,14,16,11,12,13,7,6,5,4,1,2,3/CRV:1.3,2.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1,19.1/rA:28O1O1O1O1NNN2CCCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s5;s8;s9;s1s6s8;s2s5;s3s5;s4s6s10;s12;s7s13s15;s15;s17;s7s18;s8;s9;s9;s10;s10;s6;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28856.inp" -scrdir="/scratch/" chk=000134960.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 000134960 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 13 15 15 17 17 18 18 19 11 12 13 14 8 12 13 11 14 25 16 19 9 11 20 10 21 22 14 23 24 15 16 16 17 18 26 19 27 28 1.2309 1.2165 1.2164 1.2308 1.4387 1.3809 1.3803 1.3945 1.3915 1.0164 1.336 1.357 1.5202 1.5183 1.0971 1.5179 1.0962 1.0965 1.5102 1.0954 1.0958 1.4597 1.4558 1.377 1.3747 1.3956 1.0832 1.4025 1.085 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 11 11 14 16 5 5 5 9 9 11 8 8 8 10 10 21 9 9 9 14 14 23 1 1 6 2 2 5 3 3 5 4 4 6 12 12 16 7 7 13 15 15 18 17 17 19 7 7 18 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 13 13 14 25 25 19 9 11 20 11 20 20 10 21 22 21 22 22 14 23 24 23 24 24 6 8 8 5 15 15 5 16 16 6 10 10 16 17 17 13 15 15 18 26 26 19 27 27 18 28 28 123.7359 123.7476 112.5165 128.4747 115.7423 115.7822 113.1558 111.2561 107.9078 109.2433 111.2386 109.9421 107.1326 109.3961 111.8022 110.3382 108.5214 109.8606 106.871 111.4617 109.6307 110.8868 108.527 108.0959 108.1435 122.2937 122.8047 114.7741 130.5118 124.0581 105.4301 130.4135 124.2864 105.3001 122.9172 121.4179 115.6058 108.0978 132.2077 119.6944 124.754 126.5918 108.6541 116.6905 122.1385 121.171 119.0562 120.5683 120.3755 124.8113 114.9366 120.2522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 12 12 12 13 13 13 8 8 13 13 8 8 12 12 14 14 25 25 11 11 25 25 19 19 16 16 5 5 5 11 11 11 20 20 20 5 5 9 9 20 20 8 8 8 21 21 21 22 22 22 9 9 23 23 24 24 2 2 5 5 3 3 5 5 12 12 17 17 12 12 16 16 15 15 26 26 17 17 27 27 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 8 8 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 16 16 19 19 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 11 20 9 11 20 2 15 2 15 3 16 3 16 1 8 1 8 4 10 4 10 13 15 18 28 10 21 22 10 21 22 10 21 22 1 6 1 6 1 6 14 23 24 14 23 24 14 23 24 4 6 4 6 4 6 16 17 16 17 7 15 7 15 7 13 7 13 18 26 18 26 19 27 19 27 7 28 7 28 -58.5345 63.7544 179.9035 121.473 -116.2381 -0.089 -0.3857 179.6144 179.6075 -0.3923 0.3165 -179.6151 -179.6768 0.3917 178.2294 2.2297 -2.1032 -178.1028 -178.2862 -1.0504 2.0465 179.2823 179.9182 0.0132 -0.0035 -179.9997 178.6669 58.4315 -60.3606 58.3249 -61.9105 179.2974 -60.1793 179.5853 60.7932 30.6624 -153.3608 152.9621 -31.0611 -86.8575 89.1192 -57.1181 -177.2983 63.3625 65.1045 -55.0758 -174.415 -178.3801 61.4397 -57.8996 -153.864 28.8551 -33.0358 149.6833 84.0301 -93.2508 -179.7703 0.1354 0.2295 -179.8648 -0.0857 179.8337 179.8512 -0.2294 179.9175 -0.0001 -0.0021 -179.9197 -179.9154 0.0719 -0.0186 179.9687 0.0269 -179.9985 -179.9606 0.0141 -0.0166 179.9794 -179.9913 0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 8778 NPrTT= 46179 LenC2= 7806 LenP2D= 26219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.19D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00499 0.00768 0.01016 0.01194 0.01356 0.01410 0.01605 0.01685 0.01785 0.01945 0.02004 0.02091 0.02099 0.02135 0.02173 0.02297 0.02360 0.02765 0.02903 0.03623 0.04078 0.04534 0.05121 0.05648 0.06066 0.07014 0.07862 0.08810 0.09625 0.11539 0.15279 0.15929 0.15977 0.16003 0.16057 0.19000 0.20545 0.21990 0.22120 0.23328 0.23674 0.24783 0.24841 0.24938 0.24998 0.25023 0.25045 0.26213 0.29080 0.29635 0.29983 0.31400 0.33942 0.34083 0.34164 0.34189 0.34216 0.35067 0.35317 0.35426 0.35626 0.37381 0.40298 0.41583 0.43442 0.44110 0.44961 0.45304 0.45790 0.47035 0.47609 0.48930 0.53094 0.57536 0.88609 0.90484 0.94105 0.96613 RFO step: Lambda=-6.75235877D-07. 1 2 0.00125878 0.00000089 0.00000064 0.00000026 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.37066 2.37111 2.36003 2.37411 2.76126 2.69082 2.71095 2.66018 2.67956 1.94318 2.55598 2.59381 2.92275 2.92362 2.09979 2.91410 2.08612 2.08587 2.88021 2.08299 2.09585 2.82476 2.85123 2.67752 2.65207 2.67910 2.06752 2.68174 2.06724 2.06939 2.17359 2.13842 1.96603 2.24324 2.01912 2.02082 2.00223 1.98000 1.91362 1.83554 1.95522 1.90621 1.86595 1.91616 1.91076 1.90428 1.92932 1.91968 1.88318 1.97323 1.94929 1.92822 1.87162 1.87583 1.86032 2.11665 2.15825 2.00789 2.18670 2.25892 1.83750 2.17020 2.28556 1.82742 2.09399 2.16955 2.01950 1.90189 2.29170 2.08959 2.20488 2.18663 1.89167 2.02974 2.11938 2.13406 2.09224 2.10848 2.08246 2.16593 2.01544 2.10182 -1.15716 1.04324 3.04393 2.10133 -1.98146 0.01923 0.09946 -3.05400 3.13430 -0.01916 -0.08645 3.06003 -3.12376 0.02273 -3.13374 0.03704 0.00216 -3.11025 -3.12880 -0.00444 0.01849 -3.14033 3.13249 -0.00439 0.00133 -3.13889 -3.13925 1.02300 -1.03429 0.96579 -1.15515 3.07075 -1.09808 3.06417 1.00688 0.43123 -2.74032 2.64567 -0.52588 -1.54988 1.56175 -0.93966 -3.05245 1.16329 1.17012 -0.94267 -3.01011 -3.03528 1.13512 -0.93233 -2.69220 0.46747 -0.53598 2.62369 1.45845 -1.66507 3.13632 -0.00717 0.00727 -3.13623 -0.00780 3.12974 3.12845 -0.01720 -3.13933 0.00626 0.00391 -3.13368 -3.13962 -0.00206 -0.00010 3.13746 -0.00264 3.13785 -3.14017 0.00032 0.00215 -3.14089 -3.13836 0.00179 0.00010 0.00011 0.00008 0.00011 0.00011 0.00002 -0.00003 0.00004 0.00002 0.00005 0.00017 0.00005 -0.00001 0.00014 0.00006 0.00005 0.00008 0.00001 0.00012 0.00003 -0.00001 0.00026 0.00018 0.00003 0.00009 0.00009 0.00001 0.00005 0.00003 0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00002 -0.00001 0.00005 -0.00003 -0.00001 -0.00003 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00005 0.00003 0.00002 -0.00007 0.00003 0.00004 -0.00001 0.00003 -0.00002 -0.00006 0.00005 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00004 0.00001 0.00001 0.00005 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00003 -0.00005 0.00002 -0.00006 0.00002 -0.00005 0.00001 -0.00005 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00005 0.00004 -0.00003 0.00004 -0.00004 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00004 0.00003 -0.00005 0.00002 -0.00005 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00005 0.00014 0.00007 0.00009 0.00005 -0.00014 0.00012 0.00001 0.00002 0.00004 0.00003 -0.00007 0.00007 0.00010 0.00006 0.00001 0.00001 0.00009 0.00000 0.00001 0.00018 0.00022 0.00003 0.00006 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00008 -0.00002 0.00012 -0.00001 -0.00010 0.00011 0.00002 0.00023 -0.00009 -0.00005 -0.00017 0.00000 0.00008 -0.00022 0.00006 0.00007 0.00007 -0.00006 0.00008 -0.00004 0.00016 -0.00016 0.00004 -0.00005 0.00006 -0.00006 0.00013 -0.00012 -0.00017 0.00022 -0.00007 -0.00010 0.00013 -0.00003 0.00000 0.00007 -0.00004 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00004 -0.00007 -0.00001 0.00006 -0.00005 0.00093 0.00081 0.00084 -0.00112 -0.00124 -0.00122 -0.00065 -0.00193 0.00122 -0.00006 0.00109 0.00174 -0.00073 -0.00009 -0.00182 -0.00002 -0.00151 0.00029 -0.00089 0.00049 -0.00120 0.00018 0.00014 0.00003 0.00002 0.00002 0.00071 0.00073 0.00055 0.00078 0.00080 0.00062 0.00079 0.00081 0.00063 0.00111 -0.00074 0.00122 -0.00063 0.00117 -0.00068 -0.00033 -0.00047 -0.00053 -0.00036 -0.00049 -0.00056 -0.00025 -0.00038 -0.00045 0.00117 -0.00028 0.00137 -0.00008 0.00143 -0.00002 -0.00116 -0.00125 0.00020 0.00011 0.00082 0.00092 0.00012 0.00022 -0.00016 -0.00026 -0.00008 -0.00018 0.00019 0.00008 0.00009 -0.00002 -0.00004 -0.00003 0.00006 0.00008 -0.00001 -0.00001 -0.00003 -0.00003 0.00011 0.00006 -0.00006 0.00004 0.00014 -0.00004 0.00007 -0.00004 0.00004 0.00008 0.00020 0.00003 0.00002 0.00024 0.00004 0.00009 0.00018 0.00003 0.00026 0.00005 -0.00001 0.00041 0.00017 0.00004 0.00009 0.00011 0.00004 0.00011 0.00005 0.00005 -0.00001 -0.00005 -0.00013 0.00005 -0.00008 0.00003 -0.00003 -0.00005 -0.00016 0.00020 -0.00024 0.00028 0.00000 0.00027 -0.00007 0.00001 -0.00013 0.00002 -0.00010 0.00008 -0.00028 0.00037 -0.00006 -0.00022 0.00009 0.00013 -0.00017 0.00002 0.00003 -0.00015 0.00014 -0.00011 -0.00002 0.00013 -0.00005 -0.00001 0.00008 -0.00014 0.00011 0.00003 -0.00001 0.00001 -0.00001 -0.00007 0.00015 -0.00007 0.00007 -0.00007 0.00000 -0.00001 0.00010 -0.00008 0.00105 0.00057 0.00060 0.00326 0.00278 0.00281 0.00023 0.00168 -0.00178 -0.00034 -0.00131 -0.00137 0.00066 0.00060 0.00008 0.00062 -0.00013 0.00040 -0.00061 0.00032 -0.00040 0.00053 -0.00020 -0.00007 0.00012 -0.00018 -0.00028 -0.00024 -0.00008 0.00016 0.00020 0.00036 0.00012 0.00016 0.00032 0.00017 -0.00038 -0.00020 -0.00074 0.00001 -0.00053 0.00070 0.00092 0.00074 0.00070 0.00092 0.00074 0.00050 0.00072 0.00054 -0.00005 -0.00103 -0.00039 -0.00137 -0.00042 -0.00140 0.00144 0.00173 -0.00009 0.00020 -0.00058 -0.00070 -0.00052 -0.00063 0.00034 0.00045 0.00008 0.00020 -0.00046 -0.00016 -0.00014 0.00016 0.00019 0.00019 -0.00011 -0.00012 -0.00020 0.00012 -0.00019 0.00013 0.00010 0.00011 0.00008 0.00010 0.00023 0.00002 -0.00008 0.00007 0.00005 0.00010 0.00025 0.00007 -0.00005 0.00032 0.00014 0.00014 0.00019 0.00004 0.00036 0.00006 0.00000 0.00059 0.00038 0.00008 0.00015 0.00015 0.00003 0.00009 0.00007 0.00007 0.00007 -0.00006 -0.00001 0.00004 -0.00018 0.00013 -0.00002 0.00018 -0.00024 0.00015 -0.00040 0.00028 0.00008 0.00005 -0.00002 0.00009 -0.00006 -0.00004 -0.00002 0.00004 -0.00012 0.00021 -0.00002 -0.00027 0.00015 0.00008 -0.00004 -0.00011 -0.00014 0.00007 0.00007 -0.00021 0.00011 0.00010 -0.00006 0.00006 0.00003 -0.00015 0.00012 0.00003 0.00002 0.00000 -0.00002 -0.00009 0.00016 -0.00007 0.00010 -0.00003 -0.00006 -0.00003 0.00016 -0.00013 0.00198 0.00139 0.00144 0.00214 0.00154 0.00160 -0.00042 -0.00025 -0.00057 -0.00040 -0.00021 0.00037 -0.00008 0.00051 -0.00174 0.00059 -0.00164 0.00069 -0.00150 0.00081 -0.00160 0.00071 -0.00006 -0.00004 0.00014 -0.00016 0.00043 0.00048 0.00047 0.00095 0.00100 0.00098 0.00091 0.00097 0.00095 0.00128 -0.00112 0.00102 -0.00138 0.00118 -0.00121 0.00036 0.00045 0.00020 0.00034 0.00042 0.00018 0.00025 0.00034 0.00009 0.00112 -0.00131 0.00098 -0.00145 0.00101 -0.00141 0.00029 0.00049 0.00011 0.00031 0.00024 0.00022 -0.00040 -0.00042 0.00017 0.00019 0.00000 0.00002 -0.00027 -0.00008 -0.00006 0.00014 0.00015 0.00016 -0.00005 -0.00004 -0.00020 0.00011 -0.00021 0.00010 2.37075 2.37122 2.36011 2.37422 2.76148 2.69084 2.71088 2.66025 2.67962 1.94328 2.55623 2.59388 2.92270 2.92394 2.09993 2.91424 2.08631 2.08590 2.88056 2.08304 2.09585 2.82535 2.85162 2.67759 2.65222 2.67925 2.06755 2.68184 2.06732 2.06946 2.17366 2.13836 1.96602 2.24328 2.01894 2.02095 2.00222 1.98018 1.91337 1.83569 1.95482 1.90650 1.86603 1.91621 1.91075 1.90437 1.92926 1.91964 1.88316 1.97327 1.94917 1.92843 1.87160 1.87557 1.86047 2.11673 2.15822 2.00778 2.18655 2.25899 1.83757 2.16999 2.28566 1.82752 2.09394 2.16961 2.01954 1.90174 2.29182 2.08963 2.20490 2.18663 1.89165 2.02965 2.11954 2.13399 2.09234 2.10844 2.08240 2.16590 2.01559 2.10169 -1.15518 1.04463 3.04537 2.10347 -1.97992 0.02083 0.09904 -3.05425 3.13373 -0.01956 -0.08666 3.06041 -3.12383 0.02324 -3.13548 0.03763 0.00052 -3.10956 -3.13030 -0.00363 0.01689 -3.13962 3.13243 -0.00443 0.00147 -3.13905 -3.13881 1.02348 -1.03382 0.96674 -1.15415 3.07174 -1.09716 3.06513 1.00783 0.43251 -2.74144 2.64670 -0.52726 -1.54870 1.56054 -0.93930 -3.05200 1.16350 1.17046 -0.94224 -3.00993 -3.03503 1.13545 -0.93224 -2.69108 0.46616 -0.53500 2.62224 1.45946 -1.66649 3.13661 -0.00669 0.00738 -3.13592 -0.00756 3.12997 3.12805 -0.01761 -3.13915 0.00646 0.00391 -3.13366 -3.13989 -0.00213 -0.00016 3.13760 -0.00249 3.13801 -3.14022 0.00028 0.00194 -3.14078 -3.13858 0.00189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000046 0.005284 0.001259 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.001127e-06 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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 13 15 15 17 17 18 18 19 11 12 13 14 8 12 13 11 14 25 16 19 9 11 20 10 21 22 14 23 24 15 16 16 17 18 26 19 27 28 1.2545 1.2547 1.2489 1.2563 1.4612 1.4239 1.4346 1.4077 1.418 1.0283 1.3526 1.3726 1.5467 1.5471 1.1112 1.5421 1.1039 1.1038 1.5241 1.1023 1.1091 1.4948 1.5088 1.4169 1.4034 1.4177 1.0941 1.4191 1.0939 1.0951 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 8 8 12 11 11 14 16 5 5 5 9 9 11 8 8 8 10 10 21 9 9 9 14 14 23 1 1 6 2 2 5 3 3 5 4 4 6 12 12 16 7 7 13 15 15 18 17 17 19 7 7 18 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 13 13 14 25 25 19 9 11 20 11 20 20 10 21 22 21 22 22 14 23 24 23 24 24 6 8 8 5 15 15 5 16 16 6 10 10 16 17 17 13 15 15 18 26 26 19 27 27 18 28 28 124.5376 122.5226 112.6452 128.5279 115.6868 115.7845 114.7196 113.4456 109.6421 105.1687 112.0261 109.2181 106.9113 109.7881 109.4786 109.1074 110.5421 109.9895 107.8983 113.0578 111.6863 110.4786 107.2362 107.4774 106.5883 121.275 123.6588 115.0435 125.2885 129.4266 105.2808 124.3433 130.9527 104.7033 119.9769 124.306 115.7091 108.9703 131.3047 119.7249 126.33 125.2846 108.3849 116.2953 121.4318 122.2725 119.8766 120.8069 119.3164 124.0984 115.476 120.4255 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 12 12 12 13 13 13 8 8 13 13 8 8 12 12 14 14 25 25 11 11 25 25 19 19 16 16 5 5 5 11 11 11 20 20 20 5 5 9 9 20 20 8 8 8 21 21 21 22 22 22 9 9 23 23 24 24 2 2 5 5 3 3 5 5 12 12 17 17 12 12 16 16 15 15 26 26 17 17 27 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 8 8 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 16 16 19 19 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 11 20 9 11 20 2 15 2 15 3 16 3 16 1 8 1 8 4 10 4 10 13 15 18 28 10 21 22 10 21 22 10 21 22 1 6 1 6 1 6 14 23 24 14 23 24 14 23 24 4 6 4 6 4 6 16 17 16 17 7 15 7 15 7 13 7 13 18 26 18 26 19 27 19 27 7 28 7 -66.3003 59.7732 174.4043 120.3972 -113.5293 1.1018 5.6986 -174.9812 179.582 -1.0978 -4.9533 175.327 -178.9781 1.3021 -179.5498 2.122 0.124 -178.2042 -179.267 -0.2544 1.0595 -179.9279 179.4787 -0.2514 0.076 -179.8452 -179.8656 58.6134 -59.2603 55.3359 -66.1851 175.9413 -62.9152 175.5638 57.6901 24.7079 -157.0088 151.586 -30.1307 -88.8016 89.4817 -53.8386 -174.8924 66.6518 67.043 -54.0109 -172.4666 -173.9087 65.0374 -53.4183 -154.2515 26.7839 -30.7092 150.3262 83.5628 -95.4018 179.6982 -0.4109 0.4166 -179.6926 -0.4468 179.3211 179.2468 -0.9853 -179.8702 0.3589 0.2242 -179.5467 -179.887 -0.1178 -0.0058 179.7634 -0.1514 179.7856 -179.9185 0.0185 0.123 -179.9595 -179.815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 0 250.14609999999988 AuxInfo=1/0/N:18,17,9,10,19,15,8,14,16,11,12,13,7,6,5,4,1,2,3/CRV:1.3,2.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1,19.1/rA:28O1O1O1O1NNN2CCCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s5;s8;s9;s1s6s8;s2s5;s3s5;s4s6s10;s12;s7s13s15;s15;s17;s7s18;s8;s9;s9;s10;s10;s6;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.379966 0.000000 4.083805 4.637166 0.000000 4.604631 5.574439 6.970039 0.000000 2.722443 2.359925 2.358434 5.459539 0.000000 2.300824 3.951790 5.205850 2.304921 3.612905 0.000000 5.465067 4.714153 2.904055 8.996357 3.544672 7.049265 0.000000 2.417676 2.982535 2.980484 4.141266 1.438705 2.454413 4.888007 0.000000 3.629680 3.139833 4.086718 3.618240 2.442717 2.752703 5.787895 1.520240 0.000000 4.154607 4.401173 5.121848 2.394468 3.763999 2.456244 7.174303 2.479463 1.517878 0.000000 1.230887 3.157873 3.985660 3.617667 2.391295 1.394499 5.699537 1.518261 2.507687 2.924340 0.000000 3.154995 1.216530 3.482206 5.934766 1.380869 4.118482 3.598971 2.486628 3.037617 4.443859 3.013384 0.000000 3.543548 3.482609 1.216443 6.625741 1.380344 4.759651 2.474125 2.486304 3.552743 4.811993 3.465870 2.296085 0.000000 3.612347 4.548583 5.770567 1.230850 4.235427 1.391479 7.768658 2.911238 2.502385 1.510166 2.509059 4.781783 5.396092 0.000000 4.150279 2.366399 3.463905 7.372069 2.260590 5.485460 2.423646 3.657108 4.312897 5.773161 4.263321 1.459746 2.301661 6.199189 0.000000 4.329974 3.459171 2.365183 7.712149 2.255005 5.783451 1.335953 3.651696 4.537957 5.942546 4.459912 2.296900 1.455754 6.489646 1.376987 0.000000 5.242858 3.064585 4.697895 8.486161 3.617387 6.631065 2.856917 4.979226 5.506505 6.976866 5.464782 2.591672 3.604297 7.359088 1.374658 2.379317 0.000000 6.238719 4.424188 5.005180 9.716628 4.547148 7.799831 2.445706 5.976602 6.607534 8.095466 6.548532 3.783341 4.125624 8.553312 2.358121 2.684114 1.395576 0.000000 6.283004 5.042381 4.235743 9.887954 4.465904 7.926672 1.357036 5.886614 6.673306 8.127991 6.594719 4.119471 3.641290 8.677528 2.694171 2.247693 2.411582 1.402476 0.000000 2.888293 4.032319 2.576786 4.428144 2.076988 2.923354 5.038079 1.097086 2.156949 2.719878 2.118979 3.370575 2.569555 3.262150 4.313277 3.963419 5.682400 6.515058 6.196682 0.000000 3.805440 2.484433 4.759030 3.766548 2.720714 2.955027 5.981454 2.179616 1.096220 2.136066 2.796349 2.782446 3.988259 2.770488 4.135253 4.685717 5.155549 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9.8423 -8.9769 21.9928 -14.9976 -17.1750 -1.0326 -2.7793 6.5089 -5851.7414 -914.3794 -538.4322 249.8899 100.8326 87.0756 -0.4903 3.2410 -0.1533 -1013.0059 -943.3152 -222.0215 -20.1455 11.4164 -24.7365 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 0 250.14609999999988 AuxInfo=1/0/N:18,17,9,10,19,15,8,14,16,11,12,13,7,6,5,4,1,2,3/CRV:1.3,2.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1,19.1/rA:28O1O1O1O1NNN2CCCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s5;s8;s9;s1s6s8;s2s5;s3s5;s4s6s10;s12;s7s13s15;s15;s17;s7s18;s8;s9;s9;s10;s10;s6;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.318068 0.000000 4.165347 4.707919 0.000000 4.635670 5.727546 6.915788 0.000000 2.801040 2.380376 2.374691 5.581393 0.000000 2.321418 4.027645 5.160626 2.317146 3.700090 0.000000 5.560259 4.861745 3.132107 9.197816 3.645271 7.190697 0.000000 2.473611 2.984643 2.933220 4.215524 1.461194 2.493796 5.006541 0.000000 3.707530 3.259189 4.038417 3.713046 2.515074 2.816773 5.990640 1.546651 0.000000 4.222440 4.527315 5.043722 2.461664 3.849133 2.491720 7.372011 2.526857 1.542074 0.000000 1.254497 3.166544 3.973815 3.651719 2.459361 1.407705 5.815282 1.547116 2.565243 2.968487 0.000000 3.165614 1.254738 3.566792 6.142098 1.423922 4.254240 3.680111 2.553792 3.219932 4.630656 3.090967 0.000000 3.649927 3.579086 1.248875 6.744605 1.434575 4.846905 2.554206 2.539105 3.650172 4.905133 3.545401 2.378771 0.000000 3.662707 4.680859 5.699936 1.256327 4.334776 1.417964 7.949515 2.960687 2.557745 1.524140 2.545378 4.968473 5.493243 0.000000 4.164067 2.488195 3.595857 7.594026 2.320323 5.624464 2.459875 3.740169 4.522470 5.982720 4.345703 1.494799 2.373304 6.397564 0.000000 4.403192 3.592637 2.511230 7.902286 2.330936 5.912993 1.352565 3.742746 4.720114 6.119902 4.557296 2.370439 1.508807 6.657644 1.416881 0.000000 5.244310 3.219143 4.878197 8.750918 3.703282 6.793766 2.896311 5.087880 5.761084 7.234480 5.560352 2.640716 3.704891 7.598374 1.403413 2.439063 0.000000 6.262785 4.596037 5.218784 9.977600 4.647584 7.962429 2.466148 6.097726 6.867500 8.355296 6.653539 3.852265 4.226803 8.789407 2.396314 2.734302 1.417721 0.000000 6.355826 5.220340 4.475014 10.129130 4.582004 8.088952 1.372585 6.020936 6.919934 8.370097 6.717375 4.210625 3.744025 8.896669 2.746482 2.294804 2.455245 1.419117 0.000000 2.959156 4.030613 2.407722 4.517305 2.054128 2.968925 5.076005 1.111159 2.181328 2.783267 2.151366 3.402871 2.527035 3.319117 4.335022 3.971065 5.732752 6.566199 6.252104 0.000000 3.865907 2.606479 4.729385 3.914638 2.767255 3.054861 6.175884 2.179324 1.103925 2.188910 2.856495 2.950150 4.079951 2.878714 4.342109 4.862365 5.414605 6.645083 6.921452 3.092284 0.000000 4.581130 3.787010 3.863678 4.588964 2.766299 3.874516 5.802286 2.174430 1.103793 2.181763 3.509978 3.542634 3.593428 3.502510 4.614097 4.642838 5.839447 6.821186 6.763438 2.487704 1.784929 0.000000 5.201587 5.065411 5.961887 2.618068 4.696984 3.340411 8.168966 3.500310 2.202092 1.102269 3.959305 5.321598 5.782587 2.129229 6.684971 6.916797 7.861506 9.020424 9.110055 3.814575 2.516690 2.577194 0.000000 4.612423 5.327476 4.836188 2.920741 4.183213 3.019654 7.497268 2.831889 2.191975 1.109077 3.402464 5.212245 4.977172 2.137382 6.441703 6.338568 7.769484 8.775185 8.614179 2.632408 3.106158 2.488992 1.772874 0.000000 2.508911 4.588335 5.939092 2.498332 4.500424 1.028288 7.845320 3.422214 3.825149 3.415998 2.072167 4.915658 5.612427 2.082424 6.242849 6.593543 7.325668 8.502213 8.685263 3.861283 3.946667 4.895448 4.158328 3.907227 0.000000 5.519993 3.106125 5.777685 8.816144 4.262460 6.948072 3.990354 5.518896 6.035090 7.469708 5.836773 2.966672 4.556063 7.737863 2.183577 3.441867 1.094084 2.205304 3.461822 6.308882 5.499369 6.206804 8.009424 8.133001 7.409037 0.000000 7.190854 5.393277 6.301045 10.924496 5.698669 8.917466 3.433861 7.138005 7.858005 9.352836 7.633406 4.799106 5.320725 9.759245 3.404197 3.826640 2.189796 1.093938 2.175047 7.644366 7.556764 7.814723 9.980246 9.815702 9.414014 2.562200 0.000000 7.328846 6.314248 5.187076 11.161227 5.598822 9.110256 2.091944 7.015726 7.932388 9.369157 7.725826 5.300611 4.632994 9.922703 3.841405 3.274205 3.450548 2.187937 1.095075 7.157400 7.977167 7.718942 10.115973 9.553001 9.698865 4.377335 2.509329 0.000000 1.0280063 0.2101415 0.1976215 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= 202 202 202 202 202 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 46179 LenC2= 7754 LenP2D= 25912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.54D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -926.294004326432 -925.900177456560 0.393826869872 -926.577242550039 -0.677065093479 -926.700112669907 -0.122870119869 -926.704300768700 -0.004188098793 -926.709049450180 -0.004748681480 -926.709759889882 -0.000710439702 -926.709794719650 -0.000034829768 -926.709802251624 -0.000007531974 -926.709804626083 -0.000002374458 -926.709846471732 -0.000041845649 -926.709846139495 0.000000332237 -926.709846735373 -0.000000595878 -926.709846786804 -0.000000051431 -926.709846818795 -0.000000031991 -926.709846820322 -0.000000001527 -926.709846820422 -0.000000000100 -926.709846820434 -0.000000000013 -926.709846820495 -0.000000000061 -926.709846820 19 9.241869823024e+02 -4.978693807920e+03 1.721156013755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02106639e+00 7.64887423e-01 1.06163750e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.014983957 0.007046408 -0.030710869 -0.044252645 0.048096070 0.003793731 -0.024773081 -0.053820004 -0.001718049 -0.036757649 0.013473463 -0.009402784 -0.034990349 -0.011262196 0.004635152 -0.000536991 0.005428419 -0.009492430 0.007694649 -0.008813831 -0.000533486 -0.001687879 0.008810475 0.004169896 -0.002015563 -0.001318831 0.012480136 0.003090028 0.002961469 0.004391094 -0.014472903 -0.008209785 0.013756318 0.037010929 -0.006476197 -0.003021129 0.025447211 0.006176808 -0.002064888 0.015815342 -0.014627957 0.019832742 0.004305124 0.003722449 0.000025260 0.015628320 -0.007097666 -0.000925172 0.004030868 0.022951630 0.001198865 0.008011859 0.003160614 -0.000053933 0.015613834 -0.007451559 -0.000904439 0.003390681 -0.007849718 0.000216311 0.004262441 0.004594011 -0.002421619 0.003388047 -0.003370842 0.003120023 -0.006030409 -0.000191275 0.001509993 -0.002757395 -0.007495177 0.001181942 -0.004104169 0.003640384 -0.009022561 -0.002737319 0.007525316 0.000391174 0.005537785 0.002179676 -0.000090454 0.006905276 -0.001782156 -0.000340825 0.053820004 0.014541498 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -926.735834772366 -926.735898241030 -0.000063468665 -926.735897783417 0.000000457613 -926.735898490812 -0.000000707395 -926.735898704679 -0.000000213867 -926.735898736714 -0.000000032035 -926.735898739274 -0.000000002560 -926.735898739470 -0.000000000196 -926.735898739485 -0.000000000015 -926.735898739497 -0.000000000012 -926.735898739 10 9.226272312032e+02 -4.918771118880e+03 1.692297351260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 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 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 -18.791174 -18.790443 -18.777621 -18.773233 -14.079930 -14.069106 -14.042144 -10.049650 -10.046731 -10.043657 -10.040359 -9.989737 -9.986162 -9.976120 -9.966464 -9.964375 -9.957698 -9.939674 -9.937202 -1.011329 -0.997007 -0.991116 -0.980709 -0.917116 -0.901519 -0.877247 -0.795051 -0.770526 -0.744839 -0.698888 -0.648926 -0.638420 -0.615763 -0.601044 -0.595006 -0.557745 -0.528808 -0.506727 -0.491230 -0.477628 -0.467821 -0.450500 -0.439713 -0.435728 -0.423912 -0.421023 -0.409454 -0.402364 -0.397563 -0.393124 -0.388199 -0.384495 -0.377514 -0.375090 -0.365131 -0.353849 -0.343368 -0.333373 -0.298020 -0.281072 -0.272035 -0.266388 -0.265356 -0.249909 -0.244945 -0.236063 -0.231209 -0.143650 -0.110970 -0.092517 -0.044454 -0.036029 -0.010179 0.047569 0.068454 0.072475 0.074972 0.079824 0.091639 0.092147 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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 1.13254 0.85912 0.97851 0.85741 1.23716 1.03644 1.09620 0.38218 0.36071 0.25810 1.13255 0.85911 0.97923 0.86271 1.25431 1.11664 0.99536 0.36520 0.26673 0.35776 1.13256 0.85909 0.98284 0.85656 1.31126 1.06246 0.98887 0.41270 0.21460 0.35040 1.13255 0.85914 0.97864 0.85480 1.04757 1.02060 1.30119 0.22106 0.35912 0.43532 1.15923 0.83092 0.82232 0.73900 0.96069 0.97474 1.14337 0.12839 0.05562 0.45204 1.15924 0.83100 0.83696 0.71847 0.98361 1.11526 1.00920 0.06757 0.43106 0.20031 1.15982 0.83022 0.89703 0.76331 0.92819 1.16957 0.80534 -0.12051 0.25383 0.25787 1.17429 0.81409 0.73068 0.60159 0.76931 0.96499 0.88978 -0.02041 0.15229 0.03491 1.17424 0.81425 0.72079 0.64769 0.85379 0.94752 0.87504 0.04737 0.22670 0.13599 1.17422 0.81421 0.72569 0.64507 0.88117 0.92628 0.88856 0.07059 0.19004 0.16920 1.17458 0.81405 0.79579 0.25353 0.83743 0.74451 0.88483 0.07558 0.15061 0.10498 1.17452 0.81385 0.79326 0.23837 0.91397 0.84055 0.73714 0.11170 0.09551 0.15181 1.17455 0.81390 0.79710 0.21673 0.89226 0.85953 0.73097 0.13828 0.04967 0.15369 1.17462 0.81411 0.79920 0.25212 0.85364 0.73628 0.86695 0.03645 0.15573 0.15339 1.17429 0.81383 0.75391 0.46457 0.91088 0.93032 0.78798 -0.08151 -0.22668 0.22797 1.17432 0.81378 0.75750 0.49675 0.89262 0.91538 0.78665 0.02943 0.11682 0.21816 1.17442 0.81404 0.76021 0.54269 0.91592 0.96645 0.71766 0.00837 0.16973 0.19873 1.17442 0.81414 0.76090 0.50617 0.93678 0.92461 0.74148 0.04607 -0.00075 0.23520 1.17446 0.81412 0.77445 0.49874 0.92871 0.90357 0.73580 0.14899 0.14418 0.21391 0.50246 0.20922 0.50885 0.21965 0.51147 0.24835 0.50659 0.22903 0.50539 0.24570 0.48094 0.16222 0.50933 0.21217 0.51139 0.24592 0.51399 0.22753 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 O O O O N N N C C C C C C C C C C C C H H H H H H H H H -0.198378 -0.189591 -0.171343 -0.209986 -0.266323 -0.352689 0.055333 -0.111519 -0.443388 -0.485038 0.164107 0.129329 0.173318 0.157494 0.244433 -0.201391 -0.268204 -0.139017 -0.336926 0.288318 0.271496 0.240175 0.264381 0.248904 0.356840 0.278496 0.242696 0.258473 0.00000 1.34804624e+00 7.02968857e-01 1.05523753e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4264 1.7868 2.6821 4.7039 -103.6508 -118.4551 -108.2865 18.5375 -2.4481 -1.4270 6.4800 -8.3243 1.8443 18.5375 -2.4481 -1.4270 279.0367 25.3658 5.7452 -6.4808 24.8011 -10.7970 -20.5829 -4.0343 -5.6343 5.8442 -6116.5581 -944.8228 -542.8904 222.3345 31.6124 68.2992 20.1771 11.9093 21.4607 -1053.7155 -987.8555 -229.2438 -15.3960 7.6835 -29.7289 0 -926.7358987 5.472E-9 7.702E-5 4.817713,-6.1889018,1.3711887,13.7821896,-1.8201064,-1.060927 C01 [X(C12H9N3O4)] 1.3480462 0.7029689 1.0552375 @ 0.000036243 -0.000086523 -0.000113412 -0.000082111 0.000078738 0.000033417 -0.000058947 -0.000073607 0.000017866 -0.000085307 0.000111281 0.000005890 0.000078034 -0.000015539 0.000025812 -0.000037093 -0.000016648 0.000059828 0.000119080 -0.000082717 0.000000871 -0.000029783 -0.000140290 0.000171506 0.000003689 -0.000025631 -0.000072708 0.000059175 -0.000030525 0.000145168 -0.000015856 0.000306719 0.000034181 -0.000152910 -0.000066671 -0.000050367 -0.000106556 0.000050629 -0.000109477 -0.000019551 -0.000231386 -0.000134061 0.000215239 -0.000036450 0.000009046 -0.000014478 0.000107555 0.000021251 -0.000023426 0.000103155 0.000012894 0.000025659 -0.000013375 0.000000671 0.000022783 -0.000044597 -0.000023280 -0.000005249 -0.000064201 0.000009784 0.000004180 0.000074134 0.000007394 0.000008449 -0.000003987 0.000013913 -0.000001217 0.000023177 0.000021016 -0.000028120 0.000007243 -0.000037785 0.000005284 0.000019766 -0.000055321 0.000017535 0.000016913 0.000003190 0.000027080 0.000016583 0.000001220 0.000038173 0.000016253 0.000001493 250.14609999999988 AuxInfo=1/0/N:18,17,9,10,19,15,8,14,16,11,12,13,7,6,5,4,1,2,3/CRV:1.3,2.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1,19.1/rA:28O1O1O1O1NNN2CCCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s5;s8;s9;s1s6s8;s2s5;s3s5;s4s6s10;s12;s7s13s15;s15;s17;s7s18;s8;s9;s9;s10;s10;s6;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000134960 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H9N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.14609999999988 0 1 AuxInfo=1/0/N:18,17,9,10,19,15,8,14,16,11,12,13,7,6,5,4,1,2,3/CRV:1.3,2.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1,19.1/rA:28O1O1O1O1NNN2CCCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s5;s8;s9;s1s6s8;s2s5;s3s5;s4s6s10;s12;s7s13s15;s15;s17;s7s18;s8;s9;s9;s10;s10;s6;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29362.inp" -scrdir="/scratch/" chk=000134960-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 000134960 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000308 0.000082 0.027467 0.008901 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.914531e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1377.1105980124 208 492 208 67 67 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 28 28 28 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 0 250.14609999999988 AuxInfo=1/0/N:18,17,9,10,19,15,8,14,16,11,12,13,7,6,5,4,1,2,3/CRV:1.3,2.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1,19.1/rA:28O1O1O1O1NNN2CCCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s5;s8;s9;s1s6s8;s2s5;s3s5;s4s6s10;s12;s7s13s15;s15;s17;s7s18;s8;s9;s9;s10;s10;s6;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.318068 0.000000 4.165346 4.707919 0.000000 4.635671 5.727546 6.915788 0.000000 2.801040 2.380376 2.374692 5.581393 0.000000 2.321418 4.027645 5.160625 2.317146 3.700090 0.000000 5.560259 4.861746 3.132107 9.197817 3.645271 7.190697 0.000000 2.473610 2.984643 2.933221 4.215524 1.461194 2.493796 5.006542 0.000000 3.707530 3.259189 4.038416 3.713047 2.515073 2.816773 5.990640 1.546651 0.000000 4.222440 4.527314 5.043722 2.461664 3.849132 2.491721 7.372011 2.526857 1.542074 0.000000 1.254497 3.166544 3.973815 3.651720 2.459360 1.407705 5.815282 1.547115 2.565243 2.968487 0.000000 3.165614 1.254738 3.566793 6.142099 1.423923 4.254241 3.680111 2.553793 3.219932 4.630656 3.090967 0.000000 3.649927 3.579086 1.248875 6.744605 1.434575 4.846906 2.554206 2.539105 3.650172 4.905133 3.545401 2.378772 0.000000 3.662708 4.680860 5.699936 1.256327 4.334776 1.417965 7.949516 2.960687 2.557746 1.524140 2.545379 4.968474 5.493243 0.000000 4.164066 2.488196 3.595857 7.594027 2.320324 5.624464 2.459875 3.740169 4.522470 5.982720 4.345703 1.494799 2.373303 6.397565 0.000000 4.403192 3.592637 2.511230 7.902286 2.330936 5.912993 1.352565 3.742746 4.720113 6.119902 4.557296 2.370439 1.508806 6.657645 1.416881 0.000000 5.244310 3.219144 4.878197 8.750918 3.703282 6.793766 2.896310 5.087881 5.761084 7.234480 5.560352 2.640716 3.704891 7.598375 1.403413 2.439063 0.000000 6.262785 4.596037 5.218784 9.977601 4.647585 7.962430 2.466148 6.097727 6.867500 8.355296 6.653539 3.852265 4.226803 8.789408 2.396314 2.734302 1.417721 0.000000 6.355826 5.220340 4.475014 10.129130 4.582005 8.088952 1.372585 6.020936 6.919934 8.370097 6.717375 4.210625 3.744024 8.896669 2.746481 2.294804 2.455245 1.419117 0.000000 2.959157 4.030613 2.407722 4.517305 2.054128 2.968925 5.076006 1.111160 2.181328 2.783267 2.151367 3.402872 2.527036 3.319117 4.335022 3.971065 5.732752 6.566200 6.252105 0.000000 3.865907 2.606478 4.729385 3.914639 2.767254 3.054861 6.175884 2.179324 1.103924 2.188910 2.856495 2.950149 4.079951 2.878714 4.342109 4.862364 5.414605 6.645083 6.921452 3.092284 0.000000 4.581130 3.787010 3.863678 4.588964 2.766299 3.874516 5.802287 2.174431 1.103793 2.181763 3.509978 3.542635 3.593428 3.502510 4.614098 4.642838 5.839447 6.821186 6.763438 2.487705 1.784928 0.000000 5.201588 5.065410 5.961887 2.618068 4.696983 3.340412 8.168966 3.500309 2.202093 1.102269 3.959305 5.321598 5.782587 2.129229 6.684971 6.916797 7.861507 9.020424 9.110055 3.814574 2.516691 2.577193 0.000000 4.612424 5.327476 4.836188 2.920741 4.183213 3.019654 7.497269 2.831889 2.191975 1.109077 3.402464 5.212246 4.977173 2.137381 6.441703 6.338568 7.769484 8.775185 8.614179 2.632408 3.106158 2.488992 1.772873 0.000000 2.508911 4.588335 5.939091 2.498332 4.500424 1.028287 7.845320 3.422213 3.825148 3.415998 2.072167 4.915658 5.612427 2.082424 6.242849 6.593543 7.325668 8.502213 8.685263 3.861283 3.946667 4.895448 4.158327 3.907227 0.000000 5.519992 3.106125 5.777685 8.816144 4.262460 6.948073 3.990354 5.518896 6.035090 7.469708 5.836773 2.966671 4.556063 7.737864 2.183577 3.441867 1.094084 2.205304 3.461821 6.308883 5.499369 6.206804 8.009424 8.133001 7.409036 0.000000 7.190854 5.393278 6.301045 10.924496 5.698670 8.917466 3.433861 7.138005 7.858004 9.352836 7.633405 4.799105 5.320724 9.759245 3.404196 3.826640 2.189796 1.093937 2.175046 7.644366 7.556763 7.814724 9.980246 9.815702 9.414014 2.562200 0.000000 7.328846 6.314249 5.187077 11.161228 5.598823 9.110257 2.091944 7.015727 7.932388 9.369157 7.725826 5.300611 4.632994 9.922704 3.841406 3.274206 3.450548 2.187938 1.095076 7.157401 7.977167 7.718943 10.115973 9.553002 9.698865 4.377335 2.509329 0.000000 C12H9N3O4 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 0 250.14609999999988 AuxInfo=1/0/N:18,17,9,10,19,15,8,14,16,11,12,13,7,6,5,4,1,2,3/CRV:1.3,2.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1,19.1/rA:28O1O1O1O1NNN2CCCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s5;s8;s9;s1s6s8;s2s5;s3s5;s4s6s10;s12;s7s13s15;s15;s17;s7s18;s8;s9;s9;s10;s10;s6;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0280063 0.2101415 0.1976215 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= 8778 NPrTT= 46179 LenC2= 7754 LenP2D= 25912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.54D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 202 202 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -926.309259331287 -925.750588367504 0.558670963783 -926.354637938075 -0.604049570571 -926.731306123086 -0.376668185011 -926.731352270193 -0.000046147107 -926.735311427313 -0.003959157120 -926.735778164016 -0.000466736703 -926.735877762056 -0.000099598040 -926.735896422484 -0.000018660428 -926.735902383911 -0.000005961427 -926.735880803555 0.000021580356 -926.735879813065 0.000000990490 -926.735881188757 -0.000001375692 -926.735881167452 0.000000021304 -926.735881234731 -0.000000067279 -926.735881238960 -0.000000004229 -926.735881239543 -0.000000000583 -926.735881239577 -0.000000000034 -926.735881239574 0.000000000004 -926.735881240 19 9.226274096623e+02 -4.918771448975e+03 1.692297560061e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810800. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.09D-14 1.15D-09 XBig12= 4.42D+02 1.48D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.09D-14 1.15D-09 XBig12= 2.47D+02 2.86D+00. 84 vectors produced by pass 2 Test12= 1.09D-14 1.15D-09 XBig12= 1.40D+00 1.24D-01. 84 vectors produced by pass 3 Test12= 1.09D-14 1.15D-09 XBig12= 1.85D-03 3.52D-03. 80 vectors produced by pass 4 Test12= 1.09D-14 1.15D-09 XBig12= 4.32D-07 6.74D-05. 15 vectors produced by pass 5 Test12= 1.09D-14 1.15D-09 XBig12= 4.65D-11 7.49D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.15D-09 XBig12= 1.24D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 434 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.238 -1.107 144.577 13.041 3.606 97.549 408.938 16.031 375.964 44.817 28.311 172.187 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1876.100S 2017-07-11T10:02:51.000+02:00 -18.79117 -18.79043 -18.77762 -18.77323 -14.07992 -14.06910 -14.04214 -10.04964 -10.04673 -10.04365 -10.04036 -9.98973 -9.98616 -9.97612 -9.96646 -9.96437 -9.95770 -9.93968 -9.93720 -1.01133 -0.99701 -0.99111 -0.98071 -0.91711 -0.90152 -0.87725 -0.79505 -0.77052 -0.74484 -0.69889 -0.64892 -0.63842 -0.61576 -0.60104 -0.59500 -0.55775 -0.52881 -0.50672 -0.49123 -0.47763 -0.46782 -0.45050 -0.43971 -0.43573 -0.42391 -0.42102 -0.40945 -0.40236 -0.39756 -0.39312 -0.38820 -0.38449 -0.37751 -0.37509 -0.36513 -0.35385 -0.34337 -0.33337 -0.29801 -0.28107 -0.27203 -0.26639 -0.26535 -0.24991 -0.24494 -0.23606 -0.23121 -0.14365 -0.11097 -0.09252 -0.04445 -0.03603 -0.01018 0.04759 0.06846 0.07248 0.07498 0.07983 0.09164 0.09215 0.10332 0.11010 0.11155 0.12477 0.13684 0.14109 0.14408 0.14688 0.15650 0.16379 0.17588 0.18507 0.18990 0.19805 0.20303 0.21074 0.22667 0.23537 0.24064 0.24181 0.24680 0.26465 0.26991 0.27275 0.27931 0.28674 0.29208 0.30468 0.30639 0.31114 0.32488 0.33077 0.33757 0.34373 0.35070 0.35141 0.36531 0.37175 0.37841 0.38095 0.39793 0.40634 0.41365 0.41868 0.42999 0.44097 0.44753 0.45948 0.46245 0.47313 0.48694 0.49199 0.50768 0.51570 0.52080 0.52951 0.56159 0.56631 0.58686 0.59704 0.61011 0.63055 0.63965 0.65010 0.65762 0.69219 0.70406 0.72047 0.72295 0.75011 0.76304 0.76909 0.77966 0.79453 0.81592 0.82756 0.84206 0.85277 0.86866 0.87513 0.88622 0.89770 0.90490 0.91640 0.93271 0.95103 0.97875 0.98583 1.01347 1.03010 1.04475 1.08920 1.09344 1.10218 1.13280 1.13958 1.17383 1.19033 1.19174 1.27856 1.33308 1.34419 1.38535 1.44213 1.52937 1.64329 1.65707 1.70983 1.71437 22.24672 22.36388 22.42437 22.43132 22.49034 22.53066 22.54946 22.58417 22.59047 22.62877 22.63448 22.71370 31.43777 31.48397 31.50756 41.50648 41.52125 41.53253 41.53898 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 O O O O N N N C C C C C C C C C C C C H H H H H H H H H -0.198417 -0.189607 -0.171342 -0.209961 -0.266310 -0.352734 0.055354 -0.111323 -0.443653 -0.484940 0.164174 0.129285 0.173360 0.157400 0.244572 -0.201513 -0.268180 -0.139007 -0.336953 0.288265 0.271535 0.240211 0.264389 0.248907 0.356849 0.278479 0.242681 0.258480 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 O O O O N N N C C C C C C C C C C C C -0.198417 -0.189607 -0.171342 -0.209961 -0.266310 0.004115 0.055354 0.176942 0.068092 0.028355 0.164174 0.129285 0.173360 0.157400 0.244572 -0.201513 0.010299 0.103675 -0.078473 0.00000 1.34977962e+00 -5.31461059e-01 -1.14878281e+00 2.33237965e+02 -1.10744654e+00 1.44577495e+02 1.30411145e+01 3.60597259e+00 9.75485979e+01 -11.4817 -6.5273 -3.3192 -0.0007 -0.0004 0.0004 32.9187 41.2521 51.9298 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.8971 41.2280 51.9210 113.4326 129.4960 135.8202 148.9501 186.4588 208.4919 212.1810 255.2772 335.2963 349.7631 370.4458 388.9003 418.7188 433.9421 452.8312 507.8433 522.1609 542.3080 570.9563 585.3032 632.6017 667.5450 673.2271 698.2877 721.4069 742.9029 756.6053 808.3214 811.0327 831.4728 840.1639 881.8931 893.1601 956.1612 982.9078 994.3788 999.8006 1028.5346 1047.3961 1062.9095 1094.5780 1095.1996 1162.2687 1172.3730 1195.7639 1214.8809 1262.5742 1277.0394 1294.1429 1309.4120 1324.6435 1328.9714 1344.6449 1355.2931 1366.8266 1379.0341 1400.4376 1444.3390 1446.9043 1483.1455 1567.9710 1596.9112 1636.9620 1645.2884 1649.2791 1689.9285 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