Gaussian 09 GINC-KIMIK2021 CBGUSER 000039618 EM64L-G09RevD.01 7-May-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 330.25059999999974 0 1 AuxInfo=1/0/N:17,23,22,24,12,14,13,19,11,10,8,9,15,16,20,21,18,7,5,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:37SOOO1OO1NC3C3C3C3C3C3CC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s7s10;s8;s9;s10;s2s12;s3s13s15;s11;s4s7;s2s3;s1s18;s5s6s14;s20;s22;s1s23;s12;s13;s14;s14;s17;s17;s17;s19;s19;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26318.inp" -scrdir="/scratch/" chk=000039618.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 000039618 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 10 10 11 12 12 13 13 14 14 14 15 17 17 17 18 19 19 20 22 22 23 23 24 20 24 15 19 16 19 18 21 37 21 9 11 18 9 10 12 13 11 14 17 15 25 16 26 21 27 28 16 29 30 31 20 32 33 22 23 34 24 35 36 1.7094 1.7123 1.362 1.4413 1.3633 1.4414 1.2266 1.3565 0.981 1.2246 1.4006 1.3818 1.4122 1.4092 1.4153 1.414 1.4116 1.3718 1.4788 1.4829 1.382 1.0848 1.3843 1.0809 1.5126 1.096 1.0951 1.3701 1.0951 1.0947 1.094 1.4756 1.096 1.0961 1.3738 1.4248 1.0826 1.3776 1.0821 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 20 15 16 21 9 9 11 9 9 10 7 7 8 8 8 11 7 7 10 8 8 15 9 9 16 10 10 10 21 21 27 2 2 12 3 3 13 11 11 11 29 29 30 4 4 7 2 2 2 3 3 32 1 1 18 5 5 6 20 20 23 22 22 24 1 1 23 1 2 3 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 19 19 37 11 18 18 10 12 12 8 13 13 11 14 14 10 17 17 15 25 25 16 26 26 21 27 28 27 28 28 12 16 16 13 15 15 29 30 31 30 31 31 7 20 20 3 32 33 32 33 33 18 22 22 6 14 14 23 34 34 24 35 35 23 36 36 91.6277 101.0025 101.0492 111.906 108.0276 127.1195 124.83 107.2467 120.2049 132.5483 107.4575 131.2986 121.2399 107.7402 126.1304 126.1291 109.5246 124.1402 126.3349 117.2472 121.6548 121.098 116.4924 123.2741 120.1152 111.5428 110.3398 111.0916 107.8143 108.6181 107.2784 125.3922 112.4567 122.151 125.0717 112.2654 122.6628 111.2028 110.5521 112.3269 108.8371 106.1084 107.6203 118.0002 117.2914 124.7047 113.2259 108.7062 108.6968 108.6997 108.6896 108.7377 118.9323 112.4159 128.6518 123.2425 112.8143 123.9104 111.8559 124.3917 123.7331 112.0593 124.5769 123.3629 112.0412 120.3472 127.6115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 24 24 20 20 19 19 15 15 15 19 19 16 16 16 37 37 11 11 18 18 9 9 18 18 9 9 11 11 10 10 12 12 9 9 12 12 9 9 10 10 7 7 8 8 8 8 14 14 8 8 8 11 11 11 7 7 7 10 10 10 8 8 25 25 9 9 26 26 10 10 27 27 28 28 2 2 12 12 4 4 7 7 1 1 18 18 20 20 34 34 22 22 35 35 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 20 20 24 24 15 15 19 19 19 16 16 19 19 19 21 21 9 9 9 9 11 11 11 11 18 18 18 18 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 21 21 21 21 21 21 16 16 16 16 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 18 22 23 36 12 16 3 32 33 13 15 2 32 33 6 14 8 13 8 13 10 17 10 17 4 20 4 20 7 13 7 13 11 14 11 14 15 25 15 25 16 26 16 26 7 17 7 17 21 27 28 21 27 28 29 30 31 29 30 31 2 16 2 16 3 15 3 15 5 6 5 6 5 6 3 13 3 13 1 22 1 22 23 34 23 34 24 35 24 35 1 36 1 36 179.9846 -0.0187 0.01 -179.8994 179.9587 0.0678 -0.1639 120.7431 -121.0514 179.9453 -0.1439 0.1921 -120.7185 121.0837 0.7559 178.7442 0.516 179.775 178.8345 -1.9065 -0.6091 179.6001 -178.9757 1.2336 149.2882 -30.0043 -32.6599 148.0477 -0.2382 -179.587 179.8566 0.5077 -0.1292 -179.9217 179.7597 -0.0328 -0.2305 179.75 179.8923 -0.1272 -179.6496 -3.6094 -0.4763 175.5638 0.4569 -179.7581 -179.7506 0.0344 89.9936 -29.8164 -148.6645 -89.7618 150.4283 31.5802 -45.2915 75.7265 -164.0445 134.9533 -104.0287 16.2003 -179.9343 -0.0534 0.0852 179.9661 -179.9058 0.1923 3.9213 -175.9806 177.1054 -4.9219 -61.6047 116.368 54.337 -127.6903 0.0525 179.9657 -179.8425 0.0707 -29.2906 150.7134 150.0064 -29.9895 0.0225 178.4694 -179.9813 -1.5344 -0.0149 179.6388 -178.4739 1.1798 0.0009 179.9021 -179.6578 0.2435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 222 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 37 37 37 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= 15225 NPrTT= 78357 LenC2= 13021 LenP2D= 41236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.21D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00163 0.00478 0.00875 0.01156 0.01328 0.01604 0.01639 0.01727 0.01803 0.01879 0.01925 0.01975 0.02061 0.02105 0.02108 0.02145 0.02205 0.02216 0.02275 0.02325 0.02356 0.02415 0.03169 0.03565 0.03611 0.04489 0.04699 0.05204 0.06748 0.07235 0.07399 0.08174 0.09893 0.10185 0.11612 0.11857 0.13721 0.15202 0.15808 0.15977 0.15990 0.16007 0.16019 0.16039 0.16046 0.16187 0.20714 0.22192 0.22363 0.23051 0.23664 0.24001 0.24397 0.24569 0.24792 0.24916 0.24945 0.24973 0.25024 0.25230 0.25797 0.26430 0.28711 0.29790 0.31801 0.33170 0.33788 0.34024 0.34138 0.34164 0.34242 0.34249 0.34365 0.34533 0.34558 0.35081 0.35316 0.35494 0.35721 0.35757 0.35909 0.36314 0.37034 0.38271 0.38669 0.40625 0.41351 0.41482 0.42887 0.43265 0.46449 0.46753 0.47026 0.47246 0.47864 0.48352 0.49114 0.49459 0.50562 0.50846 0.51285 0.52847 0.92084 0.92731 RFO step: Lambda=-1.72830536D-06. 1 2 3 0.00143838 0.00000176 0.00000000 0.00012038 0.00012037 0.00012037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3.42261 3.37073 2.68766 2.80403 2.68587 2.80754 2.39167 2.65611 1.88258 2.35748 2.69937 2.70712 2.71195 2.71099 2.74670 2.69469 2.68253 2.62770 2.84311 2.83565 2.63026 2.06496 2.63560 2.05996 2.88850 2.08529 2.09176 2.68324 2.08999 2.08416 2.08244 2.77933 2.07931 2.09251 2.64004 2.71061 2.06414 2.62903 2.06379 2.05802 1.56737 1.83033 1.82863 1.90631 1.89755 2.22577 2.15404 1.87776 2.11162 2.29324 1.86622 2.27316 2.14077 1.89095 2.17415 2.21770 1.89186 2.13021 2.25867 2.01957 2.13665 2.12692 2.00184 2.16138 2.11996 1.97716 1.94542 1.93336 1.88725 1.85914 1.85537 2.22344 1.91928 2.14015 2.20864 1.92232 2.15151 1.94580 1.95169 1.91614 1.86557 1.87352 1.90875 2.11025 2.13401 2.03761 1.87648 1.90330 1.90376 1.90200 1.90145 1.97439 2.06359 1.93818 2.27528 2.13078 1.93043 2.22169 1.98293 2.13963 2.16058 1.97229 2.15906 2.15183 1.96375 2.07739 2.24204 3.05453 0.01952 -0.01829 3.12774 2.99138 -0.17704 0.28118 2.34096 -1.77818 -3.00826 0.17306 -0.27957 -2.34019 1.78129 0.01396 -3.10371 -0.02100 3.03679 -3.04882 0.00897 0.02895 3.10198 3.06246 -0.14770 2.39756 -0.79788 -0.61486 2.47289 0.00572 -3.05990 3.11495 0.04932 0.01204 -3.10166 -3.09256 0.07693 -0.02403 3.12717 3.07643 -0.05555 -3.08552 0.06024 -0.03919 3.10658 -0.02504 -3.09140 3.08777 0.02141 1.43195 -0.70125 -2.76337 -1.67646 2.47352 0.41140 -0.93583 1.15161 -3.00967 2.12152 -2.07423 0.04768 3.10493 -0.00672 -0.04621 3.12532 -3.08915 0.00783 0.04838 -3.13782 -2.50208 0.66499 -0.33680 2.83028 1.65126 -1.46485 0.00239 -3.10103 3.11868 0.01525 -0.33306 2.67787 2.86317 -0.40908 -0.01646 3.11627 -3.03474 0.09798 0.00270 -3.14149 -3.12990 0.00909 0.01270 -3.13384 -3.12630 0.01034 -0.00001 0.00001 -0.00009 -0.00001 -0.00008 0.00001 -0.00007 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00009 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00011 0.00010 -0.00002 -0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00001 -0.00003 0.00001 0.00005 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00004 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00006 -0.00002 0.00006 -0.00001 0.00006 -0.00003 0.00003 0.00000 -0.00003 -0.00001 0.00009 -0.00008 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00004 -0.00006 0.00009 0.00004 0.00003 0.00005 0.00007 -0.00010 -0.00004 -0.00003 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00020 0.00003 0.00000 -0.00009 0.00002 -0.00018 0.00015 0.00008 0.00000 0.00004 -0.00006 -0.00004 -0.00010 0.00014 -0.00004 -0.00001 -0.00004 0.00009 -0.00015 0.00005 0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00007 0.00026 0.00028 -0.00004 0.00008 0.00003 0.00002 -0.00004 0.00007 0.00000 0.00003 0.00002 0.00004 0.00001 0.00001 0.00000 -0.00105 -0.00105 -0.00003 0.00005 0.00007 -0.00009 0.00001 -0.00005 0.00003 -0.00004 -0.00004 0.00012 -0.00003 0.00002 0.00000 -0.00001 -0.00012 0.00012 0.00001 0.00009 -0.00010 -0.00007 0.00010 -0.00003 0.00048 0.00062 0.00014 0.00015 -0.00093 -0.00063 0.00035 -0.00038 -0.00001 0.00035 -0.00040 0.00001 0.00013 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0.00004 0.00068 -0.00014 0.00045 -0.00037 -0.00034 -0.00013 0.00025 -0.00013 0.00021 0.00004 -0.00013 -0.00033 0.00000 0.00004 0.00009 -0.00009 0.00031 -0.00003 0.00004 0.00005 0.00005 -0.00003 0.00015 -0.00007 -0.00005 -0.00002 -0.00002 -0.00002 0.00008 0.00007 -0.00028 -0.00011 0.00004 -0.00004 -0.00007 -0.00014 -0.00005 0.00003 0.00007 -0.00007 -0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00018 -0.00022 0.00013 0.00000 -0.00015 0.00002 0.00000 0.00008 -0.00006 -0.00001 0.00009 -0.00007 -0.00001 -0.00010 0.00011 0.00004 0.00006 -0.00008 -0.00009 -0.00009 0.00018 -0.00002 -0.00001 0.00003 -0.00052 -0.00069 -0.00019 -0.00014 0.00095 0.00074 0.00006 -0.00012 0.00004 0.00001 -0.00007 0.00005 -0.00008 0.00000 -0.00011 -0.00009 0.00000 0.00029 0.00009 -0.00007 -0.00004 -0.00022 -0.00013 0.00034 -0.00015 0.00021 -0.00006 0.00028 0.00009 -0.00031 0.00005 0.00066 -0.00068 -0.00007 -0.00006 0.00012 -0.00003 0.00012 -0.00010 0.00002 0.00001 -0.00002 -0.00083 -0.00132 0.00106 0.00053 -0.00108 -0.00159 0.00240 0.00204 0.00209 0.00097 0.00135 -0.00231 -0.00195 -0.00191 -0.00081 -0.00211 0.00074 0.00086 0.00199 0.00211 -0.00086 -0.00046 -0.00206 -0.00167 -0.00133 -0.00170 0.00009 -0.00027 -0.00035 -0.00047 0.00027 0.00015 -0.00017 -0.00048 -0.00089 -0.00119 -0.00040 -0.00060 0.00039 0.00019 0.00006 -0.00004 0.00021 0.00011 0.00063 0.00019 0.00094 0.00050 -0.00246 -0.00137 -0.00173 -0.00282 -0.00173 -0.00208 0.00058 0.00041 0.00070 0.00107 0.00090 0.00119 -0.00025 0.00032 -0.00006 0.00051 0.00014 -0.00030 0.00023 -0.00020 0.00391 0.00250 0.00256 0.00115 0.00381 0.00240 0.00015 0.00052 -0.00033 0.00004 -0.00078 -0.00013 -0.00041 0.00024 0.00129 0.00059 0.00067 -0.00004 -0.00051 -0.00064 0.00021 0.00008 -0.00054 0.00005 -0.00041 0.00018 -0.00014 -0.00010 0.00020 -0.00012 0.00019 -0.00005 0.00002 -0.00024 0.00000 0.00008 0.00003 -0.00014 0.00021 0.00005 0.00000 0.00001 -0.00003 0.00006 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00006 0.00001 -0.00002 0.00010 0.00000 0.00004 -0.00003 -0.00012 -0.00009 0.00010 0.00007 -0.00004 -0.00001 0.00006 0.00000 0.00000 0.00002 -0.00036 -0.00038 0.00010 0.00004 -0.00009 -0.00008 0.00002 0.00001 -0.00002 -0.00005 0.00006 0.00002 -0.00004 -0.00008 0.00012 0.00003 -0.00005 0.00005 -0.00002 -0.00003 0.00005 -0.00003 0.00006 -0.00003 -0.00003 -0.00008 -0.00004 0.00001 0.00004 0.00011 0.00016 -0.00017 0.00000 0.00010 -0.00014 0.00002 0.00005 -0.00007 -0.00006 -0.00005 0.00007 0.00006 -0.00003 0.00015 -0.00011 -0.00026 0.00004 0.00008 0.00002 0.00004 0.00006 0.00014 0.00003 -0.00016 0.00005 0.00014 -0.00019 -0.00005 -0.00004 0.00008 -0.00001 0.00007 -0.00006 0.00000 0.00016 -0.00017 0.00038 0.00027 -0.00023 -0.00003 -0.00186 -0.00236 0.00381 0.00371 0.00386 0.00184 0.00235 -0.00380 -0.00372 -0.00383 0.00002 -0.00019 -0.00002 0.00050 0.00119 0.00171 -0.00009 0.00023 -0.00123 -0.00092 -0.00127 -0.00114 0.00009 0.00023 0.00011 -0.00036 0.00038 -0.00009 -0.00016 -0.00034 -0.00048 -0.00065 -0.00010 -0.00008 0.00025 0.00026 -0.00035 -0.00050 0.00024 0.00008 0.00015 -0.00018 0.00033 -0.00001 -0.00086 -0.00079 -0.00085 -0.00106 -0.00100 -0.00105 0.00064 0.00057 0.00056 0.00102 0.00095 0.00095 -0.00042 0.00014 -0.00044 0.00012 0.00037 -0.00021 0.00052 -0.00005 0.00199 0.00177 0.00188 0.00166 0.00203 0.00180 0.00000 0.00049 -0.00047 0.00002 0.00040 0.00054 0.00026 0.00041 -0.00025 -0.00019 -0.00040 -0.00033 0.00008 0.00018 0.00002 0.00012 0.00013 -0.00009 0.00003 -0.00019 3.42247 3.37062 2.68786 2.80391 2.68606 2.80749 2.39169 2.65586 1.88258 2.35756 2.69940 2.70698 2.71216 2.71105 2.74670 2.69470 2.68250 2.62777 2.84311 2.83563 2.63024 2.06496 2.63559 2.05997 2.88857 2.08530 2.09174 2.68334 2.08999 2.08419 2.08240 2.77920 2.07922 2.09261 2.64011 2.71056 2.06414 2.62909 2.06379 2.05802 1.56739 1.82997 1.82825 1.90641 1.89759 2.22568 2.15396 1.87777 2.11163 2.29322 1.86617 2.27322 2.14079 1.89092 2.17407 2.21782 1.89189 2.13015 2.25872 2.01956 2.13661 2.12698 2.00181 2.16144 2.11993 1.97713 1.94535 1.93332 1.88726 1.85918 1.85547 2.22360 1.91911 2.14014 2.20875 1.92218 2.15153 1.94585 1.95163 1.91608 1.86553 1.87359 1.90881 2.11022 2.13416 2.03750 1.87622 1.90334 1.90383 1.90202 1.90149 1.97445 2.06373 1.93820 2.27512 2.13084 1.93057 2.22150 1.98289 2.13960 2.16067 1.97228 2.15913 2.15178 1.96375 2.07755 2.24187 3.05491 0.01979 -0.01852 3.12771 2.98952 -0.17940 0.28499 2.34467 -1.77432 -3.00642 0.17541 -0.28337 -2.34390 1.77746 0.01398 -3.10390 -0.02102 3.03729 -3.04763 0.01068 0.02886 3.10220 3.06122 -0.14862 2.39628 -0.79902 -0.61477 2.47311 0.00583 -3.06027 3.11533 0.04923 0.01188 -3.10200 -3.09304 0.07627 -0.02413 3.12709 3.07667 -0.05529 -3.08587 0.05974 -0.03895 3.10666 -0.02488 -3.09159 3.08810 0.02140 1.43110 -0.70205 -2.76422 -1.67752 2.47252 0.41035 -0.93519 1.15218 -3.00911 2.12255 -2.07328 0.04862 3.10451 -0.00658 -0.04665 3.12544 -3.08878 0.00763 0.04890 -3.13788 -2.50009 0.66676 -0.33491 2.83194 1.65329 -1.46304 0.00239 -3.10054 3.11821 0.01527 -0.33267 2.67841 2.86343 -0.40868 -0.01671 3.11608 -3.03514 0.09765 0.00278 -3.14131 -3.12989 0.00921 0.01284 -3.13393 -3.12627 0.01015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000027 0.007835 0.001439 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.798997e-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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 10 10 11 12 12 13 13 14 14 14 15 17 17 17 18 19 19 20 22 22 23 23 24 20 24 15 19 16 19 18 21 37 21 9 11 18 9 10 12 13 11 14 17 15 25 16 26 21 27 28 16 29 30 31 20 32 33 22 23 34 24 35 36 1.8112 1.7837 1.4222 1.4838 1.4213 1.4857 1.2656 1.4056 0.9962 1.2475 1.4284 1.4325 1.4351 1.4346 1.4535 1.426 1.4195 1.3905 1.5045 1.5006 1.3919 1.0927 1.3947 1.0901 1.5285 1.1035 1.1069 1.4199 1.106 1.1029 1.102 1.4708 1.1003 1.1073 1.397 1.4344 1.0923 1.3912 1.0921 1.0891 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 20 15 16 21 9 9 11 9 9 10 7 7 8 8 8 11 7 7 10 8 8 15 9 9 16 10 10 10 21 21 27 2 2 12 3 3 13 11 11 11 29 29 30 4 4 7 2 2 2 3 3 32 1 1 18 5 5 6 20 20 23 22 22 24 1 1 23 1 2 3 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 19 19 37 11 18 18 10 12 12 8 13 13 11 14 14 10 17 17 15 25 25 16 26 26 21 27 28 27 28 28 12 16 16 13 15 15 29 30 31 30 31 31 7 20 20 3 32 33 32 33 33 18 22 22 6 14 14 23 34 34 24 35 35 23 36 36 89.8039 104.8701 104.7731 109.2234 108.7217 127.527 123.4173 107.5876 120.9868 131.393 106.9263 130.2423 122.6569 108.3437 124.5695 127.0649 108.3956 122.0518 129.4124 115.7131 122.4208 121.8637 114.697 123.8379 121.4647 113.283 111.4645 110.7731 108.1312 106.5209 106.3046 127.3938 109.9665 122.6214 126.5459 110.141 123.2723 111.4862 111.8237 109.7867 106.8896 107.3446 109.3634 120.9084 122.27 116.7463 107.5144 109.0512 109.0772 108.9765 108.945 113.1243 118.2351 111.0493 130.3639 122.0848 110.6055 127.2933 113.6136 122.592 123.7923 113.0038 123.7051 123.291 112.5146 119.0254 128.4594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 24 24 20 20 19 19 15 15 15 19 19 16 16 16 37 37 11 11 18 18 9 9 18 18 9 9 11 11 10 10 12 12 9 9 12 12 9 9 10 10 7 7 8 8 8 8 14 14 8 8 8 11 11 11 7 7 7 10 10 10 8 8 25 25 9 9 26 26 10 10 27 27 28 28 2 2 12 12 4 4 7 7 1 1 18 18 20 20 34 34 22 22 35 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 20 20 24 24 15 15 19 19 19 16 16 19 19 19 21 21 9 9 9 9 11 11 11 11 18 18 18 18 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 21 21 21 21 21 21 16 16 16 16 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 18 22 23 36 12 16 3 32 33 13 15 2 32 33 6 14 8 13 8 13 10 17 10 17 4 20 4 20 7 13 7 13 11 14 11 14 15 25 15 25 16 26 16 26 7 17 7 17 21 27 28 21 27 28 29 30 31 29 30 31 2 16 2 16 3 15 3 15 5 6 5 6 5 6 3 13 3 13 1 22 1 22 23 34 23 34 24 35 24 35 1 36 1 175.012 1.1183 -1.0478 179.2061 171.3936 -10.1436 16.1107 134.1271 -101.8823 -172.3606 9.9154 -16.0182 -134.0829 102.0604 0.7996 -177.8294 -1.2033 173.9951 -174.6844 0.514 1.6585 177.7301 175.4659 -8.4625 137.3699 -45.7154 -35.2287 141.686 0.328 -175.3196 178.4733 2.8257 0.6898 -177.712 -177.1906 4.4075 -1.3767 179.1739 176.2664 -3.183 -176.7875 3.4518 -2.2454 177.9938 -1.4346 -177.1243 176.9162 1.2265 82.0449 -40.1789 -158.3295 -96.0539 141.7222 23.5717 -53.619 65.9822 -172.4416 121.5543 -118.8445 2.7317 177.8993 -0.3852 -2.6479 179.0676 -176.9951 0.4489 2.7719 -179.7841 -143.3589 38.1012 -19.297 162.1631 94.6104 -83.9295 0.137 -177.676 178.687 0.874 -19.0831 153.4304 164.0477 -23.4388 -0.9429 178.549 -173.8778 5.6141 0.1545 -179.9944 -179.3303 0.5208 0.7278 -179.5558 -179.1241 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.25059999999974 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5.917229 7.255341 7.724261 5.615389 6.402674 3.800053 2.225254 1.778821 1.799067 0.000000 8.621992 2.116202 2.116868 8.761620 8.310353 8.335398 6.855165 5.465973 5.446245 6.903055 7.608981 4.460670 4.455150 7.707024 3.136444 3.134830 9.102594 7.668334 1.100322 7.464530 8.018494 6.938665 7.491061 8.356177 4.917928 4.894984 7.420870 8.733320 9.477113 9.591995 9.587457 0.000000 8.419731 2.121769 2.121694 8.213175 8.278940 8.491201 6.487899 5.123723 5.117970 6.515653 7.201820 4.171341 4.175317 7.330245 2.909372 2.908715 8.681570 7.289033 1.107306 7.334987 7.970379 7.153637 7.858856 8.516957 4.652279 4.644255 6.915321 8.251399 9.223029 8.996940 9.177184 1.842235 0.000000 3.709770 5.854728 4.804284 4.145243 7.072788 5.358302 2.890701 3.902087 2.891930 4.409480 3.918385 4.750070 2.968014 5.718366 4.723970 3.959049 4.777685 2.946440 5.992353 2.188337 5.861829 1.092298 2.234599 3.387331 5.672294 2.870207 6.414917 6.332768 4.428802 5.369935 5.589994 6.426994 6.783741 0.000000 3.702050 7.597909 5.968750 5.753699 9.625300 7.817568 5.276253 6.437814 5.285402 7.041148 6.435327 7.114209 4.840261 8.365738 6.737708 5.681810 7.097581 4.782566 7.302739 3.398549 8.442338 2.233551 1.092109 2.190008 8.075889 4.225536 9.050236 8.952325 6.554988 7.528631 7.988851 7.477748 8.090367 2.647954 0.000000 2.500545 9.204640 7.245382 5.495177 11.349091 9.542872 6.051901 7.764963 6.392372 8.231652 7.310404 8.635112 5.919876 9.667421 8.251125 6.997901 7.713053 4.993158 8.717160 3.599096 10.059380 3.410957 2.237462 1.089058 9.683377 4.991467 10.361303 10.055021 7.176017 7.776872 8.753865 9.053434 9.257236 4.399814 2.668715 0.000000 10.326682 6.864350 8.408226 8.383415 0.996219 2.399073 6.469651 5.018347 6.261693 4.422539 5.461885 4.987331 7.333233 3.283501 6.216252 7.254099 5.909828 7.772806 8.263296 8.542688 1.972331 8.322055 9.602432 10.655397 4.318517 8.313765 3.396995 3.748586 6.287480 6.852863 5.252750 8.730682 8.880446 7.385684 9.845022 11.711973 0.000000 0.2570005 0.1682120 0.1145972 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= 263 263 263 263 263 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 15225 NPrTT= 78357 LenC2= 12958 LenP2D= 40833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.83D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 262 262 262 262 262 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1482.51546987253 -1482.69061714096 -0.175147268428 -1482.85964666617 -0.169029525215 -1481.60204627856 1.257600387611 -1482.91375570490 -1.311709426337 -1483.04294026646 -0.129184561560 -1483.04913397263 -0.006193706168 -1483.04998855301 -0.000854580382 -1483.05006600995 -0.000077456946 -1483.05009388392 -0.000027873964 -1483.05009714996 -0.000003266036 -1483.05008628449 0.000010865468 -1483.05008669971 -0.000000415219 -1483.05008653858 0.000000161122 -1483.05008701004 -0.000000471451 -1483.05008703514 -0.000000025108 -1483.05008703652 -0.000000001381 -1483.05008703681 -0.000000000281 -1483.05008703683 -0.000000000025 -1483.05008703683 0.000000000000 -1483.05008704 20 1.479189982095e+03 -7.796156829327e+03 2.676721755578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367090. IVT= 247140 IEndB= 247140 NGot= 939524096 MDV= 229555307 LenX= 229555307 LenY= 229479790 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.78136064e-02 6.44213088e-01 5.09822980e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027104884 -0.028555670 -0.044905598 0.010058110 0.020907826 0.001811798 -0.014972404 0.017651518 0.000853528 -0.006509760 -0.056669876 -0.034693003 0.027111164 -0.008562953 -0.015056218 -0.017154743 0.001938851 0.038149399 -0.029801411 0.017201222 0.015856514 0.005864242 0.021438660 0.003077593 -0.013992226 0.022715020 0.006130054 0.009114748 -0.006186486 -0.005074280 0.023371015 -0.026568615 -0.006198575 0.008103249 -0.005943095 -0.001663509 -0.006335652 -0.008515268 -0.006423505 0.004459320 -0.003586814 -0.002049017 0.040154836 -0.044492512 -0.002512908 -0.028248538 -0.049832737 -0.004288998 -0.002519787 -0.006884985 0.001152310 -0.006636730 0.021835539 0.012043777 -0.006645111 0.072770097 0.005883596 0.053684167 0.013147442 0.003819716 -0.009453006 0.007988197 -0.019887462 -0.002150102 0.008431693 0.017253848 0.002465970 0.004771535 0.011733489 -0.020414347 0.012503289 0.015012213 0.005709528 0.001414247 0.000272343 -0.006455988 -0.000160110 0.001631508 0.005677761 0.002790340 -0.003856630 0.004339919 -0.003616880 -0.004183911 -0.005384129 -0.004903933 0.000024977 -0.004708058 -0.005297527 -0.004069411 0.006884860 0.002457854 0.001637307 -0.000354418 0.002201622 0.007063069 -0.000258066 0.003325807 -0.006504291 0.005602545 0.002013651 0.001697640 -0.001183943 0.003152320 0.005535889 -0.004956702 0.000335142 -0.000593132 0.002638569 -0.001214413 0.011319876 0.072770097 0.017749582 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1483.08796350050 -1483.09191861540 -0.003955114906 -1483.09191664520 0.000001970206 -1483.09193336878 -0.000016723588 -1483.09194501246 -0.000011643675 -1483.09195546819 -0.000010455726 -1483.09197011046 -0.000014642274 -1483.09197058004 -0.000000469586 -1483.09197016371 0.000000416332 -1483.09197078569 -0.000000621979 -1483.09197079954 -0.000000013846 -1483.09197079991 -0.000000000367 -1483.09197079995 -0.000000000047 -1483.09197080005 -0.000000000101 -1483.09197080 14 1.477111847756e+03 -7.712163388744e+03 2.636048444574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367090. IVT= 247140 IEndB= 247140 NGot= 939524096 MDV= 229555307 LenX= 229555307 LenY= 229479790 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74109 1.22727 0.97866 1.00653 1.10338 0.85657 1.79161 1.80411 1.79887 0.21135 0.20962 0.20988 0.61890 0.77585 0.71659 0.33472 0.74905 0.52665 1.13242 0.85925 0.95369 0.91186 1.11402 0.97024 1.32077 0.33108 0.20640 0.46546 1.13242 0.85924 0.95393 0.91128 1.11508 0.95746 1.33201 0.33805 0.19033 0.47277 1.13255 0.85913 0.97670 0.87291 1.30904 1.02862 1.02813 0.42699 0.28460 0.28930 1.13239 0.85935 0.95621 0.88885 1.07106 1.24496 1.12296 0.30308 0.49930 0.34091 1.13255 0.85914 0.97987 0.84311 1.20970 1.02445 1.13913 0.39560 0.34756 0.28533 1.15920 0.83094 0.82325 0.75259 0.97340 0.96955 1.14123 0.10636 0.12206 0.41425 1.17428 0.81380 0.74519 0.49028 0.89519 0.91628 0.81844 -0.17740 -0.07663 0.22295 1.17429 0.81389 0.75252 0.34211 0.92410 0.81984 0.85267 -0.08123 -0.04467 0.21250 1.17425 0.81391 0.73762 0.42274 0.88803 0.89046 0.84720 -0.13983 -0.09241 0.24082 1.17440 0.81393 0.75780 0.36601 0.81680 0.90753 0.82583 -0.01259 -0.06356 0.19698 1.17426 0.81406 0.73885 0.58022 0.94462 0.89404 0.81290 0.19948 0.14607 0.25051 1.17423 0.81407 0.73945 0.55015 0.95335 0.88536 0.82311 0.16646 0.04473 0.24661 1.17417 0.81415 0.72025 0.72837 0.90562 0.94915 0.85987 0.14267 0.24924 0.11136 1.17437 0.81392 0.76821 0.32661 0.91545 0.79238 0.85649 -0.01949 -0.02800 0.21121 1.17436 0.81393 0.76665 0.35101 0.89184 0.80992 0.86219 0.01517 -0.06841 0.21166 1.17415 0.81431 0.72237 0.71527 0.94306 0.85942 0.94613 0.22030 0.15341 0.22463 1.17450 0.81400 0.78933 0.25165 0.85915 0.81119 0.82307 0.05053 0.08574 0.13043 1.17462 0.81398 0.77635 0.62011 0.63908 0.83965 1.01507 0.05407 0.06537 0.20925 1.17438 0.81394 0.73953 0.67409 0.82331 0.86809 0.90370 -0.01300 0.27820 0.04968 1.17473 0.81391 0.81108 0.25154 0.77478 0.72239 0.90922 0.07191 0.16483 0.10954 1.17441 0.81402 0.75670 0.54412 0.94559 0.78068 0.87791 0.10653 0.17863 0.04804 1.17441 0.81421 0.75856 0.46469 0.88570 0.81162 0.91563 -0.03848 0.21672 0.13387 1.17446 0.81415 0.76140 0.64615 0.96824 0.79839 0.82033 0.18955 0.25220 0.08376 0.51047 0.22483 0.50892 0.20563 0.50690 0.23066 0.50519 0.23994 0.50598 0.24707 0.50383 0.22340 0.51120 0.26399 0.51481 0.24496 0.51414 0.25531 0.50844 0.19445 0.50984 0.23485 0.50629 0.22213 0.47279 0.14979 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.339299 -0.265193 -0.262569 -0.207974 -0.419083 -0.216441 -0.292826 0.177621 0.233999 0.217210 0.216864 -0.555014 -0.397529 -0.654860 0.188864 0.171679 -0.773054 0.210417 -0.207553 -0.311928 0.196056 -0.226627 -0.136916 -0.508621 0.264701 0.285452 0.262435 0.254870 0.246945 0.272764 0.224813 0.240235 0.230550 0.297103 0.255307 0.271584 0.377421 0.00000 -4.41785131e-02 7.59369404e-01 6.55388685e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1123 1.9301 1.6658 2.5521 -123.2937 -140.5815 -147.1269 -7.6063 -8.6398 -1.7292 13.7070 -3.5808 -10.1262 -7.6063 -8.6398 -1.7292 46.5439 122.5702 31.3542 62.8903 -19.0982 74.7610 40.2897 34.9218 -6.8363 12.9062 -5784.4321 -3792.6747 -847.9939 -321.9839 -8.3953 -299.0679 -60.6962 -110.0323 -28.3656 -2008.3123 -1127.6671 -907.1419 -55.4616 -97.8290 -113.0050 0 -1483.0919708 8.8E-9 4.941E-5 10.1908336,-2.662239,-7.5285947,-5.6550853,-6.4234496,-1.2856193 C01 [X(C17H13N1O5S1)] -0.0441785 0.7593694 0.6553887 @ 0.000010950 -0.000011268 -0.000000619 -0.000079006 -0.000101484 0.000198999 0.000039044 -0.000102180 0.000213041 0.000023550 0.000040538 0.000047497 -0.000014584 0.000051978 0.000032449 -0.000008060 -0.000012782 -0.000031185 -0.000028183 -0.000018202 0.000056785 -0.000015623 -0.000003138 0.000023043 0.000012180 -0.000025657 -0.000007695 -0.000073135 -0.000088661 -0.000007721 0.000045443 0.000031233 -0.000035107 0.000043063 0.000023699 0.000006042 -0.000029988 0.000041168 -0.000020944 0.000076623 0.000034943 -0.000006543 -0.000081649 0.000073704 -0.000091748 0.000076795 0.000084459 -0.000072172 -0.000008722 0.000006943 -0.000010218 0.000025094 -0.000043208 -0.000049384 0.000032081 -0.000024057 -0.000200195 -0.000043014 0.000030836 -0.000022431 0.000046672 0.000076692 0.000012383 0.000006560 -0.000030810 0.000009913 -0.000003903 0.000005074 -0.000017916 0.000005214 0.000015771 0.000047012 0.000000591 0.000000999 -0.000009966 0.000003259 -0.000005244 0.000008011 -0.000016762 -0.000027836 0.000000521 -0.000059029 -0.000018408 0.000001663 0.000006042 0.000009473 0.000001555 0.000008081 -0.000004208 -0.000005193 -0.000007558 -0.000022084 -0.000006817 0.000005545 0.000022852 -0.000037559 -0.000006098 0.000026436 -0.000006135 0.000002053 0.000005780 -0.000006746 -0.000001507 -0.000006666 0.000000566 -0.000001597 -0.000004296 -0.000019492 0.000009578 -0.000032391 0.000006308 330.25059999999974 AuxInfo=1/0/N:17,23,22,24,12,14,13,19,11,10,8,9,15,16,20,21,18,7,5,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:37SOOO1OO1NC3C3C3C3C3C3CC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s7s10;s8;s9;s10;s2s12;s3s13s15;s11;s4s7;s2s3;s1s18;s5s6s14;s20;s22;s1s23;s12;s13;s14;s14;s17;s17;s17;s19;s19;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000039618 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H13NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.25059999999974 0 1 AuxInfo=1/0/N:17,23,22,24,12,14,13,19,11,10,8,9,15,16,20,21,18,7,5,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:37SOOO1OO1NC3C3C3C3C3C3CC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s7s10;s8;s9;s10;s2s12;s3s13s15;s11;s4s7;s2s3;s1s18;s5s6s14;s20;s22;s1s23;s12;s13;s14;s14;s17;s17;s17;s19;s19;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27606.inp" -scrdir="/scratch/" chk=000039618-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 000039618 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000189 0.000055 0.199298 0.028167 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.636498e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2115.9110950246 274 640 274 89 89 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.25059999999974 AuxInfo=1/0/N:17,23,22,24,12,14,13,19,11,10,8,9,15,16,20,21,18,7,5,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:37SOOO1OO1NC3C3C3C3C3C3CC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s7s10;s8;s9;s10;s2s12;s3s13s15;s11;s4s7;s2s3;s1s18;s5s6s14;s20;s22;s1s23;s12;s13;s14;s14;s17;s17;s17;s19;s19;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.272792 0.000000 6.578772 2.394967 0.000000 3.079584 7.694102 6.765995 0.000000 9.819718 6.347041 7.873148 7.738652 0.000000 8.158654 6.616692 7.507848 6.331016 2.322644 0.000000 4.118534 5.585045 5.064011 2.351009 5.834202 4.567349 0.000000 6.150083 3.753709 4.182252 4.566269 4.311121 3.818390 2.300380 0.000000 4.774942 4.172316 3.733721 3.606462 5.617431 4.694110 1.428442 1.434595 0.000000 6.402652 5.112995 5.617313 4.246221 3.662221 3.004230 2.289756 1.453489 2.330411 0.000000 5.324329 6.034406 6.031500 2.957775 4.785715 3.606075 1.432546 2.306151 2.325135 1.390522 0.000000 7.232126 2.522792 3.654642 5.908457 4.316178 4.399475 3.658159 1.425968 2.489549 2.624298 3.706527 0.000000 4.641609 3.659829 2.515163 4.314920 6.728241 5.898382 2.583684 2.504179 1.419534 3.690158 3.716000 2.935464 0.000000 7.842410 5.737029 6.722107 5.500448 2.413334 2.490675 3.755979 2.618734 3.781765 1.504508 2.592090 3.255636 5.074280 0.000000 7.100071 1.422249 2.329385 6.313657 5.621675 5.592152 4.170179 2.385990 2.768710 3.799510 4.632613 1.391875 2.476736 4.623154 0.000000 5.958374 2.327683 1.421301 5.649904 6.668852 6.223887 3.756250 2.777439 2.369530 4.201614 4.631581 2.466633 1.394697 5.353526 1.419908 0.000000 5.627797 7.525269 7.487216 2.925391 5.306848 3.944812 2.566209 3.779682 3.756092 2.614335 1.500563 5.148178 5.093593 3.250379 6.129382 6.102948 0.000000 2.822031 6.672350 5.702250 1.265619 7.174302 5.710435 1.435101 3.699934 2.568535 3.662205 2.525104 4.997615 3.220140 5.068560 5.301244 4.582166 3.025624 0.000000 8.009305 1.483826 1.485685 7.903932 7.742112 7.789810 6.027289 4.628282 4.614663 6.066393 6.760123 3.664587 3.664715 6.911919 2.303844 2.303092 8.257073 6.871192 0.000000 1.811165 6.841154 5.482627 2.398452 8.047292 6.416415 2.474353 4.444807 3.119999 4.710473 3.734690 5.568594 3.247397 6.156043 5.582925 4.609576 4.290661 1.470756 6.816408 0.000000 8.493063 6.121599 7.260328 6.421750 1.405552 1.247523 4.571820 3.397588 4.544799 2.533369 3.494951 3.816006 5.769392 1.528531 5.141336 5.955905 3.999965 5.858568 7.387937 6.735993 0.000000 2.655121 6.503962 5.136464 3.691364 7.953041 6.223565 3.066115 4.534998 3.304112 4.991841 4.266840 5.470650 3.226317 6.386058 5.361076 4.393432 4.976676 2.603131 6.463139 1.397047 6.691626 0.000000 2.649072 7.419551 5.763938 4.716442 9.291834 7.501553 4.467420 5.897782 4.640427 6.422306 5.685011 6.719150 4.283922 7.808979 6.424811 5.322865 6.298848 3.802975 7.159744 2.369518 8.047869 1.434391 0.000000 1.783712 8.327714 6.492635 4.577593 10.274455 8.494348 4.976046 6.699341 5.337358 7.144062 6.234915 7.610116 4.957430 8.578574 7.303160 6.100094 6.688227 3.964827 7.953212 2.537682 8.983134 2.356411 1.391223 0.000000 8.261342 2.840025 4.504529 6.744974 3.637216 4.262586 4.512800 2.213198 3.492384 2.978155 4.269206 1.092729 4.028076 3.076275 2.176508 3.462186 5.592475 5.908855 4.208834 6.566685 3.481641 6.456475 7.720888 8.649620 0.000000 3.833247 4.497853 2.818460 4.146898 7.729591 6.721735 2.955742 3.508302 2.219616 4.546113 4.293871 4.025169 1.090084 5.996014 3.464641 2.172698 5.516814 3.086616 4.195062 2.740086 6.697086 2.775658 3.596866 4.091991 5.117619 0.000000 8.526311 5.352917 6.629621 6.207549 2.413922 3.312337 4.410926 2.842238 4.166354 2.167081 3.408442 3.043926 5.304442 1.103486 4.409604 5.340908 4.190942 5.768223 6.605003 6.855520 2.145665 7.089974 8.506095 9.275706 2.590702 6.298204 0.000000 8.082327 6.764458 7.644290 5.459084 2.923620 2.940080 4.130322 3.494876 4.468964 2.161041 2.771004 4.275609 5.827765 1.106913 5.617982 6.252393 2.915830 5.273582 7.895521 6.499101 2.126953 6.894211 8.319493 8.975297 4.119881 6.664836 1.768835 0.000000 5.260440 8.038053 7.827252 2.938457 5.827757 4.087118 2.856211 4.360284 4.137479 3.338569 2.165779 5.745018 5.386674 4.026394 6.637982 6.487910 1.105974 2.993292 8.706046 3.999522 4.459483 4.578196 5.795577 6.187188 6.251471 5.681167 5.050142 3.775976 0.000000 5.501151 8.054060 7.864381 2.516051 6.181680 5.007547 2.940015 4.386136 4.204731 3.326679 2.167606 5.753159 5.439252 3.988422 6.653199 6.518801 1.102888 3.053043 8.683512 4.431195 4.944438 5.371825 6.627557 6.800044 6.242391 5.743150 4.786594 3.520640 1.774343 0.000000 6.719305 7.864155 8.129209 4.006870 4.669774 3.493694 3.461598 4.139725 4.455477 2.757155 2.141399 5.379675 5.855191 2.835941 6.524246 6.715307 1.101978 4.102827 8.751409 5.341837 3.463704 5.917229 7.255341 7.724261 5.615389 6.402674 3.800053 2.225254 1.778821 1.799067 0.000000 8.621992 2.116202 2.116869 8.761620 8.310353 8.335398 6.855165 5.465973 5.446246 6.903056 7.608981 4.460670 4.455150 7.707025 3.136444 3.134831 9.102595 7.668333 1.100322 7.464530 8.018493 6.938665 7.491060 8.356177 4.917928 4.894984 7.420870 8.733321 9.477113 9.591995 9.587458 0.000000 8.419731 2.121769 2.121695 8.213175 8.278940 8.491201 6.487899 5.123723 5.117971 6.515653 7.201820 4.171341 4.175317 7.330246 2.909372 2.908716 8.681571 7.289033 1.107307 7.334988 7.970379 7.153638 7.858856 8.516957 4.652279 4.644256 6.915321 8.251399 9.223029 8.996940 9.177185 1.842236 0.000000 3.709770 5.854729 4.804285 4.145243 7.072788 5.358302 2.890701 3.902087 2.891930 4.409480 3.918385 4.750070 2.968014 5.718366 4.723970 3.959049 4.777685 2.946439 5.992354 2.188338 5.861829 1.092299 2.234599 3.387331 5.672293 2.870208 6.414917 6.332768 4.428802 5.369935 5.589994 6.426994 6.783742 0.000000 3.702051 7.597909 5.968750 5.753700 9.625300 7.817568 5.276253 6.437813 5.285402 7.041149 6.435327 7.114209 4.840261 8.365738 6.737707 5.681809 7.097581 4.782565 7.302739 3.398550 8.442338 2.233551 1.092110 2.190009 8.075888 4.225537 9.050236 8.952325 6.554988 7.528631 7.988851 7.477747 8.090368 2.647953 0.000000 2.500546 9.204640 7.245382 5.495178 11.349091 9.542872 6.051901 7.764963 6.392372 8.231652 7.310404 8.635112 5.919876 9.667420 8.251125 6.997900 7.713053 4.993157 8.717160 3.599095 10.059379 3.410957 2.237462 1.089057 9.683377 4.991467 10.361302 10.055021 7.176017 7.776872 8.753865 9.053433 9.257236 4.399814 2.668715 0.000000 10.326682 6.864350 8.408226 8.383415 0.996218 2.399073 6.469650 5.018347 6.261693 4.422539 5.461885 4.987331 7.333233 3.283501 6.216252 7.254099 5.909828 7.772806 8.263296 8.542688 1.972331 8.322054 9.602432 10.655397 4.318517 8.313765 3.396995 3.748586 6.287480 6.852863 5.252750 8.730682 8.880447 7.385684 9.845022 11.711972 0.000000 C17H13NO5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.25059999999974 AuxInfo=1/0/N:17,23,22,24,12,14,13,19,11,10,8,9,15,16,20,21,18,7,5,6,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:37SOOO1OO1NC3C3C3C3C3C3CC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s7s8;s8;s7s10;s8;s9;s10;s2s12;s3s13s15;s11;s4s7;s2s3;s1s18;s5s6s14;s20;s22;s1s23;s12;s13;s14;s14;s17;s17;s17;s19;s19;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2570005 0.1682120 0.1145972 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= 15225 NPrTT= 78357 LenC2= 12958 LenP2D= 40833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.83D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 262 262 262 262 262 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1482.58609379653 -1482.74529546863 -0.159201672102 -1482.87271668222 -0.127421213586 -1481.60905006566 1.263666616564 -1482.96435860583 -1.355308540170 -1483.08070731075 -0.116348704923 -1483.08953579238 -0.008828481631 -1483.09157129938 -0.002035507002 -1483.09187577084 -0.000304471453 -1483.09191896715 -0.000043196314 -1483.09192641209 -0.000007444945 -1483.09199572997 -0.000069317873 -1483.09199535258 0.000000377388 -1483.09199618001 -0.000000827429 -1483.09199642808 -0.000000248076 -1483.09199650534 -0.000000077255 -1483.09199650795 -0.000000002608 -1483.09199650839 -0.000000000441 -1483.09199650845 -0.000000000066 -1483.09199650843 0.000000000027 -1483.09199651 20 1.477111772760e+03 -7.712163168584e+03 2.636048304291e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367538. IVT= 247588 IEndB= 247588 NGot= 939524096 MDV= 229554859 LenX= 229554859 LenY= 229479342 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= 37675 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720131120. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 7.40D+02 1.55D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 2.47D+02 2.69D+00. 111 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 1.45D+00 1.13D-01. 111 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.97D-03 3.43D-03. 102 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 5.98D-07 7.71D-05. 23 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 4.69D-11 7.35D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 7.29D-15 6.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 572 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.346 11.116 255.227 -7.250 24.901 153.133 572.352 39.551 508.069 -3.454 100.810 328.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4226.100S Sun May 7 22:41:29 2017 -88.13896 -18.81712 -18.81161 -18.81054 -18.77298 -18.76443 -14.06411 -10.04488 -10.03348 -10.01845 -9.97225 -9.97047 -9.95870 -9.95384 -9.95368 -9.95004 -9.93783 -9.93340 -9.93068 -9.92200 -9.91922 -9.91801 -9.91537 -9.89741 -7.74012 -5.76188 -5.75701 -5.75206 -1.02883 -1.02205 -0.97673 -0.94491 -0.94256 -0.90395 -0.82847 -0.78913 -0.75793 -0.70966 -0.70353 -0.69538 -0.69377 -0.67878 -0.65223 -0.60603 -0.60200 -0.57119 -0.56880 -0.55240 -0.52714 -0.51779 -0.50453 -0.48945 -0.47553 -0.46471 -0.46280 -0.45086 -0.43097 -0.42233 -0.41665 -0.41487 -0.41158 -0.41103 -0.39968 -0.38595 -0.38349 -0.37733 -0.37403 -0.36562 -0.36254 -0.36054 -0.35819 -0.34442 -0.34337 -0.34234 -0.33039 -0.32657 -0.32625 -0.32093 -0.31306 -0.30734 -0.28238 -0.26025 -0.25102 -0.24411 -0.23837 -0.23652 -0.22750 -0.19399 -0.17773 -0.11187 -0.05844 -0.05188 -0.04145 -0.01363 -0.01274 0.01357 0.02562 0.02652 0.03427 0.03662 0.05220 0.06773 0.07925 0.09692 0.10160 0.10455 0.10828 0.11249 0.12070 0.12613 0.13119 0.13143 0.13833 0.14681 0.15397 0.15751 0.16056 0.17150 0.17720 0.18201 0.18890 0.19563 0.19928 0.20240 0.21700 0.21935 0.22982 0.23722 0.24140 0.24412 0.24730 0.25307 0.26187 0.26853 0.27042 0.27683 0.27856 0.28042 0.29225 0.29680 0.30086 0.31077 0.31455 0.32198 0.33075 0.33819 0.34471 0.35153 0.35334 0.36022 0.36789 0.37275 0.37779 0.38228 0.38465 0.38626 0.39826 0.40122 0.41277 0.41750 0.42139 0.42860 0.43045 0.43579 0.45125 0.45559 0.45966 0.46770 0.47497 0.47981 0.49339 0.50095 0.51023 0.51728 0.52158 0.53823 0.54081 0.55918 0.56682 0.57527 0.58147 0.59525 0.59796 0.60522 0.62226 0.62480 0.63776 0.64757 0.66204 0.67918 0.70344 0.71946 0.73295 0.73822 0.74991 0.76279 0.77353 0.78466 0.78903 0.80581 0.81543 0.82706 0.83001 0.83834 0.85234 0.85598 0.86138 0.87213 0.87915 0.89631 0.91367 0.92727 0.93752 0.94120 0.96527 0.96732 0.97212 0.98726 1.00894 1.02402 1.02829 1.06921 1.08529 1.09886 1.11340 1.12437 1.12727 1.13103 1.15137 1.18249 1.18562 1.19545 1.20252 1.23342 1.26771 1.31306 1.35148 1.36409 1.38338 1.40933 1.50609 1.57338 1.67666 1.70521 1.75285 1.77549 5.07267 5.09869 5.21546 7.41091 22.26816 22.34988 22.41222 22.43621 22.45528 22.48805 22.54092 22.56790 22.58149 22.61849 22.62980 22.64080 22.67744 22.70409 22.71664 22.76522 22.81565 31.52800 41.44259 41.52905 41.53165 41.53784 41.55321 191.67039 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.339362 -0.265186 -0.262605 -0.207975 -0.419062 -0.216447 -0.292833 0.177460 0.233877 0.217293 0.216772 -0.555122 -0.397254 -0.654799 0.188739 0.171810 -0.773050 0.210636 -0.207553 -0.312301 0.195990 -0.226393 -0.136921 -0.508598 0.264738 0.285425 0.262439 0.254851 0.246964 0.272798 0.224822 0.240225 0.230556 0.297052 0.255299 0.271573 0.377416 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O O O N C C C C C C C C C C C C C C C C C 0.339362 -0.265186 -0.262605 -0.207975 -0.041645 -0.216447 -0.292833 0.177460 0.233877 0.217293 0.216772 -0.290383 -0.111829 -0.137509 0.188739 0.171810 -0.028467 0.210636 0.263229 -0.312301 0.195990 0.070659 0.118378 -0.237025 0.00000 1.05269733e-01 7.59529671e-01 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