Gaussian 09 GINC-KIMIK2020 CBGUSER 000100929 EM64L-G09RevD.01 25-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 646.8589100000005 0 1 AuxInfo=1/0/N:19,20,23,21,12,15,16,14,17,13,18,22,2,1,3,11,10,9,5,7,4,6,8/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1,23.1/rA:35IIIO1OOO1O1NNNC3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHH/rB:;;;;;;;;;;;s9;s1s12s13;;s2s12s15;s3s13s15;s4s10s12;s10;s5s19;s7s9;s6s8s15;s11s21;s19;s19;s9;s10;s20;s20;s23;s23;s11;s11;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17477.inp" -scrdir="/scratch/" chk=000100929.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 000100929 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 35 127 127 127 16 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 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 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 1.0078250 1.0078250 1.0078250 5 5 5 0 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 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 (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 1 2 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 15 19 19 19 20 20 21 23 23 14 16 17 18 20 34 22 35 21 22 13 21 26 18 19 27 23 32 33 14 16 18 14 17 16 17 22 20 24 25 28 29 23 30 31 2.1303 2.1292 2.1303 1.2391 1.4217 0.9724 1.3576 0.981 1.2268 1.2299 1.4026 1.4013 1.0177 1.3954 1.4452 1.0161 1.4559 1.0195 1.0193 1.3949 1.3949 1.4637 1.3948 1.3948 1.3949 1.3948 1.4639 1.5177 1.0947 1.0949 1.0943 1.0941 1.5189 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 22 13 13 21 18 18 19 23 23 32 14 14 16 9 9 14 1 1 12 16 16 17 2 2 12 3 3 13 4 4 10 10 10 10 20 20 24 5 5 5 19 19 28 7 7 9 6 6 8 11 11 11 21 21 30 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 34 35 21 26 26 19 27 27 32 33 33 16 18 18 14 17 17 12 13 13 17 22 22 12 15 15 13 15 15 10 12 12 20 24 25 24 25 25 19 28 29 28 29 29 9 23 23 8 15 15 21 30 31 30 31 31 107.5788 111.9038 128.0138 114.3682 117.5243 123.2192 118.9293 117.8514 109.6013 109.293 106.0239 119.9999 119.9798 120.0201 119.998 119.9993 120.0027 120.0575 119.9442 119.9983 120.0045 120.0193 119.9762 120.0033 120.0017 119.9949 119.9362 120.064 119.9998 123.2087 120.1237 116.6579 111.5551 109.2853 106.46 110.2017 110.5678 108.6609 109.402 108.5011 108.1076 110.8965 111.4566 108.3879 126.7399 122.6245 110.635 122.8312 112.1077 125.061 109.4287 110.2356 109.7605 109.4162 108.9487 109.0294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 34 35 35 21 21 26 26 13 13 26 26 19 19 27 27 18 18 18 27 27 27 32 32 32 33 33 33 16 16 18 18 14 14 18 18 14 14 16 16 9 9 17 17 9 9 14 14 17 17 22 22 16 16 22 22 16 16 17 17 10 10 10 24 24 24 25 25 25 7 7 7 9 9 9 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 20 20 20 22 22 13 13 13 13 21 21 21 21 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 14 14 14 14 16 16 16 16 18 18 18 18 14 14 14 14 17 17 17 17 16 16 16 16 17 17 17 17 22 22 22 22 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 19 28 29 8 15 14 17 14 17 7 23 7 23 4 12 4 12 20 24 25 20 24 25 21 30 31 21 30 31 1 13 1 13 2 15 2 15 4 10 4 10 1 12 1 12 3 15 3 15 2 12 2 12 3 13 3 13 6 8 6 8 5 28 29 5 28 29 5 28 29 11 30 31 11 30 31 -59.9467 61.1587 178.5065 -0.0154 -179.9579 89.9963 -89.9273 -93.6474 86.429 -0.2915 -180.0 -176.5487 3.7428 -0.0013 -178.8743 -179.9091 1.2179 -89.9995 32.1133 149.2977 89.9092 -147.9781 -30.7936 -64.0552 56.3234 176.4342 -179.8476 -59.469 60.6418 179.9366 0.0056 0.0948 -179.8362 179.9117 0.0057 -0.2466 179.8475 89.8463 -91.2439 -89.9955 88.9144 0.134 -179.935 -179.9424 -0.0114 -0.0272 179.9294 -179.9508 0.0057 -179.9173 -0.0114 0.0666 179.9725 179.9621 0.0056 -0.0218 -179.9783 -90.0614 89.9977 89.9225 -90.0184 -61.5163 178.8418 57.9873 176.9005 57.2585 -63.5959 56.7532 -62.8888 176.2568 -0.001 -120.8786 120.0084 179.7216 58.844 -60.269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 210 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 35 35 35 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= 12720 NPrTT= 63664 LenC2= 10950 LenP2D= 34279. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 257 RedAO= T EigKep= 2.83D-04 NBF= 257 NBsUse= 257 1.00D-06 EigRej= -1.00D+00 NBFU= 257 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00155 0.00300 0.00489 0.00676 0.00999 0.01236 0.01252 0.01544 0.01679 0.01757 0.01797 0.01875 0.01894 0.01910 0.02015 0.02123 0.02159 0.02168 0.02211 0.02241 0.02258 0.02572 0.03817 0.04111 0.04442 0.04853 0.05322 0.05603 0.05870 0.05939 0.06641 0.09202 0.10075 0.11704 0.12799 0.12993 0.13063 0.13161 0.13260 0.14122 0.15667 0.15869 0.15943 0.16172 0.16350 0.16644 0.20274 0.21836 0.22450 0.22764 0.23877 0.24423 0.24756 0.24905 0.24984 0.25002 0.25013 0.25043 0.25060 0.25071 0.25237 0.25528 0.26011 0.26271 0.26669 0.30827 0.31296 0.33035 0.34074 0.34248 0.34302 0.34421 0.34541 0.34632 0.35513 0.36866 0.37845 0.39140 0.41922 0.42862 0.43213 0.43884 0.44400 0.44755 0.44870 0.45076 0.45552 0.46534 0.46588 0.47063 0.48137 0.49889 0.51146 0.52395 0.52910 0.88433 0.90520 0.92808 RFO step: Lambda=-1.74642665D-07. 1 2 3 0.00117251 0.00000114 0.00000000 0.00000109 0.00000060 0.00000060 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 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 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 4.05382 4.06594 4.06182 2.39462 2.79045 1.87260 2.63431 1.88390 2.38060 2.35667 2.69017 2.64877 1.93458 2.59600 2.77404 1.93786 2.75540 1.93670 1.92640 2.67736 2.67555 2.88169 2.68799 2.68722 2.67668 2.67299 2.85209 2.90306 2.08773 2.09928 2.09448 2.08185 2.90246 2.11342 2.10207 1.91009 1.91280 2.15348 2.05848 2.05451 2.13685 2.11131 2.03503 1.97348 2.02816 2.00358 2.06968 2.10692 2.10442 2.12128 2.10118 2.06071 2.08264 2.07871 2.12089 2.06981 2.11059 2.10262 2.08445 2.07821 2.12044 2.07153 2.08863 2.12295 2.16539 2.12506 1.99273 1.90912 1.88964 1.92391 1.94234 1.92566 1.87269 1.93639 1.94579 1.82028 1.92428 1.92820 1.90643 2.14675 2.14531 1.99086 2.15529 1.93660 2.19129 1.91077 1.99055 1.95109 1.84994 1.89990 1.85694 -1.26776 0.88422 2.93929 -0.00742 3.13962 1.21486 -1.93360 -2.12692 1.00780 -0.00246 -3.11983 -2.94429 0.22153 -0.00948 3.13031 3.13198 -0.01142 -2.58056 -0.46122 1.58235 0.56116 2.68050 -1.55911 -0.30183 1.76722 -2.40851 -2.67316 -0.60411 1.50335 3.04588 -0.04847 -0.02551 -3.11986 -3.13094 -0.00339 -0.05945 3.06810 1.55752 -1.58231 -1.51246 1.63089 0.10200 -3.08674 -3.03288 0.06158 -0.00440 3.12447 3.13055 -0.02376 -3.11594 0.03965 0.04513 -3.08247 3.10312 -0.02564 -0.05785 3.09658 -1.54981 1.59737 1.61162 -1.52439 -0.93751 -3.10181 1.07243 -3.02468 1.09420 -1.01474 1.18171 -0.98260 -3.09154 0.35042 -1.80402 2.48793 -2.81538 1.31336 -0.67787 0.00000 0.00000 -0.00001 0.00014 -0.00002 0.00002 -0.00004 0.00003 0.00009 0.00008 0.00007 -0.00007 0.00000 -0.00006 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00003 0.00007 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00004 0.00002 -0.00001 -0.00007 0.00002 0.00005 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00006 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00004 0.00000 -0.00005 -0.00005 -0.00009 0.00001 -0.00009 0.00000 -0.00005 -0.00001 0.00001 0.00003 0.00005 -0.00012 0.00002 0.00005 -0.00004 -0.00001 -0.00015 -0.00004 -0.00006 -0.00001 0.00005 -0.00011 0.00001 -0.00004 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00014 -0.00003 0.00008 0.00003 0.00004 0.00005 0.00000 -0.00001 0.00000 -0.00009 0.00009 0.00010 0.00018 0.00015 0.00000 0.00002 -0.00002 -0.00007 0.00000 0.00007 0.00005 -0.00003 -0.00002 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00005 -0.00006 -0.00004 0.00000 0.00004 0.00003 -0.00002 0.00001 0.00004 -0.00008 0.00002 0.00002 0.00004 0.00003 -0.00005 0.00000 -0.00004 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00024 0.00009 -0.00022 -0.00005 0.00008 0.00006 0.00005 -0.00004 0.00005 0.00070 0.00070 0.00098 0.00097 -0.00002 -0.00018 -0.00030 -0.00046 0.00010 -0.00012 -0.00019 -0.00041 0.00002 0.00007 0.00009 0.00029 0.00034 0.00037 0.00170 0.00176 0.00182 0.00115 0.00122 0.00128 0.00034 0.00023 0.00032 0.00021 0.00001 0.00005 0.00003 0.00008 -0.00012 0.00010 -0.00014 0.00007 -0.00046 -0.00035 -0.00046 -0.00034 0.00014 0.00019 0.00014 0.00019 -0.00016 -0.00020 -0.00022 -0.00027 0.00013 0.00008 0.00019 0.00014 -0.00011 -0.00002 -0.00018 -0.00008 -0.00018 -0.00021 -0.00013 -0.00020 -0.00023 -0.00015 -0.00020 -0.00023 -0.00015 -0.00119 -0.00116 -0.00104 -0.00103 -0.00101 -0.00089 0.00006 0.00005 -0.00003 0.00009 0.00002 0.00000 0.00001 0.00005 0.00006 0.00003 0.00011 -0.00002 -0.00003 -0.00012 -0.00002 0.00000 0.00002 0.00002 0.00002 0.00001 0.00002 0.00014 0.00000 -0.00001 -0.00004 0.00003 0.00012 0.00005 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00007 -0.00001 0.00007 -0.00007 -0.00029 0.00011 0.00034 -0.00002 0.00002 -0.00001 0.00022 0.00007 0.00016 -0.00006 -0.00003 0.00008 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00002 -0.00002 -0.00003 -0.00002 0.00005 -0.00001 0.00002 -0.00001 0.00004 -0.00007 0.00003 -0.00007 0.00002 0.00004 -0.00002 0.00005 -0.00001 -0.00008 0.00017 -0.00006 -0.00004 -0.00004 0.00005 -0.00007 -0.00004 0.00011 0.00002 -0.00003 0.00001 -0.00005 0.00031 -0.00009 -0.00021 0.00005 -0.00002 -0.00177 -0.00176 -0.00165 0.00015 0.00017 0.00093 0.00087 0.00192 0.00186 0.00035 0.00068 -0.00061 -0.00028 -0.00041 -0.00031 -0.00004 0.00006 0.00099 0.00093 0.00096 0.00064 0.00058 0.00061 -0.00130 -0.00141 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-0.00004 0.00000 0.00005 0.00001 -0.00003 0.00002 -0.00006 0.00021 -0.00003 -0.00008 -0.00004 0.00001 -0.00003 -0.00006 0.00008 0.00002 -0.00003 0.00001 -0.00006 0.00025 0.00014 -0.00012 -0.00017 -0.00007 -0.00169 -0.00170 -0.00160 0.00011 0.00022 0.00163 0.00157 0.00289 0.00283 0.00032 0.00050 -0.00092 -0.00073 -0.00031 -0.00043 -0.00023 -0.00036 0.00101 0.00100 0.00105 0.00094 0.00093 0.00097 0.00040 0.00036 0.00055 -0.00075 -0.00078 -0.00059 0.00067 0.00021 0.00085 0.00040 0.00011 0.00020 -0.00008 0.00001 -0.00023 -0.00011 -0.00004 0.00008 -0.00095 -0.00050 -0.00089 -0.00043 0.00030 0.00032 0.00024 0.00026 -0.00027 -0.00037 -0.00027 -0.00036 0.00015 0.00013 0.00014 0.00012 -0.00041 -0.00030 -0.00040 -0.00029 0.00025 0.00009 0.00016 0.00027 0.00011 0.00018 0.00027 0.00010 0.00017 -0.00087 -0.00106 -0.00084 -0.00105 -0.00124 -0.00102 4.05383 4.06594 4.06170 2.39472 2.79038 1.87260 2.63427 1.88394 2.38067 2.35673 2.69033 2.64863 1.93457 2.59593 2.77398 1.93785 2.75528 1.93668 1.92636 2.67736 2.67562 2.88172 2.68800 2.68718 2.67665 2.67304 2.85220 2.90311 2.08776 2.09928 2.09450 2.08187 2.90259 2.11346 2.10214 1.91020 1.91277 2.15325 2.05859 2.05484 2.13683 2.11124 2.03512 1.97380 2.02841 2.00389 2.06962 2.10691 2.10448 2.12119 2.10121 2.06077 2.08268 2.07866 2.12091 2.06985 2.11058 2.10259 2.08443 2.07819 2.12047 2.07153 2.08870 2.12289 2.16539 2.12499 1.99280 1.90908 1.88964 1.92396 1.94235 1.92563 1.87270 1.93633 1.94600 1.82026 1.92419 1.92816 1.90643 2.14673 2.14525 1.99094 2.15530 1.93657 2.19130 1.91072 1.99080 1.95123 1.84981 1.89974 1.85687 -1.26946 0.88253 2.93769 -0.00731 3.13985 1.21649 -1.93204 -2.12402 1.01063 -0.00214 -3.11932 -2.94521 0.22080 -0.00979 3.12987 3.13175 -0.01177 -2.57955 -0.46022 1.58340 0.56210 2.68143 -1.55814 -0.30144 1.76758 -2.40795 -2.67391 -0.60489 1.50276 3.04654 -0.04826 -0.02466 -3.11946 -3.13083 -0.00319 -0.05953 3.06812 1.55729 -1.58242 -1.51250 1.63097 0.10105 -3.08723 -3.03377 0.06114 -0.00410 3.12479 3.13079 -0.02350 -3.11621 0.03928 0.04486 -3.08283 3.10327 -0.02550 -0.05771 3.09670 -1.55022 1.59707 1.61122 -1.52468 -0.93725 -3.10172 1.07259 -3.02441 1.09431 -1.01456 1.18197 -0.98250 -3.09137 0.34954 -1.80508 2.48709 -2.81644 1.31212 -0.67889 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000024 0.004918 0.001173 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.314758e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 15 19 19 19 20 20 21 23 23 14 16 17 18 20 34 22 35 21 22 13 21 26 18 19 27 23 32 33 14 16 18 14 17 16 17 22 20 24 25 28 29 23 30 31 2.1452 2.1516 2.1494 1.2672 1.4766 0.9909 1.394 0.9969 1.2598 1.2471 1.4236 1.4017 1.0237 1.3737 1.468 1.0255 1.4581 1.0249 1.0194 1.4168 1.4158 1.5249 1.4224 1.422 1.4164 1.4145 1.5093 1.5362 1.1048 1.1109 1.1084 1.1017 1.5359 1.1184 1.1124 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 20 22 13 13 21 18 18 19 23 23 32 14 14 16 9 9 14 1 1 12 16 16 17 2 2 12 3 3 13 4 4 10 10 10 10 20 20 24 5 5 5 19 19 28 7 7 9 6 6 8 11 11 11 21 21 30 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 34 35 21 26 26 19 27 27 32 33 33 16 18 18 14 17 17 12 13 13 17 22 22 12 15 15 13 15 15 10 12 12 20 24 25 24 25 25 19 28 29 28 29 29 9 23 23 8 15 15 21 30 31 30 31 31 109.4404 109.5953 123.3853 117.9422 117.7148 122.4322 120.969 116.5988 113.0722 116.2049 114.7966 118.5841 120.7177 120.5744 121.5402 120.3889 118.0698 119.3264 119.1013 121.5179 118.5915 120.9277 120.4714 119.4302 119.0724 121.4925 118.69 119.6699 121.6362 124.0675 121.7572 114.1753 109.3845 108.2683 110.2317 111.2876 110.3324 107.2971 110.947 111.4853 104.2946 110.2531 110.4775 109.2302 123.0 122.9171 114.0676 123.489 110.9587 125.5515 109.4792 114.0502 111.7893 105.9936 108.8564 106.3948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 34 34 34 35 35 21 21 26 26 13 13 26 26 19 19 27 27 18 18 18 27 27 27 32 32 32 33 33 33 16 16 18 18 14 14 18 18 14 14 16 16 9 9 17 17 9 9 14 14 17 17 22 22 16 16 22 22 16 16 17 17 10 10 10 24 24 24 25 25 25 7 7 7 9 9 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 21 21 21 21 21 20 20 20 22 22 13 13 13 13 21 21 21 21 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 14 14 14 14 16 16 16 16 18 18 18 18 14 14 14 14 17 17 17 17 16 16 16 16 17 17 17 17 22 22 22 22 20 20 20 20 20 20 20 20 20 23 23 23 23 23 19 28 29 8 15 14 17 14 17 7 23 7 23 4 12 4 12 20 24 25 20 24 25 21 30 31 21 30 31 1 13 1 13 2 15 2 15 4 10 4 10 1 12 1 12 3 15 3 15 2 12 2 12 3 13 3 13 6 8 6 8 5 28 29 5 28 29 5 28 29 11 30 31 11 30 -72.6375 50.6623 168.4088 -0.4249 179.8872 69.6066 -110.7872 -121.8633 57.7429 -0.1411 -178.7528 -168.6955 12.6928 -0.5432 179.3534 179.4493 -0.6541 -147.855 -26.4259 90.6621 32.1522 153.5813 -89.3307 -17.2938 101.2542 -137.9973 -153.161 -34.613 86.1356 174.516 -2.7772 -1.4614 -178.7546 -179.3895 -0.194 -3.4062 175.7893 89.2395 -90.6597 -86.6576 93.4431 5.8439 -176.8569 -173.7712 3.528 -0.2524 179.0191 179.3673 -1.3612 -178.53 2.2717 2.5856 -176.6127 177.7957 -1.4688 -3.3147 177.4208 -88.7974 91.5225 92.3391 -87.341 -53.7153 -177.7209 61.4459 -173.3015 62.6929 -58.1403 67.7068 -56.2988 -177.1321 20.0774 -103.3629 142.5477 -161.3096 75.2501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 646.8589100000005 AuxInfo=1/0/N:19,20,23,21,12,15,16,14,17,13,18,22,2,1,3,11,10,9,5,7,4,6,8/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1,23.1/rA:35IIIO1OOO1O1NNNC3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHH/rB:;;;;;;;;;;;s9;s1s12s13;;s2s12s15;s3s13s15;s4s10s12;s10;s5s19;s7s9;s6s8s15;s11s21;s19;s19;s9;s10;s20;s20;s23;s23;s11;s11;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.106009 0.000000 6.103444 6.106007 0.000000 3.663005 3.665751 7.085562 0.000000 4.262023 6.541659 9.107540 4.460589 0.000000 7.008578 3.672656 3.671700 6.375353 8.392194 0.000000 4.124384 7.230762 4.127653 6.791146 6.692564 5.897805 0.000000 7.161406 3.686239 3.687181 6.101854 9.203611 2.272960 6.827023 0.000000 3.221866 6.321543 3.221667 5.549992 6.889058 5.492784 2.350614 5.614569 0.000000 3.742634 3.698402 7.121713 2.318666 2.870719 5.927594 6.011811 6.497447 5.603986 0.000000 5.511388 9.676815 5.516180 8.774923 8.590973 8.221219 2.686159 8.821348 3.666214 8.327345 0.000000 3.075831 3.074003 4.920034 2.344849 4.862639 4.425604 4.791390 4.543744 3.697768 2.433587 7.025275 0.000000 3.074092 4.918954 3.073987 4.477327 6.287556 4.424314 3.001426 4.543291 1.402590 4.536128 4.933802 2.415978 0.000000 2.130290 4.391046 4.391291 3.216316 5.068238 4.927447 3.694809 5.061361 2.422610 3.293469 5.715749 1.394931 1.394824 0.000000 4.919953 3.073993 3.075861 4.478523 7.021003 2.341369 4.793059 2.392470 3.697651 4.522924 7.027050 2.415933 2.415865 2.789664 0.000000 4.392615 2.129217 4.392675 3.217867 5.953966 3.191740 5.255374 3.270884 4.192327 3.275315 7.596712 1.394867 2.789738 2.416035 1.394884 0.000000 4.391331 4.390953 2.130327 4.990277 7.164958 3.189965 3.697175 3.270356 2.422602 5.037985 5.718110 2.789708 1.394797 2.415915 1.394806 2.415998 0.000000 3.244870 3.243554 6.383776 1.239072 3.918900 5.546297 5.836925 5.664704 4.898133 1.395365 8.020448 1.463745 3.755448 2.475673 3.755763 2.476121 4.253450 0.000000 4.649788 4.578365 8.564393 2.870918 2.399662 7.205937 7.269409 7.746320 6.932288 1.445207 9.492804 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.03767 0.96685 1.06075 0.72361 1.04000 0.77656 0.33597 0.79614 0.04245 0.01583 0.02898 1.03772 0.96707 0.87589 0.89802 1.05861 0.52868 0.55812 0.81771 0.01998 0.02254 0.02566 1.03782 0.96822 0.71250 1.05235 1.06052 0.31609 0.77130 0.82512 0.01251 0.03246 0.02673 1.13249 0.85919 0.97415 0.85606 1.23259 1.06463 1.09300 0.36998 0.36785 0.23958 1.13229 0.85955 0.94515 0.89296 1.23471 1.25567 0.97537 0.45281 0.47268 0.18400 1.13230 0.85942 0.95440 0.86551 1.24994 1.13265 1.09014 0.48065 0.32391 0.26850 1.13249 0.85918 0.97698 0.84286 1.16675 1.16889 1.05866 0.38124 0.39206 0.19821 1.13253 0.85914 0.97849 0.85452 1.01913 1.15459 1.20810 0.34419 0.27818 0.34234 1.15908 0.83111 0.81540 0.73569 1.07357 1.08181 0.99051 0.31179 0.30403 0.20622 1.15916 0.83117 0.82843 0.67561 0.97897 1.15075 0.98426 0.11373 0.43438 0.13754 1.15942 0.83096 0.85082 0.78859 0.98694 1.00351 1.06577 0.20984 0.27458 0.33747 1.17422 0.81376 0.75848 0.32935 0.93464 0.90937 0.81714 -0.05226 -0.45125 0.12623 1.17426 0.81395 0.76001 0.25625 0.88738 0.88525 0.84647 -0.25202 -0.26414 0.11966 1.17449 0.81368 0.73713 0.80157 0.92646 0.81252 0.80940 0.29019 0.10068 0.28103 1.17420 0.81383 0.76106 0.30502 0.91805 0.90761 0.83883 -0.53868 -0.05963 0.13397 1.17445 0.81373 0.73150 0.82738 0.86392 0.87061 0.81965 0.20382 0.22686 0.29706 1.17448 0.81371 0.73757 0.80189 0.81398 0.91833 0.81783 0.08686 0.29383 0.29246 1.17442 0.81383 0.78361 0.28757 0.90428 0.77380 0.85290 0.13059 0.20220 0.07074 1.17426 0.81424 0.73824 0.60535 0.79176 0.91623 0.96306 0.08569 0.08361 0.25858 1.17434 0.81426 0.74776 0.57878 0.91567 0.84211 0.86246 0.16974 0.07147 0.13608 1.17454 0.81409 0.79445 0.21109 0.82496 0.80399 0.85924 0.11052 0.12746 0.06538 1.17450 0.81374 0.80201 0.27363 0.75195 0.92822 0.81234 0.23647 0.16774 0.09388 1.17422 0.81419 0.73125 0.65657 0.90952 0.89209 0.88094 0.18025 0.16160 0.13922 0.51081 0.23522 0.51929 0.25874 0.49381 0.17314 0.49523 0.17091 0.52203 0.27273 0.51698 0.22829 0.51886 0.25500 0.51571 0.23474 0.50727 0.21695 0.51190 0.22404 0.50109 0.16550 0.47568 0.12809 -1.3538 -1.2281 -0.7975 1.9943 -150.9147 -167.3943 -180.0762 -3.0648 29.9240 -21.4948 15.2137 -1.2659 -13.9478 -3.0648 29.9240 -21.4948 -107.4868 -100.4988 -56.7913 43.6440 -54.8890 -18.4272 -28.5101 -21.0938 -45.3029 -55.5652 -7108.7315 -5695.1848 -876.6577 118.0686 484.0778 -418.4636 -251.5013 109.9980 152.2622 -2052.0941 -1487.7719 -1111.6302 -83.5137 -28.8243 116.0792 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 0 646.8589100000005 AuxInfo=1/0/N:19,20,23,21,12,15,16,14,17,13,18,22,2,1,3,11,10,9,5,7,4,6,8/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1,23.1/rA:35IIIO1OOO1O1NNNC3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHH/rB:;;;;;;;;;;;s9;s1s12s13;;s2s12s15;s3s13s15;s4s10s12;s10;s5s19;s7s9;s6s8s15;s11s21;s19;s19;s9;s10;s20;s20;s23;s23;s11;s11;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.157440 0.000000 6.150044 6.160698 0.000000 3.720209 3.728211 7.225378 0.000000 5.610037 5.858885 9.057510 5.061879 0.000000 7.175535 3.680305 3.741325 6.519732 7.707284 0.000000 3.559990 7.032269 4.653311 6.366321 6.330586 6.264727 0.000000 7.214667 3.796105 3.743892 6.215156 8.871026 2.327455 7.106846 0.000000 3.281381 6.413073 3.241433 5.735434 7.464585 5.629209 2.339885 5.711351 0.000000 3.778177 3.777440 7.213005 2.333058 2.840514 6.121281 5.441290 6.666095 5.675624 0.000000 5.450246 9.611567 5.709040 8.782706 8.864838 8.335454 2.757464 8.986626 3.686212 8.104681 0.000000 3.096184 3.102855 4.982833 2.442377 4.984708 4.533488 4.408954 4.649884 3.783134 2.434825 6.939156 0.000000 3.097292 4.990103 3.094648 4.627855 6.634389 4.551844 2.874167 4.634741 1.423576 4.596342 4.910641 2.477426 0.000000 2.145189 4.432874 4.429200 3.333204 5.556290 5.048504 3.290811 5.139783 2.483609 3.315474 5.642779 1.416798 1.422422 0.000000 4.974660 3.097979 3.103341 4.591036 6.785043 2.392967 4.857675 2.453948 3.772732 4.620771 7.063820 2.471062 2.476484 2.833869 0.000000 4.423024 2.151605 4.431614 3.312659 5.697681 3.254173 5.063590 3.368509 4.261791 3.335151 7.543258 1.415839 2.838585 2.435449 1.416440 0.000000 4.426187 4.427295 2.149425 5.111041 7.172101 3.276754 3.839879 3.333656 2.469170 5.108982 5.777842 2.833602 1.422017 2.439051 1.414485 2.434069 0.000000 3.294491 3.298128 6.506887 1.267177 4.209555 5.709946 5.380430 5.806842 5.040318 1.373742 7.943951 1.524925 3.873920 2.557329 3.865073 2.554687 4.357479 0.000000 4.686585 4.702153 8.678879 2.877100 2.482428 7.428219 6.646469 7.948007 7.017066 1.467961 9.239406 3.831022 6.007610 4.670676 6.033422 4.693490 6.567265 2.491002 0.000000 5.065639 5.936528 9.350859 4.252426 1.476641 8.246303 6.615596 9.054324 7.463419 2.451919 9.098435 4.807051 6.640818 5.373501 6.965721 5.742865 7.329287 3.695774 1.536233 0.000000 3.517859 7.259128 4.079514 6.480660 7.294076 6.364623 1.259757 6.835067 1.401667 5.998632 2.445135 4.546342 2.487412 3.238505 4.762832 5.154052 3.519392 5.653603 7.259320 7.416863 0.000000 6.479649 3.290960 3.294194 5.725637 7.825859 1.394019 6.103732 1.247098 5.006532 5.797559 8.145863 3.853509 3.855428 4.341930 1.509260 2.545901 2.538465 5.096057 7.137420 8.120237 5.989688 0.000000 4.490138 8.735415 4.851214 7.767267 8.620357 7.661398 2.459461 7.996449 2.465691 7.418489 1.458097 5.984638 3.823176 4.616603 6.118796 6.604969 4.780105 7.043705 8.612639 8.690964 1.535916 7.258221 0.000000 4.535860 5.156645 9.038903 2.514473 3.443634 8.047965 7.035110 8.286778 7.186694 2.095757 9.509646 4.085051 6.235553 4.829776 6.428077 5.074468 6.898776 2.602703 1.104781 2.193830 7.510176 7.585382 8.780850 0.000000 5.677672 4.425607 9.130723 3.294342 2.810718 7.434866 7.488205 7.975919 7.792730 2.125290 10.149602 4.338152 6.669352 5.390086 6.297537 4.920746 7.034201 3.026719 1.110888 2.186331 8.110345 7.218086 9.517752 1.784496 0.000000 3.941931 6.964448 3.094225 6.307770 8.446390 6.005871 3.223194 5.778184 1.023734 6.524096 3.922626 4.478530 2.107222 3.233193 4.184688 4.835580 2.831357 5.753604 7.859439 8.385212 2.085041 5.262240 2.564953 7.951966 8.619081 0.000000 3.949302 3.931785 6.872400 3.246470 2.421090 5.729234 4.885078 6.609836 5.439406 1.025471 7.604821 2.577304 4.406675 3.302473 4.451382 3.330475 4.870024 2.094887 2.134130 2.574828 5.601378 5.606100 7.057553 2.972005 2.692008 6.363027 0.000000 5.977821 6.716240 10.444131 4.941990 2.146577 9.230575 7.670126 10.006242 8.529315 3.416221 10.089256 5.814635 7.716148 6.418667 7.993995 6.726416 8.405199 4.586257 2.183411 1.108353 8.472331 9.109166 9.706124 2.558482 2.506293 9.437338 3.638474 0.000000 4.387045 6.457767 9.154943 4.380458 2.048773 8.498471 6.006087 9.261778 6.957249 2.723798 8.336048 4.785287 6.311996 5.062258 7.029979 5.900362 7.181785 3.805989 2.181248 1.101670 6.793570 8.307968 7.962668 2.529493 3.102070 7.875091 2.791608 1.801792 0.000000 4.113030 9.030556 5.587400 7.599613 8.732740 8.348426 3.032114 8.492321 2.815784 7.443909 2.169321 6.111822 4.141407 4.699372 6.574075 6.904727 5.278853 7.014098 8.539844 8.624125 2.134567 7.812062 1.118376 8.575068 9.505077 2.833519 7.208963 9.586991 7.819620 0.000000 5.168599 8.946056 4.364668 8.215731 9.456861 7.574407 3.263492 7.725620 2.594928 8.058190 2.137176 6.358618 3.992067 5.018721 6.122308 6.804797 4.718383 7.546087 9.323814 9.530572 2.168125 7.113051 1.112367 9.477415 10.180042 2.285844 7.727612 10.568165 8.859090 1.786169 0.000000 5.273383 9.259358 5.869960 8.505587 8.081791 8.077685 2.258035 8.952050 3.830492 7.578108 1.024857 6.644771 4.850414 5.441311 6.898172 7.272182 5.722221 7.576493 8.670161 8.416309 2.450412 8.007359 2.085094 9.023569 9.565098 4.304973 6.994928 9.397599 7.671126 2.769386 2.927147 0.000000 6.035307 10.558993 6.620303 9.524462 9.566002 9.348149 3.665625 9.941819 4.530312 8.889119 1.019409 7.806590 5.808851 6.477235 8.032315 8.480566 6.730938 8.739442 9.955248 9.744483 3.339938 9.130758 2.116123 10.170940 10.906940 4.665969 8.421406 10.692207 8.914081 2.435296 2.676537 1.722167 0.000000 6.448861 5.797879 9.531082 5.427510 0.990937 7.800265 7.132714 9.021793 8.193967 3.281856 9.716422 5.457003 7.263993 6.204712 7.106083 5.986683 7.653131 4.636603 2.771381 2.033825 8.093583 8.004123 9.465132 3.782886 2.695706 9.165993 2.924565 2.368492 2.878772 9.621734 10.261665 8.924281 10.449598 0.000000 8.141355 4.217192 4.271359 7.321026 8.546036 0.996916 7.197219 2.418594 6.501829 7.002686 9.158987 5.454322 5.469438 6.004739 3.265064 4.119682 4.135622 6.580512 8.261601 9.112293 7.259807 1.967049 8.499379 8.883005 8.183547 6.796471 6.633818 10.066423 9.417775 9.214150 8.335690 8.929748 10.167461 8.567827 0.000000 0.1137205 0.0990201 0.0595247 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 251 251 251 251 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12720 NPrTT= 63664 LenC2= 10919 LenP2D= 34013. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 257 RedAO= T EigKep= 3.26D-04 NBF= 257 NBsUse= 257 1.00D-06 EigRej= -1.00D+00 NBFU= 257 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 247 247 247 247 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1037.39216105780 -1036.01941938265 1.372741675156 -1037.06738230885 -1.047962926199 -1037.77122937171 -0.703847062860 -1037.83075240014 -0.059523028429 -1037.84545921637 -0.014706816238 -1037.85355846903 -0.008099252652 -1037.85529708411 -0.001738615087 -1037.85542737176 -0.000130287648 -1037.85545868664 -0.000031314880 -1037.85546267387 -0.000003987228 -1037.85546294441 -0.000000270546 -1037.85546311497 -0.000000170550 -1037.85546312427 -0.000000009308 -1037.85546312607 -0.000000001799 -1037.85546312612 -0.000000000051 -1037.85546312614 -0.000000000020 -1037.85546312611 0.000000000031 -1037.85546313 18 1.010782728873e+03 -6.040736117173e+03 2.178846279966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=558383759. IVT= 219851 IEndB= 219851 NGot= 939524096 MDV= 389726965 LenX= 389726965 LenY= 389660475 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= 33153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.32643087e-01 -4.83169240e-01 -3.13768093e-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 53 53 53 8 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 1 1 1 0.000960372 -0.003670297 0.000816835 -0.004138554 0.004616236 -0.000953548 0.003582476 -0.000342002 -0.000006332 -0.023526086 0.001085486 0.035631198 0.023507619 -0.022595987 -0.005902970 -0.002260872 -0.011749136 -0.026058026 -0.018452576 0.004269855 -0.034941500 0.004832119 0.023518768 0.023004838 0.009517112 -0.005150945 0.006775824 0.020776226 0.013616351 0.008595314 0.008271852 -0.009460756 -0.000939141 0.002488436 -0.001615416 -0.009765970 0.010512171 -0.012213947 -0.004977602 -0.006064493 -0.005617576 0.001704603 -0.000490293 0.000161344 -0.002104651 -0.003474664 0.003192424 -0.001094813 0.006487567 0.007172389 -0.002074953 -0.021356258 -0.012825523 -0.031005686 -0.004236375 0.005675650 0.007205875 -0.012104832 0.003308362 0.009593841 0.008123519 0.003033952 0.032073326 0.001844761 0.006222712 -0.000517057 0.003788251 -0.004423450 -0.004398875 -0.002837109 0.004440223 0.005028302 -0.007210055 0.000842496 -0.006637666 0.004900693 -0.004322277 0.004586183 0.005239752 -0.001917634 -0.001774794 -0.013054852 0.001875058 0.005338006 0.004005699 -0.000343441 0.002398249 -0.008959102 0.000939617 0.016094073 0.004935325 0.003923407 0.003894997 -0.007309961 -0.000447394 -0.012398991 0.013109142 -0.002361209 0.001208504 -0.004507814 -0.000699872 -0.016943071 0.003100804 0.011862533 -0.001454323 0.035631198 0.011102432 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1037.88666043784 -1037.88737074157 -0.000710303724 -1037.88736504647 0.000005695096 -1037.88737601388 -0.000010967412 -1037.88737680742 -0.000000793534 -1037.88737726467 -0.000000457250 -1037.88737728673 -0.000000022062 -1037.88737729037 -0.000000003643 -1037.88737729092 -0.000000000546 -1037.88737729098 -0.000000000064 -1037.88737729105 -0.000000000063 -1037.88737729 11 1.009389401984e+03 -5.988118318850e+03 2.153386546184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=558383759. IVT= 219851 IEndB= 219851 NGot= 939524096 MDV= 389726965 LenX= 389726965 LenY= 389660475 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= 33153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.830175 -18.790520 -18.781662 -18.756208 -18.748137 -14.056621 -14.039885 -13.971055 -10.065406 -10.022228 -10.020255 -9.996616 -9.993902 -9.992903 -9.989976 -9.971717 -9.965711 -9.963550 -9.949660 -9.945397 -1.038635 -0.972011 -0.961704 -0.959358 -0.946916 -0.886638 -0.858600 -0.830359 -0.803316 -0.757628 -0.741636 -0.702333 -0.675350 -0.670728 -0.661119 -0.640522 -0.613973 -0.604316 -0.574981 -0.571966 -0.550557 -0.545014 -0.525143 -0.491020 -0.482694 -0.477342 -0.461239 -0.456237 -0.439300 -0.431001 -0.427501 -0.414699 -0.411850 -0.402159 -0.398792 -0.392637 -0.387907 -0.380148 -0.369666 -0.361207 -0.359387 -0.351486 -0.347838 -0.344643 -0.339153 -0.334263 -0.306123 -0.304168 -0.297108 -0.292740 -0.267200 -0.257302 -0.253436 -0.250462 -0.249169 -0.248456 -0.242323 -0.235194 -0.229905 -0.226702 -0.223210 -0.216145 -0.175384 -0.114182 -0.087529 -0.086684 -0.084135 -0.072007 -0.069565 -0.043463 -0.037485 0.002807 0.009394 0.015463 0.030859 0.035651 0.038799 0.042323 0.042441 0.049068 0.053568 0.056834 0.063909 0.074374 0.076029 0.095660 0.106993 0.116242 0.119893 0.121301 0.131661 0.134906 0.136865 0.150049 0.157800 0.165975 0.171815 0.179907 0.186147 0.192435 0.195769 0.201984 0.209741 0.216470 0.225288 0.230373 0.238369 0.239788 0.252863 0.256995 0.268230 0.271204 0.276377 0.286722 0.296860 0.307335 0.314250 0.317991 0.319079 0.331397 0.335690 0.344812 0.350238 0.355204 0.358561 0.362731 0.368717 0.372720 0.384702 0.394228 0.407430 0.412447 0.417243 0.425701 0.435433 0.447501 0.452776 0.456256 0.460214 0.478606 0.485042 0.491931 0.503102 0.505639 0.507710 0.522218 0.537139 0.542319 0.566032 0.579981 0.596687 0.602297 0.607115 0.607830 0.624567 0.630975 0.633081 0.645340 0.655218 0.671002 0.696762 0.698872 0.737202 0.756258 0.760288 0.768475 0.784637 0.788741 0.798911 0.806409 0.810360 0.822074 0.825032 0.831413 0.839692 0.843166 0.853461 0.867117 0.873364 0.881919 0.902572 0.910241 0.938501 0.949073 0.968611 0.973679 0.983020 0.993113 1.020848 1.036464 1.050225 1.068367 1.074431 1.080062 1.089626 1.107802 1.113973 1.134101 1.137721 1.157340 1.175448 1.240205 1.294718 1.322769 1.350013 1.376002 1.382657 1.400444 1.484489 1.581645 1.587327 1.638902 1.669413 1.710255 12.874526 13.913106 14.059172 22.247650 22.411709 22.465830 22.479654 22.518286 22.541511 22.568912 22.585804 22.588273 22.645879 22.664717 22.822918 31.460947 31.461667 31.503045 41.429505 41.445236 41.497880 41.539608 41.551977 29.115974 29.116838 29.119324 29.117153 29.117381 22.044629 22.045468 22.049926 15.956065 15.957980 15.955963 15.955929 15.955829 15.956050 15.955877 15.952815 15.959681 15.952706 15.957893 15.958022 2.515567 2.446996 2.434969 2.859674 2.540202 2.025916 2.152553 1.613007 1.824301 1.509852 1.512271 1.553264 1.107267 1.115235 0.608560 1.498561 1.543627 1.503140 1.496465 1.583764 1.577502 1.661639 1.525137 1.340010 1.421834 1.427534 1.564322 1.656743 1.281555 2.327453 1.232743 1.426265 1.208930 1.732159 1.740435 1.392076 1.536277 1.251151 1.495017 1.852680 2.126878 1.746268 1.517638 1.324645 1.517642 1.493990 1.297433 1.049336 2.036685 2.149098 1.104788 2.078613 0.765988 1.070123 1.245204 1.557205 0.858806 1.219743 1.627477 2.133108 1.608003 2.245057 1.622823 1.299264 1.585499 1.765378 1.830631 1.368414 1.609584 2.056393 2.157397 0.809971 1.061484 1.175090 0.557873 0.573427 0.655410 0.586920 0.438776 0.816378 0.934870 0.347074 0.885455 1.209330 1.302205 1.155204 1.407436 1.706889 1.953031 1.683830 1.467037 1.664202 1.614178 1.408221 1.368972 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0.81383 0.75447 0.39524 0.91375 0.88381 0.81260 -0.05012 -0.32629 0.08136 1.17432 0.81403 0.75761 0.28434 0.86791 0.87052 0.84555 -0.23710 -0.23793 0.06651 1.17454 0.81373 0.73733 0.80463 0.91268 0.80142 0.80363 0.25240 0.15215 0.23902 1.17429 0.81390 0.75754 0.35746 0.90189 0.88167 0.83910 -0.48913 -0.05052 0.13447 1.17451 0.81375 0.73346 0.82291 0.84476 0.85778 0.82014 0.17777 0.22440 0.28651 1.17453 0.81376 0.73751 0.80550 0.80061 0.90068 0.82013 0.12992 0.26683 0.29014 1.17448 0.81393 0.78038 0.30922 0.87946 0.78119 0.84053 0.11702 0.18748 0.07554 1.17429 0.81429 0.73512 0.61083 0.78865 0.89431 0.96512 0.06589 0.09591 0.19332 1.17442 0.81425 0.74303 0.62343 0.95180 0.91445 0.71650 0.22813 0.12548 0.05693 1.17460 0.81410 0.79489 0.25634 0.84905 0.81466 0.79585 0.09274 0.10732 0.10050 1.17461 0.81379 0.80001 0.31367 0.73384 0.90975 0.79903 0.23610 0.15537 0.09179 1.17428 0.81426 0.72995 0.64964 0.88872 0.88171 0.87910 0.15235 0.14890 0.12633 0.50533 0.23791 0.51155 0.26093 0.48781 0.18700 0.48257 0.16400 0.51355 0.28008 0.51377 0.24342 0.50722 0.26281 0.51278 0.26826 0.48818 0.18972 0.50241 0.22045 0.48816 0.16686 0.47056 0.13620 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 I I I O 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 H H H 0.162244 0.177612 0.173550 -0.215827 -0.443097 -0.368699 -0.224750 -0.172813 -0.495306 -0.311083 -0.595137 0.547031 0.794242 -0.691524 0.679327 -0.755995 -0.739619 0.040768 -0.337729 -0.348419 0.199963 -0.027975 -0.445242 0.256766 0.227526 0.325199 0.353431 0.206368 0.242802 0.229965 0.218959 0.322098 0.277143 0.344982 0.393238 0.00000 -3.99250133e-01 -6.13742904e-01 -4.60459677e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0148 -1.5600 -1.1704 2.1984 -144.3098 -170.0955 -181.5898 3.2594 22.3685 -23.4510 21.0219 -4.7638 -16.2581 3.2594 22.3685 -23.4510 -157.5458 -140.7160 -74.7282 7.8076 -68.5708 -45.5556 5.4225 -12.9507 -45.2966 -20.5236 -6935.7714 -5706.3888 -1369.7144 298.1845 345.3304 -282.5116 -61.2283 -60.1146 299.7571 -2034.8776 -1506.5360 -1141.9751 -24.5712 -124.6665 21.3242 0 -1037.8873773 9.849E-9 4.394E-5 15.6292778,-3.5417855,-12.0874923,2.4232562,16.6304235,-17.4352433 C01 [X(C12H12I3N3O5)] -0.3992501 -0.6137429 -0.4604597 @ 0.000005662 -0.000009405 -0.000014598 -0.000008015 -0.000002834 -0.000001256 -0.000015403 -0.000003515 -0.000004356 -0.000060521 0.000033231 0.000116443 0.000035563 0.000002211 0.000054548 -0.000017966 -0.000040828 0.000034213 -0.000061430 -0.000031410 -0.000058086 -0.000000054 0.000067351 0.000046788 0.000130131 -0.000082395 0.000020830 -0.000003271 -0.000002118 0.000022534 -0.000060650 0.000023542 0.000008904 -0.000010405 -0.000033633 -0.000012750 -0.000056062 0.000045240 -0.000053167 -0.000003611 0.000010278 0.000036690 -0.000063112 -0.000055642 0.000017067 0.000035827 0.000038135 -0.000007018 0.000044827 -0.000016381 -0.000021593 0.000005456 -0.000068425 -0.000148353 0.000035799 0.000002646 0.000018528 0.000002310 -0.000011586 -0.000067890 0.000028885 0.000143798 0.000041138 -0.000002811 0.000008137 -0.000119565 0.000069176 -0.000124795 -0.000006034 -0.000004203 -0.000005269 0.000015997 -0.000024864 -0.000006138 0.000006684 -0.000029371 0.000003717 0.000032652 0.000011268 -0.000001358 0.000001933 -0.000012513 -0.000002135 0.000030819 0.000017108 -0.000017660 0.000001505 -0.000025702 0.000048853 0.000043130 0.000011240 0.000050920 0.000018822 0.000000891 0.000004646 -0.000028799 0.000039091 0.000021336 0.000007369 -0.000014974 -0.000017225 -0.000021018 0.000001703 0.000028716 -0.000012111 646.8589100000005 AuxInfo=1/0/N:19,20,23,21,12,15,16,14,17,13,18,22,2,1,3,11,10,9,5,7,4,6,8/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1,23.1/rA:35IIIO1OOO1O1NNNC3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHH/rB:;;;;;;;;;;;s9;s1s12s13;;s2s12s15;s3s13s15;s4s10s12;s10;s5s19;s7s9;s6s8s15;s11s21;s19;s19;s9;s10;s20;s20;s23;s23;s11;s11;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000100929 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H12I3N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 646.8589100000005 0 1 AuxInfo=1/0/N:19,20,23,21,12,15,16,14,17,13,18,22,2,1,3,11,10,9,5,7,4,6,8/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1,23.1/rA:35IIIO1OOO1O1NNNC3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHH/rB:;;;;;;;;;;;s9;s1s12s13;;s2s12s15;s3s13s15;s4s10s12;s10;s5s19;s7s9;s6s8s15;s11s21;s19;s19;s9;s10;s20;s20;s23;s23;s11;s11;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18739.inp" -scrdir="/scratch/" chk=000100929-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 000100929 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 35 127 127 127 16 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 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 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 1.0078250 1.0078250 1.0078250 5 5 5 0 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 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 (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| 0.000343 0.000091 0.095488 0.028919 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.001979e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1787.4550167009 257 585 257 83 83 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 35 35 35 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 0 646.8589100000005 AuxInfo=1/0/N:19,20,23,21,12,15,16,14,17,13,18,22,2,1,3,11,10,9,5,7,4,6,8/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1,23.1/rA:35IIIO1OOO1O1NNNC3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHH/rB:;;;;;;;;;;;s9;s1s12s13;;s2s12s15;s3s13s15;s4s10s12;s10;s5s19;s7s9;s6s8s15;s11s21;s19;s19;s9;s10;s20;s20;s23;s23;s11;s11;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.157439 0.000000 6.150044 6.160697 0.000000 3.720209 3.728211 7.225378 0.000000 5.610037 5.858884 9.057510 5.061878 0.000000 7.175534 3.680306 3.741324 6.519732 7.707284 0.000000 3.559990 7.032269 4.653310 6.366321 6.330587 6.264727 0.000000 7.214667 3.796105 3.743893 6.215156 8.871026 2.327455 7.106846 0.000000 3.281381 6.413073 3.241433 5.735434 7.464585 5.629209 2.339885 5.711352 0.000000 3.778177 3.777439 7.213004 2.333057 2.840515 6.121281 5.441289 6.666094 5.675624 0.000000 5.450247 9.611567 5.709040 8.782707 8.864838 8.335454 2.757464 8.986627 3.686211 8.104681 0.000000 3.096184 3.102855 4.982833 2.442377 4.984708 4.533488 4.408954 4.649884 3.783134 2.434825 6.939156 0.000000 3.097291 4.990103 3.094648 4.627855 6.634390 4.551844 2.874167 4.634742 1.423576 4.596342 4.910641 2.477427 0.000000 2.145189 4.432874 4.429199 3.333205 5.556290 5.048503 3.290811 5.139783 2.483609 3.315473 5.642779 1.416798 1.422421 0.000000 4.974660 3.097979 3.103341 4.591036 6.785044 2.392967 4.857674 2.453949 3.772733 4.620770 7.063820 2.471062 2.476485 2.833869 0.000000 4.423024 2.151605 4.431613 3.312659 5.697681 3.254173 5.063590 3.368509 4.261792 3.335150 7.543259 1.415839 2.838586 2.435449 1.416440 0.000000 4.426188 4.427295 2.149424 5.111042 7.172102 3.276753 3.839879 3.333657 2.469171 5.108982 5.777842 2.833602 1.422017 2.439051 1.414485 2.434070 0.000000 3.294491 3.298128 6.506886 1.267177 4.209555 5.709945 5.380430 5.806842 5.040318 1.373742 7.943951 1.524925 3.873920 2.557329 3.865073 2.554687 4.357480 0.000000 4.686584 4.702153 8.678879 2.877099 2.482428 7.428218 6.646468 7.948006 7.017066 1.467961 9.239406 3.831022 6.007610 4.670676 6.033421 4.693489 6.567265 2.491002 0.000000 5.065639 5.936528 9.350860 4.252426 1.476640 8.246303 6.615597 9.054325 7.463420 2.451920 9.098436 4.807052 6.640818 5.373502 6.965722 5.742865 7.329288 3.695774 1.536233 0.000000 3.517860 7.259128 4.079514 6.480660 7.294076 6.364622 1.259757 6.835068 1.401667 5.998632 2.445135 4.546342 2.487412 3.238505 4.762833 5.154053 3.519393 5.653603 7.259319 7.416864 0.000000 6.479649 3.290961 3.294193 5.725637 7.825859 1.394019 6.103732 1.247098 5.006533 5.797559 8.145863 3.853508 3.855428 4.341929 1.509260 2.545901 2.538465 5.096057 7.137419 8.120238 5.989688 0.000000 4.490138 8.735415 4.851215 7.767267 8.620357 7.661397 2.459461 7.996450 2.465690 7.418489 1.458097 5.984638 3.823176 4.616603 6.118796 6.604969 4.780105 7.043705 8.612638 8.690964 1.535916 7.258221 0.000000 4.535860 5.156645 9.038903 2.514472 3.443634 8.047964 7.035109 8.286778 7.186694 2.095757 9.509647 4.085051 6.235553 4.829776 6.428077 5.074467 6.898776 2.602702 1.104780 2.193830 7.510176 7.585382 8.780850 0.000000 5.677672 4.425606 9.130723 3.294342 2.810718 7.434865 7.488205 7.975918 7.792730 2.125290 10.149602 4.338152 6.669352 5.390086 6.297536 4.920745 7.034201 3.026719 1.110889 2.186331 8.110344 7.218086 9.517751 1.784496 0.000000 3.941931 6.964448 3.094226 6.307771 8.446390 6.005871 3.223194 5.778185 1.023734 6.524095 3.922626 4.478530 2.107221 3.233192 4.184688 4.835580 2.831357 5.753604 7.859439 8.385213 2.085041 5.262240 2.564953 7.951965 8.619081 0.000000 3.949301 3.931785 6.872400 3.246469 2.421090 5.729234 4.885078 6.609836 5.439406 1.025471 7.604822 2.577304 4.406675 3.302472 4.451382 3.330475 4.870025 2.094887 2.134130 2.574829 5.601379 5.606100 7.057553 2.972004 2.692007 6.363027 0.000000 5.977821 6.716239 10.444131 4.941990 2.146577 9.230575 7.670126 10.006242 8.529315 3.416221 10.089256 5.814635 7.716149 6.418667 7.993995 6.726416 8.405199 4.586257 2.183411 1.108352 8.472332 9.109166 9.706124 2.558482 2.506293 9.437338 3.638474 0.000000 4.387045 6.457767 9.154943 4.380458 2.048773 8.498471 6.006087 9.261778 6.957249 2.723799 8.336048 4.785287 6.311996 5.062258 7.029980 5.900362 7.181786 3.805989 2.181248 1.101671 6.793570 8.307968 7.962667 2.529493 3.102070 7.875091 2.791608 1.801793 0.000000 4.113030 9.030555 5.587400 7.599613 8.732739 8.348425 3.032113 8.492321 2.815783 7.443908 2.169321 6.111822 4.141406 4.699372 6.574075 6.904727 5.278853 7.014098 8.539843 8.624126 2.134566 7.812061 1.118376 8.575068 9.505077 2.833519 7.208963 9.586991 7.819620 0.000000 5.168599 8.946056 4.364669 8.215731 9.456861 7.574407 3.263492 7.725621 2.594928 8.058189 2.137176 6.358618 3.992067 5.018721 6.122308 6.804797 4.718383 7.546087 9.323813 9.530573 2.168126 7.113051 1.112368 9.477415 10.180042 2.285844 7.727612 10.568166 8.859090 1.786168 0.000000 5.273384 9.259358 5.869961 8.505588 8.081791 8.077685 2.258036 8.952051 3.830493 7.578109 1.024857 6.644772 4.850415 5.441311 6.898173 7.272182 5.722222 7.576494 8.670161 8.416310 2.450412 8.007360 2.085094 9.023569 9.565098 4.304973 6.994929 9.397600 7.671127 2.769386 2.927148 0.000000 6.035307 10.558992 6.620304 9.524462 9.566002 9.348149 3.665625 9.941819 4.530311 8.889119 1.019409 7.806590 5.808851 6.477234 8.032314 8.480565 6.730938 8.739442 9.955247 9.744483 3.339938 9.130758 2.116122 10.170940 10.906939 4.665969 8.421406 10.692206 8.914080 2.435297 2.676537 1.722167 0.000000 6.448861 5.797879 9.531082 5.427510 0.990937 7.800265 7.132714 9.021794 8.193967 3.281857 9.716423 5.457003 7.263994 6.204712 7.106083 5.986683 7.653132 4.636604 2.771382 2.033825 8.093583 8.004124 9.465131 3.782886 2.695706 9.165993 2.924566 2.368492 2.878773 9.621734 10.261665 8.924282 10.449598 0.000000 8.141355 4.217193 4.271358 7.321026 8.546036 0.996917 7.197219 2.418594 6.501829 7.002686 9.158987 5.454322 5.469439 6.004739 3.265064 4.119683 4.135622 6.580512 8.261601 9.112293 7.259807 1.967049 8.499379 8.883005 8.183547 6.796471 6.633818 10.066423 9.417775 9.214149 8.335690 8.929748 10.167461 8.567828 0.000000 C12H12I3N3O5 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 0 646.8589100000005 AuxInfo=1/0/N:19,20,23,21,12,15,16,14,17,13,18,22,2,1,3,11,10,9,5,7,4,6,8/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1,23.1/rA:35IIIO1OOO1O1NNNC3C3C3C3C3C3C3CCC3C3CHHHHHHHHHHHH/rB:;;;;;;;;;;;s9;s1s12s13;;s2s12s15;s3s13s15;s4s10s12;s10;s5s19;s7s9;s6s8s15;s11s21;s19;s19;s9;s10;s20;s20;s23;s23;s11;s11;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1137205 0.0990201 0.0595247 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= 12720 NPrTT= 63664 LenC2= 10919 LenP2D= 34013. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 257 RedAO= T EigKep= 3.26D-04 NBF= 257 NBsUse= 257 1.00D-06 EigRej= -1.00D+00 NBFU= 257 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 246 246 247 247 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1037.44055471559 -1036.22934892566 1.211205789937 -1037.15304310323 -0.923694177568 -1036.25965803229 0.893385070934 -1037.84900356186 -1.589345529565 -1037.85891469456 -0.009911132708 -1037.88211901508 -0.023204320519 -1037.88668750511 -0.004568490031 -1037.88728876645 -0.000601261340 -1037.88734967044 -0.000060903986 -1037.88736480552 -0.000015135080 -1037.88736848967 -0.000003684155 -1037.88737030285 -0.000001813178 -1037.88737120435 -0.000000901494 -1037.88737139263 -0.000000188283 -1037.88737139785 -0.000000005225 -1037.88737139984 -0.000000001989 -1037.88737139998 -0.000000000136 -1037.88737140000 -0.000000000020 -1037.88737139998 0.000000000019 -1037.88737140 20 1.009389389007e+03 -5.988118931803e+03 2.153387154696e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=558384175. IVT= 220267 IEndB= 220267 NGot= 939524096 MDV= 389726549 LenX= 389726549 LenY= 389660059 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= 33153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523485 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=558174664. 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= 33153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 5.42D+02 8.14D+00. AX will form 108 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.75D+02 1.70D+00. 105 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 8.91D-01 1.08D-01. 105 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.56D-03 2.81D-03. 98 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 5.37D-07 7.17D-05. 21 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 6.03D-11 4.64D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 6.17D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 8.02D-15 Solved reduced A of dimension 545 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.544 7.804 296.890 4.865 -10.025 151.383 517.182 10.123 510.219 7.908 -17.249 312.782 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3733S 2017-07-25T03:33:04.000+02:00 -18.83017 -18.79051 -18.78166 -18.75620 -18.74814 -14.05662 -14.03988 -13.97105 -10.06540 -10.02223 -10.02026 -9.99661 -9.99389 -9.99290 -9.98998 -9.97171 -9.96571 -9.96355 -9.94965 -9.94540 -1.03863 -0.97201 -0.96170 -0.95935 -0.94691 -0.88663 -0.85860 -0.83035 -0.80332 -0.75762 -0.74163 -0.70233 -0.67535 -0.67072 -0.66112 -0.64052 -0.61397 -0.60431 -0.57498 -0.57196 -0.55056 -0.54501 -0.52514 -0.49101 -0.48269 -0.47734 -0.46124 -0.45623 -0.43930 -0.43099 -0.42750 -0.41470 -0.41184 -0.40215 -0.39879 -0.39263 -0.38791 -0.38014 -0.36966 -0.36120 -0.35938 -0.35148 -0.34784 -0.34464 -0.33915 -0.33426 -0.30612 -0.30417 -0.29711 -0.29273 -0.26718 -0.25729 -0.25344 -0.25045 -0.24916 -0.24846 -0.24233 -0.23519 -0.22990 -0.22670 -0.22321 -0.21614 -0.17538 -0.11418 -0.08752 -0.08668 -0.08413 -0.07201 -0.06956 -0.04346 -0.03748 0.00280 0.00940 0.01546 0.03091 0.03566 0.03876 0.04233 0.04242 0.04908 0.05357 0.05682 0.06392 0.07438 0.07603 0.09565 0.10699 0.11624 0.11990 0.12129 0.13166 0.13490 0.13686 0.15005 0.15780 0.16597 0.17179 0.17989 0.18613 0.19242 0.19576 0.20198 0.20973 0.21646 0.22524 0.23033 0.23836 0.23977 0.25285 0.25698 0.26820 0.27120 0.27634 0.28672 0.29684 0.30733 0.31425 0.31797 0.31907 0.33140 0.33567 0.34483 0.35023 0.35520 0.35854 0.36273 0.36872 0.37272 0.38469 0.39423 0.40743 0.41244 0.41722 0.42571 0.43542 0.44750 0.45276 0.45629 0.46022 0.47860 0.48505 0.49192 0.50308 0.50561 0.50771 0.52225 0.53715 0.54235 0.56604 0.57999 0.59670 0.60231 0.60712 0.60782 0.62458 0.63099 0.63309 0.64533 0.65522 0.67100 0.69675 0.69889 0.73722 0.75627 0.76030 0.76849 0.78466 0.78874 0.79897 0.80641 0.81033 0.82207 0.82502 0.83143 0.83969 0.84315 0.85345 0.86709 0.87336 0.88193 0.90260 0.91024 0.93849 0.94908 0.96861 0.97368 0.98303 0.99313 1.02084 1.03645 1.05018 1.06837 1.07440 1.08006 1.08962 1.10780 1.11397 1.13409 1.13773 1.15737 1.17546 1.24017 1.29471 1.32277 1.35007 1.37595 1.38265 1.40044 1.48452 1.58166 1.58733 1.63889 1.66943 1.71027 12.87452 13.91311 14.05913 22.24765 22.41171 22.46583 22.47966 22.51829 22.54151 22.56891 22.58581 22.58827 22.64588 22.66472 22.82292 31.46095 31.46167 31.50305 41.42951 41.44524 41.49789 41.53961 41.55198 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 I I I O 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 H H H 0.162333 0.177488 0.173871 -0.215746 -0.443111 -0.368693 -0.224800 -0.172783 -0.495190 -0.310990 -0.595118 0.547095 0.794094 -0.691616 0.679291 -0.755770 -0.739906 0.040580 -0.337763 -0.348404 0.200105 -0.028084 -0.445434 0.256780 0.227534 0.325175 0.353418 0.206378 0.242801 0.230007 0.219005 0.322079 0.277141 0.344986 0.393249 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 I I I O O O O O N N N C C C C C C C C C C C C 0.162333 0.177488 0.173871 -0.215746 -0.098126 0.024556 -0.224800 -0.172783 -0.170015 0.042427 0.004102 0.547095 0.794094 -0.691616 0.679291 -0.755770 -0.739906 0.040580 0.146551 0.100775 0.200105 -0.028084 0.003578 0.00000 -3.96529875e-01 5.07110329e-01 5.77250687e-01 3.10544105e+02 7.80442259e+00 2.96890421e+02 4.86492577e+00 -1.00254953e+01 1.51383241e+02 -7.0642 -4.8681 0.0002 0.0003 0.0003 3.1627 16.9594 18.5330 23.5772 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4192 18.4098 23.5074 30.1098 42.8537 46.8316 52.5166 55.9319 63.6115 72.8052 80.7850 88.0259 92.3980 98.1741 122.4861 133.3876 153.0547 161.5891 182.5044 191.5688 193.5527 197.7231 243.0962 253.3329 277.0437 292.1137 315.3049 341.9901 351.1359 405.3220 417.2867 423.9425 445.5573 494.6731 506.9653 522.3439 545.7888 579.0028 594.9066 618.2627 625.8120 646.9443 665.3850 673.1906 693.4027 705.9772 746.1699 754.0567 778.5007 829.9825 883.7267 900.9552 920.3541 970.7154 991.2794 1015.1471 1020.6693 1043.4962 1054.5151 1098.3242 1117.5791 1158.4091 1169.6387 1199.0645 1202.9226 1210.4190 1232.8062 1250.4743 1306.1569 1316.5374 1322.5746 1341.3562 1357.2420 1359.7883 1373.7757 1377.1452 1452.9857 1462.5538 1472.1399 1474.7306 1481.7257 1524.2913 1529.7513 1603.3400 1604.3307 1652.3546 1661.6492 2875.1487 2934.3705 2960.3470 2993.8176 3059.5669 3098.7057 3480.9231 3500.8724 3507.7577 3511.1945 3562.1563 3629.7589 6.6831 7.4361 10.1071 6.2528 10.2032 10.3112 5.2598 3.6743 8.1870 2.5663 4.9495 11.2580 32.1915 33.2200 9.3910 5.9622 5.4535 96.8574 6.6522 2.8181 2.4427 3.0475 7.4050 6.3598 4.7542 4.9880 2.7183 5.7643 1.1492 7.3166 9.8270 6.0149 5.6463 2.0537 2.8120 1.5325 3.0879 1.8830 1.5340 6.0253 5.4371 4.4773 2.5711 3.7064 2.2934 4.8604 5.1597 8.9678 8.5528 2.4393 3.2553 5.6890 5.8873 4.9335 2.0939 6.5026 1.9645 2.1067 3.1919 4.0694 1.7114 1.6932 1.3567 2.3601 1.3692 1.4238 1.7548 1.9977 5.8183 3.7612 1.3848 5.5576 1.6838 4.9153 1.5345 1.2025 2.1674 1.0855 1.0807 1.0871 2.1003 9.0573 10.9743 8.8847 1.6074 10.1033 2.3266 1.0692 1.0876 1.0684 1.0665 1.0927 1.1000 1.0474 1.0639 1.0782 1.0764 1.0663 1.0971 0.0011 0.0015 0.0033 0.0033 0.0110 0.0133 0.0085 0.0068 0.0195 0.0080 0.0190 0.0514 0.1619 0.1886 0.0830 0.0625 0.0753 1.4901 0.1305 0.0609 0.0539 0.0702 0.2578 0.2405 0.2150 0.2508 0.1592 0.3972 0.0835 0.7082 1.0082 0.6369 0.6604 0.2961 0.4258 0.2464 0.5420 0.3719 0.3199 1.3570 1.2546 1.1041 0.6707 0.9896 0.6497 1.4273 1.6926 3.0043 3.0540 0.9900 1.4979 2.7208 2.9382 2.7390 1.2123 3.9482 1.2058 1.3516 2.0912 2.8923 1.2594 1.3387 1.0935 1.9992 1.1673 1.2291 1.5714 1.8405 5.8484 3.8410 1.4272 5.8915 1.8274 5.3548 1.7063 1.3437 2.6960 1.3680 1.3800 1.3930 2.7169 12.3989 15.1311 13.4568 2.4377 16.2525 3.7849 5.2076 5.5178 5.5165 5.6321 6.0264 6.2231 7.4772 7.6825 7.8168 7.8188 7.9721 8.5160 2.4687 0.6975 0.4027 1.4139 0.3425 1.4900 6.2144 3.2152 3.1274 3.8490 1.3545 4.3059 0.8860 1.4846 0.2240 3.1453 2.4039 0.0715 14.2526 16.7423 17.5277 14.2284 11.3561 4.7505 0.5480 12.2358 21.4252 35.0680 155.5868 5.3959 4.7049 7.9934 26.7162 7.1833 16.6166 215.4556 7.9731 203.3385 34.4369 27.8833 6.7869 52.8383 49.7856 22.2070 31.5265 18.8280 9.3187 9.1985 8.7864 5.4758 9.0781 14.3849 11.0325 76.2116 7.9539 60.2412 32.6954 5.5941 310.0037 4.2847 21.4620 57.2065 26.6296 35.1469 18.1380 35.9828 33.3952 110.0602 8.9942 18.0343 18.3590 27.3400 19.5422 192.0917 17.4856 10.8639 329.0523 20.1446 27.6517 9.3921 263.1004 95.6005 39.5228 152.6912 213.6089 235.0633 25.3154 69.7370 56.8160 41.3422 76.6483 8.7881 21.7806 12.6337 40.6033 67.0757 27.0520 5.9061 18.0313 53 53 53 8 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 1 1 1 -0.01 0.03 0.07 0.00 0.01 0.01 0.00 0.03 -0.01 0.04 0.02 -0.06 -0.19 -0.10 -0.09 -0.02 0.06 0.08 0.21 -0.13 0.03 0.01 0.00 0.09 -0.01 0.01 -0.09 -0.06 -0.04 -0.06 0.23 -0.16 -0.13 -0.01 0.01 -0.01 -0.01 0.01 -0.03 -0.01 0.01 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