Gaussian 09 GINC-KIMIK2030 CBGUSER 000277708 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.19829999999985 0 1 AuxInfo=1/0/N:6,9,10,14,16,17,7,8,12,11,13,15,5,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28SOOO1NCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;;s1s6;s7s8;s2;s5s8;s3s11;s8s11;s1s4s7;s12s13;s2s3;s6;s6;s9;s9;s10;s14;s16;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21203.inp" -scrdir="/scratch/" chk=000277708.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000277708 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 11 11 12 13 14 16 17 17 9 15 11 17 13 17 15 12 27 28 7 9 18 19 10 15 10 12 14 20 21 22 13 14 16 16 23 24 25 26 1.8232 1.7999 1.3947 1.4612 1.3825 1.4712 1.1954 1.4136 1.0112 1.0126 1.5001 1.5266 1.1124 1.1144 1.3423 1.4859 1.4705 1.4135 1.4198 1.1057 1.1044 1.099 1.4287 1.3721 1.43 1.3717 1.0884 1.0853 1.0979 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 13 12 12 27 7 7 7 9 9 18 6 6 10 10 10 12 1 1 1 6 6 20 7 7 8 2 2 13 5 5 8 3 3 11 8 8 11 1 1 4 12 12 13 2 2 2 3 3 25 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 17 17 17 15 17 17 27 28 28 9 18 19 18 19 19 10 15 15 12 14 14 6 20 21 20 21 21 8 22 22 13 14 14 8 16 16 11 16 16 11 23 23 4 7 7 13 24 24 3 25 26 25 26 26 95.8698 105.8715 106.1363 116.1532 116.4518 112.0149 111.2245 110.1896 109.3107 110.5068 110.6358 104.7808 125.6305 113.8107 120.5576 121.9428 116.94 121.1139 107.002 109.0025 109.2134 111.9744 112.2303 107.367 124.594 120.6309 114.7606 109.9095 128.0938 121.9965 120.9372 117.6648 121.3108 109.9236 127.6971 122.378 116.9065 120.9972 122.0955 121.7095 108.7154 129.5714 116.2893 121.6873 122.0165 108.159 108.1387 108.14 107.5807 107.5792 116.9608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 9 9 17 17 11 11 11 17 17 13 13 13 27 27 28 28 9 9 18 18 19 19 7 7 7 18 18 18 19 19 19 6 6 15 15 6 6 10 10 12 12 14 14 10 10 14 14 10 10 12 12 2 2 14 14 2 2 13 13 5 5 8 8 3 3 11 11 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 15 15 11 11 17 17 17 13 13 17 17 17 12 12 12 12 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 15 15 15 15 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 6 20 21 4 7 13 14 3 25 26 11 16 2 25 26 8 16 8 16 10 15 10 15 10 15 1 20 21 1 20 21 1 20 21 8 22 8 22 1 4 1 4 7 22 7 22 5 16 5 16 11 23 11 23 3 16 3 16 8 23 8 23 13 24 13 24 12 24 12 24 12.6907 -108.5843 134.3938 177.6958 -2.9364 -0.0498 179.8141 0.0392 116.2677 -116.1883 -0.0168 -179.6051 -0.0138 -116.6044 116.5775 -159.4885 23.8635 -24.1927 159.1592 -161.3565 18.2545 -38.4531 141.1579 76.1846 -104.2044 -19.1534 100.2229 -138.9374 -141.8743 -22.498 98.3417 102.537 -138.0866 -17.247 -0.0651 178.4738 -179.6518 -1.1129 -8.261 171.0413 171.3718 -9.3259 -69.5625 111.822 111.0873 -67.5282 4.059 -179.416 -176.6176 -0.0926 179.9188 -0.3895 0.5628 -179.7454 0.0433 179.6576 -179.8305 -0.2162 179.7298 0.0417 -0.4211 179.8909 176.109 -2.9535 -0.5258 -179.5883 -179.7787 -0.7195 0.6796 179.7388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42005 LenC2= 7307 LenP2D= 24128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.42D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00658 0.00869 0.01021 0.01412 0.01537 0.01646 0.01727 0.01789 0.01863 0.01949 0.01994 0.02040 0.02110 0.02158 0.02254 0.02526 0.03254 0.04459 0.04839 0.05307 0.05576 0.06081 0.07323 0.08699 0.09332 0.09943 0.10984 0.11569 0.11785 0.11840 0.15481 0.15972 0.15989 0.16035 0.16131 0.20432 0.21494 0.22497 0.23101 0.23366 0.23828 0.24552 0.24835 0.24959 0.24993 0.25244 0.25552 0.26422 0.29235 0.31375 0.32018 0.32345 0.32891 0.33067 0.33232 0.33431 0.33807 0.33909 0.33935 0.34318 0.35018 0.35393 0.35534 0.37729 0.39563 0.40522 0.41527 0.42990 0.44677 0.45482 0.45831 0.47010 0.47629 0.48792 0.50790 0.58762 1.00981 RFO step: Lambda=-4.26323170D-07. 1 2 3 0.00137207 0.00000120 0.00000000 0.00000105 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 3.57972 3.55825 2.68999 2.80058 2.66442 2.82270 2.36350 2.63549 1.92076 1.92157 2.86371 2.92613 2.08605 2.09579 2.60779 2.81866 2.77170 2.72918 2.71729 2.08169 2.07875 2.08145 2.67360 2.61908 2.70901 2.62714 2.06656 2.06667 2.08543 2.08561 1.58456 1.84192 1.84397 2.09587 2.08938 2.06153 1.88237 1.94574 1.94001 1.93787 1.89579 1.86207 2.23785 1.98319 2.05780 2.15770 2.04416 2.08061 1.85866 1.87770 1.88875 1.94917 1.96602 1.91945 2.25346 2.00314 2.02416 1.92566 2.24213 2.11538 2.11004 2.06815 2.10342 1.93035 2.21762 2.13489 2.07417 2.09128 2.11686 2.14480 1.91168 2.22670 2.05396 2.11347 2.11538 1.88285 1.90869 1.90860 1.89558 1.89468 1.97137 0.46986 -1.62221 2.58771 2.94789 -0.19152 -0.00614 -3.14153 0.00761 2.06627 -2.04992 0.00262 -3.11184 -0.00634 -2.07341 2.06013 -3.01137 0.07037 -0.16167 2.92007 -2.52296 0.51535 -0.39127 2.64705 1.68385 -1.56103 -0.62863 1.41652 -2.69643 -2.76517 -0.72003 1.45022 1.47572 -2.76232 -0.59208 -0.10605 2.95700 -3.14055 -0.07751 -0.15348 2.99043 2.89633 -0.24294 -0.76862 2.45231 2.41386 -0.64840 -0.11297 3.08968 2.98692 -0.09361 -3.09241 0.00469 0.08819 -3.09790 0.00227 3.11824 3.13818 -0.02903 3.10596 0.00954 -0.02883 -3.12525 -3.04466 0.06797 0.03731 -3.13325 3.13576 0.02317 0.02422 -3.08837 0.00014 -0.00001 0.00009 -0.00004 0.00015 -0.00004 -0.00014 -0.00002 0.00000 -0.00003 -0.00005 -0.00007 0.00006 -0.00001 0.00001 -0.00004 0.00000 0.00009 -0.00014 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-0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00005 0.00003 0.00000 0.00003 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00004 -0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00002 -0.00005 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00009 0.00006 0.00003 -0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00004 -0.00014 0.00008 0.00006 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00014 0.00012 0.00008 0.00013 -0.00016 -0.00004 -0.00002 0.00005 0.00006 0.00005 0.00002 -0.00004 -0.00005 -0.00005 -0.00003 0.00015 0.00022 -0.00004 0.00002 0.00001 -0.00003 -0.00002 -0.00007 0.00000 -0.00004 -0.00009 -0.00008 -0.00002 -0.00005 -0.00004 0.00002 -0.00009 -0.00008 -0.00002 0.00006 0.00005 0.00011 0.00009 0.00014 -0.00017 0.00010 -0.00021 0.00018 0.00019 0.00020 0.00022 0.00016 0.00010 0.00014 0.00007 -0.00011 -0.00008 -0.00008 -0.00005 0.00001 0.00007 -0.00001 0.00005 0.00000 -0.00003 0.00002 0.00000 -0.00007 -0.00006 -0.00001 0.00001 0.00001 0.00000 -0.00006 -0.00007 0.00069 0.00005 0.00024 -0.00009 0.00038 -0.00006 -0.00005 0.00002 0.00002 -0.00004 -0.00012 -0.00011 0.00014 -0.00007 0.00001 -0.00011 0.00017 0.00020 -0.00036 -0.00012 -0.00003 -0.00012 -0.00026 0.00012 0.00002 0.00000 -0.00004 -0.00003 -0.00006 -0.00001 0.00007 -0.00015 -0.00014 -0.00037 0.00027 -0.00009 0.00025 -0.00022 -0.00004 -0.00005 -0.00018 0.00024 0.00010 0.00009 -0.00012 -0.00032 0.00015 0.00016 0.00008 -0.00035 -0.00017 0.00005 0.00006 0.00028 -0.00024 0.00012 0.00020 0.00011 -0.00012 0.00001 0.00007 0.00002 -0.00014 -0.00001 -0.00006 0.00009 -0.00004 0.00029 -0.00024 -0.00042 0.00010 0.00033 -0.00002 0.00017 -0.00014 0.00019 -0.00018 -0.00010 -0.00004 -0.00022 0.00035 -0.00122 -0.00114 -0.00120 0.00140 0.00121 -0.00100 -0.00067 0.00152 0.00148 0.00173 0.00088 0.00031 -0.00148 -0.00135 -0.00161 0.00230 0.00151 0.00157 0.00078 -0.00072 0.00009 -0.00076 0.00005 -0.00063 0.00018 0.00088 0.00054 0.00100 0.00103 0.00069 0.00115 0.00088 0.00054 0.00100 -0.00055 0.00074 -0.00140 -0.00010 -0.00090 -0.00110 -0.00017 -0.00037 -0.00082 -0.00212 -0.00053 -0.00183 0.00024 0.00104 -0.00006 0.00074 -0.00095 -0.00075 -0.00066 -0.00046 0.00008 0.00061 -0.00023 0.00030 -0.00021 -0.00043 0.00016 -0.00006 0.00048 0.00064 -0.00030 -0.00014 0.00040 0.00023 -0.00023 -0.00040 0.00072 0.00010 0.00027 -0.00009 0.00042 -0.00005 -0.00002 0.00001 0.00000 -0.00005 -0.00012 -0.00010 0.00013 -0.00007 0.00001 -0.00010 0.00016 0.00020 -0.00039 -0.00013 -0.00004 -0.00014 -0.00030 0.00013 0.00004 0.00000 -0.00004 -0.00004 -0.00006 0.00000 0.00004 -0.00016 -0.00016 -0.00042 0.00026 -0.00007 0.00025 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2.66484 2.82265 2.36348 2.63550 1.92076 1.92152 2.86359 2.92603 2.08618 2.09572 2.60781 2.81856 2.77186 2.72938 2.71689 2.08157 2.07871 2.08131 2.67331 2.61921 2.70904 2.62714 2.06652 2.06663 2.08537 2.08561 1.58461 1.84175 1.84381 2.09545 2.08964 2.06146 1.88262 1.94550 1.93996 1.93780 1.89562 1.86235 2.23793 1.98328 2.05769 2.15730 2.04437 2.08079 1.85872 1.87736 1.88855 1.94925 1.96606 1.91978 2.25308 2.00334 2.02443 1.92577 2.24200 2.11539 2.11013 2.06819 2.10326 1.93035 2.21755 2.13498 2.07413 2.09158 2.11661 2.14438 1.91177 2.22703 2.05395 2.11364 2.11523 1.88305 1.90850 1.90851 1.89554 1.89445 1.97171 0.46878 -1.62323 2.58659 2.94942 -0.19047 -0.00718 3.14097 0.00918 2.06781 -2.04814 0.00352 -3.11156 -0.00787 -2.07481 2.05849 -3.00891 0.07210 -0.16015 2.92086 -2.52366 0.51541 -0.39204 2.64703 1.68322 -1.56089 -0.62784 1.41698 -2.69544 -2.76419 -0.71938 1.45138 1.47650 -2.76187 -0.59110 -0.10653 2.95779 3.14134 -0.07752 -0.15424 2.98916 2.89626 -0.24352 -0.76926 2.45038 2.41354 -0.65000 -0.11257 3.09082 2.98700 -0.09280 -3.09347 0.00385 0.08745 -3.09841 0.00236 3.11891 3.13794 -0.02868 3.10575 0.00909 -0.02865 -3.12532 -3.04425 0.06855 0.03701 -3.13338 3.13617 0.02339 0.02394 -3.08884 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000037 0.006945 0.001372 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.729539e-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 1 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 11 11 12 13 14 16 17 17 9 15 11 17 13 17 15 12 27 28 7 9 18 19 10 15 10 12 14 20 21 22 13 14 16 16 23 24 25 26 1.8943 1.8829 1.4235 1.482 1.41 1.4937 1.2507 1.3946 1.0164 1.0169 1.5154 1.5484 1.1039 1.109 1.38 1.4916 1.4667 1.4442 1.4379 1.1016 1.1 1.1015 1.4148 1.386 1.4335 1.3902 1.0936 1.0936 1.1036 1.1037 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 11 13 12 12 27 7 7 7 9 9 18 6 6 10 10 10 12 1 1 1 6 6 20 7 7 8 2 2 13 5 5 8 3 3 11 8 8 11 1 1 4 12 12 13 2 2 2 3 3 25 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 17 17 17 15 17 17 27 28 28 9 18 19 18 19 19 10 15 15 12 14 14 6 20 21 20 21 21 8 22 22 13 14 14 8 16 16 11 16 16 11 23 23 4 7 7 13 24 24 3 25 26 25 26 26 90.7888 105.534 105.6518 120.0843 119.7128 118.117 107.8519 111.4828 111.1542 111.0321 108.6208 106.689 128.2191 113.6286 117.9033 123.6274 117.122 119.21 106.4936 107.5841 108.2172 111.6794 112.6445 109.9766 129.114 114.7717 115.9757 110.3322 128.4645 121.2024 120.8965 118.4963 120.5173 110.601 127.06 122.3204 118.8411 119.8214 121.287 122.888 109.5313 127.5806 117.6833 121.093 121.2023 107.8792 109.3597 109.3547 108.6087 108.5571 112.9513 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 15 15 15 9 9 17 17 11 11 11 17 17 13 13 13 27 27 28 28 9 9 18 18 19 19 7 7 7 18 18 18 19 19 19 6 6 15 15 6 6 10 10 12 12 14 14 10 10 14 14 10 10 12 12 2 2 14 14 2 2 13 13 5 5 8 8 3 3 11 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 9 9 9 15 15 11 11 17 17 17 13 13 17 17 17 12 12 12 12 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 15 15 15 15 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 6 20 21 4 7 13 14 3 25 26 11 16 2 25 26 8 16 8 16 10 15 10 15 10 15 1 20 21 1 20 21 1 20 21 8 22 8 22 1 4 1 4 7 22 7 22 5 16 5 16 11 23 11 23 3 16 3 16 8 23 8 23 13 24 13 24 12 24 12 26.921 -92.9458 148.2647 168.9015 -10.9733 -0.3517 180.0035 0.4362 118.3886 -117.4518 0.1503 -178.295 -0.3634 -118.7978 118.0367 -172.5386 4.0319 -9.2631 167.3075 -144.5549 29.5275 -22.4179 151.6646 96.4773 -89.4402 -36.0178 81.1603 -154.4938 -158.4325 -41.2544 83.0915 84.5524 -158.2695 -33.9237 -6.076 169.4237 180.0595 -4.4409 -8.7935 171.3392 165.9477 -13.9196 -44.0386 140.5069 138.3042 -37.1503 -6.4729 177.0257 171.1381 -5.3632 -177.1822 0.2685 5.0526 -177.4966 0.1298 178.6618 179.8047 -1.6634 177.9586 0.5467 -1.652 -179.0639 -174.4462 3.8942 2.1378 -179.5218 179.6657 1.3273 1.3878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.19829999999985 AuxInfo=1/0/N:6,9,10,14,16,17,7,8,12,11,13,15,5,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28SOOO1NCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;;s1s6;s7s8;s2;s5s8;s3s11;s8s11;s1s4s7;s12s13;s2s3;s6;s6;s9;s9;s10;s14;s16;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.307577 0.000000 8.973299 2.374764 0.000000 2.632623 7.705049 8.548343 0.000000 5.449438 5.558784 4.896607 5.077177 0.000000 2.698627 6.110870 6.430240 3.656572 3.318202 0.000000 2.676530 5.896935 6.484080 2.428971 3.264429 1.500063 0.000000 5.145867 3.721982 4.137844 4.413307 2.459856 3.051035 2.491029 0.000000 1.823227 7.361829 7.825383 3.853095 4.738387 1.526649 2.497792 4.504134 0.000000 3.959564 4.947202 5.604593 2.943969 2.919748 2.529409 1.342290 1.470453 3.767398 0.000000 7.190737 1.394670 2.301845 6.578204 4.183420 4.921301 4.677090 2.379447 6.275300 3.708239 0.000000 5.783226 4.149083 3.710800 5.266610 1.413625 3.432492 3.258354 1.413516 4.958172 2.521830 2.771212 0.000000 7.664155 2.311577 1.382453 7.185342 3.661896 5.168183 5.131643 2.772214 6.611138 4.242483 1.428706 2.379923 0.000000 5.996317 2.487796 3.601195 5.246135 3.761615 3.979025 3.478446 1.419792 5.293278 2.463691 1.372132 2.467374 2.449780 0.000000 1.799929 7.189144 7.926433 1.195429 4.449376 2.501529 1.485861 3.847059 2.689818 2.457133 6.027450 4.640416 6.567910 4.742089 0.000000 7.091029 3.613844 2.472243 6.670934 2.433169 4.576802 4.602708 2.478659 6.071883 3.835412 2.453930 1.429985 1.371724 2.890324 6.027957 0.000000 9.354403 1.461241 1.471168 8.856893 5.932632 6.953568 6.905961 4.599364 8.260381 5.979380 2.279257 4.600589 2.281667 3.626459 8.286073 3.627726 0.000000 3.603269 5.292528 5.667030 4.475510 3.489738 1.112410 2.153942 2.805620 2.181279 2.757456 4.207444 3.223585 4.498650 3.432237 3.364287 4.120196 6.101898 0.000000 3.306346 6.443437 6.354890 4.192805 2.667431 1.114426 2.144241 3.258865 2.184443 2.962067 5.169095 3.168187 5.111025 4.396413 3.122341 4.265868 7.098400 1.764071 0.000000 2.420630 7.268744 7.946808 4.443825 5.496979 2.194634 3.111753 4.880475 1.105672 4.253724 6.338431 5.482857 6.816614 5.399612 3.331074 6.478826 8.217123 2.364775 3.028874 0.000000 2.422636 8.100955 8.312156 4.662685 5.016520 2.196847 3.368078 5.240786 1.104407 4.621181 6.988842 5.444665 7.143358 6.121030 3.539293 6.479900 8.871355 2.808589 2.357745 1.780789 0.000000 4.409148 5.280921 6.122113 2.693040 3.628425 3.520360 2.124356 2.173437 4.595381 1.099035 4.147262 3.240319 4.800913 2.873657 2.678640 4.486871 6.388778 3.816105 3.959179 5.066369 5.491168 0.000000 5.908435 2.816370 4.458794 5.045717 4.645471 4.272454 3.607839 2.189110 5.388981 2.673385 2.157429 3.455624 3.447213 1.088435 4.648658 3.978755 4.180641 3.764676 4.909254 5.356051 6.334296 2.848014 0.000000 7.745862 4.464326 2.797877 7.432388 2.677219 5.213926 5.378747 3.466988 6.671121 4.721569 3.446613 2.202977 2.153597 3.975586 6.773774 1.085282 4.176852 4.819795 4.700458 7.147649 6.928022 5.379746 5.064019 0.000000 9.691225 2.083170 2.084597 9.452234 6.545539 7.254017 7.391522 5.252194 8.456975 6.606023 2.983123 5.251694 2.981099 4.267242 8.787452 4.263102 1.097929 6.300163 7.425368 8.303301 9.016580 7.117777 4.749625 4.735658 0.000000 10.171285 2.083198 2.084591 9.446751 6.567253 7.836695 7.646870 5.252606 9.182408 6.604659 2.982565 5.251212 2.980901 4.265166 8.982253 4.259620 1.097946 7.046574 7.968866 9.174479 9.825799 6.868454 4.746892 4.734373 1.871899 0.000000 6.321996 6.046831 5.009277 5.937436 1.011175 4.238263 4.252556 3.323041 5.602325 3.884303 4.726847 2.069037 3.938944 4.523312 5.368139 2.586925 6.207413 4.392069 3.455535 6.391163 5.754745 4.496212 5.474903 2.421396 6.835967 6.768112 0.000000 4.870389 6.127653 5.733838 4.268809 1.012588 3.170668 2.816116 2.646088 4.482248 2.577978 4.734426 2.073381 4.437366 4.052659 3.763268 3.311490 6.663602 3.631162 2.589795 5.344767 4.810336 3.138179 4.775884 3.642191 7.321904 7.259995 1.677924 0.000000 1.0786383 0.1924884 0.1867221 -10.02147 -10.00027 -9.97511 -9.96536 -9.95924 -9.93435 -9.92848 -9.92071 -9.91700 -9.91672 -9.91506 -9.91487 -7.69332 -5.71537 -5.71035 -5.70413 -1.04978 -0.99576 -0.96282 -0.85612 -0.79684 -0.78624 -0.73860 -0.69469 -0.69013 -0.66026 -0.63297 -0.59834 -0.57610 -0.56860 -0.53289 -0.50037 -0.49245 -0.47741 -0.47237 -0.44984 -0.44515 -0.43724 -0.42488 -0.41397 -0.40540 -0.39513 -0.38295 -0.37602 -0.37011 -0.36769 -0.35826 -0.34292 -0.33488 -0.32776 -0.32482 -0.32082 -0.31271 -0.29233 -0.25106 -0.23994 -0.21953 -0.21548 -0.21167 -0.16748 -0.08921 -0.03944 -0.01690 0.01000 0.02289 0.03282 0.05193 0.05426 0.06081 0.07839 0.08462 0.09231 0.09891 0.10996 0.12286 0.13126 0.13232 0.14638 0.14982 0.16824 0.17367 0.18085 0.18783 0.19526 0.21473 0.21864 0.22435 0.22973 0.23381 0.24086 0.24633 0.25650 0.26193 0.27410 0.27983 0.28525 0.29037 0.29882 0.30272 0.31218 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20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74105 1.22733 0.97779 1.00768 1.08311 0.82480 1.79832 1.80780 1.79071 0.21058 0.20948 0.21152 0.70268 0.81795 0.60721 0.56802 0.87367 0.29127 1.13234 0.85931 0.94959 0.89953 0.97514 1.14743 1.31107 0.16725 0.36626 0.44409 1.13234 0.85931 0.95037 0.89750 1.06079 1.06195 1.31128 0.26628 0.25725 0.45610 1.13243 0.85922 0.97611 0.82579 1.27871 1.02446 1.10966 0.37060 0.34130 0.18707 1.15916 0.83117 0.82347 0.79760 0.99735 0.94953 1.17823 0.22247 0.17789 0.51724 1.17419 0.81419 0.71892 0.64694 0.89250 0.94019 0.86750 0.08926 0.21548 0.09257 1.17439 0.81393 0.75827 0.33532 0.90419 0.79018 0.90601 -0.11622 0.20742 -0.17260 1.17420 0.81397 0.74148 0.40950 0.89906 0.89651 0.85423 -0.08898 -0.16636 0.18961 1.17425 0.81421 0.71558 0.79436 0.83628 0.95497 0.88924 0.09624 0.32042 0.14091 1.17435 0.81392 0.74679 0.60262 0.91791 0.75794 0.94570 0.07327 0.23863 0.18130 1.17430 0.81395 0.76819 0.29598 0.88804 0.81329 0.89006 -0.03698 0.04473 0.19150 1.17439 0.81394 0.75919 0.38501 0.88426 0.86952 0.81369 -0.05000 -0.06957 0.15880 1.17435 0.81391 0.77473 0.29491 0.76788 0.96764 0.84443 -0.01135 -0.02628 0.18774 1.17428 0.81405 0.74326 0.55182 0.89752 0.94003 0.81759 0.11150 0.20092 0.23784 1.17452 0.81374 0.77905 0.58883 0.91283 0.73817 0.88291 0.18141 0.20768 0.08845 1.17420 0.81414 0.73735 0.53569 0.89608 0.92836 0.85260 0.14240 0.19274 0.25472 1.17458 0.81395 0.77924 0.60892 0.82981 0.68083 1.00106 0.06503 0.05964 0.20560 0.50553 0.24704 0.50371 0.22882 0.51037 0.20634 0.50963 0.21728 0.50956 0.21243 0.51256 0.21542 0.51360 0.23144 0.51707 0.24432 0.51697 0.24392 0.50438 0.20252 0.50064 0.19248 4.0273 -2.0629 -2.4326 5.1373 -119.7247 -97.2535 -105.7219 6.0032 10.0164 -3.6456 -12.1580 10.3132 1.8448 6.0032 10.0164 -3.6456 293.5175 -45.5313 8.3899 36.7731 13.2514 -37.3802 41.7784 3.1193 13.7271 -1.0794 -6422.1886 -680.7874 -619.6152 199.8939 48.1250 -108.2281 -33.6979 -21.8663 -25.6151 -1157.0090 -1148.4956 -234.6611 -47.5226 -51.4623 3.1709 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 0 238.19829999999985 AuxInfo=1/0/N:6,9,10,14,16,17,7,8,12,11,13,15,5,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28SOOO1NCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;;s1s6;s7s8;s2;s5s8;s3s11;s8s11;s1s4s7;s12s13;s2s3;s6;s6;s9;s9;s10;s14;s16;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.773062 0.000000 9.299769 2.405567 0.000000 2.768988 7.649888 8.570511 0.000000 5.481504 5.608348 4.929966 5.221755 0.000000 2.766156 6.717671 6.791681 3.717579 3.066456 0.000000 2.765533 6.190449 6.661547 2.462630 3.176616 1.515409 0.000000 5.317914 3.798185 4.209849 4.379252 2.469679 3.245600 2.570883 0.000000 1.894307 7.864540 8.115834 3.910701 4.597639 1.548444 2.476456 4.595310 0.000000 4.060914 5.005275 5.670009 2.921312 2.975843 2.605457 1.379985 1.466721 3.746859 0.000000 7.564788 1.423481 2.322377 6.536594 4.204130 5.406911 4.907516 2.431295 6.650124 3.747718 0.000000 5.884860 4.221393 3.765433 5.327734 1.394641 3.412573 3.253110 1.444222 4.923589 2.565774 2.813784 0.000000 7.934990 2.329706 1.409952 7.185999 3.681775 5.470450 5.267588 2.813206 6.833799 4.278377 1.414810 2.416517 0.000000 6.350514 2.530130 3.631466 5.174020 3.763911 4.459443 3.713196 1.437927 5.644495 2.478280 1.385956 2.486022 2.440135 0.000000 1.882943 7.361445 8.058052 1.250711 4.484732 2.516579 1.491572 3.879782 2.689253 2.460829 6.159801 4.676541 6.662101 4.857239 0.000000 7.235018 3.651602 2.506641 6.712517 2.430596 4.645656 4.631229 2.498696 6.105761 3.864696 2.457157 1.433546 1.390222 2.876331 6.075669 0.000000 9.791607 1.482003 1.493710 8.845195 5.986165 7.489793 7.169098 4.687820 8.711499 6.054173 2.313564 4.677503 2.314200 3.675759 8.459245 3.676413 0.000000 3.742208 6.046186 5.984734 4.570630 2.903466 1.103888 2.177222 2.955878 2.200717 2.804195 4.779635 2.970389 4.742875 4.034828 3.425110 3.983272 6.707777 0.000000 3.161757 7.290097 7.062560 4.166859 2.715745 1.109044 2.177033 3.707470 2.173552 3.188701 5.913579 3.501893 5.758777 5.063988 3.037614 4.716410 7.931235 1.775304 0.000000 2.462258 7.635791 8.080353 4.281146 5.191978 2.207127 2.920761 4.752207 1.101584 3.986451 6.547634 5.250197 6.861681 5.570211 3.150693 6.325170 8.532111 2.460377 3.079785 0.000000 2.470086 8.680146 8.702833 4.825949 5.012736 2.217958 3.419264 5.427395 1.100026 4.698305 7.445261 5.524531 7.469062 6.539545 3.620653 6.627477 9.412632 2.729239 2.403165 1.803195 0.000000 4.370378 5.168545 6.189196 2.525103 3.907501 3.532944 2.095548 2.186239 4.453415 1.101454 4.077524 3.438174 4.850956 2.717095 2.560912 4.638616 6.368194 3.838599 4.126488 4.620765 5.469856 0.000000 6.334220 2.845045 4.487875 4.917795 4.654205 4.857378 3.902718 2.197163 5.843909 2.674316 2.165874 3.477997 3.437804 1.093575 4.784387 3.969902 4.222962 4.558762 5.594025 5.653166 6.832090 2.522915 0.000000 7.849638 4.496522 2.813005 7.517084 2.680354 5.181048 5.374869 3.495349 6.638318 4.765730 3.449605 2.206893 2.168885 3.969424 6.821646 1.093633 4.211671 4.508143 5.055611 6.940931 7.010898 5.592766 5.062958 0.000000 10.230871 2.120966 2.121564 9.484163 6.669536 7.916067 7.723718 5.368863 9.030154 6.701542 3.048195 5.367960 3.043242 4.349542 9.024809 4.347990 1.103562 7.043558 8.417912 8.744001 9.691461 7.064002 4.820824 4.812984 0.000000 10.601345 2.120976 2.120974 9.446771 6.610808 8.344550 7.918215 5.374912 9.619931 6.722369 3.041444 5.348540 3.037347 4.342961 9.164799 4.328179 1.103660 7.625473 8.734373 9.488690 10.342495 6.930746 4.820294 4.776652 1.840053 0.000000 6.249671 6.129080 5.059070 6.139992 1.016421 3.825506 4.130416 3.386842 5.296708 3.990590 4.783091 2.097448 3.990292 4.570053 5.392364 2.616944 6.283463 3.605975 3.276004 5.941048 5.546388 4.901028 5.529667 2.432584 6.954976 6.854704 0.000000 4.738225 6.206184 5.805548 4.417878 1.016851 2.669180 2.600647 2.669500 4.139546 2.644085 4.785934 2.093997 4.491798 4.078627 3.719285 3.347830 6.751479 2.886556 2.210239 4.863758 4.590797 3.500613 4.801920 3.684628 7.461384 7.358261 1.743922 0.000000 1.1192333 0.1838521 0.1727754 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= 192 192 192 192 193 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42005 LenC2= 7258 LenP2D= 23857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.41D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1140.98649842291 -1140.82901254710 0.157485875817 -1141.19460243543 -0.365589888336 -1141.27019413784 -0.075591702411 -1141.29215616984 -0.021962031992 -1141.29796267338 -0.005806503549 -1141.29907757149 -0.001114898110 -1141.29911563052 -0.000038059025 -1141.29912858542 -0.000012954904 -1141.29930017182 -0.000171586400 -1141.29929928328 0.000000888545 -1141.29930067859 -0.000001395316 -1141.29930069033 -0.000000011736 -1141.29930075838 -0.000000068052 -1141.29930076042 -0.000000002038 -1141.29930076064 -0.000000000221 -1141.29930076068 -0.000000000035 -1141.29930076069 -0.000000000017 -1141.29930076 18 1.137736409142e+03 -5.190666267250e+03 1.657176871924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.58445978e+00 -8.11593408e-01 -9.57071873e-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 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.039960595 0.003016102 -0.009163609 0.002933508 0.015998413 0.002130018 0.015610588 -0.009077517 -0.005777639 -0.022000497 0.008976655 0.087396962 0.001904260 0.003110769 0.005646819 0.022174811 -0.008511906 -0.006852489 -0.012581580 -0.002829108 -0.009276762 -0.003379821 0.003485738 0.000115155 0.003858121 0.003310683 -0.021467872 0.014768500 -0.000026551 0.018771191 0.004308497 -0.015947815 -0.004178659 -0.001056273 -0.011693206 -0.008818096 -0.011260626 0.017353410 0.006986425 -0.001436643 0.000427738 0.004460658 0.028933741 -0.008327468 -0.063151236 -0.008685514 -0.003560424 0.001448008 0.005733467 0.002191149 -0.001268344 -0.002832153 -0.002440489 0.001889117 -0.001258557 0.003082657 0.001238412 -0.000142103 -0.001081270 0.002509547 0.000421806 0.000925735 0.002349704 -0.006704248 0.003066874 -0.000150524 -0.000993265 0.002386556 0.000859176 0.001725499 -0.004821682 -0.001522818 0.007421211 0.002809962 -0.000503095 0.006878945 0.003221106 -0.002034209 0.005410012 -0.008371253 -0.003998968 -0.009791090 0.003325142 0.002363128 0.087396962 0.015050373 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1141.32002838746 -1141.32015391387 -0.000125526411 -1141.32014731580 0.000006598068 -1141.32015593139 -0.000008615589 -1141.32024124526 -0.000085313873 -1141.32024052040 0.000000724860 -1141.32024155050 -0.000001030098 -1141.32024167777 -0.000000127265 -1141.32024170683 -0.000000029066 -1141.32024170732 -0.000000000484 -1141.32024170746 -0.000000000137 -1141.32024170746 -0.000000000001 -1141.32024171 12 1.136774743638e+03 -5.148363221468e+03 1.636586663493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 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 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 -88.088162 -18.823630 -18.815780 -18.759020 -14.024907 -10.026170 -9.999742 -9.984523 -9.974880 -9.972228 -9.937529 -9.930927 -9.929956 -9.927734 -9.923942 -9.923875 -9.923316 -7.689317 -5.711430 -5.707579 -5.699951 -1.037109 -0.957045 -0.954043 -0.862465 -0.789483 -0.779415 -0.730925 -0.692068 -0.688388 -0.651493 -0.632887 -0.599647 -0.580641 -0.567856 -0.529994 -0.509362 -0.498440 -0.473334 -0.469267 -0.454695 -0.447045 -0.431169 -0.420723 -0.412237 -0.408946 -0.391887 -0.382342 -0.373910 -0.363953 -0.355390 -0.348289 -0.344817 -0.332460 -0.327173 -0.325907 -0.324766 -0.319323 -0.292433 -0.266790 -0.234225 -0.219724 -0.211709 -0.208894 -0.173724 -0.097664 -0.044629 -0.021600 -0.008211 0.012940 0.018014 0.039211 0.041046 0.046597 0.061487 0.080735 0.094008 0.097384 0.100758 0.117230 0.122712 0.139739 0.145577 0.152854 0.158725 0.170063 0.170718 0.179731 0.185569 0.201437 0.210705 0.213465 0.225217 0.233989 0.236566 0.238589 0.248227 0.260326 0.271428 0.276985 0.280058 0.289134 0.295265 0.308408 0.312089 0.320912 0.327732 0.342132 0.349638 0.353110 0.362510 0.366082 0.373216 0.379010 0.393000 0.405920 0.409628 0.413932 0.415836 0.429257 0.442276 0.462788 0.467384 0.479672 0.481272 0.493622 0.515430 0.528345 0.537929 0.553156 0.572564 0.576457 0.586662 0.608320 0.620611 0.627153 0.633747 0.658608 0.663437 0.679750 0.704257 0.743661 0.753021 0.754985 0.776565 0.788415 0.798006 0.806807 0.812602 0.828220 0.843365 0.880787 0.902324 0.918954 0.937072 0.952142 0.960171 0.973009 0.996307 1.010775 1.037405 1.053017 1.063144 1.070192 1.083690 1.114743 1.129059 1.152386 1.163841 1.186630 1.230618 1.294844 1.321820 1.351638 1.379725 1.444508 1.671495 1.743625 1.755374 5.122490 5.139297 5.215251 7.408800 22.264323 22.428569 22.451594 22.514146 22.549840 22.557669 22.577915 22.641471 22.655518 22.692139 22.738711 22.767066 31.487226 41.521345 41.536367 41.544373 191.656372 121.096021 29.116306 29.116471 29.116831 22.046470 15.959686 15.955591 15.953867 15.957304 15.953497 15.957188 15.954791 15.954872 15.954204 15.953947 15.954250 15.956632 18.392480 17.454744 17.459759 17.471209 2.311255 2.664504 2.813859 1.820607 1.656101 1.561502 1.659178 1.753952 1.773664 1.889785 1.756607 1.747880 1.544167 1.627938 1.791736 1.378513 1.749698 1.656424 1.204917 1.480306 1.296866 1.334489 1.537337 1.637787 1.427140 1.580733 1.599759 1.135540 1.391363 1.932591 1.681683 1.442409 1.541559 1.701897 2.130229 2.128244 1.635382 1.862188 1.420752 1.715215 1.884704 1.976210 2.000690 1.813894 1.770053 1.586595 1.901867 1.969632 1.990807 2.097894 2.311271 2.008582 1.758148 2.100206 1.297242 1.389256 1.321600 1.653920 1.330770 1.469130 1.525316 1.324444 1.343356 1.342447 1.531736 1.665887 1.832952 1.511162 1.419102 1.838570 1.499937 1.111689 1.528594 1.692361 1.675108 1.449754 1.738526 1.806921 1.624996 1.582098 1.318051 1.527602 1.247518 1.726305 1.425179 1.546222 1.616019 2.187232 1.948337 2.486813 1.871402 1.669965 1.936297 1.913715 2.105134 1.915139 2.044815 2.336171 2.114427 2.331237 1.781653 1.786622 2.448905 2.072814 1.876198 2.378070 1.953400 2.255407 2.476622 3.014547 2.631576 2.380537 2.498970 2.655335 2.822176 2.184199 2.257562 2.387639 2.269272 2.238506 2.660684 2.382836 2.659636 2.563027 2.456346 2.419060 2.637016 2.562791 2.851114 2.656430 2.676670 2.995022 3.051064 3.036269 2.841611 2.816184 2.867976 3.116177 3.050568 2.833461 3.073971 2.672415 2.824579 2.916390 2.749593 2.910015 2.828534 2.749859 2.704037 2.805929 2.777631 2.731659 2.950215 2.838136 3.543618 5.155857 5.362418 5.496250 13.843743 13.888050 13.870672 29.743698 57.410343 57.409599 57.392637 57.408497 57.406718 57.402828 57.398344 57.385601 57.399776 57.397828 57.396611 57.382574 80.071509 105.844342 105.839827 105.842933 495.201524 1.136774743638D+03 PT2481.300S 2018-03-20T10:02:53.000+01:00 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 S O O O N C C C C C C C C C C C C H H H H H H H H H H H 0.249013 -0.252025 -0.253158 -0.105344 -0.654119 -0.451734 0.399098 0.276766 -0.736464 -0.452429 0.156933 0.260777 0.212039 -0.488801 -0.367583 -0.528281 -0.218669 0.247431 0.267468 0.283295 0.273083 0.278008 0.272021 0.254959 0.238610 0.239116 0.293104 0.306883 0.00000 -10.02617 -9.99974 -9.98452 -9.97488 -9.97223 -9.93753 -9.93093 -9.92996 -9.92773 -9.92394 -9.92388 -9.92332 -7.68932 -5.71143 -5.70758 -5.69995 -1.03711 -0.95705 -0.95404 -0.86247 -0.78948 -0.77942 -0.73093 -0.69207 -0.68839 -0.65149 -0.63289 -0.59965 -0.58064 -0.56786 -0.52999 -0.50936 -0.49844 -0.47333 -0.46927 -0.45469 -0.44704 -0.43117 -0.42072 -0.41224 -0.40895 -0.39189 -0.38234 -0.37391 -0.36395 -0.35539 -0.34829 -0.34482 -0.33246 -0.32717 -0.32591 -0.32477 -0.31932 -0.29243 -0.26679 -0.23423 -0.21972 -0.21171 -0.20889 -0.17372 -0.09766 -0.04463 -0.02160 -0.00821 0.01294 0.01801 0.03921 0.04105 0.04660 0.06149 0.08074 0.09401 0.09738 0.10076 0.11723 0.12271 0.13974 0.14558 0.15285 0.15872 0.17006 0.17072 0.17973 0.18557 0.20144 0.21070 0.21347 0.22522 0.23399 0.23657 0.23859 0.24823 0.26033 0.27143 0.27699 0.28006 0.28913 0.29526 0.30841 0.31209 0.32091 0.32773 0.34213 0.34964 0.35311 0.36251 0.36608 0.37322 0.37901 0.39300 0.40592 0.40963 0.41393 0.41584 0.42926 0.44228 0.46279 0.46738 0.47967 0.48127 0.49362 0.51543 0.52835 0.53793 0.55316 0.57256 0.57646 0.58666 0.60832 0.62061 0.62715 0.63375 0.65861 0.66344 0.67975 0.70426 0.74366 0.75302 0.75498 0.77656 0.78841 0.79801 0.80681 0.81260 0.82822 0.84337 0.88079 0.90232 0.91895 0.93707 0.95214 0.96017 0.97301 0.99631 1.01077 1.03740 1.05302 1.06314 1.07019 1.08369 1.11474 1.12906 1.15239 1.16384 1.18663 1.23062 1.29484 1.32182 1.35164 1.37972 1.44451 1.67150 1.74363 1.75537 5.12249 5.13930 5.21525 7.40880 22.26432 22.42857 22.45159 22.51415 22.54984 22.55767 22.57791 22.64147 22.65552 22.69214 22.73871 22.76707 31.48723 41.52134 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74109 1.22727 0.97862 1.00746 1.08423 0.85581 1.79604 1.80817 1.79016 0.21144 0.20972 0.21209 0.66607 0.81868 0.59333 0.57060 0.88832 0.35173 1.13241 0.85926 0.95304 0.91109 0.95426 1.15045 1.30181 0.17548 0.37886 0.44823 1.13241 0.85925 0.95446 0.90895 1.03104 1.08089 1.29340 0.26009 0.29117 0.45403 1.13254 0.85913 0.97907 0.85787 1.27849 1.02775 1.06114 0.40494 0.34682 0.21869 1.15903 0.83137 0.81127 0.77431 1.00955 0.96426 1.18002 0.25433 0.20434 0.49574 1.17425 0.81418 0.72243 0.64032 0.89692 0.91412 0.86828 0.12009 0.16437 0.11890 1.17439 0.81399 0.75015 0.38009 0.89318 0.82001 0.87104 -0.12725 0.15686 -0.07867 1.17426 0.81399 0.74276 0.43350 0.89762 0.88209 0.84653 -0.09929 -0.16348 0.17048 1.17435 0.81419 0.71646 0.80321 0.82054 0.94639 0.86755 0.11861 0.30980 0.15235 1.17440 0.81391 0.74956 0.61935 0.90988 0.80018 0.88726 0.04755 0.23621 0.17634 1.17432 0.81395 0.76412 0.32639 0.87325 0.81853 0.88748 -0.03565 0.05194 0.18314 1.17442 0.81398 0.76220 0.37110 0.88685 0.86476 0.80069 -0.08177 -0.10190 0.14738 1.17440 0.81391 0.77449 0.31861 0.76243 0.95459 0.84138 -0.02042 -0.02228 0.17417 1.17431 0.81406 0.74429 0.57082 0.89302 0.92552 0.81668 0.11998 0.18856 0.23389 1.17468 0.81380 0.77551 0.62739 0.87828 0.72917 0.84682 0.16804 0.20493 0.08612 1.17422 0.81417 0.73561 0.55246 0.88683 0.91695 0.86258 0.14433 0.20725 0.25566 1.17463 0.81398 0.77797 0.61974 0.82597 0.69798 0.96683 0.06458 0.07211 0.18818 0.50929 0.23761 0.50980 0.26529 0.51052 0.20747 0.51074 0.22273 0.50863 0.22733 0.51030 0.22686 0.50998 0.24338 0.51431 0.24641 0.51426 0.24612 0.49540 0.19396 0.49155 0.17748 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 S O O O N C C C C C C C C C C C C H H H H H H H H H H H 0.189169 -0.264894 -0.265683 -0.166458 -0.684218 -0.433855 0.346209 0.301551 -0.723455 -0.414650 0.142527 0.362295 0.228717 -0.481129 -0.304728 -0.550045 -0.201953 0.253097 0.224910 0.282007 0.266529 0.264042 0.262849 0.246646 0.239285 0.239625 0.310646 0.330962 0.00000 1.83006575e+00 -1.20685305e+00 -1.26431319e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6516 -3.0675 -3.2136 6.4322 -118.8823 -97.1637 -108.2897 9.0613 11.3877 -0.9673 -10.7704 10.9482 -0.1778 9.0613 11.3877 -0.9673 313.0054 -51.3021 2.0675 37.6399 3.5441 -36.6588 41.3942 -3.0261 0.0783 0.8545 -6752.7903 -670.1376 -611.5832 199.4002 45.8014 -145.2710 -86.7789 -47.0515 -110.0857 -1247.3441 -1226.3064 -231.0985 -90.3221 -62.7353 -7.2928 0 -1141.3202417 9.423E-9 7.909E-5 -8.0075449,8.1397442,-0.1321993,6.7368477,8.4665009,-0.7191954 C01 [X(C12H11N1O3S1)] 1.8300657 -1.2068531 -1.2643132 @ -0.000122410 0.000050998 0.000135925 0.000096778 0.000102878 -0.000038768 0.000192397 0.000019287 -0.000060878 -0.000073938 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AuxInfo=1/0/N:6,9,10,14,16,17,7,8,12,11,13,15,5,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28SOOO1NCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;;s1s6;s7s8;s2;s5s8;s3s11;s8s11;s1s4s7;s12s13;s2s3;s6;s6;s9;s9;s10;s14;s16;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000277708 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H11NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.19829999999985 0 1 AuxInfo=1/0/N:6,9,10,14,16,17,7,8,12,11,13,15,5,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28SOOO1NCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;;s1s6;s7s8;s2;s5s8;s3s11;s8s11;s1s4s7;s12s13;s2s3;s6;s6;s9;s9;s10;s14;s16;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21892.inp" -scrdir="/scratch/" chk=000277708-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 000277708 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000215 0.000082 0.063625 0.021404 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.749226e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1233.6816173327 200 464 200 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.19829999999985 AuxInfo=1/0/N:6,9,10,14,16,17,7,8,12,11,13,15,5,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28SOOO1NCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;;s1s6;s7s8;s2;s5s8;s3s11;s8s11;s1s4s7;s12s13;s2s3;s6;s6;s9;s9;s10;s14;s16;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.773062 0.000000 9.299768 2.405567 0.000000 2.768988 7.649888 8.570510 0.000000 5.481504 5.608347 4.929965 5.221755 0.000000 2.766156 6.717671 6.791680 3.717579 3.066456 0.000000 2.765533 6.190449 6.661547 2.462630 3.176616 1.515409 0.000000 5.317914 3.798185 4.209849 4.379252 2.469678 3.245600 2.570883 0.000000 1.894307 7.864540 8.115834 3.910701 4.597639 1.548444 2.476456 4.595310 0.000000 4.060914 5.005275 5.670008 2.921312 2.975843 2.605456 1.379985 1.466721 3.746859 0.000000 7.564787 1.423481 2.322376 6.536594 4.204130 5.406911 4.907516 2.431294 6.650124 3.747718 0.000000 5.884860 4.221393 3.765433 5.327734 1.394641 3.412573 3.253111 1.444221 4.923590 2.565774 2.813783 0.000000 7.934990 2.329706 1.409952 7.185998 3.681774 5.470449 5.267587 2.813205 6.833799 4.278377 1.414809 2.416517 0.000000 6.350513 2.530130 3.631466 5.174019 3.763911 4.459442 3.713196 1.437927 5.644495 2.478280 1.385957 2.486021 2.440135 0.000000 1.882943 7.361445 8.058052 1.250711 4.484731 2.516579 1.491572 3.879782 2.689253 2.460829 6.159801 4.676541 6.662101 4.857238 0.000000 7.235018 3.651602 2.506641 6.712516 2.430596 4.645656 4.631229 2.498696 6.105761 3.864695 2.457156 1.433546 1.390221 2.876331 6.075668 0.000000 9.791607 1.482003 1.493710 8.845195 5.986165 7.489793 7.169098 4.687820 8.711500 6.054174 2.313565 4.677503 2.314200 3.675759 8.459245 3.676413 0.000000 3.742208 6.046185 5.984733 4.570630 2.903466 1.103887 2.177222 2.955877 2.200717 2.804194 4.779634 2.970389 4.742875 4.034827 3.425110 3.983272 6.707777 0.000000 3.161757 7.290098 7.062560 4.166859 2.715745 1.109045 2.177033 3.707471 2.173552 3.188701 5.913579 3.501893 5.758777 5.063988 3.037614 4.716410 7.931236 1.775305 0.000000 2.462257 7.635791 8.080353 4.281146 5.191978 2.207127 2.920761 4.752206 1.101584 3.986450 6.547634 5.250197 6.861681 5.570210 3.150693 6.325170 8.532111 2.460377 3.079786 0.000000 2.470086 8.680146 8.702833 4.825949 5.012735 2.217958 3.419264 5.427395 1.100025 4.698305 7.445260 5.524531 7.469062 6.539544 3.620653 6.627476 9.412632 2.729239 2.403165 1.803195 0.000000 4.370378 5.168545 6.189195 2.525103 3.907501 3.532944 2.095548 2.186239 4.453415 1.101454 4.077524 3.438174 4.850955 2.717095 2.560911 4.638616 6.368194 3.838598 4.126488 4.620765 5.469856 0.000000 6.334220 2.845045 4.487875 4.917795 4.654204 4.857378 3.902718 2.197163 5.843910 2.674316 2.165874 3.477997 3.437803 1.093575 4.784387 3.969902 4.222962 4.558761 5.594026 5.653166 6.832090 2.522915 0.000000 7.849637 4.496521 2.813005 7.517084 2.680354 5.181048 5.374869 3.495348 6.638318 4.765729 3.449604 2.206892 2.168885 3.969424 6.821645 1.093633 4.211670 4.508143 5.055611 6.940930 7.010897 5.592766 5.062958 0.000000 10.230871 2.120966 2.121564 9.484163 6.669535 7.916066 7.723718 5.368862 9.030155 6.701542 3.048195 5.367960 3.043242 4.349543 9.024809 4.347989 1.103561 7.043557 8.417912 8.744001 9.691461 7.064002 4.820823 4.812984 0.000000 10.601345 2.120975 2.120974 9.446771 6.610808 8.344550 7.918215 5.374912 9.619932 6.722369 3.041445 5.348540 3.037347 4.342962 9.164799 4.328179 1.103659 7.625472 8.734373 9.488690 10.342495 6.930746 4.820294 4.776652 1.840052 0.000000 6.249671 6.129080 5.059070 6.139992 1.016421 3.825506 4.130416 3.386842 5.296708 3.990589 4.783091 2.097449 3.990292 4.570053 5.392364 2.616944 6.283463 3.605974 3.276003 5.941048 5.546388 4.901028 5.529668 2.432584 6.954976 6.854705 0.000000 4.738225 6.206185 5.805548 4.417878 1.016851 2.669180 2.600648 2.669500 4.139547 2.644085 4.785934 2.093997 4.491798 4.078627 3.719285 3.347830 6.751479 2.886556 2.210239 4.863758 4.590797 3.500613 4.801920 3.684628 7.461384 7.358262 1.743923 0.000000 C12H11NO3S 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 0 238.19829999999985 AuxInfo=1/0/N:6,9,10,14,16,17,7,8,12,11,13,15,5,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28SOOO1NCC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;;s1s6;s7s8;s2;s5s8;s3s11;s8s11;s1s4s7;s12s13;s2s3;s6;s6;s9;s9;s10;s14;s16;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1192335 0.1838521 0.1727754 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= 8256 NPrTT= 42005 LenC2= 7258 LenP2D= 23857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.41D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 192 192 192 192 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1141.02603143113 -1140.74349972640 0.282531704726 -1141.17890449430 -0.435404767895 -1141.28311282171 -0.104208327416 -1141.30981946640 -0.026706644691 -1141.31873868398 -0.008919217580 -1141.32016274717 -0.001424063192 -1141.32022404002 -0.000061292846 -1141.32024471804 -0.000020678021 -1141.32021974798 0.000024970060 -1141.32021584160 0.000003906383 -1141.32022038760 -0.000004546001 -1141.32022037668 0.000000010917 -1141.32022046285 -0.000000086165 -1141.32022046697 -0.000000004127 -1141.32022046724 -0.000000000262 -1141.32022046727 -0.000000000029 -1141.32022046726 0.000000000005 -1141.32022047 18 1.136774796616e+03 -5.148363559026e+03 1.636586924610e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083716. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.01D-14 1.15D-09 XBig12= 1.26D+03 2.66D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.01D-14 1.15D-09 XBig12= 2.30D+02 2.23D+00. 84 vectors produced by pass 2 Test12= 1.01D-14 1.15D-09 XBig12= 1.60D+00 1.42D-01. 84 vectors produced by pass 3 Test12= 1.01D-14 1.15D-09 XBig12= 2.88D-03 7.82D-03. 72 vectors produced by pass 4 Test12= 1.01D-14 1.15D-09 XBig12= 6.08D-07 7.31D-05. 11 vectors produced by pass 5 Test12= 1.01D-14 1.15D-09 XBig12= 6.37D-11 9.00D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.15D-09 XBig12= 8.40D-15 9.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 422 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.243 1.586 147.959 2.157 5.568 105.091 639.690 19.353 337.702 15.126 25.750 196.079 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1645.400S 2018-03-20T10:09:53.000+01:00 -88.08816 -18.82363 -18.81578 -18.75902 -14.02490 -10.02617 -9.99974 -9.98452 -9.97488 -9.97223 -9.93753 -9.93092 -9.92995 -9.92772 -9.92394 -9.92388 -9.92332 -7.68931 -5.71143 -5.70757 -5.69995 -1.03711 -0.95704 -0.95404 -0.86246 -0.78949 -0.77942 -0.73092 -0.69207 -0.68839 -0.65149 -0.63289 -0.59964 -0.58064 -0.56785 -0.52999 -0.50936 -0.49844 -0.47333 -0.46927 -0.45469 -0.44704 -0.43117 -0.42072 -0.41224 -0.40894 -0.39189 -0.38234 -0.37391 -0.36395 -0.35539 -0.34828 -0.34481 -0.33246 -0.32717 -0.32591 -0.32477 -0.31932 -0.29243 -0.26679 -0.23422 -0.21972 -0.21171 -0.20889 -0.17372 -0.09766 -0.04462 -0.02160 -0.00821 0.01294 0.01801 0.03921 0.04105 0.04660 0.06147 0.08074 0.09402 0.09738 0.10076 0.11724 0.12272 0.13974 0.14558 0.15286 0.15873 0.17006 0.17072 0.17971 0.18558 0.20144 0.21070 0.21346 0.22522 0.23400 0.23657 0.23857 0.24824 0.26031 0.27143 0.27697 0.28003 0.28913 0.29525 0.30841 0.31211 0.32093 0.32774 0.34215 0.34966 0.35311 0.36253 0.36612 0.37322 0.37902 0.39301 0.40588 0.40963 0.41391 0.41581 0.42927 0.44225 0.46280 0.46741 0.47970 0.48128 0.49362 0.51546 0.52838 0.53792 0.55316 0.57257 0.57646 0.58668 0.60834 0.62064 0.62716 0.63377 0.65861 0.66344 0.67974 0.70428 0.74368 0.75304 0.75500 0.77658 0.78844 0.79800 0.80679 0.81259 0.82822 0.84339 0.88084 0.90233 0.91895 0.93708 0.95214 0.96018 0.97301 0.99631 1.01078 1.03740 1.05300 1.06313 1.07019 1.08371 1.11473 1.12906 1.15241 1.16384 1.18662 1.23063 1.29479 1.32184 1.35164 1.37973 1.44453 1.67150 1.74363 1.75536 5.12254 5.13932 5.21530 7.40882 22.26432 22.42857 22.45160 22.51415 22.54984 22.55767 22.57792 22.64147 22.65552 22.69214 22.73871 22.76707 31.48723 41.52135 41.53637 41.54437 191.65638 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 S O O O N C C C C C C C C C C C C H H H H H H H H H H H 0.189200 -0.264907 -0.265723 -0.166486 -0.684176 -0.433904 0.346154 0.301505 -0.723455 -0.414607 0.142384 0.362228 0.228920 -0.481051 -0.304679 -0.549995 -0.201914 0.253099 0.224923 0.282009 0.266530 0.264033 0.262819 0.246641 0.239272 0.239615 0.310639 0.330925 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 S O O O N C C C C C C C C C C C C 0.189200 -0.264907 -0.265723 -0.166486 -0.042612 0.044119 0.346154 0.301505 -0.174916 -0.150574 0.142384 0.362228 0.228920 -0.218232 -0.304679 -0.303354 0.276973 0.00000 1.72882412e+00 1.79073786e+00 4.56199683e-01 3.20242999e+02 1.58602089e+00 1.47958940e+02 2.15707313e+00 5.56789267e+00 1.05091210e+02 -66.9541 -5.7076 -0.0017 0.0009 0.0016 5.1822 6.9635 39.2577 51.0115 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -66.9452 39.2531 50.8919 67.3277 112.3322 147.6734 172.4812 181.9995 197.3170 262.3669 286.2438 316.1697 330.5071 382.5889 385.8337 395.8310 423.3491 445.5589 450.3717 471.4488 502.4705 555.3251 622.1446 625.8186 648.6210 676.2596 677.5529 695.9170 711.7816 745.6294 767.3880 804.8067 832.7136 841.1106 848.8824 869.6043 898.3769 920.2380 976.6426 986.5037 1001.1308 1034.4448 1041.2931 1063.9406 1118.5292 1128.2274 1137.9063 1178.2575 1197.7887 1227.5783 1253.4025 1275.3714 1289.4067 1313.8720 1360.9069 1369.5788 1430.2831 1435.7886 1445.9136 1461.2648 1479.7718 1489.6551 1584.9273 1619.2649 1630.2485 1636.3756 1643.5079 2972.6552 3013.5293 3042.1371 3060.4566 3079.4160 3091.4336 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