Gaussian 09 GINC-KIMIK2022 CBGUSER 000059897 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.21629999999988 0 1 AuxInfo=1/0/N:14,15,16,12,13,17,8,7,11,10,6,9,18,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.1/rA:28SOO1N2NC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s6;s3s6s7;s2s7;s4s6;s7;s10;s8;s12;s13s15;s1s11;s1s4s5;s12;s13;s14;s14;s14;s15;s17;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24372.inp" -scrdir="/scratch/" chk=000059897.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 000059897 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 4 4 5 5 5 6 6 6 7 7 7 8 10 11 12 12 13 13 14 14 14 15 15 16 17 17 18 8 10 9 11 18 18 27 28 8 9 11 9 10 12 14 13 17 15 19 16 20 21 22 23 16 24 26 25 1.715 1.7161 1.3876 1.3677 1.2251 1.377 1.3146 1.3598 1.0146 1.0147 1.351 1.4949 1.4205 1.4694 1.3897 1.3978 1.5037 1.3956 1.374 1.3953 1.0864 1.3949 1.0866 1.0951 1.0931 1.0953 1.3949 1.0861 1.0861 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 8 11 18 18 27 8 8 9 9 9 10 2 2 6 3 3 6 2 2 7 4 4 6 7 7 15 10 10 16 8 8 8 21 21 22 12 12 16 13 13 15 1 1 11 1 1 4 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 10 18 27 28 28 9 11 11 10 12 12 6 14 14 6 7 7 7 13 13 6 17 17 15 19 19 16 20 20 21 22 23 22 23 23 16 24 24 15 26 26 11 25 25 4 5 5 89.1825 119.1079 108.5312 121.7722 121.7828 116.445 118.0269 124.5224 117.4508 118.8476 120.8492 120.3032 124.3914 111.4674 124.1412 122.1924 120.9696 116.838 122.7882 117.1864 120.0253 119.0209 116.5365 124.4425 119.6181 121.349 119.0329 119.8928 120.5047 119.6025 109.8351 113.8245 109.8158 107.6623 108.1717 107.349 120.1234 119.9467 119.9299 120.0372 119.9839 119.9789 109.2992 121.3887 129.3121 116.4505 119.2704 124.279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 17 17 10 10 8 8 18 18 11 11 27 27 28 28 9 9 11 11 8 8 11 11 8 8 9 9 10 10 12 12 9 9 12 12 9 9 10 10 2 2 2 6 6 6 2 2 7 7 4 4 6 6 7 7 19 19 10 10 20 20 12 12 24 24 1 1 1 1 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 18 18 8 8 10 10 11 11 18 18 18 18 18 18 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 13 13 13 13 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 16 11 25 4 5 6 14 7 13 6 17 1 5 1 4 1 4 2 14 2 14 3 7 3 7 4 17 4 17 3 6 3 6 2 13 2 13 15 19 15 19 21 22 23 21 22 23 16 20 16 20 1 25 1 25 16 24 16 24 15 26 15 26 13 26 13 26 -0.0035 179.9862 0.0042 179.9652 0.0219 -179.9792 -0.0366 179.9524 -179.9402 0.0006 -0.0035 -179.9623 -179.9978 -0.0401 0.0355 179.9932 0.0051 -179.9937 179.99 -0.0088 -179.9426 -0.0178 0.0715 179.9963 89.9518 -89.9839 -90.0632 90.001 179.9302 0.0043 -0.044 -179.9698 0.0231 -179.9656 179.9975 0.0088 179.9661 -0.0218 -0.0077 -179.9956 -61.647 177.5648 57.194 118.3519 -2.4363 -122.8071 -179.9964 0.0126 -0.0071 -179.9981 0.0024 -179.9862 179.9396 -0.049 0.005 -179.9954 179.9932 -0.0072 0.0045 -179.9946 179.9955 -0.0036 -0.0034 179.9956 179.997 -0.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44958 LenC2= 7748 LenP2D= 25533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.32D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00367 0.00382 0.01017 0.01765 0.01832 0.01849 0.01981 0.02111 0.02129 0.02139 0.02147 0.02150 0.02154 0.02156 0.02159 0.02173 0.02261 0.02341 0.02415 0.02650 0.03980 0.04267 0.06757 0.07183 0.10849 0.11867 0.14397 0.15894 0.15976 0.15999 0.16007 0.16011 0.16134 0.16419 0.16516 0.21555 0.22002 0.22615 0.23931 0.24246 0.24625 0.24929 0.25169 0.25460 0.25611 0.27212 0.28513 0.30988 0.31990 0.33393 0.34271 0.34514 0.35027 0.35216 0.35239 0.35262 0.35351 0.35802 0.36906 0.40975 0.42196 0.42931 0.45118 0.45181 0.45316 0.46180 0.46217 0.46520 0.47456 0.48541 0.49063 0.50358 0.53455 0.54423 0.60995 0.81688 0.88702 RFO step: Lambda=-2.35744328D-09. 1 2 3 0.00204471 0.00000183 0.00000000 0.00000113 0.00000011 0.00000011 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 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 3.40485 3.48947 2.65273 2.64801 2.41774 2.68723 2.49273 2.60279 1.92185 1.91770 2.64444 2.81584 2.79698 2.80252 2.66906 2.68635 2.84201 2.66794 2.63337 2.65313 2.06844 2.65777 2.06691 2.08258 2.08150 2.08264 2.69102 2.06891 2.06967 2.05065 1.51404 2.11217 1.96284 2.06667 2.12574 2.09072 2.08254 2.12427 2.07637 2.10522 2.11656 2.06141 2.13144 1.89106 2.26068 2.16003 2.08966 2.03350 2.10138 2.04264 2.13916 2.10434 1.99948 2.17936 2.10143 2.05004 2.13171 2.06437 2.08743 2.13139 1.89957 1.93818 1.93727 1.92330 1.91971 1.84563 2.09713 2.09653 2.08952 2.10286 2.08677 2.09356 1.94956 2.11067 2.22293 1.99886 2.10047 2.18385 0.00127 -3.13367 -0.00114 3.14064 -0.00042 3.13931 -0.00751 3.13674 3.13620 0.00034 0.00069 -3.14109 -3.13879 0.00300 -0.00851 3.13329 0.01300 -3.12630 -3.12991 0.01398 3.12458 -0.01707 -0.01573 3.12580 0.04729 -3.10066 -3.09561 0.03962 -3.13201 0.00964 0.00936 -3.13218 0.00239 3.14118 -3.13898 -0.00019 3.14157 0.00026 -0.00024 -3.14155 -0.04717 -2.16735 2.06796 3.09237 0.97219 -1.07568 3.13936 -0.00197 0.00048 -3.14085 -0.00122 3.13319 -3.13679 -0.00239 0.00038 -3.14114 -3.14151 0.00015 -0.00034 3.14154 3.14099 -0.00032 -0.00008 3.14123 3.14144 -0.00044 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00008 0.00011 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00007 -0.00009 -0.00001 -0.00002 0.00003 -0.00004 -0.00027 0.00001 -0.00001 0.00000 0.00010 0.00031 0.00022 0.00018 -0.00005 0.00002 0.00004 -0.00019 -0.00021 0.00064 0.00062 -0.00052 -0.00064 -0.00044 -0.00056 0.00071 0.00070 0.00063 0.00062 -0.00184 -0.00159 -0.00176 -0.00151 -0.00042 -0.00041 -0.00039 -0.00038 -0.00009 0.00001 -0.00012 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00214 0.00225 0.00228 0.00224 0.00236 0.00239 0.00009 0.00009 -0.00001 -0.00001 0.00005 0.00031 -0.00018 0.00007 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00009 0.00007 0.00007 -0.00001 0.00002 0.00000 -0.00028 -0.00026 -0.00022 -0.00020 -0.00010 -0.00013 -0.00009 -0.00012 0.00017 0.00018 0.00015 0.00017 -0.00038 -0.00029 -0.00037 -0.00027 -0.00012 -0.00013 -0.00010 -0.00011 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00020 0.00022 0.00021 0.00022 0.00024 0.00023 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00009 -0.00007 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00007 0.00001 0.00005 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00005 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00010 0.00011 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00008 -0.00009 -0.00001 -0.00002 0.00003 -0.00003 -0.00028 0.00000 -0.00001 -0.00003 0.00008 0.00040 0.00028 0.00025 -0.00006 0.00003 0.00004 -0.00046 -0.00047 0.00042 0.00042 -0.00062 -0.00077 -0.00053 -0.00067 0.00087 0.00088 0.00078 0.00079 -0.00222 -0.00188 -0.00213 -0.00179 -0.00053 -0.00054 -0.00049 -0.00049 -0.00009 0.00003 -0.00013 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00233 0.00247 0.00249 0.00246 0.00260 0.00262 0.00010 0.00010 -0.00002 -0.00002 0.00006 0.00033 -0.00027 0.00000 -0.00003 -0.00003 -0.00004 -0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 3.40477 3.48947 2.65279 2.64802 2.41775 2.68723 2.49272 2.60279 1.92184 1.91771 2.64444 2.81583 2.79699 2.80252 2.66904 2.68636 2.84201 2.66795 2.63338 2.65312 2.06844 2.65776 2.06691 2.08257 2.08153 2.08261 2.69102 2.06891 2.06967 2.05066 1.51405 2.11216 1.96283 2.06671 2.12574 2.09069 2.08256 2.12426 2.07636 2.10522 2.11656 2.06141 2.13142 1.89103 2.26073 2.16003 2.08965 2.03350 2.10139 2.04262 2.13917 2.10436 1.99947 2.17935 2.10143 2.05003 2.13172 2.06437 2.08743 2.13139 1.89956 1.93817 1.93731 1.92320 1.91982 1.84560 2.09714 2.09653 2.08952 2.10285 2.08678 2.09355 1.94957 2.11075 2.22284 1.99885 2.10045 2.18388 0.00124 -3.13395 -0.00114 3.14063 -0.00046 3.13939 -0.00711 3.13702 3.13645 0.00028 0.00072 -3.14105 -3.13926 0.00253 -0.00809 3.13370 0.01238 -3.12707 -3.13044 0.01330 3.12546 -0.01620 -0.01495 3.12658 0.04507 -3.10254 -3.09774 0.03783 -3.13254 0.00911 0.00887 -3.13267 0.00230 3.14122 -3.13911 -0.00020 3.14156 0.00026 -0.00021 -3.14151 -0.04484 -2.16488 2.07045 3.09483 0.97479 -1.07306 3.13946 -0.00188 0.00046 -3.14087 -0.00116 3.13351 -3.13706 -0.00238 0.00034 -3.14117 -3.14155 0.00012 -0.00032 3.14155 3.14101 -0.00030 -0.00008 3.14124 3.14144 -0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.009813 0.002045 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.263907e-09 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 4 4 5 5 5 6 6 6 7 7 7 8 10 11 12 12 13 13 14 14 14 15 15 16 17 17 18 8 10 9 11 18 18 27 28 8 9 11 9 10 12 14 13 17 15 19 16 20 21 22 23 16 24 26 25 1.8018 1.8465 1.4038 1.4013 1.2794 1.422 1.3191 1.3773 1.017 1.0148 1.3994 1.4901 1.4801 1.483 1.4124 1.4216 1.5039 1.4118 1.3935 1.404 1.0946 1.4064 1.0938 1.1021 1.1015 1.1021 1.424 1.0948 1.0952 1.0852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 8 11 18 18 27 8 8 9 9 9 10 2 2 6 3 3 6 2 2 7 4 4 6 7 7 15 10 10 16 8 8 8 21 21 22 12 12 16 13 13 15 1 1 11 1 1 4 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 10 18 27 28 28 9 11 11 10 12 12 6 14 14 6 7 7 7 13 13 6 17 17 15 19 19 16 20 20 21 22 23 22 23 23 16 24 24 15 26 26 11 25 25 4 5 5 86.7482 121.0185 112.4623 118.4114 121.796 119.7894 119.321 121.7116 118.9674 120.6201 121.2698 118.1101 122.1225 108.3498 129.5276 123.7606 119.7287 116.5107 120.4 117.0347 122.5651 120.5695 114.5616 124.868 120.4033 117.4585 122.1382 118.2797 119.6009 122.1194 108.8371 111.0496 110.9972 110.1968 109.9914 105.7466 120.157 120.1222 119.7208 120.4848 119.563 119.9522 111.7016 120.9326 127.3646 114.5263 120.3482 125.1255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 18 18 17 17 10 10 8 8 18 18 11 11 27 27 28 28 9 9 11 11 8 8 11 11 8 8 9 9 10 10 12 12 9 9 12 12 9 9 10 10 2 2 2 6 6 6 2 2 7 7 4 4 6 6 7 7 19 19 10 10 20 20 12 12 24 1 1 1 1 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 17 17 18 18 8 8 10 10 11 11 18 18 18 18 18 18 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 13 13 13 13 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 11 25 4 5 6 14 7 13 6 17 1 5 1 4 1 4 2 14 2 14 3 7 3 7 4 17 4 17 3 6 3 6 2 13 2 13 15 19 15 19 21 22 23 21 22 23 16 20 16 20 1 25 1 25 16 24 16 24 15 26 15 26 13 26 13 0.0725 -179.5458 -0.0651 179.9453 -0.0241 179.869 -0.4302 179.7217 179.6908 0.0196 0.0396 -179.9714 -179.8397 0.1719 -0.4876 179.524 0.7447 -179.1238 -179.3307 0.8009 179.0254 -0.9783 -0.9014 179.0949 2.7096 -177.6549 -177.3655 2.27 -179.451 0.5526 0.536 -179.4604 0.137 179.9765 -179.8504 -0.0109 179.9987 0.015 -0.014 -179.9977 -2.7028 -124.1801 118.4856 177.1798 55.7025 -61.6317 179.8721 -0.113 0.0275 -179.9576 -0.0697 179.5183 -179.7247 -0.1367 0.0217 -179.9742 -179.9954 0.0087 -0.0195 179.997 179.9653 -0.0183 -0.0046 179.9789 179.9913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.21629999999988 AuxInfo=1/0/N:14,15,16,12,13,17,8,7,11,10,6,9,18,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.1/rA:28SOO1N2NC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s6;s3s6s7;s2s7;s4s6;s7;s10;s8;s12;s13s15;s1s11;s1s4s5;s12;s13;s14;s14;s14;s15;s17;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.145956 0.000000 4.642369 4.067715 0.000000 2.585126 4.546737 3.434294 0.000000 2.660064 6.862929 5.371663 2.364537 0.000000 3.913467 2.422531 2.384793 2.410740 4.748759 0.000000 6.191140 2.420835 2.347941 4.605215 6.904043 2.525329 0.000000 4.799641 1.387630 3.565421 3.291333 5.569058 1.351031 2.795641 0.000000 4.781741 2.842624 1.225145 3.305821 5.547401 1.494912 1.469394 2.440917 0.000000 6.704603 1.367705 3.580132 5.050777 7.410991 2.817217 1.389692 2.375413 2.461874 0.000000 2.527206 3.742157 2.811357 1.377003 3.498890 1.420466 3.811430 2.453205 2.492041 4.237237 0.000000 7.224042 3.687109 2.820584 5.699694 7.888668 3.821876 1.397835 4.193121 2.493898 2.417752 4.982884 0.000000 8.093077 2.358491 4.756682 6.413330 8.764694 4.211020 2.412439 3.633925 3.748324 1.395595 5.631431 2.793338 0.000000 4.832890 2.390345 4.899746 3.617410 5.549799 2.523209 4.288441 1.503665 3.869043 3.675247 3.000874 5.682926 4.740720 0.000000 8.527075 4.155276 4.213254 6.934435 9.170929 4.937981 2.414226 5.012357 3.767428 2.788633 6.210301 1.395263 2.416452 6.421624 0.000000 8.908754 3.641398 5.008186 7.239466 9.560299 5.094123 2.786153 4.789931 4.255384 2.415306 6.481646 2.417842 1.394869 6.028190 1.394887 0.000000 1.714984 4.630885 3.480122 2.339815 3.737488 2.472543 4.688045 3.362037 3.373004 5.140689 1.374038 5.780600 6.508102 3.665997 7.023054 7.334464 0.000000 1.716075 5.726115 4.304885 1.314619 1.359824 3.516089 5.774270 4.400126 4.389081 6.272295 2.185182 6.819799 7.653018 4.494050 8.106486 8.470217 2.408755 0.000000 7.177459 4.585720 2.563011 5.793651 7.815374 4.213996 2.171250 4.862591 2.736931 3.409536 5.154599 1.086403 3.879603 6.365689 2.144369 3.395260 5.863856 6.805015 0.000000 8.661022 2.587309 5.708953 6.986034 9.318802 4.819577 3.400054 3.972396 4.621099 2.160576 6.220274 3.879961 1.086647 4.790677 3.398373 2.150335 7.081348 8.221330 4.966177 0.000000 5.343731 2.672895 5.516991 4.536531 6.407131 3.215715 4.728198 2.139561 4.460082 3.970937 3.726872 6.086373 4.878254 1.095098 6.711664 6.199812 4.094739 5.299439 6.826502 4.789604 0.000000 3.995492 3.356399 5.034488 3.063142 4.703623 2.706422 4.917821 2.187202 4.190282 4.540875 2.619771 6.308416 5.711979 1.093132 7.195621 6.942888 3.114166 3.700373 6.857944 5.843903 1.766518 0.000000 5.624683 2.639195 5.540549 4.090882 5.909612 3.239558 4.721886 2.139494 4.474813 3.944860 3.771914 6.078465 4.837908 1.095334 6.690643 6.165088 4.606806 5.025439 6.827707 4.736328 1.774024 1.763170 0.000000 9.367182 5.241300 4.887716 7.816473 9.984710 5.916365 3.399658 6.076388 4.644907 3.874778 7.128334 2.153948 3.400125 7.499880 1.086146 2.153431 7.903118 8.955862 2.464721 4.293337 7.788402 8.253782 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0.42085 0.42859 0.43419 0.43816 0.44736 0.46477 0.47729 0.48392 0.49124 0.49674 0.51007 0.51680 0.52955 0.53933 0.54841 0.55575 0.57135 0.57714 0.59084 0.60638 0.62285 0.63795 0.65120 0.65706 0.65927 0.67563 0.68899 0.70593 0.71377 0.75580 0.75912 0.79157 0.81342 0.82349 0.84417 0.85820 0.86150 0.89602 0.90415 0.90811 0.91975 0.94853 0.96070 0.97816 0.99898 1.00804 1.01881 1.06642 1.07629 1.09313 1.11217 1.11899 1.13768 1.15618 1.17147 1.19673 1.21914 1.25913 1.27605 1.30723 1.34469 1.34761 1.47786 1.51595 1.70838 1.77536 5.08548 5.12510 5.22335 7.40464 22.28475 22.45148 22.47547 22.52899 22.56164 22.57967 22.60993 22.63129 22.67640 22.68669 22.71923 22.77981 22.79772 31.45503 31.56450 41.52969 41.58652 191.66684 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 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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 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 0.74100 1.22742 0.97659 1.00812 1.09290 0.77946 1.79860 1.80682 1.79392 0.20964 0.20903 0.21053 0.71765 0.81452 0.65539 0.44674 0.82821 0.33868 1.13223 0.85939 0.94478 0.89265 1.02460 1.19281 1.25651 0.14695 0.33479 0.44554 1.13244 0.85923 0.97108 0.84262 1.31491 1.10449 0.98549 0.41265 0.21778 0.34618 1.15969 0.83035 0.88323 0.72125 0.93093 0.93075 1.09687 -0.07357 0.27137 0.23745 1.15899 0.83144 0.81639 0.70429 0.97807 1.21691 0.97913 0.17003 0.52233 0.18865 1.17419 0.81371 0.74676 0.43375 0.92550 0.91546 0.83071 -0.05768 -0.07621 0.27098 1.17423 0.81376 0.75381 0.40621 0.93437 0.91866 0.81164 -0.09044 -0.15459 0.24246 1.17447 0.81375 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0.48766 0.17719 0.49385 0.18437 -1.0651 2.7882 -0.4061 3.0122 -73.5509 -111.5076 -107.3501 -0.7188 6.3502 2.1620 23.9186 -14.0381 -9.8806 -0.7188 6.3502 2.1620 14.6657 20.2708 -24.7146 49.6143 -34.0052 -67.0146 -0.0670 -0.3832 -11.1748 -9.8496 -4585.2942 -1086.6655 -383.1662 130.1254 385.9019 -75.2372 7.7951 143.2659 16.6309 -1140.4047 -1016.9645 -263.0551 45.3003 34.0360 16.3512 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 0 248.21629999999988 AuxInfo=1/0/N:14,15,16,12,13,17,8,7,11,10,6,9,18,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.1/rA:28SOO1N2NC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s6;s3s6s7;s2s7;s4s6;s7;s10;s8;s12;s13s15;s1s11;s1s4s5;s12;s13;s14;s14;s14;s15;s17;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.466237 0.000000 4.503202 4.156357 0.000000 2.678055 4.342830 4.347359 0.000000 2.806572 6.645621 6.413790 2.393277 0.000000 4.097241 2.453137 2.444612 2.520653 4.898487 0.000000 6.255088 2.441612 2.391252 5.048376 7.420341 2.528337 0.000000 5.140083 1.403767 3.680524 2.939637 5.258216 1.399377 2.839428 0.000000 4.787027 2.877658 1.279412 3.865632 6.161107 1.490080 1.483027 2.494159 0.000000 6.940483 1.401265 3.668825 5.217436 7.600187 2.869995 1.412404 2.441599 2.515557 0.000000 2.654262 3.813283 2.927118 1.422020 3.606274 1.480098 3.886519 2.515231 2.558768 4.350045 0.000000 7.224080 3.722243 2.857281 6.347071 8.679832 3.850149 1.421557 4.260012 2.531562 2.430585 5.086465 0.000000 8.351752 2.398994 4.866426 6.575041 8.940119 4.279137 2.476838 3.702314 3.827920 1.411813 5.758782 2.842836 0.000000 5.435820 2.358308 5.056533 2.823117 4.741207 2.626585 4.320482 1.503927 3.946161 3.696572 3.136168 5.734352 4.739624 0.000000 8.577427 4.198692 4.259997 7.498387 9.871683 4.978903 2.451954 5.085098 3.816261 2.797782 6.323496 1.403974 2.457227 6.458945 0.000000 9.074430 3.681756 5.089621 7.594577 9.985941 5.149505 2.838793 4.859541 4.321680 2.419244 6.604354 2.451073 1.406431 6.039720 1.424024 0.000000 1.801768 4.999407 2.739646 2.368845 3.857433 2.547713 4.481493 3.810309 3.003091 5.273473 1.393518 5.422902 6.673977 4.528688 6.778120 7.314502 0.000000 1.846548 5.650970 5.038249 1.319094 1.377338 3.659615 6.149624 4.247924 4.835468 6.462055 2.279369 7.364647 7.841186 4.079256 8.594721 8.801876 2.505725 0.000000 7.015336 4.593689 2.512393 6.556957 8.788654 4.184540 2.157281 4.888138 2.712299 3.410649 5.195872 1.094570 3.936951 6.391374 2.191850 3.457795 5.244090 7.430439 0.000000 8.964488 2.605995 5.813094 6.947462 9.243434 4.869914 3.455733 4.008838 4.686805 2.171416 6.320386 3.936260 1.093761 4.739187 3.461773 2.193204 7.370842 8.252580 5.030073 0.000000 6.537012 2.320470 5.811731 3.917274 5.717293 3.473682 4.653703 2.132276 4.607742 3.717514 4.193565 6.007110 4.474306 1.102052 6.509029 5.856608 5.583896 5.152096 6.801505 4.227730 0.000000 5.125299 3.139028 5.334868 2.559047 4.224679 2.959131 4.893007 2.159872 4.343041 4.403245 3.118149 6.297525 5.482298 1.101483 7.096771 6.747704 4.435248 3.680311 6.874650 5.506375 1.807198 0.000000 5.207961 3.101729 5.376585 2.593021 4.252214 2.991561 4.887005 2.159675 4.367478 4.371511 3.179323 6.289193 5.432955 1.102086 7.071109 6.704548 4.518705 3.729949 6.879506 5.442504 1.805429 1.756911 0.000000 9.374239 5.293393 4.929853 8.479173 10.831662 5.963904 3.444729 6.158292 4.699985 3.892582 7.249211 2.170842 3.444095 7.547839 1.094822 2.184573 7.575100 9.527610 2.535756 4.365077 7.602277 8.171160 8.146673 0.000000 2.536532 5.300061 2.099122 3.410845 4.907266 2.919524 4.254139 4.303795 2.807292 5.287163 2.225962 4.945529 6.631705 5.270009 6.343076 7.070552 1.085158 3.575108 4.573747 7.450011 6.264931 5.261469 5.349185 7.027682 0.000000 10.165540 4.563170 6.163430 8.627741 11.013629 6.213403 3.934002 5.826985 5.416901 3.415249 7.677463 3.440920 2.167375 6.906916 2.187400 1.095220 8.408777 9.854519 4.365397 2.528464 6.598510 7.630126 7.578783 2.513628 8.160773 0.000000 3.741361 6.526983 6.919718 2.626671 1.016997 5.110689 7.626539 5.196721 6.491157 7.618170 4.009644 8.956323 8.893106 4.404692 10.063306 10.033752 4.546351 2.065016 9.181754 9.077192 5.268750 3.862913 3.857154 11.068849 5.626152 11.020011 0.000000 2.937440 7.613737 7.034783 3.301998 1.014805 5.749846 8.246789 6.217509 6.923500 8.516976 4.373396 9.454132 9.876492 5.753235 10.691665 10.879864 4.353881 2.097572 9.478692 10.216933 6.731622 5.217548 5.252835 11.619732 5.329207 11.922730 1.757722 0.000000 0.9832000 0.2077262 0.1717142 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= 200 200 200 200 200 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 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 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= 8778 NPrTT= 44958 LenC2= 7694 LenP2D= 25273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.88D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 200 200 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1157.93022973384 -1157.23482964315 0.695400090690 -1158.00817414756 -0.773344504409 -1158.23200533660 -0.223831189041 -1158.26959846040 -0.037593123805 -1158.30703843515 -0.037439974753 -1158.31029549351 -0.003257058353 -1158.31086989012 -0.000574396617 -1158.31092119931 -0.000051309186 -1158.31092553040 -0.000004331088 -1158.31094661535 -0.000021084957 -1158.31094501657 0.000001598782 -1158.31094706985 -0.000002053279 -1158.31094702889 0.000000040960 -1158.31094709859 -0.000000069700 -1158.31094710337 -0.000000004777 -1158.31094710347 -0.000000000105 -1158.31094710352 -0.000000000046 -1158.31094710353 -0.000000000010 -1158.31094710 19 1.155132228609e+03 -5.423790355400e+03 1.758484801759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.19048377e-01 1.09696422e+00 -1.59754157e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.052767774 -0.008749495 0.047877440 -0.010903552 0.018816889 -0.000345691 -0.025860293 -0.063226431 0.005993422 0.003761465 0.000458699 -0.016665575 -0.022050496 -0.003747784 -0.015704313 0.052179706 -0.020914126 0.001980015 -0.016907308 -0.003565564 0.001226374 -0.018572898 0.027654556 -0.000635140 0.006084507 0.043402280 -0.004369419 0.023448141 -0.003801620 -0.001481489 -0.008493289 0.005176608 0.009727591 0.011898106 -0.008379914 -0.000368538 0.011255776 0.013518735 -0.001499178 0.005392932 0.001436206 -0.001095129 0.001639795 -0.015443321 0.000787581 0.006121776 0.009132380 -0.000920785 0.029959245 0.007228692 0.013224917 -0.008097025 -0.004156030 -0.041325097 -0.007888893 -0.002649238 0.000663128 -0.001123469 0.006146383 -0.000286872 0.002873174 0.005609552 0.004230240 -0.002630382 -0.006561207 0.000545786 0.002814374 0.004810489 -0.004540753 0.003990948 -0.004688051 -0.000046893 0.002188679 -0.000261872 0.001887214 0.005664624 0.002388899 -0.000564776 0.006952143 0.000728258 -0.000404386 -0.000930013 -0.000363976 0.002110324 0.063226431 0.016505344 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1158.34496729849 -1158.34499105597 -0.000023757477 -1158.34499106870 -0.000000012736 -1158.34499106067 0.000000008036 -1158.34499114951 -0.000000088846 -1158.34499115231 -0.000000002796 -1158.34499115237 -0.000000000061 -1158.34499115243 -0.000000000062 -1158.34499115242 0.000000000011 -1158.34499115 9 1.153699883923e+03 -5.369481934835e+03 1.732262686697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.114004 -18.839288 -18.735467 -14.032941 -13.992869 -9.999876 -9.996060 -9.985663 -9.982817 -9.945752 -9.931402 -9.926519 -9.925943 -9.923825 -9.917991 -9.917116 -9.914898 -9.896956 -7.715590 -5.737491 -5.733271 -5.726696 -1.024353 -0.930515 -0.900448 -0.835276 -0.797022 -0.752522 -0.723845 -0.714018 -0.698624 -0.667694 -0.643372 -0.593475 -0.575491 -0.554428 -0.543386 -0.532856 -0.506089 -0.487824 -0.468922 -0.444902 -0.439191 -0.430479 -0.421966 -0.399903 -0.391917 -0.383202 -0.378617 -0.367534 -0.366668 -0.360154 -0.346595 -0.344686 -0.343750 -0.331093 -0.325110 -0.321110 -0.300538 -0.288652 -0.254028 -0.239036 -0.237031 -0.226026 -0.213851 -0.195250 -0.175684 -0.089924 -0.064592 -0.040714 -0.027318 -0.017002 0.010433 0.031920 0.052777 0.066675 0.077450 0.099891 0.103305 0.114741 0.121511 0.125630 0.130843 0.140918 0.147630 0.153908 0.160344 0.176053 0.188263 0.192879 0.200715 0.208608 0.219957 0.225782 0.238931 0.239547 0.246455 0.249886 0.262448 0.269115 0.277461 0.283535 0.295807 0.299398 0.305383 0.306450 0.317358 0.321712 0.329062 0.337334 0.343465 0.348080 0.357038 0.357869 0.364436 0.376082 0.383172 0.385349 0.392364 0.400069 0.402275 0.405252 0.421105 0.431560 0.438987 0.445045 0.457200 0.459134 0.477319 0.485077 0.491385 0.503840 0.513120 0.516653 0.535732 0.552266 0.563290 0.575759 0.581996 0.602289 0.611791 0.629446 0.643950 0.645496 0.656932 0.665298 0.695515 0.721455 0.736276 0.751333 0.759908 0.774658 0.796463 0.831227 0.849199 0.855710 0.887086 0.895040 0.909459 0.912279 0.926751 0.944796 0.968478 0.983286 0.994277 1.008338 1.035178 1.068583 1.084322 1.095951 1.098138 1.108446 1.142879 1.152577 1.192090 1.200681 1.211970 1.285983 1.294713 1.345922 1.351431 1.375632 1.468876 1.492642 1.702328 1.732152 5.091045 5.115802 5.205953 7.423101 22.272403 22.442792 22.456903 22.519515 22.555768 22.575899 22.604933 22.640979 22.662873 22.679310 22.705386 22.739566 22.772366 31.446998 31.560932 41.515839 41.573516 191.679260 121.095929 29.114642 29.117373 22.046762 22.045520 15.956585 15.956658 15.953863 15.954817 15.955399 15.953214 15.951347 15.956032 15.954270 15.955443 15.954567 15.953283 15.954518 18.391956 17.454277 17.459331 17.470731 2.558591 2.574209 1.872943 1.924434 1.576541 1.759832 2.171692 1.692856 1.676991 1.734332 1.661958 1.752845 1.629688 1.699552 1.638732 1.562372 1.546713 1.629503 1.545592 1.490956 1.564367 1.393802 1.338743 1.365764 1.470916 1.574552 1.216260 1.708381 1.057630 1.390770 1.804248 1.933079 1.574396 1.597387 1.800576 1.186157 2.022245 1.385102 1.583914 1.324536 1.467317 1.951603 1.811969 2.404844 1.614535 1.831572 1.562388 1.670388 1.836651 2.032687 1.900868 1.912506 2.299457 1.775173 1.962702 1.407459 1.382104 1.414924 2.022386 1.229724 1.280680 1.408067 1.255653 1.399323 1.953644 1.911047 1.182339 1.513272 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57.402857 57.395029 57.383918 57.384323 80.072703 80.070309 105.843612 105.843671 495.255455 1.153699883923D+03 PT7360.800S 2017-05-27T00:47:56.000+02:00 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 N N C C C C C C C C C C C C C H H H H H H H H H H 0.344773 -0.230254 -0.186869 0.011680 -0.566239 0.022823 0.189891 0.227787 0.039424 0.170267 0.260161 -0.366170 -0.364179 -0.796976 -0.249208 -0.212842 -0.729532 -0.305856 0.285397 0.262094 0.244709 0.269130 0.249586 0.239557 0.293882 0.240029 0.335154 0.321781 0.00000 -9.99988 -9.99606 -9.98566 -9.98282 -9.94575 -9.93140 -9.92652 -9.92594 -9.92382 -9.91799 -9.91712 -9.91490 -9.89696 -7.71559 -5.73749 -5.73327 -5.72670 -1.02435 -0.93051 -0.90045 -0.83528 -0.79702 -0.75252 -0.72385 -0.71402 -0.69862 -0.66769 -0.64337 -0.59347 -0.57549 -0.55443 -0.54339 -0.53286 -0.50609 -0.48782 -0.46892 -0.44490 -0.43919 -0.43048 -0.42197 -0.39990 -0.39192 -0.38320 -0.37862 -0.36753 -0.36667 -0.36015 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-0.17713 -0.84241 -0.49411 -1.21358 0.42373 -0.21020 0.35973 -0.13071 -0.69959 -0.36938 -0.19635 -0.17927 -0.06428 0.17478 0.02239 -0.14855 -0.34608 0.14853 -0.14929 -0.07681 -0.05471 -0.05454 -0.16243 -0.01951 -0.07405 0.69374 -0.44557 -0.20096 -0.21478 0.12388 -0.05085 0.00228 0.11015 0.01010 -0.09413 -0.01828 0.03609 0.02579 -0.00317 -0.00151 -0.00328 -0.00143 -0.01913 -0.00147 0.01024 -0.00141 0.00580 -0.00305 -0.00947 -0.01735 -0.00707 0.00525 -0.02046 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74107 1.22731 0.97820 1.00718 1.09150 0.83615 1.79500 1.79528 1.80500 0.21069 0.21095 0.20988 0.66335 0.66341 0.78240 0.43712 0.50749 0.81012 1.13232 0.85932 0.94950 0.89815 1.00443 1.20529 1.23276 0.16633 0.37831 0.44328 1.13251 0.85920 0.96937 0.87822 1.32201 1.04213 1.00851 0.45461 0.25421 0.36253 1.15965 0.83042 0.87447 0.72747 0.90967 1.08133 0.96635 -0.08636 0.29009 0.31561 1.15902 0.83144 0.81655 0.71350 0.96158 1.01642 1.18443 0.16714 0.23489 0.48395 1.17427 0.81383 0.74039 0.51037 0.89969 0.88663 0.83948 -0.06379 -0.07316 0.20486 1.17429 0.81379 0.75104 0.44885 0.92497 0.89280 0.81591 -0.10101 -0.11347 0.19951 1.17456 0.81373 0.77700 0.37900 0.73352 0.94187 0.79805 0.00344 -0.01501 0.16616 1.17451 0.81370 0.77818 0.35228 0.92202 0.84453 0.73846 0.01993 0.08187 0.16692 1.17441 0.81375 0.77251 0.34652 0.85942 0.85829 0.82751 -0.04178 0.04543 0.17614 1.17437 0.81391 0.75888 0.39314 0.87628 0.86221 0.84027 -0.20631 0.01391 0.18780 1.17439 0.81400 0.75513 0.56621 0.91587 0.93129 0.75995 0.03356 0.19703 0.21194 1.17434 0.81408 0.75018 0.54058 0.90048 0.92919 0.80075 0.04857 0.16054 0.23067 1.17417 0.81425 0.72869 0.71024 0.93973 0.87350 0.93216 0.18030 0.17947 0.22828 1.17440 0.81414 0.75313 0.54007 0.93241 0.89835 0.77869 0.08093 0.05442 0.22022 1.17443 0.81413 0.75764 0.54029 0.94103 0.89207 0.76305 0.12610 -0.00480 0.20460 1.17441 0.81397 0.74513 0.76410 0.79753 0.95033 0.85048 0.09080 0.21438 0.28708 1.17448 0.81417 0.76872 0.45374 0.88023 0.83327 0.81945 0.06180 0.19721 0.22345 0.50895 0.20859 0.51074 0.22896 0.50797 0.25605 0.50301 0.23876 0.50291 0.23872 0.51500 0.25005 0.49394 0.17632 0.51496 0.24927 0.48756 0.18386 0.49127 0.18026 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 N N C C C C C C C C C C C C C H H H H H H H H H H 0.227910 -0.269683 -0.283304 -0.068709 -0.568897 0.067434 0.193338 0.227692 0.107612 0.167819 0.285520 -0.359372 -0.349385 -0.760790 -0.246762 -0.208543 -0.688225 -0.226518 0.282466 0.260299 0.235979 0.258223 0.258374 0.234943 0.329736 0.235780 0.328586 0.328475 0.00000 -4.18227089e-01 1.34328543e+00 -5.68625476e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0630 3.4143 -1.4453 3.8570 -70.3009 -110.0191 -114.8358 -7.5828 5.0685 -2.6542 28.0844 -11.6339 -16.4505 -7.5828 5.0685 -2.6542 -8.8916 60.4650 -22.7973 31.7885 49.2078 -29.3170 28.7022 18.0411 -12.3029 2.2471 -4609.5472 -1255.1097 -312.9345 -345.6068 125.5980 -157.0942 196.0353 -66.8491 222.6627 -1186.6031 -1184.7751 -261.0137 -19.5308 -2.8555 -53.5311 0 -1158.3449912 4.259E-9 4.956E-6 20.8800561,-8.6494839,-12.2305722,-5.6376419,3.768333,-1.9733162 C01 [X(C13H10N2O2S1)] -0.4182271 1.3432854 -0.5686255 @ 0.000009670 0.000001613 0.000003216 0.000008192 0.000015236 -0.000007209 -0.000005015 -0.000002562 0.000000247 0.000003127 0.000000612 0.000002693 0.000004372 -0.000007563 -0.000006645 0.000011504 -0.000000693 0.000003769 0.000001685 0.000006548 -0.000001636 -0.000022134 -0.000007516 0.000006434 -0.000003138 0.000004174 -0.000002832 0.000003996 -0.000014656 0.000005800 -0.000001509 -0.000003439 -0.000006616 0.000002909 0.000000637 0.000000303 0.000001576 0.000002544 -0.000001051 0.000000158 -0.000002230 -0.000002029 -0.000001378 -0.000000391 0.000000234 -0.000000481 0.000004790 -0.000001774 -0.000009825 -0.000002480 0.000003075 0.000003058 0.000000581 0.000000028 0.000000934 0.000001247 -0.000000339 -0.000001285 0.000001333 -0.000000708 -0.000002149 -0.000001101 0.000000380 -0.000001356 -0.000000199 0.000000399 -0.000002726 0.000000400 -0.000000801 0.000001184 0.000002464 -0.000000585 0.000005187 0.000000065 -0.000000413 0.000000104 0.000001411 -0.000000568 -0.000004453 0.000000668 0.000005218 -0.000002207 -0.000001491 0.000001411 248.21629999999988 AuxInfo=1/0/N:14,15,16,12,13,17,8,7,11,10,6,9,18,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.1/rA:28SOO1N2NC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s6;s3s6s7;s2s7;s4s6;s7;s10;s8;s12;s13s15;s1s11;s1s4s5;s12;s13;s14;s14;s14;s15;s17;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000059897 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H10N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.21629999999988 0 1 AuxInfo=1/0/N:14,15,16,12,13,17,8,7,11,10,6,9,18,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.1/rA:28SOO1N2NC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s6;s3s6s7;s2s7;s4s6;s7;s10;s8;s12;s13s15;s1s11;s1s4s5;s12;s13;s14;s14;s14;s15;s17;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25781.inp" -scrdir="/scratch/" chk=000059897-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 000059897 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000223 0.000046 0.117010 0.032579 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.134312e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1325.1743689141 208 484 208 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.21629999999988 AuxInfo=1/0/N:14,15,16,12,13,17,8,7,11,10,6,9,18,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.1/rA:28SOO1N2NC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s6;s3s6s7;s2s7;s4s6;s7;s10;s8;s12;s13s15;s1s11;s1s4s5;s12;s13;s14;s14;s14;s15;s17;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.466237 0.000000 4.503202 4.156357 0.000000 2.678054 4.342830 4.347359 0.000000 2.806571 6.645621 6.413790 2.393277 0.000000 4.097241 2.453137 2.444612 2.520653 4.898487 0.000000 6.255087 2.441612 2.391252 5.048376 7.420340 2.528337 0.000000 5.140083 1.403767 3.680524 2.939638 5.258217 1.399377 2.839428 0.000000 4.787026 2.877658 1.279412 3.865632 6.161106 1.490080 1.483027 2.494159 0.000000 6.940483 1.401265 3.668825 5.217437 7.600187 2.869996 1.412404 2.441599 2.515558 0.000000 2.654262 3.813283 2.927118 1.422020 3.606274 1.480098 3.886519 2.515232 2.558768 4.350046 0.000000 7.224080 3.722242 2.857281 6.347071 8.679832 3.850148 1.421557 4.260011 2.531562 2.430584 5.086465 0.000000 8.351752 2.398993 4.866426 6.575040 8.940119 4.279137 2.476838 3.702314 3.827920 1.411812 5.758782 2.842835 0.000000 5.435820 2.358309 5.056534 2.823117 4.741207 2.626586 4.320482 1.503928 3.946162 3.696573 3.136169 5.734353 4.739624 0.000000 8.577427 4.198692 4.259997 7.498387 9.871683 4.978903 2.451955 5.085098 3.816261 2.797782 6.323496 1.403974 2.457227 6.458945 0.000000 9.074430 3.681755 5.089621 7.594576 9.985941 5.149505 2.838794 4.859540 4.321681 2.419243 6.604354 2.451073 1.406431 6.039720 1.424025 0.000000 1.801768 4.999406 2.739646 2.368845 3.857433 2.547712 4.481493 3.810309 3.003090 5.273473 1.393517 5.422901 6.673976 4.528688 6.778120 7.314502 0.000000 1.846548 5.650970 5.038249 1.319094 1.377338 3.659614 6.149624 4.247925 4.835467 6.462055 2.279370 7.364647 7.841186 4.079256 8.594721 8.801876 2.505725 0.000000 7.015336 4.593689 2.512393 6.556957 8.788655 4.184541 2.157282 4.888139 2.712300 3.410650 5.195872 1.094570 3.936951 6.391375 2.191850 3.457796 5.244090 7.430439 0.000000 8.964488 2.605995 5.813095 6.947463 9.243434 4.869914 3.455733 4.008838 4.686805 2.171416 6.320386 3.936259 1.093761 4.739188 3.461774 2.193203 7.370842 8.252580 5.030074 0.000000 6.537012 2.320471 5.811731 3.917274 5.717293 3.473682 4.653703 2.132275 4.607743 3.717514 4.193565 6.007109 4.474306 1.102052 6.509029 5.856607 5.583895 5.152096 6.801505 4.227730 0.000000 5.125299 3.139028 5.334869 2.559048 4.224679 2.959131 4.893008 2.159872 4.343042 4.403246 3.118149 6.297525 5.482298 1.101483 7.096772 6.747704 4.435248 3.680311 6.874651 5.506376 1.807198 0.000000 5.207961 3.101729 5.376585 2.593021 4.252215 2.991560 4.887004 2.159675 4.367478 4.371511 3.179323 6.289193 5.432955 1.102085 7.071109 6.704548 4.518704 3.729949 6.879506 5.442504 1.805428 1.756911 0.000000 9.374239 5.293393 4.929853 8.479173 10.831662 5.963905 3.444730 6.158292 4.699986 3.892582 7.249211 2.170842 3.444095 7.547840 1.094822 2.184573 7.575099 9.527611 2.535756 4.365077 7.602277 8.171161 8.146673 0.000000 2.536532 5.300061 2.099122 3.410845 4.907266 2.919524 4.254138 4.303795 2.807291 5.287163 2.225961 4.945529 6.631705 5.270009 6.343075 7.070552 1.085158 3.575108 4.573747 7.450011 6.264930 5.261469 5.349185 7.027682 0.000000 10.165541 4.563170 6.163431 8.627741 11.013629 6.213404 3.934003 5.826985 5.416902 3.415249 7.677463 3.440921 2.167376 6.906917 2.187401 1.095221 8.408778 9.854519 4.365398 2.528464 6.598510 7.630126 7.578783 2.513629 8.160773 0.000000 3.741362 6.526983 6.919718 2.626671 1.016997 5.110689 7.626539 5.196722 6.491157 7.618171 4.009644 8.956323 8.893106 4.404691 10.063306 10.033752 4.546351 2.065016 9.181755 9.077193 5.268750 3.862913 3.857154 11.068849 5.626153 11.020011 0.000000 2.937441 7.613737 7.034783 3.301997 1.014805 5.749846 8.246789 6.217509 6.923500 8.516976 4.373396 9.454132 9.876492 5.753235 10.691665 10.879864 4.353881 2.097572 9.478692 10.216933 6.731622 5.217548 5.252836 11.619733 5.329207 11.922731 1.757723 0.000000 C13H10N2O2S 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 0 248.21629999999988 AuxInfo=1/0/N:14,15,16,12,13,17,8,7,11,10,6,9,18,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.1/rA:28SOO1N2NC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s2s6;s3s6s7;s2s7;s4s6;s7;s10;s8;s12;s13s15;s1s11;s1s4s5;s12;s13;s14;s14;s14;s15;s17;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9831999 0.2077262 0.1717142 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44958 LenC2= 7694 LenP2D= 25273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.88D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 200 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1157.99026837893 -1157.10073856499 0.889529813941 -1157.83426104846 -0.733522483468 -1158.26174294995 -0.427481901492 -1158.28834162464 -0.026598674696 -1158.33325103443 -0.044909409789 -1158.34338494351 -0.010133909075 -1158.34487084390 -0.001485900391 -1158.34501415475 -0.000143310853 -1158.34504643445 -0.000032279700 -1158.34504932934 -0.000002894890 -1158.34499219576 0.000057133583 -1158.34499234890 -0.000000153140 -1158.34499233635 0.000000012549 -1158.34499253642 -0.000000200072 -1158.34499260868 -0.000000072258 -1158.34499261118 -0.000000002494 -1158.34499261134 -0.000000000161 -1158.34499261137 -0.000000000038 -1158.34499261138 -0.000000000002 -1158.34499261 20 1.153699818876e+03 -5.369481571008e+03 1.732262390606e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810786. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.09D-14 1.15D-09 XBig12= 7.20D+02 1.23D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.09D-14 1.15D-09 XBig12= 3.35D+02 2.58D+00. 84 vectors produced by pass 2 Test12= 1.09D-14 1.15D-09 XBig12= 2.13D+00 1.31D-01. 84 vectors produced by pass 3 Test12= 1.09D-14 1.15D-09 XBig12= 1.58D-03 3.69D-03. 74 vectors produced by pass 4 Test12= 1.09D-14 1.15D-09 XBig12= 3.53D-07 5.15D-05. 17 vectors produced by pass 5 Test12= 1.09D-14 1.15D-09 XBig12= 4.72D-11 7.29D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.15D-09 XBig12= 8.18D-15 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 429 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.488 3.402 194.557 -0.260 -0.673 71.333 521.524 57.067 531.940 -0.971 -2.974 109.664 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1765.800S 2017-05-27T00:55:40.000+02:00 -88.11401 -18.83929 -18.73546 -14.03294 -13.99288 -9.99988 -9.99607 -9.98566 -9.98282 -9.94575 -9.93142 -9.92652 -9.92595 -9.92383 -9.91800 -9.91712 -9.91488 -9.89695 -7.71559 -5.73749 -5.73327 -5.72670 -1.02435 -0.93052 -0.90045 -0.83528 -0.79703 -0.75253 -0.72385 -0.71402 -0.69862 -0.66770 -0.64337 -0.59348 -0.57549 -0.55443 -0.54339 -0.53286 -0.50609 -0.48783 -0.46892 -0.44490 -0.43919 -0.43048 -0.42197 -0.39991 -0.39192 -0.38320 -0.37862 -0.36754 -0.36667 -0.36015 -0.34660 -0.34469 -0.34375 -0.33110 -0.32511 -0.32112 -0.30054 -0.28865 -0.25403 -0.23903 -0.23703 -0.22603 -0.21386 -0.19525 -0.17569 -0.08993 -0.06460 -0.04071 -0.02732 -0.01701 0.01043 0.03192 0.05277 0.06667 0.07745 0.09987 0.10330 0.11475 0.12151 0.12563 0.13084 0.14091 0.14763 0.15391 0.16035 0.17605 0.18826 0.19288 0.20071 0.20859 0.21997 0.22580 0.23891 0.23951 0.24644 0.24986 0.26240 0.26911 0.27742 0.28356 0.29580 0.29940 0.30538 0.30644 0.31733 0.32172 0.32909 0.33733 0.34346 0.34809 0.35701 0.35789 0.36444 0.37608 0.38316 0.38538 0.39235 0.40008 0.40233 0.40523 0.42111 0.43153 0.43898 0.44505 0.45720 0.45913 0.47734 0.48507 0.49140 0.50386 0.51311 0.51666 0.53571 0.55226 0.56325 0.57578 0.58198 0.60229 0.61180 0.62950 0.64399 0.64552 0.65693 0.66531 0.69550 0.72146 0.73626 0.75133 0.75989 0.77467 0.79647 0.83124 0.84919 0.85571 0.88708 0.89503 0.90946 0.91228 0.92674 0.94478 0.96847 0.98329 0.99424 1.00831 1.03519 1.06852 1.08425 1.09595 1.09813 1.10843 1.14288 1.15254 1.19212 1.20066 1.21198 1.28597 1.29473 1.34594 1.35140 1.37562 1.46887 1.49264 1.70233 1.73214 5.09104 5.11581 5.20596 7.42310 22.27240 22.44279 22.45690 22.51951 22.55576 22.57590 22.60493 22.64098 22.66287 22.67931 22.70538 22.73955 22.77236 31.44700 31.56092 41.51584 41.57353 191.67926 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 N N C C C C C C C C C C C C C H H H H H H H H H H 0.227843 -0.269680 -0.283303 -0.068787 -0.568855 0.067460 0.193338 0.227515 0.107577 0.167877 0.285775 -0.359422 -0.349298 -0.760811 -0.246791 -0.208542 -0.688108 -0.226585 0.282472 0.260294 0.235973 0.258232 0.258375 0.234954 0.329639 0.235786 0.328596 0.328474 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 S O O N N C C C C C C C C C C C C C 0.227843 -0.269680 -0.283303 -0.068787 0.088216 0.067460 0.193338 0.227515 0.107577 0.167877 0.285775 -0.076951 -0.089004 -0.008231 -0.011837 0.027244 -0.358469 -0.226585 0.00000 -3.82388263e-01 1.46796227e+00 -3.21196552e-02 3.03487765e+02 3.40225157e+00 1.94557354e+02 -2.60491645e-01 -6.72863065e-01 7.13329001e+01 -3.0657 -0.0012 0.0015 0.0022 3.6754 6.8851 8.3154 48.3216 98.7509 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 5.3093 48.1627 98.7456 121.4411 135.4473 147.2351 156.7672 228.0793 246.1373 272.8157 277.7704 286.0448 296.8199 354.6523 360.4705 373.6499 394.9174 437.5816 438.5371 517.1268 526.5375 529.5933 555.0614 567.3710 574.7339 580.8268 629.1667 652.4637 658.2165 708.2487 756.2848 766.2178 782.3240 806.4473 808.6285 837.6167 881.3352 885.3536 955.8499 971.5037 1001.6070 1006.2781 1022.7256 1037.3972 1065.4453 1099.3919 1100.4182 1140.2572 1163.2250 1194.6068 1213.6607 1249.0264 1267.2892 1297.0183 1366.5459 1404.1801 1407.8998 1443.1095 1447.3235 1448.2358 1458.9121 1471.8391 1533.1598 1550.2422 1581.1364 1598.7058 1621.2926 1629.8539 3010.8963 3101.0737 3119.9437 3139.2424 3153.8662 3167.4459 3176.9063 3265.3356 3563.0046 3712.9808 4.5573 9.5792 3.9117 5.8144 1.7627 1.9565 5.1139 5.9531 5.9318 7.2813 5.2684 1.1696 3.7980 5.0434 4.9696 5.1927 1.2122 4.1227 4.7594 10.4746 3.8753 6.7353 4.4354 7.0831 5.6142 5.6348 5.8594 6.2022 6.2015 3.7121 8.5604 1.6485 1.3728 5.0032 2.8797 4.8302 1.4615 6.9519 3.0443 1.3631 1.3257 2.1641 1.9526 1.4876 2.1586 1.7956 2.1542 2.4790 1.1859 2.6052 3.4820 2.2174 3.4073 2.7219 5.6643 1.2671 7.3897 1.0527 1.7994 1.4860 3.6077 4.2313 10.5647 8.4504 1.9197 7.8937 7.2993 2.1653 1.0358 1.0962 1.1019 1.0862 1.0902 1.0954 1.1000 1.0959 1.0449 1.1048 0.0001 0.0131 0.0225 0.0505 0.0191 0.0250 0.0740 0.1825 0.2117 0.3193 0.2395 0.0564 0.1971 0.3737 0.3805 0.4271 0.1114 0.4651 0.5393 1.6504 0.6330 1.1130 0.8051 1.3434 1.0926 1.1200 1.3666 1.5556 1.5830 1.0971 2.8848 0.5702 0.4950 1.9171 1.1094 1.9967 0.6689 3.2106 1.6388 0.7580 0.7836 1.2911 1.2033 0.9433 1.4437 1.2787 1.5369 1.8990 0.9454 2.1905 3.0219 2.0381 3.2241 2.6978 6.2323 1.4720 8.6302 1.2917 2.2208 1.8364 4.5241 5.4006 14.6313 11.9654 2.8276 11.8869 11.3045 3.3889 5.5322 6.2110 6.3197 6.3067 6.3889 6.4748 6.5413 6.8844 7.8158 8.9736 0.4769 2.9971 2.1406 2.1763 0.1897 1.1798 0.0148 0.4863 3.9972 0.1672 0.2579 76.1928 7.4729 29.4526 10.1652 3.4503 228.7577 1.5911 0.8699 1.0154 1.8232 2.4672 0.0043 6.3097 13.9378 5.1224 16.5164 11.2831 3.7282 0.1585 92.4556 31.0876 115.3695 10.8457 9.5961 15.3207 0.1810 16.2208 7.5352 3.1541 0.4099 14.4837 7.5660 5.2366 3.0116 19.4812 13.2847 100.1417 13.9000 1.8677 84.5164 4.1694 68.5985 30.1124 193.9450 38.3820 9.2557 16.4345 58.7094 40.2753 18.7031 22.0955 86.6015 79.0025 48.6166 59.5229 26.6522 479.6590 7.9029 4.2994 16.4200 4.1402 7.7448 8.4769 21.2054 30.6210 108.6982 47.1145 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 -0.08 0.00 0.00 -0.09 0.00 0.00 -0.05 -0.01 0.00 0.13 -0.01 0.01 0.30 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 -0.12 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 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