Gaussian 09 GINC-KIMIK2021 CBGUSER 000230578 EM64L-G09RevD.01 4-Jan-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 268.2076999999998 0 1 AuxInfo=1/0/N:19,18,14,15,16,17,12,10,9,13,11,8,6,7,5,4,2,3,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1,18.1/rA:31SO1O1O1NN2N2NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;;s5;s4;s1;s5;s5;s7s10;s6s11;s1;s9;s9;s13s14;s13s15;s10;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27425.inp" -scrdir="/scratch/" chk=000230578.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 000230578 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 5 5 5 6 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 2 3 8 13 7 6 9 10 12 11 30 31 14 15 11 18 12 19 16 17 16 20 17 21 22 23 24 25 26 27 28 29 1.4479 1.4469 1.7176 1.7301 1.196 1.3914 1.4422 1.397 1.3533 1.4109 1.0177 1.0178 1.4057 1.4064 1.4167 1.4682 1.4548 1.4738 1.3976 1.399 1.3965 1.0889 1.395 1.0942 1.0976 1.0976 1.1007 1.1036 1.1121 1.1035 1.1013 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 2 2 2 3 3 8 6 6 9 5 4 1 1 30 5 5 14 5 5 11 7 7 10 6 6 11 1 1 16 9 9 16 9 9 17 13 13 14 13 13 15 10 10 10 24 24 25 12 12 12 27 27 28 1 1 1 1 1 1 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 8 13 8 13 13 9 10 10 12 11 30 31 31 14 15 15 11 18 18 10 12 12 11 19 19 16 17 17 16 20 20 17 21 21 14 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 121.5424 105.9117 108.903 106.0183 109.1704 103.8053 118.7728 111.4881 129.7269 106.8853 119.2232 118.3658 118.3943 109.1082 119.7039 119.2092 121.0869 105.8631 125.9792 128.1434 131.5404 122.2653 106.1873 109.5717 123.5201 126.9083 119.7965 119.918 120.2854 118.904 121.2264 119.8526 119.0541 120.2778 120.664 120.3985 120.1699 119.4306 120.2654 120.2326 119.497 113.6668 111.96 110.2054 107.9803 107.2019 105.3866 110.9149 112.6321 110.9305 107.7894 106.4576 107.8499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 13 13 2 2 3 3 8 8 9 10 6 6 10 10 6 6 9 9 5 5 4 4 5 5 15 15 5 5 14 14 5 5 18 18 5 5 5 11 11 11 7 7 10 10 6 6 6 11 11 11 1 1 17 17 1 1 16 16 9 9 20 20 9 9 21 21 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 8 8 8 13 13 13 13 13 13 6 6 9 9 9 9 10 10 10 10 12 12 11 11 14 14 14 14 15 15 15 15 11 11 11 11 18 18 18 18 18 18 12 12 12 12 19 19 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 30 31 30 31 30 31 16 17 16 17 16 17 12 12 14 15 14 15 11 18 11 18 11 19 10 12 16 20 16 20 17 21 17 21 7 12 7 12 24 25 26 24 25 26 6 19 6 19 27 28 29 27 28 29 14 22 14 22 15 23 15 23 13 22 13 22 13 23 13 23 -1.9 133.724 -132.275 3.349 112.7419 -111.6341 21.8109 -158.1083 156.5971 -23.322 -90.6807 89.4001 179.5557 0.7008 144.0754 -35.8891 -37.3099 142.7255 -0.4813 178.2289 -179.1763 -0.4661 -0.6255 179.4009 0.3431 179.2352 179.1351 -2.3701 -0.901 177.5937 -179.313 1.4207 0.7229 -178.5434 179.1105 0.0859 0.4376 -178.5869 -37.0428 85.6491 -157.3989 141.3795 -95.9285 21.0235 -178.7953 1.1771 0.3413 -179.6863 -121.0366 -0.1269 120.8719 58.9945 179.9042 -59.097 -179.7767 -0.1476 0.1421 179.7712 179.5935 0.4134 -0.3253 -179.5054 0.4626 -179.1692 -178.0533 2.3149 -0.1033 179.0829 179.1601 -1.6538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 186 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 8540 LenP2D= 27499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.72D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00413 0.00999 0.01073 0.01179 0.01295 0.01382 0.01502 0.01557 0.01629 0.01689 0.01796 0.01858 0.01937 0.02036 0.02083 0.02108 0.02112 0.02128 0.02136 0.02212 0.02308 0.03607 0.07303 0.07484 0.07552 0.07750 0.10696 0.10936 0.12940 0.13181 0.15762 0.15938 0.15992 0.15996 0.16000 0.16000 0.16003 0.16010 0.16038 0.16068 0.16164 0.18553 0.19259 0.19922 0.22004 0.23367 0.24584 0.24914 0.24944 0.24995 0.25004 0.25573 0.25792 0.26859 0.29578 0.31704 0.32687 0.33288 0.33301 0.33428 0.33548 0.33668 0.33950 0.33963 0.34373 0.35039 0.35210 0.35844 0.36420 0.37775 0.40160 0.40866 0.41597 0.42004 0.42856 0.44696 0.44947 0.45172 0.45971 0.46028 0.47437 0.48677 0.49054 0.51757 0.56028 0.97097 1.02559 RFO step: Lambda=-8.76471548D-07. 1 2 3 0.00213238 0.00000222 0.00000000 0.00000131 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 3.07819 3.07720 3.47642 3.55264 2.45630 2.70966 2.70467 2.61158 2.55227 2.67356 1.95315 1.95305 2.67932 2.68055 2.70032 2.83056 2.73796 2.83120 2.65014 2.65376 2.66391 2.06370 2.65988 2.06341 2.06790 2.06801 2.08423 2.09226 2.08082 2.08657 2.08157 2.08616 2.16243 1.85615 1.87361 1.86369 1.87422 1.80249 2.03836 1.96755 2.27691 1.82684 2.02424 1.88557 1.88903 1.97872 2.11215 2.06326 2.10756 1.83170 2.20416 2.24462 2.29957 2.11920 1.86392 1.93454 2.11776 2.23088 2.06186 2.06633 2.15484 2.08968 2.10867 2.08430 2.09030 2.07749 2.11537 2.06183 2.10348 2.11783 2.06197 2.10353 2.11731 1.95833 1.94659 1.89392 1.89254 1.92246 1.84685 1.93298 1.92393 1.93100 1.90332 1.86304 1.90837 0.11972 2.26872 -2.22026 -0.07126 2.08955 -2.04464 0.37465 -2.74889 2.73508 -0.38846 -1.58241 1.57724 3.13385 0.01845 2.59743 -0.52213 -0.57592 2.58771 -0.02091 3.04719 -3.13176 -0.06367 -0.00796 3.12806 0.07180 -3.10852 -3.14042 -0.03402 -0.02142 3.08497 3.13736 0.00350 0.01775 -3.11611 3.12199 0.01492 0.05621 -3.05086 -0.47053 1.65675 -2.59880 2.58015 -1.57575 0.45188 -3.11566 0.03197 -0.00424 -3.13980 -2.07270 0.03524 2.14822 1.06229 -3.11295 -0.99997 -3.12117 0.01045 0.00138 3.13300 3.11751 0.00481 -0.00499 -3.11769 0.01176 -3.11978 -3.09513 0.05652 -0.00459 3.10787 3.12910 -0.04162 -0.00015 -0.00013 -0.00015 0.00039 0.00021 0.00000 -0.00003 -0.00002 -0.00004 -0.00021 0.00004 0.00004 -0.00001 -0.00008 0.00000 -0.00003 0.00006 -0.00005 -0.00007 -0.00006 0.00006 -0.00001 0.00006 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00001 -0.00003 0.00003 -0.00013 0.00008 0.00005 -0.00004 -0.00009 0.00002 0.00003 -0.00004 0.00003 -0.00010 0.00007 -0.00005 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00002 -0.00007 -0.00006 0.00013 -0.00004 0.00001 0.00003 -0.00003 0.00002 0.00001 -0.00007 0.00005 0.00002 -0.00007 0.00005 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00003 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00020 0.00028 0.00047 0.00014 0.00001 0.00010 0.00008 0.00010 -0.00012 -0.00018 -0.00018 -0.00004 -0.00002 -0.00007 -0.00011 -0.00005 -0.00007 -0.00019 -0.00017 0.00006 -0.00003 0.00003 0.00001 0.00000 0.00000 -0.00005 -0.00004 0.00006 0.00000 -0.00003 -0.00003 -0.00004 -0.00017 0.00017 -0.00011 0.00022 -0.00008 0.00015 -0.00022 0.00007 0.00015 0.00011 -0.00026 -0.00024 -0.00038 -0.00012 0.00008 0.00005 0.00016 -0.00011 -0.00002 -0.00013 0.00014 0.00000 -0.00009 -0.00011 0.00020 -0.00016 -0.00012 0.00028 -0.00003 -0.00003 0.00006 -0.00001 0.00006 -0.00005 -0.00013 0.00015 -0.00002 -0.00015 0.00015 0.00001 0.00007 -0.00013 0.00014 0.00012 -0.00018 -0.00003 0.00002 0.00008 -0.00002 -0.00012 0.00008 -0.00005 0.00056 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0.00033 -0.00025 -0.00006 0.00027 -0.00006 0.00005 0.00003 0.00016 -0.00027 0.00012 -0.00028 -0.00023 0.00051 -0.00013 -0.00006 0.00018 -0.00013 0.00008 0.00005 -0.00031 0.00023 0.00008 -0.00028 0.00022 0.00005 -0.00001 0.00003 0.00012 0.00000 -0.00003 -0.00011 -0.00002 -0.00004 0.00012 -0.00014 0.00001 0.00006 0.00113 0.00116 0.00095 0.00098 0.00100 0.00104 0.00036 0.00035 0.00040 0.00040 0.00051 0.00050 -0.00086 -0.00043 -0.00155 -0.00039 -0.00206 -0.00090 0.00107 0.00061 0.00158 0.00111 -0.00041 0.00015 0.00026 0.00124 0.00083 0.00078 -0.00036 -0.00041 -0.00088 -0.00073 0.00028 0.00043 -0.00039 -0.00125 0.00011 -0.00076 0.00135 0.00136 0.00131 0.00075 0.00076 0.00072 0.00031 -0.00029 0.00107 0.00047 0.00206 0.00186 0.00199 0.00272 0.00252 0.00265 0.00003 0.00015 0.00003 0.00015 -0.00010 -0.00008 -0.00010 -0.00008 0.00020 0.00008 0.00026 0.00013 -0.00005 -0.00007 -0.00020 -0.00022 -0.00056 -0.00053 0.00052 0.00196 0.00040 -0.00003 -0.00002 0.00003 0.00009 -0.00038 -0.00006 -0.00007 -0.00008 -0.00018 -0.00011 -0.00015 0.00008 -0.00016 -0.00030 -0.00027 0.00014 0.00000 0.00013 0.00009 -0.00002 -0.00002 -0.00003 -0.00003 0.00006 0.00002 0.00000 -0.00003 0.00004 -0.00024 0.00013 0.00006 0.00016 -0.00022 -0.00023 0.00020 0.00001 -0.00019 0.00002 -0.00027 -0.00016 -0.00038 -0.00018 -0.00021 0.00038 -0.00009 -0.00017 0.00025 -0.00019 0.00019 0.00003 0.00007 -0.00038 0.00032 -0.00044 -0.00035 0.00079 -0.00016 -0.00008 0.00024 -0.00014 0.00014 0.00000 -0.00044 0.00038 0.00006 -0.00043 0.00037 0.00006 0.00006 -0.00010 0.00026 0.00011 -0.00021 -0.00013 0.00001 0.00004 0.00010 -0.00026 0.00009 0.00001 0.00170 0.00098 0.00177 0.00105 0.00166 0.00094 0.00037 0.00030 0.00065 0.00058 0.00068 0.00061 -0.00058 -0.00017 -0.00296 -0.00203 -0.00346 -0.00253 0.00090 0.00072 0.00140 0.00122 -0.00066 -0.00014 -0.00016 0.00093 0.00065 0.00063 -0.00031 -0.00033 -0.00067 -0.00057 0.00026 0.00036 -0.00027 -0.00124 -0.00006 -0.00103 0.00125 0.00136 0.00130 0.00100 0.00112 0.00106 0.00039 -0.00017 0.00123 0.00067 0.00287 0.00258 0.00268 0.00348 0.00319 0.00329 -0.00014 0.00006 -0.00008 0.00012 0.00009 -0.00004 0.00003 -0.00010 0.00021 0.00001 0.00023 0.00003 -0.00012 0.00002 -0.00022 -0.00008 3.07762 3.07667 3.47694 3.55460 2.45670 2.70963 2.70465 2.61161 2.55236 2.67318 1.95309 1.95298 2.67923 2.68036 2.70021 2.83041 2.73804 2.83105 2.64985 2.65349 2.66405 2.06370 2.66001 2.06350 2.06788 2.06799 2.08420 2.09223 2.08088 2.08659 2.08156 2.08612 2.16248 1.85591 1.87374 1.86375 1.87439 1.80227 2.03813 1.96775 2.27692 1.82665 2.02426 1.88530 1.88887 1.97834 2.11197 2.06305 2.10794 1.83161 2.20400 2.24487 2.29938 2.11938 1.86395 1.93460 2.11738 2.23119 2.06143 2.06598 2.15563 2.08952 2.10859 2.08454 2.09016 2.07763 2.11537 2.06140 2.10385 2.11789 2.06154 2.10391 2.11737 1.95839 1.94649 1.89418 1.89265 1.92225 1.84671 1.93299 1.92398 1.93110 1.90306 1.86313 1.90838 0.12142 2.26970 -2.21848 -0.07020 2.09121 -2.04370 0.37502 -2.74858 2.73573 -0.38788 -1.58172 1.57786 3.13327 0.01829 2.59447 -0.52416 -0.57938 2.58518 -0.02000 3.04791 -3.13037 -0.06245 -0.00862 3.12792 0.07164 -3.10760 -3.13977 -0.03339 -0.02174 3.08465 3.13669 0.00293 0.01801 -3.11575 3.12172 0.01368 0.05615 -3.05189 -0.46929 1.65812 -2.59750 2.58115 -1.57463 0.45294 -3.11527 0.03179 -0.00301 -3.13913 -2.06984 0.03782 2.15091 1.06577 -3.10976 -0.99667 -3.12131 0.01051 0.00130 3.13312 3.11760 0.00477 -0.00496 -3.11779 0.01197 -3.11976 -3.09490 0.05655 -0.00470 3.10789 3.12889 -0.04170 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000387 0.000054 0.007301 0.002133 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.223805e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 5 5 5 6 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 2 3 8 13 7 6 9 10 12 11 30 31 14 15 11 18 12 19 16 17 16 20 17 21 22 23 24 25 26 27 28 29 1.6289 1.6284 1.8396 1.88 1.2998 1.4339 1.4313 1.382 1.3506 1.4148 1.0336 1.0335 1.4178 1.4185 1.4289 1.4979 1.4489 1.4982 1.4024 1.4043 1.4097 1.0921 1.4075 1.0919 1.0943 1.0943 1.1029 1.1072 1.1011 1.1042 1.1015 1.1039 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 2 2 2 3 3 8 6 6 9 5 4 1 1 30 5 5 14 5 5 11 7 7 10 6 6 11 1 1 16 9 9 16 9 9 17 13 13 14 13 13 15 10 10 10 24 24 25 12 12 12 27 27 28 1 1 1 1 1 1 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 8 13 8 13 13 9 10 10 12 11 30 31 31 14 15 15 11 18 18 10 12 12 11 19 19 16 17 17 16 20 20 17 21 21 14 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 123.8984 106.3497 107.35 106.7816 107.385 103.2752 116.7892 112.7321 130.4575 104.6703 115.9804 108.035 108.2334 113.3724 121.0175 118.216 120.7542 104.9489 126.2893 128.6075 131.7556 121.421 106.7949 110.8408 121.3386 127.8197 118.1361 118.3917 123.4634 119.73 120.8179 119.4217 119.7653 119.0316 121.2016 118.1344 120.5204 121.3427 118.1425 120.5236 121.3127 112.2041 111.5312 108.5139 108.4344 110.1488 105.8165 110.7515 110.2333 110.638 109.052 106.7441 109.3417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2 2 3 3 13 13 2 2 3 3 8 8 9 10 6 6 10 10 6 6 9 9 5 5 4 4 5 5 15 15 5 5 14 14 5 5 18 18 5 5 5 11 11 11 7 7 10 10 6 6 6 11 11 11 1 1 17 17 1 1 16 16 9 9 20 20 9 9 21 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 8 8 8 8 8 8 13 13 13 13 13 13 6 6 9 9 9 9 10 10 10 10 12 12 11 11 14 14 14 14 15 15 15 15 11 11 11 11 18 18 18 18 18 18 12 12 12 12 19 19 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 30 31 30 31 30 31 16 17 16 17 16 17 12 12 14 15 14 15 11 18 11 18 11 19 10 12 16 20 16 20 17 21 17 21 7 12 7 12 24 25 26 24 25 26 6 19 6 19 27 28 29 27 28 29 14 22 14 22 15 23 15 23 13 22 13 22 13 23 13 6.8597 129.9883 -127.2113 -4.0826 119.7222 -117.1492 21.4657 -157.4996 156.7083 -22.257 -90.6653 90.3694 179.5563 1.0572 148.8215 -29.9158 -32.9979 148.2647 -1.1979 174.5912 -179.4369 -3.6478 -0.4559 179.2246 4.1138 -178.1052 -179.9327 -1.9494 -1.2274 176.7558 179.7577 0.2006 1.0169 -178.5402 178.877 0.8548 3.2207 -174.8014 -26.9596 94.925 -148.9001 147.8316 -90.2838 25.8911 -178.514 1.8315 -0.2429 -179.8975 -118.7572 2.0189 123.0841 60.8647 -178.3591 -57.294 -178.8301 0.5985 0.0788 179.5074 178.6203 0.2759 -0.2859 -178.6304 0.6737 -178.75 -177.3379 3.2385 -0.2627 178.068 179.2845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2076999999998 AuxInfo=1/0/N:19,18,14,15,16,17,12,10,9,13,11,8,6,7,5,4,2,3,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1,18.1/rA:31SO1O1O1NN2N2NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;;s5;s4;s1;s5;s5;s7s10;s6s11;s1;s9;s9;s13s14;s13s15;s10;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.447912 0.000000 1.446918 2.526250 0.000000 9.787571 10.037216 10.475340 0.000000 5.955415 6.565666 6.570464 4.234357 0.000000 6.739476 7.545502 7.214102 4.543822 1.391390 0.000000 9.486646 9.900128 10.112071 1.195979 3.637924 3.629511 0.000000 1.717560 2.531806 2.532809 10.567312 6.591124 7.181359 10.166005 0.000000 4.513312 5.164321 5.171259 5.504479 1.442197 2.438782 5.032487 5.204248 0.000000 6.929189 7.323855 7.614337 2.934309 1.396986 2.304682 2.578495 7.678736 2.570379 0.000000 8.157869 8.655185 8.769218 2.251341 2.245124 2.294943 1.410876 8.804294 3.665044 1.416709 0.000000 8.006660 8.724411 8.503953 3.584861 2.204779 1.353250 2.509689 8.484939 3.562617 2.296237 1.454815 0.000000 1.730088 2.590896 2.594385 8.118014 4.225392 5.045889 7.772078 2.713185 2.783250 5.228667 6.432777 6.290711 0.000000 4.013322 4.319825 4.990533 5.906987 2.462723 3.643824 5.665519 4.717323 1.405690 3.122329 4.418302 4.618434 2.424596 0.000000 4.013150 4.988349 4.330993 6.598556 2.457154 2.898065 6.009022 4.709019 1.406421 3.726821 4.620006 4.183422 2.422976 2.448586 0.000000 2.711011 2.938670 3.845720 7.262660 3.733643 4.796954 7.047873 3.512135 2.413249 4.486252 5.788832 5.896034 1.397602 1.396487 2.806983 0.000000 2.713856 3.849903 2.953310 7.830325 3.730008 4.262734 7.323978 3.501829 2.414494 4.922410 5.942461 5.564248 1.399047 2.809795 1.395035 2.425445 0.000000 6.943302 7.052386 7.727688 3.044852 2.552859 3.719042 3.260632 7.859385 3.182277 1.468190 2.594608 3.736135 5.368933 3.164660 4.435860 4.403642 5.382631 0.000000 9.216701 10.034104 9.628512 4.287728 3.628410 2.491213 3.093199 9.575126 4.901425 3.731725 2.619889 1.473804 7.533743 6.012985 5.313134 7.246416 6.681441 5.129910 0.000000 4.867223 4.935690 5.950694 5.392822 2.704380 3.955044 5.304399 5.495721 2.179140 2.911757 4.212607 4.678729 3.408864 1.088882 3.439350 2.156309 3.898286 2.655682 6.094539 0.000000 4.881821 5.961830 4.965245 6.645390 2.680465 2.627981 5.917373 5.502330 2.174164 3.960680 4.561362 3.867881 3.418511 3.437968 1.094168 3.901039 2.168008 4.903154 4.788013 4.342550 0.000000 2.862744 2.558658 4.182610 7.787822 4.618434 5.747505 7.699802 3.574399 3.408839 5.183022 6.524989 6.769606 2.167919 2.158983 3.904561 1.097594 3.420601 4.854828 8.144332 2.478148 4.998632 0.000000 2.868077 4.193221 2.582040 8.713061 4.612830 4.939678 8.145780 3.558856 3.410165 5.845995 6.766281 6.248386 2.169879 3.907347 2.158388 3.420775 1.097583 6.375458 7.231414 4.995861 2.493679 4.327625 0.000000 6.245521 6.288694 6.966255 3.988877 2.816360 4.116692 4.200282 7.339217 2.998162 2.159732 3.430626 4.391826 4.766821 2.848432 4.105271 3.871518 4.864479 1.100674 5.826875 2.549544 4.676321 4.305240 5.830173 0.000000 7.003960 6.976062 7.959039 3.441678 3.073894 4.243847 3.753393 7.783056 3.539672 2.141366 3.181146 4.291278 5.501130 3.147374 4.908616 4.339079 5.734833 1.103627 5.655774 2.309879 5.511448 4.589787 6.792797 1.783095 0.000000 7.958467 8.019933 8.687864 2.373098 3.419178 4.397401 2.933458 8.939817 4.210393 2.126095 2.756442 4.110293 6.409282 4.265833 5.387661 5.468809 6.375596 1.112117 5.360161 3.733450 5.739790 5.876819 7.326412 1.781097 1.762416 0.000000 9.881596 10.635801 10.404261 4.256584 4.234923 3.220712 3.106082 10.140839 5.539886 4.161818 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AuxInfo=1/0/N:19,18,14,15,16,17,12,10,9,13,11,8,6,7,5,4,2,3,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1,18.1/rA:31SO1O1O1NN2N2NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;;s5;s4;s1;s5;s5;s7s10;s6s11;s1;s9;s9;s13s14;s13s15;s10;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628907 0.000000 1.628385 2.874661 0.000000 9.936213 10.194433 10.697177 0.000000 6.084737 6.749981 6.738787 4.232661 0.000000 6.835243 7.735548 7.299765 4.603723 1.433891 0.000000 9.634066 10.095756 10.293439 1.299819 3.626918 3.634589 0.000000 1.839641 2.779334 2.786710 10.729190 6.772550 7.335161 10.336293 0.000000 4.653801 5.361132 5.364261 5.493063 1.431250 2.440177 5.019545 5.404103 0.000000 7.072726 7.501060 7.815915 2.938684 1.381987 2.344657 2.595414 7.855384 2.554469 0.000000 8.286675 8.837740 8.929829 2.302676 2.229486 2.305587 1.414786 8.965232 3.643834 1.428949 0.000000 8.101871 8.901437 8.595512 3.645100 2.204791 1.350605 2.497615 8.629676 3.541097 2.310315 1.448866 0.000000 1.879975 2.830909 2.831136 8.117525 4.205081 5.000186 7.766661 2.916661 2.774131 5.222328 6.410582 6.240858 0.000000 4.139881 4.474619 5.209038 5.899683 2.479939 3.696180 5.696371 4.899291 1.417833 3.129545 4.438780 4.647513 2.412117 0.000000 4.141734 5.210183 4.481354 6.615945 2.445470 2.824837 5.987212 4.900512 1.418483 3.727686 4.588194 4.115520 2.412031 2.465603 0.000000 2.826228 3.087229 4.079517 7.279349 3.762157 4.838987 7.095389 3.683791 2.445361 4.514744 5.821724 5.923752 1.402395 1.409678 2.842386 0.000000 2.831445 4.085912 3.097476 7.871451 3.737850 4.206956 7.330027 3.685426 2.444522 4.948144 5.935101 5.512896 1.404310 2.842361 1.407548 2.471976 0.000000 7.127257 7.231329 7.998077 3.022045 2.569794 3.788537 3.308365 8.075308 3.200254 1.497866 2.637538 3.777376 5.411496 3.185060 4.488793 4.455109 5.465937 0.000000 9.298248 10.218937 9.675496 4.399615 3.650508 2.484666 3.105421 9.705020 4.894333 3.773711 2.646865 1.498207 7.478938 6.063299 5.234151 7.286958 6.608631 5.199963 0.000000 4.992348 5.062638 6.181160 5.367253 2.730388 4.045587 5.352550 5.667896 2.188457 2.917914 4.252251 4.743140 3.403393 1.092065 3.457279 2.166164 3.933760 2.645855 6.191953 0.000000 5.014362 6.194941 5.095124 6.644942 2.642900 2.485732 5.850374 5.698351 2.169713 3.935352 4.488086 3.744285 3.415372 3.445125 1.091909 3.933914 2.183084 4.934610 4.641019 4.347374 0.000000 2.933205 2.626943 4.402812 7.822527 4.663304 5.815150 7.781729 3.702590 3.447215 5.233105 6.587458 6.826836 2.173218 2.188478 3.936365 1.094288 3.454871 4.923296 8.219193 2.515956 5.028041 0.000000 2.941315 4.412150 2.641531 8.770737 4.629015 4.877559 8.154243 3.711759 3.446230 5.880333 6.762653 6.194092 2.175023 3.936259 2.186283 3.454567 1.094342 6.467029 7.143337 5.027758 2.542249 4.343739 0.000000 6.341846 6.361971 7.178146 4.038140 2.779034 4.137673 4.285050 7.460404 2.935872 2.169948 3.477837 4.411770 4.727616 2.729047 4.115527 3.800616 4.895501 1.102925 5.879788 2.362458 4.695721 4.234380 5.882695 0.000000 7.323975 7.290363 8.376773 3.270757 3.147808 4.357046 3.718210 8.115779 3.658579 2.164887 3.183670 4.334822 5.676350 3.307666 5.051145 4.532392 5.928432 1.107177 5.719675 2.454058 5.609374 4.813893 6.986719 1.792923 0.000000 8.096977 8.158702 8.890962 2.404219 3.380470 4.406691 3.000306 9.126312 4.171407 2.122147 2.782489 4.108750 6.404239 4.256823 5.369191 5.489562 6.393087 1.101121 5.393323 3.726282 5.690608 5.930852 7.347265 1.807089 1.761499 0.000000 9.950945 10.817664 10.447182 4.393977 4.248002 3.203232 3.150773 10.232330 5.521482 4.210868 2.990274 2.153152 8.125627 6.552532 6.004989 7.815908 7.358748 5.565329 1.104164 6.541776 5.512811 8.680222 7.950666 6.374792 5.904263 5.734597 0.000000 9.096811 10.161687 9.358668 5.453346 3.966177 2.584677 4.170008 9.396047 4.996250 4.426576 3.521716 2.144635 7.355543 6.255754 5.058471 7.351200 6.357856 5.909793 1.101518 6.544161 4.326158 8.337497 6.755244 6.466942 6.445776 6.225021 1.796261 0.000000 9.970756 10.870427 10.254480 4.350839 4.265690 3.225816 3.083560 10.515917 5.545461 4.201628 2.967168 2.151564 8.151347 6.741715 5.848907 7.978956 7.236278 5.516699 1.103947 6.863050 5.187490 8.920101 7.728164 6.190075 6.149881 5.509421 1.772067 1.799314 0.000000 2.372732 2.685791 3.487897 11.196923 7.406736 8.070894 10.893432 1.033563 6.046843 8.393058 9.557581 9.325685 3.579368 5.336835 5.718943 4.061357 4.553100 8.478227 10.450220 5.963001 6.585964 3.796712 4.680864 7.851928 8.407411 9.533724 10.921759 10.198466 11.282166 0.000000 2.375331 3.500164 2.697177 11.446060 7.370458 7.790031 10.972761 1.033507 6.020534 8.535167 9.577562 9.118146 3.561344 5.698162 5.308226 4.537369 4.035503 8.857867 10.099557 6.541054 5.965421 4.666789 3.777684 8.243301 8.969644 9.895763 10.665946 9.690159 10.896857 1.727399 0.000000 0.9608093 0.1325993 0.1214324 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= 211 211 211 211 211 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 8478 LenP2D= 27211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.39D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 210 210 210 210 210 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1266.99854568914 -1267.15412302879 -0.155577339649 -1266.79382920231 0.360293826479 -1265.76434879979 1.029480402517 -1265.76440759312 -0.000058793329 -1263.89996321684 1.864444376279 -1265.30847571510 -1.408512498255 -1262.04657456396 3.261901151139 -1267.42131063778 -5.374736073820 -1267.36537698583 0.055933651947 -1267.55860126229 -0.193224276460 -1267.59431951123 -0.035718248941 -1267.60319450235 -0.008874991116 -1267.60407913577 -0.000884633424 -1267.60420638074 -0.000127244973 -1267.60422564422 -0.000019263482 -1267.60422608615 -0.000000441922 -1267.60422634568 -0.000000259530 -1267.60422641579 -0.000000070116 -1267.60422642039 -0.000000004598 -1267.60422642196 -0.000000001568 -1267.60422642208 -0.000000000124 -1267.60422642210 -0.000000000018 -1267.60422642213 -0.000000000025 -1267.60422642 24 1.264588699850e+03 -6.008865120344e+03 1.959609619088e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.10475871e-01 -5.54698721e-01 -1.06760543e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.049916967 -0.051092078 -0.090557277 0.045230715 0.177712022 -0.016135624 0.061106300 -0.105421910 0.139613587 -0.017829788 0.132237984 0.020969587 -0.004159942 0.018241329 0.001821701 -0.003325807 -0.026298461 -0.002151022 0.000058594 -0.129571980 -0.020066292 0.016128019 -0.020567607 -0.039057149 -0.018866208 0.000319734 0.000526191 0.005761065 -0.009325546 -0.001614713 0.018551244 -0.011750032 -0.002829546 0.009720018 0.017985191 0.003109958 -0.056986923 -0.003823089 -0.001559562 -0.001446935 0.001579002 -0.000196062 -0.005446294 -0.006326035 0.001670037 0.006316411 0.013963873 -0.007083650 0.007223715 -0.012575853 0.006010442 -0.003180635 0.023079914 0.009201344 -0.009474172 -0.013372906 -0.002153404 -0.001115669 0.000888589 -0.000794292 -0.001018884 0.001985287 -0.000886467 0.000628539 -0.001731355 0.001102048 0.000265068 0.002071320 -0.000458648 0.004093320 -0.001476167 -0.000635705 0.001020411 0.001742371 -0.001950414 0.003583128 -0.005103939 -0.003799607 -0.000951570 0.000903517 -0.000102419 0.003291673 0.001046219 0.000149982 -0.000971689 0.000940758 0.000471965 -0.004610204 0.012866541 -0.002260311 -0.003676529 -0.009126695 0.009645323 0.177712022 0.036939640 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1267.68654579972 -1267.68656756633 -0.000021766611 -1267.68655516123 0.000012405100 -1267.68656955331 -0.000014392078 -1267.68657007046 -0.000000517150 -1267.68657008704 -0.000000016584 -1267.68657009568 -0.000000008633 -1267.68657009729 -0.000000001618 -1267.68657009737 -0.000000000080 -1267.68657009737 0.000000000006 -1267.68657009737 0.000000000003 -1267.68657010 11 1.262736843838e+03 -5.933107885862e+03 1.923229514585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74104 1.22736 0.97784 1.00505 1.14673 0.58389 1.79827 1.79679 1.79556 0.20926 0.20791 0.20958 0.71321 0.70962 0.67894 0.52298 0.29467 0.43104 1.13287 0.85889 0.98049 1.01391 1.22319 0.82570 1.21125 0.49783 0.28815 0.50326 1.13287 0.85889 0.98073 1.01405 1.21268 1.03553 1.01134 0.49152 0.41524 0.38022 1.13274 0.85892 0.98936 0.93672 1.40891 0.94213 0.92901 0.49242 0.20374 0.35983 1.15930 0.83087 0.83570 0.75595 0.98758 0.94416 1.11185 0.14631 0.11369 0.41271 1.16011 0.82988 0.91213 0.84423 0.97648 0.90210 0.93056 0.08455 0.12887 0.30910 1.16028 0.82965 0.94401 0.80849 1.07200 0.94013 0.72248 0.23461 0.01065 0.23025 1.15964 0.83077 0.85683 0.86336 1.12515 0.95715 0.89695 0.50188 0.23094 0.29432 1.17438 0.81410 0.76877 0.31015 0.80397 0.93715 0.83626 -0.06928 -0.12339 0.10564 1.17442 0.81403 0.76839 0.29967 0.86438 0.89892 0.78009 -0.03145 -0.09447 0.16356 1.17430 0.81387 0.75610 0.47566 0.85735 0.89669 0.86449 0.10055 0.03177 0.25848 1.17443 0.81397 0.77707 0.33423 0.87170 0.92423 0.75882 -0.02455 -0.01495 0.20211 1.17445 0.81389 0.75180 0.59040 0.77996 0.93057 0.86193 -0.07349 0.03351 0.19630 1.17435 0.81405 0.75307 0.54561 0.92175 0.90208 0.80158 0.04498 0.15033 0.21775 1.17437 0.81403 0.75594 0.55939 0.92079 0.91191 0.78401 0.05537 0.16121 0.21046 1.17437 0.81403 0.75388 0.56157 0.92062 0.91347 0.78283 -0.00871 0.13020 0.18734 1.17438 0.81403 0.75505 0.55474 0.92644 0.90409 0.78462 -0.00296 0.11011 0.19270 1.17414 0.81433 0.72406 0.71949 0.96552 0.85307 0.93388 0.23162 0.13115 0.22157 1.17415 0.81436 0.72541 0.71110 0.91692 0.89177 0.93927 0.18196 0.17555 0.21565 0.51401 0.21565 0.50718 0.19798 0.50600 0.20697 0.50596 0.20587 0.50723 0.24534 0.50238 0.24721 0.49971 0.20793 0.50454 0.24592 0.50666 0.25256 0.50436 0.24479 0.48513 0.17563 0.48525 0.17626 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H 0.950263 -0.535535 -0.533077 -0.253774 -0.298108 -0.078016 0.047465 -0.717002 0.442255 0.362462 -0.229252 0.182928 -0.059313 -0.325552 -0.347466 -0.229606 -0.213199 -0.768827 -0.746143 0.270347 0.294838 0.287032 0.288171 0.247425 0.250404 0.292362 0.249545 0.240786 0.250848 0.339246 0.338493 0.00000 4.94418754e-01 -6.17581991e-01 -1.03514881e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2567 -1.5697 -2.6311 3.3115 -151.7119 -115.2364 -118.9237 2.2596 -16.7894 -2.6717 -23.0879 13.3876 9.7003 2.2596 -16.7894 -2.6717 19.7625 -11.3666 6.5633 -50.4248 -131.8965 -120.6026 -46.1444 10.4798 0.2793 4.4236 -10235.9841 -1223.2104 -353.6292 105.7025 -600.8888 -6.4988 -14.1860 22.8602 -4.9201 -1860.5738 -1539.8071 -258.6396 57.6739 2.1008 25.4005 0 -1267.6865701 5.957E-9 1.169E-4 -17.1652844,9.9533574,7.211927,1.6799804,-12.4824875,-1.9863719 C01 [X(C11H12N4O3S1)] 0.4944188 -0.617582 -1.0351488 @ 0.000552091 0.000021172 -0.000000589 -0.000066730 -0.000135407 -0.000018002 -0.000061215 0.000068498 -0.000094641 0.000009432 0.000207881 0.000000960 -0.000094075 0.000029483 -0.000011086 0.000037010 -0.000063084 -0.000032056 0.000179568 -0.000313765 -0.000015894 -0.000156985 0.000099325 0.000156934 0.000109611 -0.000013844 0.000118556 0.000037292 0.000076115 -0.000040051 -0.000182468 0.000121611 0.000123710 0.000007000 -0.000045645 -0.000087634 -0.000649358 -0.000031184 -0.000010751 -0.000085545 -0.000000705 -0.000031074 -0.000155428 0.000044136 -0.000041448 0.000204758 0.000016019 -0.000006417 0.000199605 -0.000006814 0.000008337 -0.000003115 -0.000075022 -0.000021929 0.000059087 0.000048246 0.000043741 -0.000001453 -0.000017580 -0.000000680 -0.000009789 -0.000018969 0.000008261 -0.000013772 -0.000000892 -0.000001264 -0.000016161 -0.000000275 0.000002840 -0.000002488 0.000011761 0.000005406 -0.000015833 0.000018724 0.000001286 0.000009518 0.000014575 0.000000138 0.000013273 -0.000021873 -0.000022999 -0.000006019 -0.000010433 0.000007230 -0.000019112 0.000000457 -0.000013664 0.000072204 0.000001039 -0.000012657 0.000049094 -0.000023552 -0.000014566 268.2076999999998 AuxInfo=1/0/N:19,18,14,15,16,17,12,10,9,13,11,8,6,7,5,4,2,3,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1,18.1/rA:31SO1O1O1NN2N2NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;;s5;s4;s1;s5;s5;s7s10;s6s11;s1;s9;s9;s13s14;s13s15;s10;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000230578 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H12N4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.2076999999998 0 1 AuxInfo=1/0/N:19,18,14,15,16,17,12,10,9,13,11,8,6,7,5,4,2,3,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1,18.1/rA:31SO1O1O1NN2N2NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;;s5;s4;s1;s5;s5;s7s10;s6s11;s1;s9;s9;s13s14;s13s15;s10;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28100.inp" -scrdir="/scratch/" chk=000230578-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 000230578 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000648 0.000118 0.057225 0.014697 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.251836e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1479.4549246581 222 516 222 73 73 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2076999999998 AuxInfo=1/0/N:19,18,14,15,16,17,12,10,9,13,11,8,6,7,5,4,2,3,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1,18.1/rA:31SO1O1O1NN2N2NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;;s5;s4;s1;s5;s5;s7s10;s6s11;s1;s9;s9;s13s14;s13s15;s10;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628907 0.000000 1.628385 2.874661 0.000000 9.936213 10.194434 10.697178 0.000000 6.084738 6.749982 6.738788 4.232661 0.000000 6.835243 7.735549 7.299765 4.603723 1.433891 0.000000 9.634066 10.095756 10.293440 1.299819 3.626918 3.634588 0.000000 1.839641 2.779334 2.786710 10.729190 6.772550 7.335161 10.336292 0.000000 4.653802 5.361133 5.364262 5.493063 1.431251 2.440177 5.019545 5.404102 0.000000 7.072725 7.501060 7.815915 2.938684 1.381987 2.344657 2.595414 7.855384 2.554468 0.000000 8.286675 8.837741 8.929829 2.302676 2.229485 2.305586 1.414786 8.965232 3.643833 1.428950 0.000000 8.101871 8.901438 8.595512 3.645101 2.204790 1.350605 2.497615 8.629676 3.541097 2.310315 1.448866 0.000000 1.879975 2.830909 2.831137 8.117525 4.205082 5.000187 7.766661 2.916660 2.774131 5.222327 6.410582 6.240858 0.000000 4.139881 4.474619 5.209038 5.899683 2.479939 3.696181 5.696371 4.899290 1.417833 3.129545 4.438780 4.647513 2.412116 0.000000 4.141734 5.210184 4.481354 6.615945 2.445470 2.824837 5.987212 4.900513 1.418483 3.727685 4.588194 4.115519 2.412032 2.465602 0.000000 2.826228 3.087230 4.079518 7.279349 3.762156 4.838986 7.095389 3.683791 2.445361 4.514743 5.821723 5.923751 1.402394 1.409677 2.842386 0.000000 2.831445 4.085912 3.097476 7.871451 3.737851 4.206957 7.330027 3.685426 2.444522 4.948144 5.935101 5.512896 1.404310 2.842361 1.407548 2.471975 0.000000 7.127258 7.231330 7.998078 3.022045 2.569794 3.788537 3.308364 8.075308 3.200255 1.497866 2.637539 3.777376 5.411496 3.185060 4.488793 4.455110 5.465938 0.000000 9.298248 10.218937 9.675497 4.399616 3.650508 2.484666 3.105421 9.705020 4.894333 3.773712 2.646865 1.498207 7.478938 6.063300 5.234151 7.286957 6.608631 5.199964 0.000000 4.992348 5.062639 6.181161 5.367253 2.730388 4.045587 5.352549 5.667896 2.188458 2.917914 4.252251 4.743141 3.403393 1.092066 3.457279 2.166164 3.933761 2.645855 6.191953 0.000000 5.014363 6.194942 5.095124 6.644943 2.642901 2.485733 5.850374 5.698352 2.169713 3.935352 4.488086 3.744285 3.415373 3.445126 1.091910 3.933914 2.183085 4.934611 4.641019 4.347375 0.000000 2.933205 2.626943 4.402813 7.822527 4.663304 5.815150 7.781729 3.702590 3.447215 5.233104 6.587458 6.826836 2.173218 2.188477 3.936365 1.094288 3.454871 4.923296 8.219193 2.515956 5.028042 0.000000 2.941315 4.412150 2.641531 8.770738 4.629015 4.877559 8.154243 3.711759 3.446230 5.880333 6.762653 6.194092 2.175023 3.936259 2.186283 3.454566 1.094342 6.467029 7.143337 5.027758 2.542250 4.343739 0.000000 6.341847 6.361972 7.178147 4.038140 2.779035 4.137673 4.285050 7.460404 2.935873 2.169948 3.477837 4.411771 4.727616 2.729047 4.115527 3.800616 4.895502 1.102925 5.879789 2.362459 4.695722 4.234380 5.882695 0.000000 7.323975 7.290364 8.376773 3.270756 3.147808 4.357045 3.718209 8.115779 3.658579 2.164887 3.183670 4.334822 5.676350 3.307666 5.051145 4.532392 5.928432 1.107177 5.719675 2.454058 5.609374 4.813893 6.986719 1.792924 0.000000 8.096977 8.158703 8.890962 2.404220 3.380470 4.406690 3.000306 9.126312 4.171408 2.122148 2.782490 4.108750 6.404239 4.256823 5.369190 5.489562 6.393087 1.101121 5.393324 3.726282 5.690608 5.930852 7.347264 1.807089 1.761499 0.000000 9.950946 10.817664 10.447183 4.393977 4.248001 3.203232 3.150773 10.232330 5.521482 4.210868 2.990274 2.153152 8.125627 6.552532 6.004989 7.815907 7.358748 5.565329 1.104164 6.541776 5.512811 8.680222 7.950666 6.374792 5.904262 5.734597 0.000000 9.096811 10.161687 9.358668 5.453346 3.966177 2.584677 4.170009 9.396047 4.996250 4.426577 3.521715 2.144635 7.355543 6.255754 5.058471 7.351199 6.357856 5.909794 1.101518 6.544161 4.326157 8.337497 6.755244 6.466942 6.445776 6.225021 1.796261 0.000000 9.970756 10.870428 10.254480 4.350839 4.265690 3.225816 3.083561 10.515917 5.545461 4.201629 2.967168 2.151564 8.151347 6.741715 5.848907 7.978956 7.236278 5.516700 1.103947 6.863050 5.187490 8.920102 7.728164 6.190075 6.149881 5.509422 1.772067 1.799314 0.000000 2.372732 2.685791 3.487896 11.196923 7.406737 8.070895 10.893432 1.033563 6.046843 8.393058 9.557581 9.325685 3.579368 5.336835 5.718944 4.061357 4.553100 8.478228 10.450220 5.963001 6.585965 3.796713 4.680864 7.851928 8.407411 9.533724 10.921760 10.198467 11.282167 0.000000 2.375331 3.500164 2.697177 11.446060 7.370458 7.790030 10.972761 1.033507 6.020533 8.535167 9.577561 9.118145 3.561344 5.698161 5.308226 4.537369 4.035502 8.857867 10.099557 6.541054 5.965421 4.666789 3.777684 8.243301 8.969643 9.895763 10.665946 9.690159 10.896857 1.727400 0.000000 C11H12N4O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2076999999998 AuxInfo=1/0/N:19,18,14,15,16,17,12,10,9,13,11,8,6,7,5,4,2,3,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1,18.1/rA:31SO1O1O1NN2N2NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;s1;;;s5;s4;s1;s5;s5;s7s10;s6s11;s1;s9;s9;s13s14;s13s15;s10;s12;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9608092 0.1325993 0.1214324 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= 10153 NPrTT= 51794 LenC2= 8478 LenP2D= 27211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.39D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 210 210 210 210 210 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1267.02147735561 -1267.07528027422 -0.053802918619 -1265.41397711945 1.661303154778 -1265.37067543322 0.043301686227 -1265.37072196897 -0.000046535747 -1260.61949179568 4.751230173289 -1261.42326582021 -0.803774024533 -1244.72762236506 16.695643455155 -1265.75764575005 -21.030023384999 -1266.77320096282 -1.015555212764 -1267.61821418402 -0.845013221196 -1267.60177419599 0.016439988021 -1267.62526835151 -0.023494155515 -1267.68427169903 -0.059003347518 -1267.68634962857 -0.002077929542 -1267.68651583963 -0.000166211056 -1267.68656858412 -0.000052744496 -1267.68657450326 -0.000005919133 -1267.68657546386 -0.000000960604 -1267.68657554839 -0.000000084535 -1267.68657561308 -0.000000064684 -1267.68657566089 -0.000000047808 -1267.68657571022 -0.000000049330 -1267.68657571756 -0.000000007344 -1267.68657571787 -0.000000000310 -1267.68657571795 -0.000000000078 -1267.68657571799 -0.000000000041 -1267.68657572 27 1.262736817975e+03 -5.933107780508e+03 1.923229462157e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921915. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.13D-14 1.04D-09 XBig12= 8.72D+02 1.92D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.13D-14 1.04D-09 XBig12= 3.97D+02 5.15D+00. 93 vectors produced by pass 2 Test12= 1.13D-14 1.04D-09 XBig12= 1.64D+00 1.72D-01. 93 vectors produced by pass 3 Test12= 1.13D-14 1.04D-09 XBig12= 2.01D-03 3.37D-03. 82 vectors produced by pass 4 Test12= 1.13D-14 1.04D-09 XBig12= 6.50D-07 5.86D-05. 16 vectors produced by pass 5 Test12= 1.13D-14 1.04D-09 XBig12= 7.29D-11 9.31D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.04D-09 XBig12= 1.33D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.52D-14 Solved reduced A of dimension 473 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.542 10.432 182.750 3.017 -8.630 107.544 569.247 64.811 450.329 -2.258 -43.216 219.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2196S Thu Jan 4 06:29:44 2018 -88.32502 -18.79164 -18.78231 -18.78227 -14.12057 -14.09224 -14.05187 -14.04538 -10.00025 -9.99757 -9.98136 -9.96843 -9.95971 -9.95808 -9.95769 -9.95288 -9.95144 -9.93012 -9.91065 -7.91577 -5.93540 -5.93436 -5.93283 -1.01921 -0.99673 -0.99623 -0.90022 -0.84821 -0.83331 -0.81206 -0.78008 -0.73947 -0.72936 -0.70081 -0.68036 -0.66087 -0.63266 -0.60477 -0.57597 -0.53926 -0.53675 -0.51105 -0.49532 -0.49243 -0.46731 -0.46387 -0.44481 -0.44124 -0.43008 -0.42461 -0.41696 -0.40650 -0.40350 -0.39747 -0.39043 -0.38242 -0.37765 -0.37349 -0.36502 -0.35599 -0.35234 -0.32375 -0.29558 -0.28814 -0.27646 -0.27005 -0.26692 -0.25897 -0.25698 -0.25327 -0.24963 -0.23995 -0.17267 -0.14068 -0.10302 -0.09702 -0.08420 -0.05634 -0.02863 -0.02012 -0.00472 0.01800 0.04210 0.04850 0.05956 0.06333 0.08851 0.09515 0.10646 0.10907 0.11214 0.12074 0.12312 0.12966 0.13490 0.14044 0.15475 0.16162 0.17358 0.17482 0.18366 0.18678 0.19587 0.21989 0.22325 0.23118 0.24460 0.24625 0.24798 0.26232 0.26782 0.28065 0.28201 0.28890 0.30204 0.31088 0.31689 0.31978 0.33095 0.33885 0.34660 0.35297 0.35944 0.36209 0.37285 0.37598 0.38038 0.38538 0.39844 0.40832 0.41022 0.41846 0.42478 0.43103 0.43204 0.45912 0.46846 0.48708 0.49367 0.49696 0.51462 0.52624 0.53474 0.54507 0.56432 0.56800 0.57387 0.57907 0.59942 0.60126 0.61407 0.62328 0.62867 0.64022 0.67441 0.68007 0.68707 0.69588 0.70033 0.72280 0.76082 0.77289 0.77491 0.79722 0.81349 0.82117 0.84415 0.86180 0.86537 0.88101 0.89427 0.91630 0.92247 0.94705 0.95727 0.97706 0.99068 0.99535 1.00720 1.01681 1.05408 1.05912 1.08706 1.09192 1.10355 1.11779 1.13537 1.19019 1.20983 1.25639 1.29837 1.34487 1.36821 1.38981 1.41575 1.44601 1.45794 1.51858 1.59335 5.02167 5.03816 5.08156 7.34105 22.24620 22.33596 22.49624 22.52817 22.53101 22.58163 22.60480 22.62490 22.67119 22.68456 22.73603 31.36527 31.43734 31.46111 31.50045 41.41604 41.42428 41.46553 191.58145 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H 0.950226 -0.535528 -0.533065 -0.253772 -0.298123 -0.078016 0.047472 -0.716995 0.442241 0.362501 -0.229293 0.182953 -0.059295 -0.325541 -0.347476 -0.229602 -0.213208 -0.768833 -0.746142 0.270342 0.294840 0.287031 0.288174 0.247424 0.250404 0.292365 0.249545 0.240785 0.250847 0.339248 0.338493 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O N N N N C C C C C C C C C C C 0.950226 -0.535528 -0.533065 -0.253772 -0.298123 -0.078016 0.047472 -0.039254 0.442241 0.362501 -0.229293 0.182953 -0.059295 -0.055200 -0.052637 0.057429 0.074966 0.021360 -0.004966 0.00000 5.12292660e-01 6.06758074e-01 1.03287039e+00 3.17541843e+02 1.04321995e+01 1.82750337e+02 3.01717621e+00 -8.62977338e+00 1.07543917e+02 -4.6775 0.0007 0.0009 0.0011 1.6865 4.9001 22.3545 37.5659 47.9499 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1642 37.5592 47.9411 62.3267 83.3825 100.8042 116.4697 120.7092 155.1789 164.2037 176.6727 178.8227 188.2482 224.5566 264.6763 269.8223 286.3496 294.8254 304.6810 339.6417 350.6205 370.2172 410.9630 417.6779 443.5750 472.0209 490.9715 527.0321 559.4484 606.4130 615.0018 645.4656 692.2938 698.7475 720.2260 736.0547 794.8903 805.3225 834.4957 841.1725 853.2416 908.8026 964.8012 968.4359 983.2356 993.6780 1016.8941 1026.9103 1036.9724 1046.6151 1056.7218 1059.1546 1072.1934 1123.9828 1178.7780 1187.2698 1273.9301 1294.5266 1298.4983 1379.5983 1390.7235 1398.9056 1402.5426 1407.9957 1422.6283 1440.2786 1453.3573 1456.7740 1473.4484 1478.7623 1498.0731 1518.7576 1534.9525 1596.3998 1598.1375 2985.0183 3000.8255 3067.6047 3083.5064 3113.4168 3117.7171 3160.5968 3161.7372 3188.5167 3193.6850 3368.7002 3536.3248 6.2226 6.9234 3.4695 6.4886 1.0433 5.2028 1.5187 4.7424 5.2482 4.5374 1.9997 5.1620 4.7332 2.7267 2.9495 4.5619 3.4914 5.4825 3.7190 7.1374 5.7159 5.2020 3.6689 4.2868 7.5271 4.4318 5.3011 3.8447 3.8618 4.4238 7.0038 6.7673 6.3362 4.7271 6.0106 4.2414 2.1899 4.2422 4.0367 1.2665 1.5462 4.0444 2.4723 1.3517 1.3823 4.5050 2.9092 2.2924 1.5850 1.5479 2.5233 3.0559 1.4989 1.3103 2.2568 1.5720 4.6855 3.7350 1.7573 4.3930 8.4657 1.3160 2.4179 1.3885 2.6317 1.4475 1.6130 1.1683 1.7668 1.2009 3.2906 3.8817 1.0848 6.2098 7.9086 1.0407 1.0367 1.0924 1.0971 1.0998 1.1005 1.0905 1.0910 1.0949 1.0956 1.0414 1.1004 0.0018 0.0058 0.0047 0.0149 0.0043 0.0311 0.0121 0.0407 0.0745 0.0721 0.0368 0.0973 0.0988 0.0810 0.1217 0.1957 0.1687 0.2808 0.2034 0.4851 0.4140 0.4201 0.3651 0.4406 0.8726 0.5818 0.7529 0.6292 0.7121 0.9585 1.5608 1.6612 1.7892 1.3598 1.8370 1.3539 0.8152 1.6210 1.6563 0.5280 0.6632 1.9681 1.3559 0.7469 0.7874 2.6208 1.7725 1.4243 1.0042 0.9990 1.6601 2.0198 1.0152 0.9753 1.8476 1.3056 4.4802 3.6877 1.7457 4.9262 9.6470 1.5173 2.8024 1.6217 3.1381 1.7691 2.0074 1.4608 2.2600 1.5472 4.3510 5.2754 1.5059 9.3242 11.9009 5.4636 5.5004 6.0566 6.1461 6.2810 6.3024 6.4180 6.4260 6.5586 6.5841 6.9630 8.1076 0.2120 1.9761 3.4050 0.8637 1.2833 2.4906 37.5653 1.1896 4.0576 3.0367 2.6480 1.9042 2.4668 3.5215 3.8429 1.7945 1.3904 5.0691 0.9509 34.0944 13.0920 11.3333 1.4454 8.9209 33.0062 117.0590 54.7490 49.0556 35.6543 3.1636 0.2117 6.5853 10.1384 1.4624 22.1731 5.0596 44.7358 212.0046 29.3849 5.0822 56.1268 58.5745 1.6809 0.1082 1.8183 7.9618 10.3306 5.5232 1.9515 5.9088 70.2557 43.5986 31.1244 6.1673 10.5090 1.0291 34.9571 308.2464 77.3515 84.3979 30.3304 46.1436 6.6683 29.5001 92.7734 10.1016 5.1937 19.6602 98.9695 7.2492 38.0674 88.7873 22.9138 37.7988 4.1729 7.0977 9.8630 7.2857 8.0676 1.6921 8.2479 2.0209 2.2890 3.8426 1.5438 34.8933 27.4027 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.03 0.00 0.03 0.03 -0.26 0.00 0.23 0.18 -0.01 -0.01 0.16 0.00 0.00 -0.03 0.00 0.01 -0.12 0.00 0.00 0.06 -0.04 -0.31 0.16 0.00 -0.01 -0.03 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 0.01 -0.09 0.00 0.00 -0.02 0.01 0.01 -0.01 0.00 -0.01 -0.05 0.01 0.01 0.00 0.00 -0.01 -0.04 -0.02 -0.03 0.14 0.01 0.02 -0.17 0.01 0.01 0.01 0.00 -0.02 -0.07 0.00 0.02 0.02 0.00 -0.01 -0.05 -0.04 -0.07 0.11 0.03 0.04 0.19 -0.04 -0.07 0.21 0.02 0.10 -0.15 0.01 0.03 -0.25 0.00 -0.04 -0.16 0.17 -0.34 -0.10 -0.25 -0.12 0.38 0.02 0.03 0.08 0.07 0.04 0.16 0.10 0.01 0.10 -0.05 0.04 0.21 0.00 -0.03 -0.15 0.04 -0.02 -0.08 -0.02 0.03 0.20 -0.17 0.10 0.10 0.00 -0.06 -0.19 -0.03 -0.01 -0.08 0.00 0.01 0.05 0.04 0.00 0.04 0.00 -0.03 -0.09 -0.01 -0.07 -0.21 0.01 -0.05 -0.16 -0.01 -0.06 -0.16 0.01 -0.04 -0.11 -0.08 -0.01 -0.13 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