Gaussian 09 GINC-KIMIK2068 CBGUSER 000233871 EM64L-G09RevD.01 19-Dec-2017 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 256.23829999999987 0 1 AuxInfo=1/0/N:19,17,16,15,14,9,10,12,13,18,5,11,8,7,6,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:31SO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1s3s5;s1;s3s7;s5;s5;s4;s9s11;s10s11;s7;s8;s14;s15s16;s2s4;s18;s9;s10;s12;s13;s14;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21752.inp" -scrdir="/scratch/" chk=000233871.chk nprocshared=4 mem=3GB #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 000233871 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 4 4 4 5 5 5 7 7 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 19 19 19 6 7 18 6 8 11 18 28 6 9 10 8 14 15 12 20 13 21 12 13 22 23 16 24 17 25 17 26 27 19 29 30 31 1.8108 1.7448 1.2121 1.3067 1.4213 1.4269 1.4194 1.0227 1.4526 1.4094 1.4068 1.4224 1.3906 1.4037 1.3907 1.094 1.3921 1.093 1.4134 1.407 1.0873 1.0968 1.3963 1.0885 1.3931 1.0891 1.4079 1.0893 1.0901 1.5025 1.0983 1.1045 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 11 18 6 6 9 1 1 3 1 1 8 3 3 7 5 5 12 5 5 13 4 4 12 9 9 11 10 10 11 7 7 16 8 8 17 14 14 17 15 15 16 2 2 4 18 18 18 29 29 30 1 3 4 4 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 7 8 18 28 28 9 10 10 3 5 5 8 14 14 7 15 15 12 20 20 13 21 21 12 13 13 11 22 22 11 23 23 16 24 24 17 25 25 17 26 26 16 27 27 4 19 19 29 30 31 30 31 31 90.1465 112.2837 126.2244 115.549 118.2265 119.3586 121.2812 119.3594 113.4165 118.651 127.9207 109.2144 129.275 121.5105 114.936 124.9873 120.0764 120.5629 119.4262 120.0106 120.609 120.5283 118.86 117.3015 122.5869 120.1115 119.6254 119.4998 120.8746 119.7277 119.9297 120.3425 117.8769 121.1809 120.9422 118.1372 120.0231 121.8397 121.0895 119.6451 119.2654 121.3096 119.5527 119.1377 122.4261 124.1065 113.4674 112.7186 109.6578 112.6653 106.6689 108.1258 106.6569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 7 7 6 6 8 8 6 6 18 18 28 28 11 11 28 28 9 9 10 10 6 6 10 10 6 6 9 9 1 1 14 14 1 1 8 8 3 3 7 7 5 5 20 20 5 5 21 21 4 4 13 13 4 4 12 12 7 7 24 24 8 8 25 25 14 14 26 26 2 2 2 4 4 4 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 6 6 7 7 6 6 8 8 11 11 11 11 18 18 18 18 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 3 5 8 14 1 5 7 15 12 13 12 13 2 19 2 19 1 3 1 3 12 20 12 20 13 21 13 21 3 15 3 15 16 24 16 24 17 25 17 25 11 22 11 22 11 23 11 23 9 22 9 22 10 23 10 23 17 26 17 26 16 27 16 27 15 27 15 27 29 30 31 29 30 31 -0.5245 -179.373 0.4362 -179.6853 0.4384 179.1574 -0.0924 179.714 -179.6136 0.5223 0.4745 -179.3896 0.1116 -179.9068 -179.9786 0.0029 150.4391 -28.2213 -29.8844 151.4552 -179.5905 0.6032 0.7267 -179.0796 179.6673 -0.9385 -0.6562 178.7381 -0.3016 179.8816 179.8087 -0.0081 -179.8299 0.1639 0.0356 -179.9706 -179.8181 0.1148 -0.0209 179.912 -0.3075 179.8603 179.4977 -0.3345 0.1677 -179.9552 -179.2366 0.6405 179.9441 -0.226 -0.1883 179.6416 -179.8813 0.2421 0.2583 -179.6183 -0.0346 179.9833 179.9716 -0.0105 0.022 179.9916 -179.9096 0.06 0.006 -179.9637 179.9882 0.0185 118.8781 0.2071 -118.4148 -61.1031 -179.7741 61.604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 186 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= 8317 LenP2D= 26656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.36D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00366 0.00727 0.01334 0.01382 0.01432 0.01448 0.01758 0.01786 0.01818 0.01840 0.01959 0.01967 0.02028 0.02043 0.02047 0.02078 0.02081 0.02082 0.02093 0.02119 0.02122 0.02126 0.02144 0.02175 0.02891 0.03696 0.07191 0.07508 0.12125 0.15978 0.15998 0.16000 0.16000 0.16000 0.16001 0.16007 0.16009 0.16022 0.16169 0.16335 0.17616 0.21974 0.22011 0.22627 0.22966 0.23269 0.24126 0.24593 0.24636 0.25003 0.25010 0.25236 0.25373 0.26868 0.29232 0.31945 0.33193 0.33696 0.33886 0.33932 0.34357 0.34482 0.34813 0.34904 0.34917 0.34992 0.35132 0.36492 0.37925 0.38009 0.40422 0.40790 0.41426 0.41850 0.42161 0.43506 0.43879 0.43922 0.44290 0.45560 0.45602 0.46113 0.47078 0.50280 0.52083 0.61066 0.89096 RFO step: Lambda=-2.36102124D-07. 1 2 0.00084776 0.00000076 0.00000032 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 R31 R32 R33 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 D71 D72 D73 D74 3.54740 3.41600 2.38814 2.49803 2.65236 2.68341 2.65002 1.93393 2.76544 2.69279 2.68448 2.71426 2.66073 2.67632 2.64761 2.06720 2.65745 2.07195 2.69195 2.68726 2.07459 2.06134 2.67138 2.06758 2.66111 2.06715 2.68662 2.06980 2.06964 2.88883 2.08989 2.07713 2.08993 1.51893 1.97336 2.25032 2.01068 2.02219 2.07773 2.14007 2.06539 1.99194 2.10165 2.18959 1.92737 2.23554 2.12028 2.01317 2.18290 2.08711 2.10323 2.06893 2.11102 2.12396 2.09168 2.06754 2.04992 2.15083 2.08244 2.10668 2.08534 2.09116 2.08468 2.11593 2.08258 2.06135 2.11856 2.10327 2.07730 2.07975 2.12614 2.11123 2.08242 2.08954 2.10911 2.08868 2.08540 2.15589 2.14560 1.98169 1.94379 1.89483 1.94293 1.89733 1.88700 1.89698 0.00181 -3.14045 -0.00145 3.14105 -0.00161 3.14068 0.00043 -3.14080 -3.14121 0.00044 0.00060 -3.14093 0.00046 -3.14049 -3.14136 0.00088 3.14077 -0.00157 -0.00083 3.14002 -3.14130 0.00002 0.00030 -3.14158 3.14138 -0.00002 -0.00021 3.14157 0.00097 -3.14096 -3.14146 -0.00020 3.14077 -0.00068 0.00017 -3.14127 3.14131 -0.00029 0.00010 -3.14150 -0.00018 3.14140 -3.14149 0.00009 0.00001 -3.14159 3.14142 -0.00018 -3.14157 0.00004 -0.00003 3.14158 -3.14154 0.00006 0.00012 -3.14147 -0.00004 -3.14154 3.14141 -0.00009 0.00004 3.14154 -3.14155 -0.00005 -0.00007 -3.14157 3.14143 -0.00006 2.09548 0.00711 -2.08033 -1.04675 -3.13513 1.06062 -0.00006 0.00006 0.00010 0.00008 -0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00002 -0.00002 -0.00006 -0.00005 -0.00001 -0.00006 -0.00001 -0.00005 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00007 -0.00002 -0.00005 -0.00001 0.00003 -0.00002 -0.00004 0.00010 -0.00007 -0.00004 0.00001 0.00003 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00005 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00006 -0.00003 0.00005 0.00002 0.00006 0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00002 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00024 0.00014 0.00010 -0.00011 -0.00010 0.00002 -0.00015 0.00001 -0.00011 -0.00002 -0.00005 -0.00003 -0.00007 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00013 -0.00001 -0.00002 -0.00003 0.00005 0.00004 -0.00011 0.00007 0.00006 -0.00018 0.00013 0.00003 -0.00011 0.00007 0.00004 0.00000 -0.00004 -0.00003 0.00001 0.00002 -0.00004 -0.00007 0.00011 -0.00001 -0.00004 0.00005 -0.00003 0.00001 0.00002 -0.00002 0.00008 -0.00006 -0.00005 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00015 0.00015 0.00002 -0.00009 0.00003 0.00002 -0.00002 0.00003 -0.00146 -0.00058 0.00116 0.00064 0.00132 0.00038 -0.00037 -0.00075 0.00006 0.00005 0.00004 0.00003 -0.00002 -0.00012 0.00000 -0.00010 -0.00098 0.00001 -0.00097 0.00002 0.00003 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00004 -0.00077 -0.00040 -0.00028 0.00008 0.00053 0.00034 -0.00004 -0.00023 0.00033 0.00027 -0.00007 -0.00013 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00005 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00002 -0.00003 0.00001 -0.00004 -0.00001 -0.00011 0.00018 0.00008 0.00002 0.00005 0.00008 0.00011 0.00002 -0.00001 0.00012 0.00010 -0.00019 -0.00018 -0.00018 -0.00009 -0.00007 -0.00007 -0.00042 0.00003 -0.00001 0.00025 0.00010 -0.00010 0.00015 0.00000 0.00010 0.00006 0.00006 -0.00008 0.00002 -0.00003 -0.00006 -0.00004 -0.00004 0.00000 0.00002 0.00004 0.00002 0.00001 -0.00002 0.00002 0.00005 0.00000 0.00001 0.00001 -0.00001 0.00014 -0.00001 -0.00003 -0.00001 0.00027 0.00005 0.00017 0.00005 -0.00022 -0.00009 0.00024 -0.00015 -0.00018 0.00058 -0.00039 -0.00019 0.00019 0.00000 0.00005 -0.00004 -0.00001 0.00004 -0.00007 0.00003 0.00011 0.00016 -0.00027 0.00001 0.00011 -0.00012 0.00010 0.00000 -0.00010 0.00002 -0.00008 0.00006 0.00003 -0.00001 -0.00003 0.00004 -0.00008 0.00004 -0.00003 -0.00003 0.00005 -0.00003 0.00003 0.00000 0.00005 0.00009 -0.00014 -0.00012 0.00007 -0.00017 0.00008 0.00009 0.00006 -0.00058 -0.00028 0.00049 0.00016 0.00049 0.00017 -0.00009 -0.00020 -0.00011 -0.00013 0.00001 -0.00001 0.00023 0.00024 0.00011 0.00012 -0.00035 -0.00001 -0.00015 0.00019 0.00013 0.00021 -0.00007 0.00002 -0.00017 -0.00042 0.00003 -0.00022 -0.00036 -0.00026 -0.00005 0.00005 0.00028 0.00025 -0.00008 -0.00011 0.00012 0.00006 0.00001 -0.00006 0.00010 -0.00005 0.00002 -0.00013 -0.00003 -0.00008 0.00022 0.00016 -0.00012 0.00003 -0.00010 0.00005 0.00008 0.00013 0.00006 0.00012 0.00006 0.00001 0.00009 0.00004 -0.00003 -0.00003 0.00004 0.00003 0.00000 0.00000 0.00005 0.00005 0.00058 0.00051 0.00050 0.00057 0.00050 0.00049 -0.00018 0.00016 0.00009 0.00015 0.00001 -0.00007 0.00000 0.00001 -0.00001 0.00005 0.00001 -0.00011 -0.00005 -0.00002 -0.00007 -0.00003 -0.00007 0.00000 -0.00001 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00010 -0.00002 -0.00004 -0.00002 0.00015 0.00005 0.00015 0.00002 -0.00017 -0.00005 0.00013 -0.00008 -0.00013 0.00039 -0.00026 -0.00016 0.00008 0.00008 0.00010 -0.00004 -0.00006 0.00001 -0.00006 0.00005 0.00007 0.00010 -0.00017 0.00000 0.00007 -0.00007 0.00007 0.00001 -0.00008 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00007 0.00004 -0.00002 -0.00004 0.00006 -0.00001 0.00001 0.00001 0.00005 -0.00006 0.00001 -0.00010 -0.00003 -0.00014 0.00011 0.00008 0.00009 -0.00204 -0.00085 0.00165 0.00080 0.00181 0.00055 -0.00046 -0.00095 -0.00005 -0.00007 0.00005 0.00002 0.00021 0.00012 0.00011 0.00002 -0.00134 -0.00001 -0.00111 0.00021 0.00016 0.00024 -0.00005 0.00003 -0.00018 -0.00040 0.00003 -0.00018 -0.00113 -0.00066 -0.00034 0.00013 0.00082 0.00059 -0.00012 -0.00035 0.00045 0.00033 -0.00006 -0.00018 0.00008 -0.00004 0.00000 -0.00012 -0.00004 -0.00005 0.00017 0.00017 -0.00012 0.00001 -0.00009 0.00003 0.00010 0.00010 0.00007 0.00008 0.00005 -0.00010 0.00027 0.00012 -0.00001 0.00001 0.00012 0.00014 0.00001 -0.00001 0.00017 0.00015 0.00039 0.00034 0.00033 0.00048 0.00043 0.00042 3.54722 3.41616 2.38823 2.49817 2.65236 2.68333 2.65002 1.93394 2.76543 2.69284 2.68449 2.71415 2.66069 2.67630 2.64754 2.06717 2.65738 2.07195 2.69194 2.68731 2.07460 2.06136 2.67137 2.06758 2.66111 2.06715 2.68660 2.06980 2.06962 2.88893 2.08988 2.07709 2.08991 1.51907 1.97341 2.25047 2.01070 2.02202 2.07768 2.14020 2.06530 1.99181 2.10204 2.18933 1.92721 2.23562 2.12035 2.01327 2.18286 2.08706 2.10324 2.06887 2.11107 2.12404 2.09178 2.06737 2.04992 2.15089 2.08237 2.10675 2.08535 2.09108 2.08467 2.11593 2.08258 2.06134 2.11859 2.10326 2.07733 2.07969 2.12617 2.11121 2.08238 2.08959 2.10909 2.08869 2.08541 2.15595 2.14554 1.98170 1.94370 1.89480 1.94279 1.89743 1.88708 1.89707 -0.00023 -3.14131 0.00020 -3.14134 0.00019 3.14124 -0.00003 3.14143 -3.14126 0.00036 0.00065 -3.14091 0.00067 -3.14037 -3.14125 0.00090 3.13943 -0.00158 -0.00194 3.14023 -3.14114 0.00026 0.00024 -3.14154 3.14120 -0.00042 -0.00018 3.14139 -0.00015 3.14157 3.14139 -0.00008 3.14158 -0.00009 0.00005 3.14157 -3.14142 0.00005 0.00004 3.14150 -0.00010 3.14136 -3.14149 -0.00003 -0.00004 3.14154 3.14158 -0.00002 3.14150 0.00005 -0.00012 -3.14158 -3.14144 0.00016 0.00019 -3.14139 0.00002 3.14154 -3.14150 0.00003 0.00003 3.14155 -3.14143 0.00009 -0.00005 -3.14158 -3.14158 0.00008 2.09588 0.00744 -2.08000 -1.04627 -3.13470 1.06104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000025 0.005172 0.000847 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.065582e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 4 4 4 5 5 5 7 7 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 19 19 19 6 7 18 6 8 11 18 28 6 9 10 8 14 15 12 20 13 21 12 13 22 23 16 24 17 25 17 26 27 19 29 30 31 1.8772 1.8077 1.2638 1.3219 1.4036 1.42 1.4023 1.0234 1.4634 1.425 1.4206 1.4363 1.408 1.4162 1.4011 1.0939 1.4063 1.0964 1.4245 1.422 1.0978 1.0908 1.4136 1.0941 1.4082 1.0939 1.4217 1.0953 1.0952 1.5287 1.1059 1.0992 1.1059 -DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 11 11 18 6 6 9 1 1 3 1 1 8 3 3 7 5 5 12 5 5 13 4 4 12 9 9 11 10 10 11 7 7 16 8 8 17 14 14 17 15 15 16 2 2 4 18 18 18 29 29 30 1 3 4 4 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 7 8 18 28 28 9 10 10 3 5 5 8 14 14 7 15 15 12 20 20 13 21 21 12 13 13 11 22 22 11 23 23 16 24 24 17 25 25 17 26 26 16 27 27 4 19 19 29 30 31 30 31 31 87.0282 113.0655 128.9337 115.2033 115.8631 119.0452 122.6168 118.338 114.1298 120.4159 125.4543 110.4303 128.0869 121.4828 115.3462 125.0711 119.5828 120.506 118.5412 120.9527 121.6941 119.8447 118.4612 117.4518 123.2332 119.315 120.7038 119.4814 119.8147 119.4431 121.2339 119.323 118.1068 121.3848 120.5084 119.0203 119.1611 121.8186 120.9644 119.3139 119.7216 120.8428 119.6725 119.4847 123.5236 122.9341 113.5423 111.3711 108.5655 111.3219 108.7088 108.1171 108.6891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 7 7 6 6 8 8 6 6 18 18 28 28 11 11 28 28 9 9 10 10 6 6 10 10 6 6 9 9 1 1 14 14 1 1 8 8 3 3 7 7 5 5 20 20 5 5 21 21 4 4 13 13 4 4 12 12 7 7 24 24 8 8 25 25 14 14 26 26 2 2 2 4 4 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 6 6 7 7 6 6 8 8 11 11 11 11 18 18 18 18 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 3 5 8 14 1 5 7 15 12 13 12 13 2 19 2 19 1 3 1 3 12 20 12 20 13 21 13 21 3 15 3 15 16 24 16 24 17 25 17 25 11 22 11 22 11 23 11 23 9 22 9 22 10 23 10 23 17 26 17 26 16 27 16 27 15 27 15 27 29 30 31 29 30 0.1034 -179.9347 -0.0832 -180.0312 -0.0924 179.9479 0.0246 180.0454 -179.9783 0.0249 0.0345 -179.9622 0.0262 -179.9367 -179.9867 0.0504 179.9528 -0.0899 -0.0473 179.91 -179.9831 0.0009 0.017 -179.999 179.9879 -0.0013 -0.0122 179.9986 0.0558 180.0363 180.0078 -0.0117 179.9527 -0.0389 0.0098 180.0182 -180.0161 -0.0165 0.0055 180.0051 -0.0103 179.9887 -179.9939 0.0051 0.0004 180.0 179.9899 -0.0106 180.0014 0.0024 -0.0017 -180.0007 -179.9967 0.0037 0.0066 -179.993 -0.0021 180.003 -180.0104 -0.0053 0.0021 179.9967 -179.9975 -0.0029 -0.0039 -179.9985 -180.009 -0.0037 120.0624 0.4071 -119.194 -59.9744 -179.6297 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.23829999999987 AuxInfo=1/0/N:19,17,16,15,14,9,10,12,13,18,5,11,8,7,6,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:31SO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1s3s5;s1;s3s7;s5;s5;s4;s9s11;s10s11;s7;s8;s14;s15s16;s2s4;s18;s9;s10;s12;s13;s14;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.164128 0.000000 2.620571 7.662712 0.000000 6.766627 2.308429 6.551673 0.000000 2.812763 5.214186 2.480078 4.232011 0.000000 1.810824 6.568550 1.306732 5.684093 1.452619 0.000000 1.744777 8.751295 2.397551 8.129908 3.927632 2.517833 0.000000 2.588653 8.818553 1.421330 7.873104 3.681801 2.266335 1.422433 0.000000 4.062214 5.270570 3.003861 3.704976 1.409435 2.470660 4.932816 4.373350 0.000000 3.157251 4.137897 3.688163 3.745209 1.406776 2.492240 4.634807 4.713811 2.431001 0.000000 5.377171 2.915387 5.158815 1.426914 2.806100 4.258595 6.706414 6.459318 2.423868 2.420771 0.000000 5.191325 4.309860 4.379275 2.425711 2.431829 3.751094 6.245643 5.753480 1.390671 2.806480 1.413446 0.000000 4.516110 2.802321 4.877653 2.485661 2.431271 3.766595 6.013178 6.018880 2.806802 1.392053 1.407048 2.443992 0.000000 2.837194 9.978183 3.698153 9.473470 5.298886 3.905318 1.390553 2.454494 6.315292 5.909490 8.055177 7.626268 7.293403 0.000000 3.934905 10.121565 2.505721 9.053528 4.954330 3.601871 2.448483 1.403723 5.448786 6.055952 7.664317 6.829666 7.326848 2.852843 0.000000 4.073251 11.126862 4.202889 10.453894 6.224542 4.775627 2.387257 2.786949 7.077530 7.003202 9.027871 8.444396 8.383223 1.396299 2.441597 0.000000 4.498937 11.188010 3.741110 10.266029 6.080375 4.653990 2.773568 2.399113 6.710268 7.062171 8.855782 8.098413 8.395052 2.441697 1.393146 1.407857 0.000000 7.508100 1.212053 7.643213 1.419422 5.226469 6.659720 9.004059 8.901871 4.955760 4.413945 2.538632 3.775788 3.023815 10.298582 10.144681 11.369870 11.298785 0.000000 8.971544 2.401855 8.968515 2.443535 6.601832 8.050467 10.440277 10.270375 6.148128 5.887052 3.818743 4.843700 4.504352 11.750770 11.472864 12.795459 12.667781 1.502504 0.000000 4.379984 6.312751 2.732787 4.581358 2.167604 2.677514 4.888373 4.078932 1.094019 3.420460 3.418543 2.157024 3.900752 6.232541 4.949219 6.808363 6.264409 5.907020 6.998557 0.000000 2.774670 4.553084 3.969846 4.626562 2.176161 2.732797 4.361867 4.726511 3.427270 1.092976 3.405680 3.899342 2.145030 5.501894 6.096463 6.692530 6.939717 5.069207 6.570556 4.330416 0.000000 6.141775 4.841895 5.049949 2.647151 3.413163 4.615619 7.068020 6.439338 2.146018 3.893762 2.181145 1.087314 3.433970 8.444344 7.390935 9.167873 8.704901 4.066178 4.842031 2.473278 4.986621 0.000000 5.118291 2.086281 5.816646 2.741591 3.423964 4.649932 6.712203 6.868701 3.903631 2.159739 2.177633 3.440343 1.096837 7.916369 8.205065 9.079394 9.202480 2.721649 4.211667 4.997563 2.466885 4.345938 0.000000 3.087254 10.141525 4.562170 9.853618 5.810676 4.521557 2.164663 3.445755 6.936541 6.212846 8.461387 8.179882 7.574077 1.088491 3.941326 2.167349 3.431400 10.566440 12.039314 6.975431 5.655230 9.057171 8.078296 0.000000 4.748189 10.372835 2.772503 9.114244 5.231717 4.038917 3.436489 2.164825 5.473694 6.441609 7.778381 6.810175 7.614906 3.941900 1.089107 3.437281 2.174369 10.283950 11.540205 4.816466 6.630075 7.237433 8.555657 5.030390 0.000000 4.980622 12.095191 5.292119 11.496066 7.273744 5.831282 3.379091 3.876044 8.153119 7.994322 10.070600 9.515450 9.380412 2.154270 3.417685 1.089304 2.160567 12.380602 13.818395 7.886598 7.614083 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256.23829999999987 AuxInfo=1/0/N:19,17,16,15,14,9,10,12,13,18,5,11,8,7,6,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:31SO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1s3s5;s1;s3s7;s5;s5;s4;s9s11;s10s11;s7;s8;s14;s15s16;s2s4;s18;s9;s10;s12;s13;s14;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.379906 0.000000 2.701887 7.836307 0.000000 6.920922 2.349702 6.556092 0.000000 2.906378 5.362494 2.476527 4.270296 0.000000 1.877203 6.737591 1.321900 5.732599 1.463408 0.000000 1.807667 8.990910 2.399803 8.229679 3.972455 2.537655 0.000000 2.672701 9.010384 1.403566 7.888633 3.683655 2.274033 1.436326 0.000000 4.225013 5.390050 2.926882 3.726177 1.424963 2.489359 4.979359 4.318545 0.000000 3.207419 4.274559 3.760765 3.765704 1.420564 2.529952 4.723649 4.791478 2.443405 0.000000 5.530519 2.993066 5.178657 1.419997 2.851772 4.314841 6.809934 6.489705 2.455681 2.442491 0.000000 5.358895 4.394799 4.327446 2.431192 2.453650 3.779695 6.310146 5.715909 1.401057 2.810813 1.424521 0.000000 4.607110 2.917584 4.943974 2.500385 2.468739 3.820034 6.119660 6.093157 2.836366 1.406261 1.422039 2.456641 0.000000 2.896577 10.258633 3.712630 9.607601 5.366218 3.943118 1.407999 2.481493 6.385274 6.025174 8.189658 7.717987 7.430659 0.000000 4.026484 10.318228 2.502018 9.042785 4.957408 3.622663 2.465211 1.416246 5.358594 6.152586 7.676434 6.752107 7.410379 2.870982 0.000000 4.159010 11.407650 4.223128 10.555856 6.286630 4.823468 2.419968 2.824184 7.106372 7.136168 9.138294 8.491493 8.525423 1.413634 2.461109 0.000000 4.601048 11.433188 3.756205 10.304820 6.117534 4.697030 2.808532 2.433879 6.672406 7.189057 8.914031 8.072878 8.515801 2.467317 1.408196 1.421697 0.000000 7.689001 1.263751 7.701899 1.402331 5.298097 6.747589 9.159138 8.978310 4.990773 4.483785 2.546699 3.780916 3.082174 10.494983 10.203665 11.542276 11.411144 0.000000 9.178881 2.456552 9.005017 2.452754 6.676034 8.138253 10.597595 10.326353 6.173486 5.971845 3.836789 4.841551 4.582313 11.952701 11.494695 12.956732 12.748766 1.528703 0.000000 4.549306 6.429825 2.578494 4.606340 2.171803 2.677112 4.902256 3.959837 1.093917 3.429924 3.452561 2.176278 3.930172 6.266612 4.769982 6.782416 6.149408 5.937262 7.012006 0.000000 2.728551 4.695844 4.090033 4.650999 2.184120 2.769360 4.458059 4.854678 3.441840 1.096427 3.428611 3.907194 2.156227 5.625013 6.266404 6.863563 7.132712 5.154011 6.678292 4.340685 0.000000 6.339775 4.902547 4.978704 2.642939 3.444967 4.652203 7.135944 6.382009 2.163824 3.908639 2.188515 1.097828 3.452190 8.539043 7.271161 9.199560 8.642424 4.042057 4.794190 2.504041 5.005021 0.000000 5.188257 2.201296 5.907705 2.744699 3.460408 4.708677 6.836127 6.972824 3.927122 2.181348 2.175178 3.442684 1.090815 8.075953 8.329922 9.256094 9.365962 2.789837 4.310986 5.020962 2.494597 4.350368 0.000000 3.131245 10.455243 4.586755 10.041781 5.902537 4.569369 2.187259 3.478859 7.057615 6.337716 8.640819 8.328495 7.733803 1.094117 3.965067 2.183081 3.459196 10.815849 12.309553 7.070585 5.760536 9.221195 8.254130 0.000000 4.838840 10.529285 2.762524 9.040879 5.206745 4.049545 3.453389 2.170739 5.314804 6.522859 7.736790 6.658717 7.671185 3.964741 1.093889 3.462349 2.191783 10.283488 11.485566 4.540554 6.803459 7.020936 8.659827 5.058851 0.000000 5.060097 12.392092 5.318252 11.613936 7.343873 5.883553 3.414043 3.919407 8.195755 8.133677 10.194616 9.577456 9.532571 2.171209 3.447457 1.095293 2.182875 12.571554 14.001484 7.876991 7.787568 10.293913 10.221266 2.505358 4.363378 0.000000 5.695264 12.435219 4.661816 11.211573 7.089366 5.701813 3.903614 3.428144 7.527425 8.216810 9.840373 8.918752 9.519033 3.451850 2.170130 2.180237 1.095206 12.360688 13.662937 6.902868 8.203914 9.406803 10.397676 4.353916 2.527198 2.503780 0.000000 7.563387 3.222430 6.854788 1.023394 4.765275 6.195451 8.729687 8.233825 3.933531 4.516462 2.073976 2.535150 3.379198 10.129169 9.287038 10.981589 10.605544 2.065416 2.505875 4.632081 5.484240 2.296470 3.749005 10.646643 9.164763 12.059313 11.452937 0.000000 9.528208 3.184033 9.175799 2.756383 6.936423 8.388463 10.872464 10.519711 6.310619 6.355346 4.125507 4.954004 5.012876 12.241793 11.635570 13.193802 12.918213 2.189099 1.105923 7.068618 7.123479 4.761186 4.861391 12.646931 11.565077 14.250156 13.800102 2.553807 0.000000 9.780994 2.565813 9.842802 3.371241 7.446366 8.894955 11.291834 11.126102 7.083694 6.590636 4.670530 5.800419 5.184463 12.614654 12.343473 13.682726 13.558569 2.148274 1.099167 7.976555 7.169438 5.843238 4.699278 12.895396 12.394773 14.705723 14.503607 3.575185 1.791943 0.000000 9.528841 3.178966 9.179869 2.761431 6.939323 8.391284 10.874821 10.523463 6.316262 6.355622 4.129180 4.960735 5.012699 12.243944 11.640266 13.196948 12.922516 2.188498 1.105944 7.075655 7.122010 4.770798 4.858297 12.648136 11.570721 14.253120 13.804968 2.563763 1.790766 1.791739 0.000000 1.4786492 0.1211049 0.1120172 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= 208 208 208 208 208 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 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= 8271 LenP2D= 26441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.61D-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= 207 207 207 208 208 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1160.13787221853 -1160.02559812061 0.112274097919 -1160.39418942307 -0.368591302461 -1160.44699513596 -0.052805712887 -1160.52062673605 -0.073631600087 -1160.52472998246 -0.004103246411 -1160.52545093510 -0.000720952640 -1160.52549084159 -0.000039906487 -1160.52551230031 -0.000021458724 -1160.52562656176 -0.000114261450 -1160.52562609240 0.000000469362 -1160.52562675634 -0.000000663942 -1160.52562683576 -0.000000079419 -1160.52562686129 -0.000000025532 -1160.52562686261 -0.000000001316 -1160.52562686271 -0.000000000100 -1160.52562686271 -0.000000000009 -1160.52562686 17 1.156551871983e+03 -5.440484394935e+03 1.763611153073e+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= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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. -7.35416651e-01 1.03211992e+00 4.14839749e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.017914923 -0.039166407 0.010603741 0.011057879 -0.070785547 -0.016701462 0.017797256 0.016319658 -0.002930264 0.002012126 -0.005484358 -0.001299599 0.007598093 0.001994400 -0.001392227 -0.001505944 -0.001989369 -0.000126948 0.002067888 0.010506170 -0.003626286 -0.015406074 0.013298223 -0.002759047 0.005177614 0.010151244 0.000654754 0.002553129 -0.004043236 0.000935754 -0.018321116 0.006891019 0.001605420 -0.000614607 -0.000555887 -0.000661832 -0.007009804 -0.016177305 -0.003820228 0.003058677 -0.011146356 0.002862319 -0.003277299 0.006469402 -0.001644041 0.009991706 -0.002966313 0.000588752 0.010567868 0.005984181 -0.001904853 -0.000527690 0.068633091 0.016314119 -0.019452768 -0.001993065 -0.000550759 0.001451220 -0.000815551 -0.000012279 0.001518171 -0.001140555 -0.000462155 -0.003809996 0.005228040 0.001466981 0.001976246 0.005439701 0.001142705 0.000950186 -0.003719441 0.000975986 -0.001009402 0.002679531 -0.000766116 0.003503847 -0.002138990 0.000521684 0.002987726 0.001939233 -0.000612845 -0.001893084 -0.001056942 -0.000227038 0.001505420 0.003112442 0.004475994 0.003503019 -0.000181896 -0.000035654 0.001464637 0.004714882 -0.002614574 0.070785547 0.012922266 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1160.53926121192 -1160.53929089379 -0.000029681871 -1160.53928872936 0.000002164432 -1160.53929132837 -0.000002599018 -1160.53929135652 -0.000000028144 -1160.53929137163 -0.000000015109 -1160.53929137194 -0.000000000311 -1160.53929137197 -0.000000000033 -1160.53929137200 -0.000000000034 -1160.53929137 9 1.155700130734e+03 -5.405394753661e+03 1.746525553733e+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= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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 V V V V V V V V V V V V V 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1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74107 1.22729 0.97881 1.00600 1.08713 0.86648 1.79066 1.79683 1.80736 0.21155 0.21066 0.20958 0.60555 0.68382 0.81137 0.33013 0.53411 0.87651 1.13252 0.85919 0.97426 0.86293 1.32777 1.03847 1.01061 0.44160 0.21925 0.38416 1.15972 0.83030 0.88241 0.75362 0.93739 1.10972 0.88566 -0.04480 0.23507 0.28706 1.15916 0.83111 0.82498 0.74643 0.96992 0.98608 1.16194 0.11327 0.15992 0.48483 1.17431 0.81387 0.75128 0.44752 0.88955 0.92726 0.80510 -0.20638 -0.37006 0.20909 1.17456 0.81376 0.75964 0.68536 0.93282 0.79900 0.78924 -0.05875 0.21837 0.26804 1.17441 0.81384 0.74445 0.66190 0.88307 0.88705 0.81839 0.02925 0.04420 0.28161 1.17438 0.81396 0.76928 0.32515 0.87241 0.89866 0.81814 -0.05459 -0.15085 0.20750 1.17439 0.81398 0.75446 0.56116 0.93172 0.93571 0.74119 0.10526 0.15060 0.21820 1.17438 0.81395 0.75061 0.58638 0.92628 0.93585 0.74858 0.06573 0.12049 0.24373 1.17441 0.81408 0.76738 0.30888 0.81180 0.95606 0.79625 -0.09982 -0.21562 0.19669 1.17433 0.81407 0.74431 0.56931 0.92410 0.91342 0.79376 0.12254 0.12431 0.26730 1.17434 0.81403 0.74915 0.56692 0.93507 0.92840 0.76507 0.06369 0.12677 0.23367 1.17436 0.81411 0.75055 0.54574 0.89638 0.94761 0.77549 -0.01603 0.16058 0.22941 1.17438 0.81407 0.75334 0.54875 0.91054 0.94467 0.75980 0.01790 0.19191 0.23564 1.17442 0.81417 0.75601 0.52941 0.93146 0.91066 0.75765 0.13106 -0.01346 0.24784 1.17441 0.81417 0.75559 0.51819 0.92895 0.91648 0.76038 0.08042 0.01338 0.25180 1.17458 0.81419 0.79449 0.24670 0.88792 0.85076 0.72809 0.07672 0.04855 0.16293 1.17418 0.81430 0.72466 0.72740 0.87867 0.93599 0.92569 0.16951 0.24744 0.20129 0.51129 0.21238 0.51438 0.24995 0.51507 0.26328 0.50472 0.18498 0.51407 0.23991 0.51265 0.22981 0.51512 0.25474 0.51527 0.25384 0.49752 0.19037 0.50481 0.25703 0.50463 0.22416 0.50473 0.25651 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.225101 -0.250759 -0.036151 -0.437638 0.558469 -0.382049 -0.338165 0.325963 -0.386651 -0.365966 0.489900 -0.447450 -0.357112 -0.278208 -0.350992 -0.239221 -0.213773 0.215068 -0.799140 0.276320 0.235670 0.221648 0.310305 0.246017 0.257541 0.230138 0.230890 0.312111 0.238160 0.271206 0.238767 0.00000 -5.11317587e-01 1.28966256e+00 2.47450235e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2996 3.2780 0.0629 3.5268 -85.9610 -111.3119 -123.7282 -23.0394 -0.5150 0.3140 21.0394 -4.3116 -16.7278 -23.0394 -0.5150 0.3140 -38.0550 59.6431 -0.0549 15.8756 125.3688 1.9531 -23.9673 15.1050 0.1695 0.2120 -9140.5983 -966.6385 -142.7918 -531.4766 2.0547 27.1605 -5.7500 21.0472 -8.9030 -1942.1379 -1971.8434 -210.9355 2.7562 4.8645 38.1880 0 -1160.5392914 9.375E-9 5.052E-5 15.6422549,-3.2055389,-12.4367161,-17.129211,-0.3828642,0.2334383 C01 [X(C15H12N2O1S1)] -0.5113176 1.2896626 0.024745 @ -0.000045995 0.000061560 0.000110364 -0.000023182 -0.000103447 -0.000001377 0.000068082 0.000079290 0.000105477 0.000047441 -0.000042896 0.000016104 0.000058794 0.000008727 -0.000028829 -0.000107464 -0.000180328 -0.000134836 0.000159928 0.000068137 -0.000084824 -0.000058039 -0.000068708 0.000025396 -0.000071017 0.000046183 0.000016731 -0.000033789 0.000055744 0.000022344 -0.000048464 0.000052058 -0.000002485 0.000060527 -0.000035956 -0.000007542 0.000086607 -0.000037848 -0.000005267 -0.000037456 0.000007255 -0.000017275 0.000016264 -0.000017117 0.000000594 -0.000008005 0.000021608 -0.000002742 -0.000007104 -0.000012066 -0.000004369 0.000032728 0.000151105 -0.000014498 -0.000085961 0.000006657 0.000008568 0.000003013 -0.000016168 -0.000004918 -0.000017749 -0.000010500 -0.000009006 -0.000005970 -0.000005133 0.000002595 -0.000001416 -0.000000355 -0.000000399 0.000001208 0.000004965 0.000003922 -0.000008048 -0.000004003 -0.000001163 -0.000007910 -0.000008140 0.000006331 -0.000008264 -0.000005875 0.000001621 -0.000017823 0.000001873 0.000001716 0.000019498 -0.000004335 -0.000006707 0.000018789 0.000000223 0.000002284 0.000020777 -0.000012510 0.000002190 256.23829999999987 AuxInfo=1/0/N:19,17,16,15,14,9,10,12,13,18,5,11,8,7,6,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:31SO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1s3s5;s1;s3s7;s5;s5;s4;s9s11;s10s11;s7;s8;s14;s15s16;s2s4;s18;s9;s10;s12;s13;s14;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000233871 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H12N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.23829999999987 0 1 AuxInfo=1/0/N:19,17,16,15,14,9,10,12,13,18,5,11,8,7,6,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:31SO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1s3s5;s1;s3s7;s5;s5;s4;s9s11;s10s11;s7;s8;s14;s15s16;s2s4;s18;s9;s10;s12;s13;s14;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22369.inp" -scrdir="/scratch/" chk=000233871-Freq.chk nprocshared=4 mem=3GB #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 000233871 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000172 0.000051 0.014300 0.003219 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.415713e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1342.6297492318 222 516 222 70 70 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 0 256.23829999999987 AuxInfo=1/0/N:19,17,16,15,14,9,10,12,13,18,5,11,8,7,6,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:31SO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1s3s5;s1;s3s7;s5;s5;s4;s9s11;s10s11;s7;s8;s14;s15s16;s2s4;s18;s9;s10;s12;s13;s14;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.379905 0.000000 2.701886 7.836308 0.000000 6.920922 2.349701 6.556093 0.000000 2.906377 5.362494 2.476527 4.270297 0.000000 1.877203 6.737590 1.321900 5.732599 1.463407 0.000000 1.807668 8.990910 2.399803 8.229680 3.972455 2.537656 0.000000 2.672701 9.010384 1.403566 7.888633 3.683655 2.274034 1.436326 0.000000 4.225013 5.390049 2.926883 3.726176 1.424963 2.489359 4.979360 4.318546 0.000000 3.207419 4.274558 3.760766 3.765704 1.420564 2.529951 4.723650 4.791479 2.443404 0.000000 5.530519 2.993066 5.178657 1.419998 2.851772 4.314840 6.809933 6.489705 2.455680 2.442490 0.000000 5.358895 4.394798 4.327447 2.431192 2.453650 3.779695 6.310147 5.715909 1.401057 2.810813 1.424520 0.000000 4.607111 2.917583 4.943975 2.500385 2.468740 3.820034 6.119661 6.093158 2.836366 1.406261 1.422039 2.456641 0.000000 2.896578 10.258633 3.712630 9.607602 5.366218 3.943119 1.408000 2.481493 6.385275 6.025174 8.189658 7.717988 7.430660 0.000000 4.026485 10.318228 2.502017 9.042786 4.957408 3.622664 2.465211 1.416246 5.358595 6.152587 7.676434 6.752108 7.410380 2.870983 0.000000 4.159011 11.407650 4.223128 10.555856 6.286630 4.823468 2.419968 2.824184 7.106372 7.136168 9.138294 8.491494 8.525424 1.413634 2.461110 0.000000 4.601048 11.433188 3.756205 10.304821 6.117534 4.697031 2.808531 2.433879 6.672407 7.189058 8.914031 8.072879 8.515801 2.467317 1.408196 1.421697 0.000000 7.689000 1.263751 7.701900 1.402330 5.298097 6.747589 9.159139 8.978311 4.990772 4.483784 2.546699 3.780915 3.082174 10.494983 10.203666 11.542276 11.411144 0.000000 9.178881 2.456552 9.005018 2.452754 6.676035 8.138253 10.597596 10.326354 6.173486 5.971845 3.836789 4.841551 4.582314 11.952702 11.494695 12.956733 12.748766 1.528704 0.000000 4.549306 6.429825 2.578495 4.606340 2.171803 2.677112 4.902256 3.959838 1.093918 3.429923 3.452561 2.176278 3.930172 6.266612 4.769982 6.782416 6.149409 5.937262 7.012006 0.000000 2.728550 4.695843 4.090033 4.650999 2.184120 2.769359 4.458059 4.854678 3.441839 1.096427 3.428610 3.907193 2.156227 5.625013 6.266405 6.863564 7.132712 5.154011 6.678292 4.340685 0.000000 6.339775 4.902547 4.978705 2.642939 3.444967 4.652203 7.135944 6.382010 2.163824 3.908638 2.188515 1.097828 3.452190 8.539043 7.271161 9.199560 8.642425 4.042056 4.794190 2.504040 5.005021 0.000000 5.188257 2.201297 5.907705 2.744699 3.460409 4.708676 6.836127 6.972824 3.927121 2.181347 2.175178 3.442684 1.090815 8.075953 8.329922 9.256094 9.365962 2.789837 4.310987 5.020962 2.494597 4.350368 0.000000 3.131245 10.455243 4.586755 10.041781 5.902537 4.569370 2.187260 3.478859 7.057615 6.337717 8.640819 8.328496 7.733804 1.094117 3.965068 2.183081 3.459197 10.815849 12.309554 7.070586 5.760536 9.221196 8.254130 0.000000 4.838841 10.529285 2.762524 9.040880 5.206745 4.049546 3.453389 2.170739 5.314805 6.522859 7.736790 6.658718 7.671186 3.964742 1.093889 3.462350 2.191784 10.283488 11.485566 4.540555 6.803459 7.020936 8.659827 5.058852 0.000000 5.060098 12.392092 5.318252 11.613936 7.343873 5.883554 3.414043 3.919407 8.195755 8.133677 10.194616 9.577457 9.532572 2.171209 3.447457 1.095292 2.182874 12.571555 14.001485 7.876991 7.787568 10.293913 10.221266 2.505358 4.363377 0.000000 5.695264 12.435219 4.661816 11.211573 7.089366 5.701814 3.903614 3.428144 7.527425 8.216810 9.840372 8.918752 9.519034 3.451850 2.170129 2.180237 1.095206 12.360688 13.662938 6.902868 8.203914 9.406802 10.397676 4.353916 2.527197 2.503780 0.000000 7.563387 3.222430 6.854789 1.023394 4.765276 6.195451 8.729688 8.233825 3.933531 4.516462 2.073976 2.535150 3.379198 10.129169 9.287039 10.981590 10.605545 2.065415 2.505875 4.632081 5.484240 2.296470 3.749006 10.646644 9.164764 12.059313 11.452938 0.000000 9.528208 3.184034 9.175800 2.756383 6.936424 8.388463 10.872465 10.519712 6.310619 6.355346 4.125508 4.954004 5.012876 12.241794 11.635571 13.193803 12.918214 2.189100 1.105923 7.068618 7.123480 4.761187 4.861393 12.646932 11.565078 14.250157 13.800102 2.553807 0.000000 9.780994 2.565814 9.842803 3.371241 7.446367 8.894955 11.291835 11.126102 7.083694 6.590637 4.670531 5.800419 5.184463 12.614655 12.343474 13.682726 13.558570 2.148275 1.099168 7.976555 7.169438 5.843239 4.699279 12.895397 12.394774 14.705723 14.503607 3.575185 1.791943 0.000000 9.528841 3.178966 9.179870 2.761431 6.939324 8.391284 10.874822 10.523463 6.316262 6.355622 4.129180 4.960734 5.012698 12.243944 11.640266 13.196948 12.922516 2.188497 1.105943 7.075655 7.122010 4.770798 4.858297 12.648136 11.570721 14.253120 13.804968 2.563762 1.790766 1.791740 0.000000 C15H12N2OS 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 0 256.23829999999987 AuxInfo=1/0/N:19,17,16,15,14,9,10,12,13,18,5,11,8,7,6,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:31SO1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s1s3s5;s1;s3s7;s5;s5;s4;s9s11;s10s11;s7;s8;s14;s15s16;s2s4;s18;s9;s10;s12;s13;s14;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4786493 0.1211049 0.1120172 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= 8271 LenP2D= 26441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.61D-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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1160.15387108382 -1159.94198583677 0.211885247053 -1160.39393356362 -0.451947726854 -1160.46225981553 -0.068326251911 -1160.53290435569 -0.070644540152 -1160.53814546895 -0.005241113260 -1160.53913233393 -0.000986864985 -1160.53917273854 -0.000040404609 -1160.53919900976 -0.000026271219 -1160.53928659905 -0.000087589293 -1160.53928572397 0.000000875078 -1160.53928686909 -0.000001145112 -1160.53928692713 -0.000000058044 -1160.53928697719 -0.000000050062 -1160.53928697908 -0.000000001883 -1160.53928697921 -0.000000000134 -1160.53928697920 0.000000000008 -1160.53928697921 -0.000000000009 -1160.53928698 18 1.155700133756e+03 -5.405394686383e+03 1.746525516415e+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= 402653184 MDV= 96115812 LenX= 96115812 LenY= 96066087 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921999. 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= 1.11D-14 1.04D-09 XBig12= 1.35D+03 3.22D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.11D-14 1.04D-09 XBig12= 2.11D+02 2.78D+00. 93 vectors produced by pass 2 Test12= 1.11D-14 1.04D-09 XBig12= 1.21D+00 1.10D-01. 93 vectors produced by pass 3 Test12= 1.11D-14 1.04D-09 XBig12= 8.40D-04 3.10D-03. 80 vectors produced by pass 4 Test12= 1.11D-14 1.04D-09 XBig12= 2.11D-07 4.71D-05. 18 vectors produced by pass 5 Test12= 1.11D-14 1.04D-09 XBig12= 2.55D-11 4.54D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.04D-09 XBig12= 2.88D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 472 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 442.413 -4.445 189.426 0.045 0.007 78.006 772.172 -34.857 473.932 0.083 0.038 117.637 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1782S 2017-12-19T02:12:35.000+01:00 -88.11555 -18.75102 -14.05682 -14.00924 -10.02121 -9.97638 -9.96953 -9.94683 -9.94564 -9.93111 -9.92236 -9.92041 -9.91972 -9.91841 -9.91544 -9.91533 -9.91362 -9.91267 -9.91091 -7.71684 -5.73861 -5.73468 -5.72797 -0.96456 -0.89153 -0.87721 -0.79132 -0.77728 -0.73205 -0.71784 -0.69130 -0.68624 -0.67316 -0.65447 -0.60041 -0.58220 -0.55306 -0.54459 -0.53298 -0.51440 -0.49982 -0.45890 -0.44554 -0.43960 -0.43428 -0.41922 -0.40708 -0.40575 -0.39545 -0.38858 -0.38340 -0.38309 -0.37018 -0.36515 -0.35737 -0.35534 -0.34133 -0.33432 -0.32930 -0.31587 -0.31086 -0.30159 -0.28022 -0.27007 -0.23968 -0.23306 -0.23082 -0.21599 -0.21230 -0.19524 -0.09275 -0.04915 -0.04651 -0.04105 -0.02028 -0.01910 0.01743 0.03456 0.03775 0.08529 0.09640 0.09849 0.10753 0.11146 0.12085 0.12595 0.12948 0.13862 0.14466 0.15011 0.15318 0.16225 0.16890 0.17802 0.18544 0.19257 0.20693 0.21028 0.21681 0.23238 0.24078 0.24530 0.25249 0.25692 0.25997 0.26418 0.26962 0.28194 0.28672 0.29466 0.30211 0.31253 0.31506 0.32716 0.32979 0.33133 0.33276 0.34143 0.35219 0.35483 0.35504 0.35860 0.36854 0.37439 0.37458 0.37827 0.38645 0.39388 0.39582 0.40166 0.40817 0.41498 0.41531 0.42466 0.43093 0.43259 0.44746 0.46688 0.46820 0.49375 0.49480 0.50048 0.51226 0.52253 0.52568 0.56822 0.57609 0.58127 0.58510 0.60558 0.60691 0.60897 0.62511 0.62981 0.63656 0.64630 0.65105 0.66457 0.68484 0.69335 0.71428 0.72388 0.75498 0.76031 0.79692 0.81869 0.83336 0.86169 0.88648 0.90709 0.91420 0.92040 0.93515 0.94839 0.96536 0.97542 0.99220 1.00044 1.00281 1.03911 1.04049 1.05010 1.07115 1.10496 1.13059 1.14122 1.15657 1.17222 1.19998 1.20917 1.23613 1.27513 1.30249 1.39526 1.40697 1.45520 1.46365 1.49996 1.66299 5.09555 5.14003 5.26918 7.52125 22.26912 22.36324 22.39878 22.51178 22.53450 22.56355 22.56682 22.59124 22.59965 22.63913 22.65907 22.69044 22.72395 22.76700 22.77776 31.47823 31.55952 41.53017 191.79784 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.225120 -0.250783 -0.036144 -0.437653 0.558442 -0.382071 -0.338128 0.325929 -0.386675 -0.365933 0.489963 -0.447423 -0.357184 -0.278208 -0.350989 -0.239225 -0.213775 0.215101 -0.799129 0.276326 0.235665 0.221648 0.310304 0.246017 0.257543 0.230139 0.230890 0.312109 0.238156 0.271206 0.238761 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 N N C C C C C C C C C C C C C C C 0.225120 -0.250783 -0.036144 -0.125544 0.558442 -0.382071 -0.338128 0.325929 -0.110350 -0.130268 0.489963 -0.225774 -0.046880 -0.032191 -0.093447 -0.009085 0.017116 0.215101 -0.051007 0.00000 5.36741215e-01 1.27953574e+00 -2.82375234e-04 4.42412949e+02 -4.44484014e+00 1.89425952e+02 4.54952165e-02 7.45717507e-03 7.80061116e+01 -74.5724 -9.0145 -1.1325 0.0013 0.0015 0.0019 1.6568 28.7821 37.1114 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 -74.5722 28.7200 37.0084 64.4719 73.5994 81.7139 152.1334 152.8623 189.1074 204.3268 265.1222 278.9898 349.6762 360.3514 371.8069 398.9055 406.6816 437.7104 486.7979 504.4205 525.7055 554.5115 582.2460 584.5085 615.2018 615.7434 649.2128 651.6675 676.3394 682.7177 733.4984 743.7372 766.3756 817.1609 837.0348 843.8306 861.5694 863.8364 905.1327 930.6692 946.4964 977.9535 983.9757 984.2236 991.2631 1007.2505 1015.4730 1031.0826 1042.8828 1116.7664 1125.1901 1168.7535 1185.6362 1200.8597 1219.2591 1254.1459 1265.3321 1294.0783 1310.9729 1362.6741 1375.4216 1376.7771 1423.0907 1431.6780 1443.9531 1447.8747 1467.6979 1486.3515 1490.0638 1538.6181 1565.0599 1583.1127 1605.7799 1622.0237 1638.4421 2987.3284 3072.2340 3112.6368 3134.1371 3135.8015 3136.9300 3150.0895 3164.4325 3169.1833 3174.9641 3199.5180 3518.3763 1.0517 6.6320 4.3374 5.9569 5.0144 4.6539 4.9067 6.1476 5.7716 6.1341 5.3921 5.9061 5.3325 5.3036 4.8093 7.6867 2.9424 3.1717 8.9673 3.4066 5.1414 3.3407 2.9736 6.4246 5.1797 7.6822 8.0082 1.1819 6.4939 6.8213 2.5321 3.6742 1.5935 4.6448 1.3343 6.5359 1.5730 1.4148 8.0339 6.5771 1.3828 1.3638 1.7020 1.3185 1.3412 2.5926 2.2067 1.6632 5.0239 1.5781 1.3556 1.1635 1.3547 2.0964 3.2163 1.7596 1.8607 2.7762 1.4395 4.4250 4.3011 1.2715 3.7846 2.9653 2.5181 1.2107 1.0468 3.0515 2.2356 5.2531 6.1442 5.0777 7.2135 5.8608 5.3444 1.0385 1.0983 1.0902 1.0908 1.0856 1.0979 1.0903 1.0955 1.0945 1.0998 1.0944 1.0764 0.0034 0.0032 0.0035 0.0146 0.0160 0.0183 0.0669 0.0846 0.1216 0.1509 0.2233 0.2708 0.3842 0.4058 0.3917 0.7207 0.2867 0.3580 1.2520 0.5107 0.8372 0.6052 0.5939 1.2932 1.1550 1.7161 1.9887 0.2957 1.7502 1.8733 0.8027 1.1974 0.5514 1.8274 0.5508 2.7420 0.6879 0.6220 3.8780 3.3564 0.7299 0.7685 0.9709 0.7525 0.7765 1.5498 1.3407 1.0418 3.2193 1.1596 1.0112 0.9364 1.1220 1.7812 2.8171 1.6306 1.7553 2.7391 1.4577 4.8412 4.7941 1.4201 4.5158 3.5811 3.0934 1.4953 1.3286 3.9719 2.9245 7.3270 8.8670 7.4979 10.9590 9.0849 8.4531 5.4602 6.1080 6.2235 6.3129 6.2896 6.3653 6.3745 6.4635 6.4771 6.5320 6.6011 7.8510 0.0207 0.7385 5.0838 2.2888 7.1986 0.0319 0.2429 3.7463 1.5937 0.5627 0.0925 4.8101 1.0576 1.3759 10.6596 0.6941 0.0043 4.9134 0.9476 22.0223 2.1562 10.7879 0.8418 3.3674 4.1428 16.6859 22.0284 63.2232 18.8812 3.3391 22.2174 2.5417 77.6391 2.9849 18.8923 3.1140 65.3523 12.2690 54.1053 18.3194 2.8669 0.0206 43.7924 0.0284 3.7451 1.7075 12.0698 8.2420 5.6020 15.0897 14.4650 0.2010 74.1654 5.4189 128.3017 5.8768 50.9939 18.3995 101.6845 168.6457 14.2801 71.5994 23.4545 37.3995 10.0759 75.5631 20.3522 135.2483 607.3862 37.6150 8.4214 52.7950 3.3685 150.0663 119.0119 8.4666 14.4973 27.7159 6.7475 2.0939 7.6228 9.4680 17.8576 3.2984 26.8171 5.0985 14.4808 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.15 0.48 0.34 0.00 0.00 -0.51 0.15 -0.48 0.34 0.00 0.00 0.18 0.00 0.00 -0.29 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 0.13 0.00 0.00 0.10 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.04 0.00 0.00 0.10 0.00 0.00 0.21 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.20 0.00 0.00 -0.15 0.00 0.00 -0.24 0.00 0.00 -0.14 0.00 0.00 -0.15 0.00 0.00 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