Gaussian 09 GINC-KIMIK2069 CBGUSER 000202108 EM64L-G09RevD.01 8-Nov-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 238.20159999999987 0 1 AuxInfo=1/0/N:13,14,15,16,9,7,12,11,17,8,10,5,4,6,2,3,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:26SO1O1NN2NCC3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s3;s4;s4;s5s7;s1s4s5;s8;s1s8;s11;s11;s13;s14;s6s15s16;s7;s7;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24764.inp" -scrdir="/scratch/" chk=000202108.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 000202108 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 6 7 7 7 8 8 9 9 11 11 12 13 13 14 14 15 15 16 16 10 12 6 6 7 8 10 9 10 17 9 18 19 11 12 20 21 13 14 22 15 23 16 24 17 25 17 26 1.7558 1.7627 1.2196 1.2197 1.4903 1.4086 1.4506 1.5006 1.2946 1.4822 1.568 1.106 1.1069 1.4749 1.3594 1.1083 1.1078 1.4048 1.4049 1.0754 1.3946 1.0923 1.3942 1.0924 1.403 1.0965 1.4033 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 8 9 2 2 3 4 4 4 9 9 18 4 4 11 5 5 5 7 7 20 1 1 4 8 8 13 1 1 8 11 11 15 11 11 16 13 13 17 14 14 17 6 6 15 1 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 8 10 10 10 3 17 17 9 18 19 18 19 19 11 12 12 7 20 21 20 21 21 4 5 5 13 14 14 8 22 22 15 23 23 16 24 24 17 25 25 17 26 26 15 16 16 92.0451 133.15 107.8179 114.1341 107.4111 125.0288 117.4957 117.4754 101.3242 112.3004 109.8253 112.5013 112.1535 108.6254 120.5549 112.4707 126.8909 107.5854 108.9456 108.521 111.7277 112.213 107.7666 107.7454 136.9479 115.2216 119.3475 120.1787 120.4703 112.5457 119.577 127.8648 119.9245 120.0159 120.0596 119.9348 119.9296 120.1309 119.146 120.978 119.876 119.1458 121.0065 119.8476 119.324 119.2982 121.3777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 8 8 8 10 10 10 7 7 10 10 7 7 8 8 10 10 10 9 9 2 2 3 3 4 4 4 18 18 18 19 19 19 4 4 12 12 4 4 11 11 8 8 14 14 8 8 13 13 11 11 23 23 11 11 24 24 13 13 25 25 14 14 26 26 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 10 10 12 12 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 10 10 17 17 17 17 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 5 8 22 9 18 19 9 18 19 11 12 11 12 1 5 1 5 7 20 21 1 4 15 16 15 16 5 20 21 5 20 21 5 20 21 13 14 13 14 1 22 1 22 15 23 15 23 16 24 16 24 17 25 17 25 17 26 17 26 6 16 6 16 6 15 6 15 -7.3699 168.9463 2.3128 -178.8724 160.6499 40.3857 -80.5991 7.7806 -112.4836 126.5316 21.6221 -161.4793 173.2151 -9.8862 169.7553 -7.4658 11.136 -166.085 2.2893 -119.0015 123.9186 -173.0538 3.0676 -0.5396 179.3601 179.3514 -0.749 -6.236 113.2978 -125.5347 113.8859 -126.5803 -5.4127 -123.3005 -3.7667 117.4009 -126.8429 53.838 56.741 -122.5781 3.8084 -174.8858 -179.5311 1.7746 -179.5448 0.5082 -0.2277 179.8253 179.4231 0.2134 0.1117 -179.098 0.0667 -179.9479 -179.9863 -0.001 0.1616 -179.7204 179.3697 -0.5124 -179.8909 0.2116 0.1236 -179.7739 179.7761 -0.3264 -0.3404 179.5571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 156 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 26 26 26 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= 7750 NPrTT= 39723 LenC2= 6821 LenP2D= 22645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.03D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00317 0.00604 0.00846 0.00944 0.01406 0.01630 0.01714 0.01813 0.01953 0.02031 0.02062 0.02082 0.02100 0.02105 0.02118 0.02148 0.02324 0.02394 0.04335 0.04427 0.05654 0.05921 0.07866 0.08552 0.09614 0.11005 0.11679 0.15410 0.15930 0.15961 0.16001 0.16008 0.19229 0.21451 0.22006 0.22597 0.23092 0.23587 0.23958 0.24773 0.25000 0.25001 0.25146 0.26030 0.26588 0.26854 0.29199 0.31452 0.32586 0.32789 0.32878 0.33032 0.33114 0.33707 0.34067 0.34083 0.34545 0.34616 0.34776 0.35700 0.36598 0.41584 0.41738 0.43646 0.44780 0.45058 0.45509 0.47150 0.51195 0.65238 0.83537 0.95550 RFO step: Lambda=-2.61691042D-06. 1 2 3 0.00234286 0.00000409 0.00000000 0.00000319 0.00000108 0.00000108 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 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 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 3.43897 3.44228 2.44419 2.44464 2.80888 2.65954 2.68377 2.85636 2.46308 2.79173 2.99707 2.09063 2.08265 2.78697 2.61300 2.08852 2.08420 2.69401 2.69315 2.05355 2.65333 2.06834 2.65485 2.06648 2.67154 2.06546 2.66970 2.06548 1.54743 2.34653 1.87374 2.01829 1.82613 2.16411 2.05939 2.05969 1.76072 1.93105 1.95517 1.96652 1.95044 1.89814 2.15613 1.95713 2.16889 1.87943 1.90153 1.90653 1.93943 1.95003 1.88632 1.91734 2.29823 2.06585 2.08791 2.12453 2.07059 1.97894 2.07539 2.22309 2.11280 2.08274 2.08722 2.11077 2.09208 2.07955 2.07405 2.12627 2.08275 2.07601 2.12543 2.08169 2.08093 2.08015 2.12211 -0.08536 2.98965 0.04942 3.08437 2.96137 0.87633 -1.24483 0.16320 -1.92183 2.24019 0.33917 -2.84958 3.11626 -0.07249 2.97990 -0.10518 0.10822 -2.97687 0.12457 -1.98066 2.24550 -3.08722 -0.01680 -0.01219 3.13102 3.13184 -0.00814 -0.17642 1.90480 -2.27002 1.88292 -2.31905 -0.21067 -2.25682 -0.17560 1.93277 -2.57634 0.58399 0.61811 -2.50475 0.00121 -3.02287 3.09525 0.07117 -3.11496 0.05816 0.00847 -3.10160 3.12035 0.02178 -0.00268 -3.10125 -0.01124 -3.13613 3.09874 -0.02614 -0.00009 -3.13032 3.09878 -0.03145 -3.13154 0.00840 -0.00623 3.13371 3.13716 -0.00278 -0.01551 3.12773 -0.00005 -0.00010 0.00019 0.00018 -0.00018 -0.00003 0.00027 -0.00010 0.00001 0.00031 -0.00003 0.00001 -0.00001 -0.00015 0.00012 -0.00002 -0.00002 0.00017 0.00001 0.00014 0.00006 0.00003 0.00009 0.00008 -0.00002 0.00002 -0.00006 0.00002 0.00009 -0.00002 0.00000 0.00001 -0.00002 0.00024 -0.00011 -0.00013 0.00001 -0.00003 -0.00002 0.00003 0.00002 0.00000 -0.00036 -0.00002 0.00037 0.00009 -0.00002 -0.00008 -0.00002 0.00004 -0.00001 -0.00008 0.00015 -0.00007 0.00019 -0.00018 -0.00001 0.00000 0.00011 -0.00010 -0.00003 0.00003 0.00000 0.00001 0.00002 -0.00003 -0.00004 -0.00001 0.00005 -0.00005 -0.00003 0.00008 -0.00007 -0.00005 0.00012 0.00008 0.00004 -0.00014 -0.00007 -0.00004 -0.00006 -0.00002 0.00003 0.00001 0.00004 0.00006 -0.00004 -0.00001 -0.00010 -0.00006 -0.00004 -0.00001 0.00001 -0.00001 -0.00002 0.00005 0.00007 0.00003 0.00006 0.00005 -0.00006 -0.00007 -0.00003 -0.00001 -0.00001 -0.00004 -0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00010 -0.00005 0.00002 0.00007 0.00017 0.00007 0.00005 -0.00004 0.00002 0.00002 -0.00003 -0.00004 -0.00003 -0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00029 0.00061 0.00011 0.00011 -0.00017 -0.00017 -0.00024 -0.00005 -0.00001 0.00020 0.00024 -0.00002 0.00007 0.00004 -0.00017 -0.00001 0.00003 -0.00014 -0.00002 -0.00003 0.00012 0.00001 0.00003 0.00004 -0.00011 -0.00003 -0.00001 -0.00003 -0.00008 -0.00010 0.00029 0.00015 -0.00004 0.00007 -0.00003 -0.00004 -0.00016 0.00014 -0.00014 0.00005 0.00019 -0.00007 -0.00047 0.00016 0.00026 0.00006 0.00019 -0.00019 0.00010 -0.00015 0.00000 0.00003 -0.00010 -0.00001 0.00021 -0.00043 0.00024 -0.00014 0.00012 0.00014 -0.00011 -0.00007 0.00018 -0.00010 -0.00019 0.00030 -0.00015 0.00012 0.00003 -0.00016 0.00014 0.00002 -0.00013 -0.00015 0.00028 0.00153 0.00018 -0.00188 -0.00071 0.00043 0.00041 0.00050 -0.00086 -0.00089 -0.00079 -0.00066 -0.00189 0.00073 -0.00050 0.00002 0.00117 -0.00094 0.00021 0.00019 -0.00007 -0.00007 0.00059 -0.00085 -0.00010 0.00005 0.00040 0.00055 0.00044 0.00077 0.00073 0.00053 0.00085 0.00082 0.00061 0.00094 0.00090 -0.00059 -0.00094 0.00079 0.00043 0.00171 0.00042 0.00045 -0.00084 -0.00011 -0.00026 0.00022 0.00008 0.00015 -0.00001 -0.00020 -0.00036 -0.00018 0.00001 -0.00004 0.00015 0.00013 -0.00008 0.00028 0.00007 0.00026 0.00011 0.00009 -0.00007 -0.00024 -0.00009 -0.00004 0.00012 -0.00107 -0.00195 -0.00041 -0.00040 -0.00007 0.00030 0.00161 -0.00026 0.00002 0.00063 -0.00083 0.00008 -0.00012 -0.00034 0.00048 -0.00003 -0.00009 0.00059 0.00001 0.00037 -0.00009 0.00004 0.00011 0.00016 0.00021 0.00015 -0.00009 0.00013 0.00069 -0.00054 -0.00076 -0.00049 0.00013 0.00077 -0.00037 -0.00039 0.00018 -0.00057 -0.00007 0.00034 -0.00014 0.00024 -0.00079 -0.00032 0.00097 -0.00002 -0.00039 0.00000 -0.00009 0.00069 -0.00021 -0.00030 0.00084 -0.00050 0.00028 0.00009 -0.00041 0.00036 0.00052 -0.00070 0.00009 0.00031 -0.00039 0.00023 0.00045 -0.00069 0.00021 -0.00041 0.00021 0.00017 -0.00055 0.00038 0.00009 0.00020 -0.00029 0.00092 0.00165 -0.00327 -0.00162 -0.00197 -0.00221 -0.00206 0.00482 0.00458 0.00473 0.00618 0.00309 -0.00107 -0.00416 -0.00376 -0.00445 0.00157 0.00089 0.00184 0.00219 0.00266 0.00076 0.00155 0.00079 0.00003 -0.00117 -0.00193 -0.00419 -0.00474 -0.00459 -0.00461 -0.00515 -0.00501 -0.00415 -0.00469 -0.00455 -0.00309 -0.00068 0.00042 0.00283 0.00483 0.00291 0.00165 -0.00026 0.00084 0.00076 -0.00149 -0.00157 -0.00136 -0.00116 0.00103 0.00122 0.00109 0.00052 0.00118 0.00061 -0.00017 0.00018 -0.00034 0.00001 -0.00099 -0.00021 -0.00044 0.00034 0.00053 -0.00025 0.00019 -0.00059 -0.00078 -0.00134 -0.00029 -0.00029 -0.00024 0.00013 0.00137 -0.00031 0.00001 0.00083 -0.00059 0.00006 -0.00005 -0.00030 0.00031 -0.00003 -0.00007 0.00046 -0.00001 0.00034 0.00003 0.00005 0.00014 0.00020 0.00009 0.00011 -0.00010 0.00010 0.00061 -0.00065 -0.00047 -0.00035 0.00008 0.00084 -0.00040 -0.00044 0.00002 -0.00044 -0.00021 0.00038 0.00005 0.00017 -0.00126 -0.00017 0.00123 0.00003 -0.00020 -0.00019 0.00000 0.00055 -0.00021 -0.00027 0.00075 -0.00051 0.00048 -0.00035 -0.00017 0.00022 0.00065 -0.00056 -0.00002 0.00023 -0.00021 0.00013 0.00026 -0.00039 0.00007 -0.00030 0.00023 0.00001 -0.00042 0.00041 -0.00004 0.00005 -0.00001 0.00245 0.00183 -0.00516 -0.00233 -0.00153 -0.00180 -0.00156 0.00396 0.00370 0.00394 0.00551 0.00120 -0.00034 -0.00466 -0.00374 -0.00328 0.00064 0.00110 0.00203 0.00212 0.00260 0.00134 0.00070 0.00069 0.00008 -0.00077 -0.00139 -0.00374 -0.00397 -0.00386 -0.00407 -0.00430 -0.00419 -0.00353 -0.00376 -0.00365 -0.00368 -0.00162 0.00121 0.00326 0.00654 0.00333 0.00211 -0.00111 0.00072 0.00050 -0.00127 -0.00150 -0.00120 -0.00117 0.00083 0.00086 0.00091 0.00053 0.00115 0.00076 -0.00004 0.00010 -0.00005 0.00009 -0.00073 -0.00010 -0.00036 0.00027 0.00029 -0.00033 0.00015 -0.00048 3.43818 3.44094 2.44390 2.44434 2.80864 2.65967 2.68514 2.85605 2.46309 2.79256 2.99648 2.09069 2.08260 2.78667 2.61332 2.08849 2.08413 2.69446 2.69314 2.05388 2.65336 2.06839 2.65499 2.06668 2.67163 2.06557 2.66960 2.06558 1.54804 2.34588 1.87326 2.01795 1.82621 2.16494 2.05899 2.05926 1.76074 1.93062 1.95496 1.96690 1.95049 1.89831 2.15487 1.95696 2.17011 1.87946 1.90132 1.90634 1.93944 1.95058 1.88611 1.91707 2.29897 2.06534 2.08839 2.12419 2.07042 1.97917 2.07604 2.22253 2.11278 2.08297 2.08701 2.11090 2.09234 2.07916 2.07412 2.12597 2.08299 2.07602 2.12501 2.08209 2.08089 2.08020 2.12210 -0.08291 2.99149 0.04426 3.08204 2.95984 0.87453 -1.24639 0.16717 -1.91814 2.24412 0.34468 -2.84838 3.11591 -0.07714 2.97616 -0.10846 0.10886 -2.97577 0.12660 -1.97854 2.24809 -3.08587 -0.01610 -0.01150 3.13109 3.13107 -0.00952 -0.18016 1.90083 -2.27387 1.87885 -2.32334 -0.21486 -2.26035 -0.17936 1.92913 -2.58002 0.58237 0.61931 -2.50148 0.00776 -3.01954 3.09736 0.07006 -3.11424 0.05866 0.00720 -3.10309 3.11914 0.02061 -0.00186 -3.10040 -0.01033 -3.13560 3.09989 -0.02538 -0.00013 -3.13022 3.09873 -0.03136 -3.13226 0.00830 -0.00658 3.13399 3.13745 -0.00312 -0.01536 3.12725 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000370 0.000088 0.009546 0.002342 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.655309e-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 1 1 2 3 4 4 4 5 5 6 7 7 7 8 8 9 9 11 11 12 13 13 14 14 15 15 16 16 10 12 6 6 7 8 10 9 10 17 9 18 19 11 12 20 21 13 14 22 15 23 16 24 17 25 17 26 1.8198 1.8216 1.2934 1.2936 1.4864 1.4074 1.4202 1.5115 1.3034 1.4773 1.586 1.1063 1.1021 1.4748 1.3827 1.1052 1.1029 1.4256 1.4252 1.0867 1.4041 1.0945 1.4049 1.0935 1.4137 1.093 1.4127 1.093 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 10 7 7 8 9 2 2 3 4 4 4 9 9 18 4 4 11 5 5 5 7 7 20 1 1 4 8 8 13 1 1 8 11 11 15 11 11 16 13 13 17 14 14 17 6 6 15 1 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 8 10 10 10 3 17 17 9 18 19 18 19 19 11 12 12 7 20 21 20 21 21 4 5 5 13 14 14 8 22 22 15 23 23 16 24 24 17 25 25 17 26 26 15 16 16 88.6612 134.4461 107.3573 115.6397 104.6293 123.9941 117.9941 118.0117 100.8819 110.6411 112.0231 112.6731 111.7522 108.7556 123.5372 112.1354 124.268 107.6834 108.9494 109.236 111.1214 111.7287 108.078 109.8554 131.6786 118.3646 119.6285 121.7269 118.6362 113.3852 118.9112 127.3738 121.0544 119.3322 119.5889 120.938 119.8675 119.1493 118.8341 121.8261 119.333 118.9467 121.7783 119.2718 119.2283 119.1838 121.5878 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 12 12 10 10 8 8 8 10 10 10 7 7 10 10 7 7 8 8 10 10 10 9 9 2 2 3 3 4 4 4 18 18 18 19 19 19 4 4 12 12 4 4 11 11 8 8 14 14 8 8 13 13 11 11 23 23 11 11 24 24 13 13 25 25 14 14 26 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 10 10 12 12 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 10 10 17 17 17 17 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 5 8 22 9 18 19 9 18 19 11 12 11 12 1 5 1 5 7 20 21 1 4 15 16 15 16 5 20 21 5 20 21 5 20 21 13 14 13 14 1 22 1 22 15 23 15 23 16 24 16 24 17 25 17 25 17 26 17 26 6 16 6 16 6 15 6 -4.8905 171.2946 2.8314 176.7215 169.674 50.2102 -71.3237 9.3509 -110.1129 128.3532 19.4328 -163.2687 178.5483 -4.1532 170.736 -6.0267 6.2004 -170.5623 7.1372 -113.4835 128.6574 -176.8845 -0.9626 -0.6984 179.394 179.4414 -0.4663 -10.1081 109.1368 -130.0624 107.8835 -132.8716 -12.0708 -129.306 -10.061 110.7398 -147.6135 33.4603 35.4149 -143.5113 0.0695 -173.1976 177.3447 4.0776 -178.474 3.3323 0.4853 -177.7083 178.7827 1.2479 -0.1538 -177.6886 -0.6441 -179.687 177.545 -1.498 -0.0052 -179.3539 177.547 -1.8017 -179.424 0.4814 -0.3567 179.5486 179.7459 -0.1595 -0.8889 -DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 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 0 238.20159999999987 AuxInfo=1/0/N:13,14,15,16,9,7,12,11,17,8,10,5,4,6,2,3,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:26SO1O1NN2NCC3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s3;s4;s4;s5s7;s1s4s5;s8;s1s8;s11;s11;s13;s14;s6s15s16;s7;s7;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.860770 0.000000 8.956983 2.163921 0.000000 2.596035 7.315133 7.099565 0.000000 2.842616 9.529688 9.320381 2.319562 0.000000 8.281876 1.219564 1.219682 6.572478 8.816766 0.000000 3.929505 7.443985 7.074341 1.490304 2.476363 6.660110 0.000000 2.606261 6.389457 6.392387 1.408633 3.548749 5.735784 2.660209 0.000000 4.006816 8.988701 8.629865 2.365866 1.500649 8.225522 1.567995 3.745375 0.000000 1.755778 8.650439 8.527376 1.450564 1.294554 7.962483 2.376578 2.399854 2.256193 0.000000 4.051251 4.943965 4.943338 2.504398 4.797576 4.260916 3.213304 1.474920 4.633408 3.778307 0.000000 1.762736 7.179529 7.362380 2.301273 3.818831 6.634745 3.746669 1.359362 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H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74104 1.22735 0.97762 1.00729 1.09720 0.82706 1.79494 1.79393 1.80801 0.21038 0.21063 0.20889 0.66883 0.65430 0.82843 0.37395 0.37909 0.83619 1.13260 0.85893 0.98216 0.90704 1.24572 1.07201 1.03252 0.35685 0.35540 0.24067 1.13260 0.85893 0.98214 0.90681 1.30793 1.03125 1.01115 0.39360 0.33174 0.22787 1.15925 0.83097 0.82453 0.73629 0.94315 0.95191 1.16780 0.11268 0.16178 0.42988 1.15976 0.83038 0.87978 0.75444 1.10782 0.86322 0.94121 0.29137 -0.07207 0.26468 1.15949 0.83052 0.90118 0.55715 1.03132 0.98461 0.96886 0.19260 0.26911 0.06564 1.17434 0.81425 0.73665 0.62856 0.92122 0.74212 0.96376 0.11252 0.05249 0.21384 1.17429 0.81404 0.76151 0.25334 0.89002 0.87485 0.84090 -0.22179 -0.09035 0.17533 1.17437 0.81417 0.73695 0.66246 0.80863 0.85720 0.95940 0.09503 0.12404 0.24806 1.17441 0.81414 0.77680 0.44051 0.82533 0.90300 0.84653 0.19217 0.00296 0.23173 1.17434 0.81386 0.75869 0.42937 0.90334 0.79183 0.92089 -0.10423 0.18561 -0.23062 1.17422 0.81415 0.73630 0.73314 0.82403 0.96296 0.88622 0.09570 0.22999 0.31045 1.17436 0.81397 0.75250 0.56408 0.92049 0.78053 0.92641 0.06732 0.22884 0.15414 1.17435 0.81397 0.75154 0.55728 0.92666 0.78037 0.92294 0.08342 0.21104 0.14214 1.17437 0.81402 0.75485 0.55584 0.93785 0.75976 0.92626 0.11182 0.19497 0.12559 1.17436 0.81402 0.75451 0.55616 0.92861 0.76594 0.93053 0.09574 0.21208 0.13017 1.17437 0.81397 0.76860 0.35920 0.78494 0.85192 0.94970 -0.03253 0.18469 -0.19822 0.51322 0.24408 0.51466 0.24730 0.51202 0.25056 0.51188 0.25037 0.51002 0.19006 0.51351 0.21913 0.51442 0.21913 0.50568 0.20795 0.50583 0.20735 1.1471 0.4163 0.0307 1.2206 -156.2966 -96.6782 -101.0397 6.8245 -1.9952 -3.3223 -38.2918 21.3266 16.9651 6.8245 -1.9952 -3.3223 -63.6218 34.6818 -18.7152 -13.5947 -4.0484 -10.6157 -29.2606 11.7292 -0.1091 -6.7920 -7939.8749 -866.9269 -426.6525 200.1479 -46.0411 151.9071 110.3403 -41.3053 110.3840 -1139.1792 -1159.6730 -226.8067 51.6082 -12.5533 63.4194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.20159999999987 AuxInfo=1/0/N:13,14,15,16,9,7,12,11,17,8,10,5,4,6,2,3,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:26SO1O1NN2NCC3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s3;s4;s4;s5s7;s1s4s5;s8;s1s8;s11;s11;s13;s14;s6s15s16;s7;s7;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.957015 0.000000 9.129211 2.284172 0.000000 2.661641 7.508302 7.212654 0.000000 2.857467 9.817669 9.460264 2.339795 0.000000 8.367064 1.293410 1.293646 6.673420 8.978609 0.000000 3.986815 7.803333 7.203132 1.486395 2.501278 6.855360 0.000000 2.688786 6.477330 6.486420 1.407365 3.579142 5.773143 2.668277 0.000000 4.042120 9.380912 8.763083 2.369555 1.511520 8.437910 1.585982 3.767524 0.000000 1.819823 8.805894 8.610576 1.420191 1.303406 8.029738 2.342186 2.393190 2.231307 0.000000 4.119832 5.037493 5.036902 2.539517 4.866507 4.298683 3.289985 1.474802 4.716263 3.787359 0.000000 1.821577 7.166493 7.470391 2.314986 3.841792 6.632143 3.766428 1.382742 4.506130 2.544601 2.526558 0.000000 4.816301 4.179611 4.802518 3.756523 5.989632 3.775583 4.541506 2.507235 5.948140 4.851578 1.425606 3.046967 0.000000 5.148588 4.803373 4.179495 3.079545 5.344440 3.776173 3.327029 2.533118 4.845352 4.463646 1.425156 3.744255 2.451694 0.000000 6.204626 2.776278 3.653227 4.957746 7.247048 2.494128 5.523117 3.802882 7.031962 6.159135 2.463520 4.420057 1.404082 2.833331 0.000000 6.468417 3.651567 2.775273 4.462467 6.719199 2.492728 4.567776 3.819930 6.119263 5.856080 2.462410 4.930680 2.831019 1.404887 2.467136 0.000000 6.899848 2.376793 2.377208 5.223387 7.542741 1.477319 5.514744 4.295844 7.086918 6.563887 2.821371 5.185363 2.425831 2.427092 1.413718 1.412746 0.000000 4.527751 7.461939 6.983802 2.143050 3.182372 6.588027 1.106315 2.990027 2.256539 3.027333 3.353846 4.127074 4.383288 3.459380 5.271387 4.523159 5.310882 0.000000 4.737338 7.561898 6.663454 2.156972 3.318005 6.494405 1.102093 3.117687 2.241756 3.161940 3.392395 4.340965 4.734495 2.964227 5.523264 4.095307 5.242480 1.795162 0.000000 4.682472 9.892542 9.053747 3.051173 2.142687 8.861280 2.236078 4.437260 1.105198 2.927810 5.308201 5.195188 6.638882 5.207927 7.655637 6.444375 7.554427 3.057512 2.399447 0.000000 4.761005 9.868854 9.285454 3.206332 2.144660 8.961782 2.242073 4.533476 1.102909 3.028787 5.409865 5.265718 6.534754 5.559359 7.581083 6.749980 7.656951 2.430283 2.934847 1.787280 0.000000 2.532394 6.923936 7.486225 3.361488 4.894816 6.545136 4.790089 2.217448 5.591689 3.602890 2.895581 1.086689 2.968577 4.174855 4.244040 5.167293 5.178516 5.084467 5.292455 6.262884 6.342551 0.000000 4.504993 4.836646 5.771852 4.011101 6.037316 4.655960 4.966934 2.711537 6.219874 4.857916 2.181530 2.793176 1.094518 3.443124 2.164965 3.925082 3.419434 4.775937 5.362835 7.013129 6.754372 2.505741 0.000000 5.116600 5.767422 4.828345 2.834321 4.874823 4.650314 2.833352 2.762405 4.236747 4.165943 2.186116 4.020323 3.445880 1.093537 3.926271 2.160127 3.416257 3.223881 2.196684 4.408271 5.024197 4.628449 4.351836 0.000000 6.910717 2.431050 3.975853 5.904426 8.143537 2.691630 6.511230 4.692859 7.995310 7.030764 3.463841 5.119550 2.187388 3.925934 1.092995 3.446899 2.169599 6.185266 6.574196 8.671433 8.495556 4.774769 2.521136 5.018830 0.000000 7.321798 3.972696 2.428098 5.167292 7.309752 2.688711 5.054284 4.717375 6.552843 6.562478 3.462715 5.879384 3.923617 2.187627 3.446608 1.093005 2.168072 5.049909 4.377961 6.729252 7.169138 6.164439 5.017705 2.513456 4.331168 0.000000 1.1408312 0.1891622 0.1670056 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= 188 189 189 189 189 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 39723 LenC2= 6782 LenP2D= 22463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.13D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 187 188 188 188 188 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1135.79552570171 -1135.80107848558 -0.005552783868 -1133.18395695340 2.617121532182 -1135.88042818115 -2.696471227751 -1136.12957937002 -0.249151188870 -1136.15380152923 -0.024222159211 -1136.17834048545 -0.024538956224 -1136.17973421477 -0.001393729317 -1136.18025016210 -0.000515947329 -1136.18089946617 -0.000649304070 -1136.18104965460 -0.000150188429 -1136.18113290181 -0.000083247212 -1136.18117192731 -0.000039025500 -1136.18118248105 -0.000010553739 -1136.18118584664 -0.000003365595 -1136.18128130272 -0.000095456079 -1136.18128161998 -0.000000317261 -1136.18128150402 0.000000115967 -1136.18128166226 -0.000000158242 -1136.18128167348 -0.000000011219 -1136.18128167374 -0.000000000259 -1136.18128167387 -0.000000000131 -1136.18128167392 -0.000000000046 -1136.18128167393 -0.000000000012 -1136.18128167 24 1.132701580380e+03 -5.114112427577e+03 1.621633660188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.51291963e-01 1.63766122e-01 1.20948105e-02 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 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.038248768 -0.028143266 0.005783252 -0.049932242 -0.017385826 0.081860479 -0.035105212 0.033391443 -0.084572846 0.005587962 0.000319456 0.008926098 0.018551283 0.000287126 0.004897522 0.070653640 -0.013167589 0.002317959 -0.008249368 -0.004600652 -0.005741156 -0.006479721 0.018029857 -0.008967944 0.006996211 0.000597205 -0.002376530 -0.028958865 0.027803890 -0.012824315 0.015805415 -0.006029107 0.001089776 -0.012768035 -0.004210778 0.006443258 -0.000111214 -0.004318786 0.006496126 0.001636963 0.004970745 -0.006487383 -0.011626210 -0.001906166 0.009780117 -0.008109389 0.005493262 -0.011282323 0.007775475 -0.001670387 0.000882764 -0.000627702 -0.002314402 0.000616369 0.000486757 0.001219910 0.002479084 -0.001047247 -0.000562141 0.001847273 -0.000686845 -0.001271822 -0.001970259 -0.003753719 -0.006448730 0.001241193 0.001320978 0.000272421 0.000771248 0.000778058 -0.000357189 -0.001120801 0.000019286 0.000882906 -0.002260373 -0.000405028 -0.000881379 0.002171410 0.084572846 0.019805244 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1136.20311814524 -1136.20320640813 -0.000088262896 -1136.20318993364 0.000016474489 -1136.20321014057 -0.000020206927 -1136.20321071595 -0.000000575381 -1136.20321073216 -0.000000016206 -1136.20321084951 -0.000000117353 -1136.20321085401 -0.000000004495 -1136.20321085414 -0.000000000133 -1136.20321085418 -0.000000000040 -1136.20321085419 -0.000000000006 -1136.20321085 11 1.131829191364e+03 -5.080895261669e+03 1.605563949696e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74109 1.22727 0.97866 1.00660 1.10179 0.85149 1.79338 1.79444 1.80663 0.21091 0.21083 0.20936 0.64412 0.65570 0.80655 0.38877 0.44632 0.81109 1.13276 0.85883 0.99107 0.93118 1.20815 1.05860 1.01848 0.36669 0.35353 0.29270 1.13276 0.85883 0.99099 0.93090 1.31474 0.99833 0.97239 0.42446 0.32135 0.26796 1.15918 0.83104 0.82090 0.71924 0.95084 0.96925 1.16534 0.10128 0.16138 0.41399 1.15985 0.83027 0.88690 0.77544 1.09217 0.86517 0.93023 0.27817 -0.03356 0.24217 1.15966 0.83048 0.89400 0.64462 1.00253 0.95920 0.94846 0.17488 0.23765 0.12466 1.17435 0.81423 0.73682 0.63326 0.91675 0.74841 0.95791 0.11244 0.05932 0.20591 1.17432 0.81407 0.76249 0.26335 0.88618 0.86962 0.83673 -0.22305 -0.08447 0.15751 1.17437 0.81416 0.73620 0.67244 0.80590 0.86510 0.95017 0.09798 0.13958 0.23212 1.17445 0.81413 0.77300 0.44825 0.83455 0.87519 0.84114 0.18609 0.03017 0.20802 1.17437 0.81388 0.75727 0.45518 0.89740 0.81603 0.88407 -0.10326 0.11397 -0.17125 1.17433 0.81414 0.73436 0.76970 0.80762 0.94537 0.86360 0.11677 0.21892 0.29364 1.17437 0.81400 0.75122 0.57768 0.91744 0.80608 0.89139 0.05001 0.22153 0.15884 1.17436 0.81400 0.75032 0.56214 0.92681 0.80910 0.88273 0.07679 0.19810 0.13531 1.17438 0.81402 0.75484 0.56699 0.94131 0.79093 0.88226 0.11830 0.17925 0.14280 1.17438 0.81402 0.75470 0.56884 0.92404 0.79943 0.89108 0.09797 0.20103 0.15367 1.17439 0.81401 0.76850 0.36068 0.77797 0.87234 0.92384 -0.07065 0.10078 -0.10437 0.51294 0.23812 0.51658 0.25284 0.51301 0.24881 0.51322 0.24533 0.50642 0.20846 0.51364 0.22747 0.51547 0.24134 0.50604 0.20499 0.50625 0.20473 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 S O O N N N C C C C C C C C C C C H H H H H H H H H 0.315013 -0.211999 -0.212699 -0.292440 -0.026810 0.023854 -0.359399 0.543235 -0.488033 -0.184997 0.362328 -0.738437 -0.362560 -0.329655 -0.365078 -0.379169 0.382502 0.248941 0.230581 0.238181 0.241446 0.285119 0.258891 0.243192 0.288969 0.289024 0.00000 9.92173562e-01 2.21293748e-01 2.77364953e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5219 0.5625 0.0070 2.5838 -159.8306 -96.0039 -101.8716 6.9076 -3.6330 -5.3689 -40.5952 23.2315 17.3638 6.9076 -3.6330 -5.3689 -21.7733 34.2389 -33.6845 -8.6239 3.6604 -12.3608 -28.0842 10.7117 -2.8183 -10.4924 -8383.8510 -881.1064 -449.5682 126.6520 -102.4766 106.4761 179.6275 -86.7673 183.9294 -1180.9351 -1185.6044 -215.2572 82.1056 -26.8788 44.9178 0 -1136.2032109 8.211E-9 1.765E-4 -30.1815725,17.2720289,12.9095436,5.1356257,-2.7010365,-3.9916515 C01 [X(C11H9N3O2S1)] 0.9921736 0.2212937 0.0027736 @ -0.000189885 0.000175761 0.000169518 0.000012412 -0.000076120 0.000223484 0.000083474 0.000166541 -0.000165792 -0.000407825 0.000140952 -0.000537346 -0.000037119 0.000170306 -0.000074662 -0.000409737 -0.000086643 -0.000108842 0.000095068 -0.000054557 0.000066247 -0.000267052 0.000006251 0.000495504 -0.000095023 -0.000123027 0.000079389 0.000400599 -0.000183500 0.000069378 0.000285394 0.000314838 -0.000000849 0.000456164 -0.000132457 -0.000236752 -0.000093844 -0.000088333 0.000040927 0.000104183 -0.000070239 0.000036952 -0.000179389 0.000023505 -0.000013797 -0.000253163 0.000006810 -0.000010623 0.000548868 0.000000490 0.000023933 -0.000031217 -0.000050421 0.000034560 -0.000012515 -0.000012399 0.000013089 0.000011683 -0.000018669 0.000018885 0.000057552 -0.000027135 -0.000029472 -0.000158461 -0.000084691 -0.000030452 -0.000006790 -0.000045830 0.000006204 0.000032239 0.000029337 -0.000070206 0.000009684 0.000002580 0.000040938 0.000044701 0.000016650 -0.000040213 238.20159999999987 AuxInfo=1/0/N:13,14,15,16,9,7,12,11,17,8,10,5,4,6,2,3,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:26SO1O1NN2NCC3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s3;s4;s4;s5s7;s1s4s5;s8;s1s8;s11;s11;s13;s14;s6s15s16;s7;s7;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000202108 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H9N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.20159999999987 0 1 AuxInfo=1/0/N:13,14,15,16,9,7,12,11,17,8,10,5,4,6,2,3,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:26SO1O1NN2NCC3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s3;s4;s4;s5s7;s1s4s5;s8;s1s8;s11;s11;s13;s14;s6s15s16;s7;s7;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10842.inp" -scrdir="/scratch/" chk=000202108-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 000202108 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000554 0.000181 0.099938 0.024142 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.225034e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1207.2989286212 196 456 196 64 64 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 26 26 26 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 0 238.20159999999987 AuxInfo=1/0/N:13,14,15,16,9,7,12,11,17,8,10,5,4,6,2,3,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:26SO1O1NN2NCC3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s3;s4;s4;s5s7;s1s4s5;s8;s1s8;s11;s11;s13;s14;s6s15s16;s7;s7;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.957015 0.000000 9.129211 2.284173 0.000000 2.661642 7.508302 7.212654 0.000000 2.857467 9.817668 9.460264 2.339795 0.000000 8.367064 1.293410 1.293647 6.673420 8.978609 0.000000 3.986815 7.803333 7.203131 1.486395 2.501278 6.855360 0.000000 2.688786 6.477330 6.486420 1.407365 3.579141 5.773143 2.668277 0.000000 4.042120 9.380912 8.763083 2.369555 1.511520 8.437910 1.585982 3.767523 0.000000 1.819824 8.805893 8.610576 1.420191 1.303406 8.029737 2.342186 2.393190 2.231307 0.000000 4.119832 5.037493 5.036903 2.539517 4.866506 4.298683 3.289985 1.474802 4.716263 3.787359 0.000000 1.821576 7.166493 7.470391 2.314986 3.841791 6.632143 3.766428 1.382742 4.506129 2.544601 2.526558 0.000000 4.816300 4.179611 4.802519 3.756523 5.989631 3.775584 4.541506 2.507235 5.948140 4.851578 1.425607 3.046968 0.000000 5.148588 4.803372 4.179495 3.079545 5.344440 3.776172 3.327029 2.533118 4.845352 4.463646 1.425156 3.744255 2.451694 0.000000 6.204625 2.776278 3.653227 4.957746 7.247047 2.494128 5.523117 3.802882 7.031962 6.159134 2.463519 4.420057 1.404082 2.833330 0.000000 6.468416 3.651567 2.775274 4.462466 6.719198 2.492728 4.567775 3.819930 6.119263 5.856079 2.462410 4.930679 2.831019 1.404886 2.467136 0.000000 6.899848 2.376793 2.377209 5.223387 7.542741 1.477319 5.514745 4.295845 7.086918 6.563887 2.821372 5.185363 2.425831 2.427092 1.413718 1.412747 0.000000 4.527751 7.461939 6.983802 2.143049 3.182372 6.588027 1.106315 2.990027 2.256539 3.027333 3.353846 4.127074 4.383288 3.459380 5.271386 4.523158 5.310881 0.000000 4.737338 7.561897 6.663454 2.156972 3.318005 6.494405 1.102093 3.117687 2.241756 3.161940 3.392395 4.340965 4.734495 2.964227 5.523263 4.095307 5.242480 1.795162 0.000000 4.682472 9.892542 9.053747 3.051173 2.142687 8.861280 2.236077 4.437260 1.105198 2.927809 5.308200 5.195187 6.638882 5.207928 7.655637 6.444374 7.554427 3.057512 2.399447 0.000000 4.761005 9.868854 9.285453 3.206332 2.144660 8.961782 2.242073 4.533476 1.102909 3.028787 5.409865 5.265717 6.534754 5.559359 7.581083 6.749979 7.656951 2.430284 2.934847 1.787279 0.000000 2.532394 6.923937 7.486226 3.361489 4.894816 6.545136 4.790090 2.217448 5.591690 3.602891 2.895582 1.086690 2.968578 4.174855 4.244040 5.167294 5.178517 5.084468 5.292456 6.262885 6.342551 0.000000 4.504992 4.836646 5.771852 4.011101 6.037316 4.655960 4.966934 2.711537 6.219874 4.857915 2.181529 2.793176 1.094518 3.443123 2.164965 3.925082 3.419435 4.775936 5.362835 7.013129 6.754372 2.505740 0.000000 5.116599 5.767422 4.828346 2.834320 4.874822 4.650315 2.833351 2.762405 4.236747 4.165942 2.186116 4.020323 3.445881 1.093538 3.926271 2.160127 3.416258 3.223881 2.196683 4.408271 5.024196 4.628450 4.351836 0.000000 6.910717 2.431050 3.975853 5.904425 8.143536 2.691630 6.511230 4.692858 7.995309 7.030763 3.463840 5.119550 2.187387 3.925933 1.092995 3.446899 2.169599 6.185265 6.574196 8.671432 8.495556 4.774769 2.521136 5.018830 0.000000 7.321797 3.972696 2.428098 5.167292 7.309752 2.688711 5.054284 4.717375 6.552843 6.562477 3.462715 5.879384 3.923617 2.187626 3.446607 1.093005 2.168072 5.049908 4.377960 6.729252 7.169137 6.164439 5.017704 2.513457 4.331167 0.000000 C11H9N3O2S 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 0 238.20159999999987 AuxInfo=1/0/N:13,14,15,16,9,7,12,11,17,8,10,5,4,6,2,3,1/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:26SO1O1NN2NCC3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s2s3;s4;s4;s5s7;s1s4s5;s8;s1s8;s11;s11;s13;s14;s6s15s16;s7;s7;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1408311 0.1891622 0.1670056 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= 7750 NPrTT= 39723 LenC2= 6782 LenP2D= 22463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.13D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 188 188 188 188 188 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1135.80374792971 -1135.81185802929 -0.008110099587 -1128.29225822047 7.519599808818 -1135.70767020883 -7.415411988353 -1135.41966229384 0.288007914991 -1136.16353675459 -0.743874460756 -1136.17999956120 -0.016462806605 -1136.19985106454 -0.019851503345 -1136.20221011555 -0.002359051011 -1136.20251596401 -0.000305848461 -1136.20283729028 -0.000321326265 -1136.20289754003 -0.000060249753 -1136.20295290052 -0.000055360490 -1136.20307242785 -0.000119527332 -1136.20310458998 -0.000032162126 -1136.20310836263 -0.000003772650 -1136.20318168836 -0.000073325732 -1136.20318179167 -0.000000103308 -1136.20318176125 0.000000030423 -1136.20318196301 -0.000000201764 -1136.20318199282 -0.000000029813 -1136.20318199726 -0.000000004438 -1136.20318199747 -0.000000000212 -1136.20318199752 -0.000000000051 -1136.20318199750 0.000000000025 -1136.20318200 25 1.131829405196e+03 -5.080895768397e+03 1.605564252582e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200970. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.04D-14 1.23D-09 XBig12= 3.52D+03 5.43D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.04D-14 1.23D-09 XBig12= 5.35D+02 5.15D+00. 78 vectors produced by pass 2 Test12= 1.04D-14 1.23D-09 XBig12= 1.95D+00 1.63D-01. 78 vectors produced by pass 3 Test12= 1.04D-14 1.23D-09 XBig12= 4.34D-03 8.77D-03. 73 vectors produced by pass 4 Test12= 1.04D-14 1.23D-09 XBig12= 1.21D-06 1.25D-04. 16 vectors produced by pass 5 Test12= 1.04D-14 1.23D-09 XBig12= 1.75D-10 1.70D-06. 3 vectors produced by pass 6 Test12= 1.04D-14 1.23D-09 XBig12= 3.40D-14 3.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 404 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.940 -11.447 171.229 -4.400 -10.070 82.784 893.415 -93.414 440.587 -24.254 -52.736 156.360 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1498.800S Wed Nov 8 03:51:25 2017 -88.14042 -18.80235 -18.80226 -14.21309 -14.07072 -13.99911 -10.00503 -9.98897 -9.98528 -9.97069 -9.96883 -9.95465 -9.95074 -9.94983 -9.94959 -9.94910 -9.94780 -7.74140 -5.76376 -5.75944 -5.75149 -1.11073 -0.95545 -0.95236 -0.85071 -0.82836 -0.78240 -0.76384 -0.72110 -0.70202 -0.69245 -0.64683 -0.59959 -0.59147 -0.57259 -0.55217 -0.52464 -0.51082 -0.48371 -0.47140 -0.46859 -0.45994 -0.44076 -0.43407 -0.42835 -0.41870 -0.41477 -0.39690 -0.39074 -0.37854 -0.36717 -0.36266 -0.35579 -0.34507 -0.33622 -0.29998 -0.27555 -0.27420 -0.26624 -0.25982 -0.25506 -0.24098 -0.23672 -0.18360 -0.14470 -0.08044 -0.07839 -0.03497 -0.02849 -0.01520 0.00696 0.04203 0.05937 0.06476 0.07234 0.08387 0.08981 0.10525 0.11488 0.12251 0.12722 0.13685 0.14408 0.14662 0.15497 0.16754 0.17810 0.19021 0.19118 0.19692 0.21156 0.22419 0.23079 0.24083 0.24413 0.25922 0.26260 0.26802 0.27840 0.28799 0.29780 0.30186 0.30676 0.31439 0.32065 0.32667 0.33586 0.34970 0.35212 0.35662 0.36801 0.37171 0.37289 0.39267 0.39697 0.39808 0.40187 0.42037 0.44041 0.44711 0.45272 0.47431 0.48475 0.49091 0.50844 0.51615 0.53506 0.54511 0.55197 0.55972 0.57726 0.58603 0.58813 0.59181 0.61932 0.62933 0.63963 0.64148 0.67049 0.68095 0.70307 0.71370 0.72749 0.73457 0.78120 0.79577 0.82174 0.84454 0.85900 0.87453 0.88830 0.89237 0.90102 0.92788 0.93823 0.97712 1.00886 1.02137 1.02404 1.04174 1.05049 1.05642 1.13026 1.14547 1.17931 1.21346 1.23193 1.28172 1.33615 1.36997 1.39468 1.43238 1.49723 1.54027 1.73650 5.07409 5.08959 5.17998 7.40015 22.23539 22.42758 22.45327 22.49901 22.53607 22.55514 22.58676 22.60399 22.66282 22.68427 22.74133 31.34035 31.48306 31.53365 41.44622 41.55047 191.65732 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 S O O N N N C C C C C C C C C C C H H H H H H H H H 0.315055 -0.212008 -0.212705 -0.292451 -0.026742 0.023783 -0.359627 0.543367 -0.487898 -0.185177 0.362492 -0.738430 -0.362520 -0.329882 -0.365139 -0.379289 0.382744 0.249007 0.230651 0.238152 0.241401 0.285098 0.258888 0.243229 0.288969 0.289031 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O N N N C C C C C C C C C C C 0.315055 -0.212008 -0.212705 -0.292451 -0.026742 0.023783 0.120031 0.543367 -0.008346 -0.185177 0.362492 -0.453332 -0.103631 -0.086654 -0.076170 -0.090257 0.382744 0.00000 9.86263639e-01 2.19940135e-01 1.08389161e-01 3.63939631e+02 -1.14474898e+01 1.71228701e+02 -4.39992802e+00 -1.00700491e+01 8.27843988e+01 -7.7809 -3.5683 -0.0003 0.0012 0.0018 6.9482 37.7381 45.6446 63.9710 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.5020 45.6249 63.9700 82.3029 100.6535 139.9113 175.8377 194.8136 215.6120 229.7950 301.2321 328.7439 412.1193 415.0047 460.0771 474.8871 495.2110 508.1827 563.7533 601.4802 616.0576 640.5594 664.0312 666.8670 691.7728 732.9588 748.6298 765.9602 789.6065 820.6325 847.2834 865.9262 880.7506 921.9632 942.4978 986.3535 992.1567 995.1972 1004.2905 1066.1171 1095.3611 1110.7005 1158.7951 1162.3473 1172.8725 1181.5543 1209.4553 1219.0650 1224.0852 1292.8684 1295.8392 1316.6988 1353.0237 1383.3798 1401.6318 1422.3878 1467.2330 1478.1712 1491.1948 1547.4344 1584.1830 1589.6560 1610.0393 2995.9870 3012.5896 3061.9618 3082.6807 3154.9434 3162.4433 3184.2799 3187.1245 3251.2598 5.9525 7.0483 4.8436 4.3666 2.9473 6.2271 5.4258 4.8774 7.6282 8.9634 6.4077 5.8208 5.4388 3.6204 7.9955 4.3415 9.8610 7.4712 4.5011 5.6761 6.0243 4.0935 4.4060 7.8295 1.6187 5.3592 4.3237 4.9386 7.7761 1.4391 1.2662 1.7120 5.9138 3.8055 5.7285 1.5291 3.1407 1.4000 2.6772 1.6242 3.2220 1.3170 3.0421 1.6704 1.2435 1.5374 1.2206 3.9326 2.4374 1.2798 1.2797 1.4942 6.1306 7.9474 6.0511 4.0954 1.1761 2.0618 1.2342 7.0814 7.9665 8.2097 6.4116 1.0612 1.0641 1.1014 1.1058 1.0899 1.0887 1.0951 1.0965 1.0961 0.0049 0.0086 0.0117 0.0174 0.0176 0.0718 0.0988 0.1091 0.2089 0.2789 0.3426 0.3706 0.5442 0.3674 0.9971 0.5769 1.4248 1.1368 0.8428 1.2099 1.3471 0.9896 1.1446 2.0515 0.4564 1.6963 1.4277 1.7071 2.8565 0.5710 0.5356 0.7563 2.7028 1.9059 2.9982 0.8765 1.8215 0.8170 1.5909 1.0877 2.2776 0.9573 2.4067 1.3297 1.0079 1.2645 1.0520 3.4433 2.1518 1.2604 1.2661 1.5263 6.6125 8.9610 7.0040 4.8819 1.4917 2.6543 1.6169 9.9907 11.7795 12.2231 9.7924 5.6122 5.6902 6.0838 6.1912 6.3917 6.4151 6.5425 6.5626 6.8264 1.1765 4.2285 2.3795 1.6570 0.8089 0.3223 4.8618 4.6838 5.5231 2.0017 5.3363 0.2918 0.0241 2.6684 5.1513 12.3388 17.2931 1.2228 5.5503 3.9167 0.9832 1.5167 10.2357 10.6798 71.4688 23.3169 3.7570 64.6060 2.7312 0.4371 4.0093 51.3532 3.2473 3.2275 11.5000 2.7962 4.6714 0.4601 1.2298 0.0579 19.3729 14.0044 38.7994 14.5210 15.6994 317.0563 23.2420 565.3276 47.7301 54.1937 0.1984 10.3030 86.7067 28.8208 58.5201 48.3074 0.6181 46.6253 5.2240 72.6704 99.8983 441.6547 121.5740 25.4174 65.6703 9.6508 35.0137 3.8495 4.8989 0.0790 4.3883 8.7920 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.04 0.04 -0.10 0.03 0.18 0.27 0.02 -0.06 -0.20 -0.03 -0.02 0.01 -0.05 0.03 0.09 0.02 0.04 0.02 -0.08 -0.08 0.18 0.01 -0.04 -0.04 -0.10 -0.01 0.13 -0.02 0.02 0.01 0.00 -0.05 -0.04 0.03 -0.02 -0.09 0.01 0.03 0.09 0.01 -0.11 -0.17 0.01 0.06 0.11 0.02 -0.09 -0.17 0.02 0.00 -0.01 -0.01 -0.24 0.22 -0.16 -0.03 0.31 -0.16 0.01 0.13 -0.08 0.00 0.13 0.06 -0.02 -0.14 0.01 0.07 0.17 0.02 -0.19 -0.28 0.01 0.13 0.23 0.02 -0.14 -0.27 0.06 0.00 0.15 0.03 0.07 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