Gaussian 09 GINC-KIMIK2106 CBGUSER 000005438 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.17069999999995 1 1 AuxInfo=1/0/N:11,9,12,8,5,6,10,7,3,4,2,1/E:(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2/rA:20SN2NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1;s1s2s5;s5s6;s5;s3s4s6;s9;s2s11;s8;s9;s11;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8695.inp" -scrdir="/scratch/" chk=000005438.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005438 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 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 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 8 9 9 11 11 12 6 7 7 12 10 17 18 10 19 20 7 8 9 8 10 13 11 14 12 15 16 1.7099 1.7054 1.3495 1.3502 1.3446 1.014 1.0141 1.3447 1.0122 1.0146 1.3909 1.4318 1.4099 1.3777 1.4282 1.0823 1.3912 1.086 1.3836 1.0843 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 10 10 17 10 10 19 7 7 8 1 1 8 1 1 2 5 5 6 5 5 11 3 3 4 9 9 12 2 2 11 1 2 3 3 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 7 12 17 18 18 19 20 20 8 9 9 8 10 10 2 5 5 6 13 13 11 14 14 4 6 6 12 15 15 11 16 16 91.8977 113.8604 120.5462 120.9183 118.5355 122.9808 119.8382 117.1809 110.7864 116.779 132.4346 112.0568 123.7861 124.1571 120.7881 112.6773 126.5346 112.5818 122.4945 124.9236 118.7826 120.9383 120.2791 120.2871 119.855 119.8579 118.3054 120.7552 120.9394 125.7381 114.4169 119.8451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 12 12 7 7 17 17 18 18 19 19 20 20 8 8 9 9 7 7 9 9 7 7 8 8 1 1 10 10 1 1 8 8 5 5 14 14 9 9 15 15 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 6 6 7 7 7 7 12 12 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 8 10 2 5 1 5 11 16 4 6 4 6 3 6 3 6 1 2 1 2 6 13 6 13 11 14 11 14 5 13 5 13 3 4 3 4 12 15 12 15 2 16 2 16 0.0017 -179.9105 179.9922 0.0045 -179.9954 -0.0095 0.0019 179.9978 -0.0637 -179.9647 179.9484 0.0474 -179.9888 -0.0878 0.0427 179.9437 -0.0093 -179.9961 179.9982 0.0113 0.0106 179.9969 -179.9985 -0.0121 -0.0051 179.9923 -179.9957 0.0018 -0.0073 -179.9932 179.9046 -0.0814 -0.1955 179.9031 179.9028 0.0013 -0.0013 -179.995 -179.9988 0.0076 0.0032 -179.9925 179.9968 0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 120 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3972 LenP2D= 13696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 9.87D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01715 0.01837 0.01862 0.01960 0.02037 0.02064 0.02093 0.02151 0.02183 0.02209 0.02251 0.02318 0.02326 0.02423 0.02423 0.02425 0.02425 0.15307 0.16000 0.16000 0.16000 0.16000 0.16042 0.16046 0.16144 0.16463 0.22203 0.23497 0.23991 0.24972 0.25003 0.25098 0.26113 0.26576 0.33840 0.35228 0.35302 0.35507 0.35742 0.39771 0.41368 0.42162 0.43226 0.45228 0.45292 0.45317 0.45688 0.46027 0.47795 0.49524 0.52991 0.53961 0.56308 0.56676 RFO step: Lambda=-9.70975360D-06. 1 2 3 0.00178862 0.00000141 0.00000000 0.00000099 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.44486 3.43808 2.53414 2.57719 2.56205 1.93008 1.93053 2.56518 1.92437 1.92938 2.71880 2.70819 2.69734 2.64014 2.74917 2.06978 2.65273 2.06871 2.69957 2.06588 2.06794 1.55478 2.02187 2.13899 2.10925 2.03495 2.11037 2.13574 2.03708 1.97171 2.03254 2.27894 1.96838 2.09252 2.22228 2.13042 1.94683 2.20593 1.98307 2.12424 2.17587 2.06227 2.10716 2.11375 2.07538 2.10026 2.10754 2.09297 2.11321 2.07700 2.15079 2.02360 2.10880 0.00012 3.14124 3.14148 0.00004 -3.14149 -0.00008 0.00000 3.14159 -0.00084 3.14084 3.14030 -0.00121 3.14031 -0.00137 -0.00107 3.14044 -0.00018 3.14158 3.14153 0.00010 0.00027 -3.14090 -3.14146 0.00055 -0.00004 3.14153 -3.14149 0.00008 -0.00024 3.14092 -3.14132 -0.00017 -0.00304 3.13864 3.13801 -0.00350 -0.00003 3.14157 3.14159 0.00000 0.00005 -3.14154 -3.14155 0.00005 -0.00040 0.00053 -0.00089 0.00004 -0.00013 -0.00014 -0.00010 0.00006 -0.00005 -0.00007 -0.00097 0.00005 -0.00043 -0.00077 -0.00049 -0.00005 0.00021 -0.00004 -0.00116 -0.00019 -0.00008 -0.00024 0.00007 -0.00023 0.00001 0.00022 0.00025 -0.00027 0.00002 0.00013 -0.00006 -0.00007 0.00025 0.00004 -0.00029 -0.00010 -0.00006 0.00016 -0.00007 0.00000 0.00007 0.00003 0.00004 -0.00006 0.00057 -0.00007 -0.00050 -0.00017 -0.00013 0.00029 -0.00003 -0.00014 0.00016 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00149 0.00191 -0.00093 0.00011 -0.00031 -0.00002 -0.00001 0.00001 -0.00004 -0.00005 -0.00033 -0.00018 0.00000 -0.00048 -0.00006 -0.00001 -0.00003 -0.00004 -0.00019 -0.00005 -0.00009 -0.00022 0.00032 -0.00002 -0.00004 0.00006 -0.00018 0.00013 0.00005 0.00041 -0.00028 -0.00013 -0.00032 -0.00056 0.00087 0.00022 -0.00041 0.00019 0.00054 -0.00029 -0.00025 0.00020 -0.00018 -0.00002 -0.00013 0.00012 0.00001 -0.00011 0.00034 -0.00022 -0.00031 0.00026 0.00005 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00008 -0.00004 0.00000 -0.00003 -0.00002 -0.00006 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00003 -0.00008 -0.00004 -0.00012 -0.00008 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00142 0.00118 -0.00125 0.00010 -0.00004 -0.00027 -0.00018 0.00017 -0.00007 -0.00010 -0.00181 0.00021 -0.00092 -0.00125 -0.00100 -0.00009 0.00065 -0.00003 -0.00214 -0.00050 -0.00014 -0.00080 0.00008 -0.00133 0.00003 0.00131 0.00164 -0.00170 0.00005 0.00031 -0.00014 -0.00018 0.00122 0.00028 -0.00150 -0.00034 0.00004 0.00030 -0.00078 0.00009 0.00069 0.00013 0.00028 -0.00042 0.00229 -0.00033 -0.00196 -0.00037 -0.00130 0.00167 -0.00001 -0.00105 0.00106 -0.00046 0.00002 0.00023 0.00022 0.00002 0.00003 -0.00003 -0.00004 -0.00022 -0.00058 0.00003 -0.00032 -0.00078 -0.00042 -0.00039 -0.00003 0.00005 0.00005 0.00002 0.00001 -0.00041 0.00001 -0.00037 0.00006 -0.00006 0.00003 -0.00010 -0.00002 0.00058 0.00014 0.00007 -0.00037 -0.00113 -0.00150 -0.00059 -0.00095 0.00006 0.00007 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00007 0.00308 -0.00218 0.00021 -0.00035 -0.00029 -0.00019 0.00018 -0.00011 -0.00015 -0.00213 0.00003 -0.00092 -0.00172 -0.00105 -0.00010 0.00062 -0.00007 -0.00233 -0.00054 -0.00023 -0.00102 0.00040 -0.00135 -0.00001 0.00136 0.00146 -0.00157 0.00011 0.00072 -0.00041 -0.00031 0.00091 -0.00028 -0.00063 -0.00012 -0.00036 0.00049 -0.00024 -0.00020 0.00044 0.00033 0.00010 -0.00044 0.00216 -0.00021 -0.00195 -0.00048 -0.00096 0.00144 -0.00032 -0.00079 0.00111 -0.00044 0.00000 0.00021 0.00022 0.00003 0.00002 -0.00002 -0.00003 -0.00025 -0.00057 -0.00004 -0.00036 -0.00078 -0.00045 -0.00042 -0.00009 0.00004 0.00005 0.00001 0.00002 -0.00038 0.00003 -0.00034 0.00006 -0.00005 0.00003 -0.00009 -0.00001 0.00055 0.00013 0.00007 -0.00035 -0.00121 -0.00154 -0.00071 -0.00103 0.00006 0.00007 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 3.44494 3.44116 2.53195 2.57740 2.56170 1.92978 1.93034 2.56536 1.92426 1.92923 2.71667 2.70822 2.69642 2.63842 2.74812 2.06968 2.65334 2.06864 2.69724 2.06534 2.06771 1.55376 2.02227 2.13763 2.10924 2.03631 2.11183 2.13417 2.03719 1.97243 2.03212 2.27863 1.96929 2.09224 2.22166 2.13030 1.94647 2.20642 1.98283 2.12404 2.17631 2.06260 2.10726 2.11332 2.07755 2.10005 2.10559 2.09249 2.11225 2.07844 2.15047 2.02281 2.10991 -0.00032 3.14124 -3.14150 0.00025 -3.14146 -0.00005 -0.00002 3.14156 -0.00109 3.14026 3.14026 -0.00157 3.13953 -0.00182 -0.00149 3.14034 -0.00014 -3.14156 3.14154 0.00011 -0.00011 -3.14088 3.14139 0.00062 -0.00009 3.14156 -3.14158 0.00007 0.00031 3.14105 -3.14125 -0.00051 -0.00426 3.13709 3.13730 -0.00453 0.00003 -3.14154 3.14156 -0.00001 0.00003 -3.14154 -3.14158 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001160 0.000248 0.007083 0.001789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.321768e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 8 9 9 11 11 12 6 7 7 12 10 17 18 10 19 20 7 8 9 8 10 13 11 14 12 15 16 1.8229 1.8194 1.341 1.3638 1.3558 1.0214 1.0216 1.3574 1.0183 1.021 1.4387 1.4331 1.4274 1.3971 1.4548 1.0953 1.4038 1.0947 1.4285 1.0932 1.0943 -DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0009|-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 = -0.0001|-DE/DX = -0.001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0008|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0012|-DE/DX = -0.0002|-DE/DX = -0.0001 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 6 7 10 10 17 10 10 19 7 7 8 1 1 8 1 1 2 5 5 6 5 5 11 3 3 4 9 9 12 2 2 11 1 2 3 3 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 7 12 17 18 18 19 20 20 8 9 9 8 10 10 2 5 5 6 13 13 11 14 14 4 6 6 12 15 15 11 16 16 89.0825 115.8448 122.555 120.8512 116.5938 120.9151 122.3686 116.7163 112.9706 116.4559 130.5736 112.7801 119.8923 127.3275 122.0642 111.5453 126.3904 113.6215 121.7101 124.6684 118.1594 120.7314 121.1092 118.9108 120.3358 120.7534 119.9185 121.0782 119.0034 123.2311 115.9437 120.8253 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002 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 7 7 6 6 12 12 7 7 17 17 18 18 19 19 20 20 8 8 9 9 7 7 9 9 7 7 8 8 1 1 10 10 1 1 8 8 5 5 14 14 9 9 15 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 6 6 7 7 7 7 12 12 10 10 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 8 10 2 5 1 5 11 16 4 6 4 6 3 6 3 6 1 2 1 2 6 13 6 13 11 14 11 14 5 13 5 13 3 4 3 4 12 15 12 15 2 16 2 0.0067 179.9798 -180.0067 0.002 -179.9943 -0.0044 -0.0001 179.9999 -0.0481 179.9567 179.9261 -0.0691 179.9266 -0.0783 -0.0613 179.9339 -0.0101 -180.0009 179.9965 0.0057 0.0155 -179.9604 180.0078 0.0318 -0.0023 179.9963 -179.9943 0.0043 -0.0139 179.9613 -179.9846 -0.0095 -0.1744 179.8305 179.7945 -0.2006 -0.0016 -180.0011 179.9998 0.0003 0.003 -179.997 -179.9975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.17069999999995 AuxInfo=1/0/N:11,9,12,8,5,6,10,7,3,4,2,1/E:(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2/rA:20SN2NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1;s1s2s5;s5s6;s5;s3s4s6;s9;s2s11;s8;s9;s11;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.661875 0.000000 3.058997 5.695370 0.000000 3.998402 6.144488 2.332347 0.000000 2.583006 2.447588 4.726578 4.285290 0.000000 1.709858 3.773984 2.399885 2.400007 2.337311 0.000000 1.705373 1.349527 4.542510 4.802300 1.390903 2.454595 0.000000 2.567283 3.629538 3.682590 2.871274 1.431778 1.377710 2.323377 0.000000 3.901667 2.834862 6.117512 5.438997 1.409858 3.718695 2.385235 2.600344 0.000000 2.771135 5.153552 1.344590 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74102 1.22736 0.97770 1.00583 1.09818 0.81461 1.79240 1.79894 1.80740 0.21075 0.20947 0.20848 0.63496 0.72622 0.82753 0.25924 0.40197 0.79461 1.15976 0.83027 0.89121 0.75967 0.92022 1.16736 0.83968 -0.15732 0.24588 0.25899 1.15902 0.83136 0.82463 0.74258 1.00668 0.98996 1.17333 0.22065 0.19025 0.47490 1.15900 0.83139 0.82414 0.73149 1.00952 0.98111 1.18401 0.22960 0.17535 0.47658 1.17425 0.81392 0.75810 0.34370 0.93224 0.91200 0.81559 -0.18800 -0.34016 0.19964 1.17411 0.81405 0.74274 0.57646 0.90683 0.90799 0.89618 -0.01986 -0.07666 0.31327 1.17421 0.81380 0.75337 0.67281 0.89360 0.92482 0.83527 0.05845 0.22525 0.25089 1.17433 0.81394 0.75009 0.57564 0.91986 0.94452 0.76439 0.09590 0.09126 0.20525 1.17439 0.81402 0.76035 0.54358 0.92214 0.96859 0.72458 0.00414 0.18525 0.20397 1.17446 0.81403 0.78968 0.17402 0.94316 0.84850 0.74105 -0.00829 -0.05807 0.11829 1.17435 0.81410 0.76138 0.49007 0.95595 0.93267 0.75341 0.06743 -0.03952 0.21836 1.17442 0.81406 0.77777 0.49221 0.93310 0.93829 0.72271 0.16014 0.15199 0.19165 0.51714 0.23512 0.51482 0.20868 0.51164 0.21741 0.51592 0.20249 0.48554 0.14736 0.48034 0.12699 0.48436 0.13301 0.48610 0.14876 -9.5841 -3.5748 -0.0016 10.2291 -3.8837 -59.9722 -79.2047 -3.9705 0.0072 0.0172 43.8032 -12.2854 -31.5178 -3.9705 0.0072 0.0172 -144.0232 -53.1823 0.0005 -30.7570 -22.5776 -0.0484 8.6933 -6.7988 0.0087 -0.0668 -1063.3887 -557.8001 -84.2991 3.6661 0.0885 -6.0965 0.0718 -0.0042 -0.0159 -353.8232 -462.0998 -129.3237 0.2036 0.0197 8.6164 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.17069999999995 AuxInfo=1/0/N:11,9,12,8,5,6,10,7,3,4,2,1/E:(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2/rA:20SN2NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1;s1s2s5;s5s6;s5;s3s4s6;s9;s2s11;s8;s9;s11;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.774660 0.000000 3.075552 5.804852 0.000000 4.110186 6.299606 2.336710 0.000000 2.702314 2.481438 4.790136 4.406138 0.000000 1.822943 3.875162 2.438636 2.445130 2.368598 0.000000 1.819352 1.341007 4.640058 4.963779 1.438727 2.554788 0.000000 2.692077 3.682303 3.758176 2.996595 1.433114 1.397104 2.394383 0.000000 4.042822 2.877081 6.194189 5.564512 1.427372 3.758155 2.436621 2.598501 0.000000 2.843051 5.272174 1.355779 1.357433 3.773943 1.454798 3.979103 2.556020 5.111545 0.000000 4.544703 2.456829 7.132220 6.810006 2.428812 4.762064 2.731275 3.813577 1.403762 6.192630 0.000000 4.010784 1.363789 6.931607 7.086467 2.789963 4.773549 2.291886 4.202343 2.451876 6.223627 1.428549 0.000000 3.754383 4.648224 4.248941 2.834584 2.214396 2.211876 3.420209 1.095280 2.941166 2.913543 4.310744 4.973173 0.000000 4.900614 3.971785 6.675652 5.662310 2.198359 4.263241 3.445830 2.922647 1.094716 5.468308 2.181034 3.453273 2.846696 0.000000 5.637581 3.423344 8.192212 7.737535 3.434446 5.796804 3.822612 4.753552 2.179457 7.207496 1.093217 2.179519 5.101349 2.533697 0.000000 4.862543 2.088838 7.871191 8.152829 3.884060 5.804111 3.269710 5.292812 3.447204 7.243669 2.200083 1.094306 6.064864 4.366557 2.519407 0.000000 4.085504 6.824928 1.021352 2.582460 5.751564 3.383765 5.659124 4.630755 7.136833 2.090828 8.121501 7.950962 4.976434 7.551336 9.171971 8.892506 0.000000 2.601293 5.372492 1.021592 3.270519 4.811730 2.641699 4.355153 4.038582 6.239074 2.074204 7.005649 6.603995 4.736864 6.867932 8.091863 7.461307 1.738102 0.000000 4.460941 6.281169 3.267593 1.018332 4.113139 2.651398 4.946173 2.687085 5.084649 2.073645 6.415272 6.889224 2.176138 5.008850 7.259417 7.978801 3.597693 4.128201 0.000000 4.933036 7.261779 2.579965 1.020986 5.425550 3.387402 5.934321 4.017543 6.580559 2.090211 7.830989 8.089589 3.800655 6.644141 8.755524 9.149339 2.405038 3.598444 1.736161 0.000000 2.1571677 0.5103176 0.4126889 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3956 LenP2D= 13550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.18D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -870.820816610015 -870.815603898220 0.005212711795 -870.996677301053 -0.181073402833 -871.006076478394 -0.009399177342 -871.032260847001 -0.026184368607 -871.034043079359 -0.001782232357 -871.034189210702 -0.000146131343 -871.034215460964 -0.000026250262 -871.034220636446 -0.000005175482 -871.034239418195 -0.000018781748 -871.034239381544 0.000000036650 -871.034239499650 -0.000000118106 -871.034239592252 -0.000000092602 -871.034239599201 -0.000000006949 -871.034239599812 -0.000000000611 -871.034239599841 -0.000000000029 -871.034239599854 -0.000000000013 -871.034239599845 0.000000000009 -871.034239600 18 8.686922584255e+02 -3.534883842548e+03 1.043694567042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109074. IVT= 82814 IEndB= 82814 NGot= 2818572288 MDV= 2763987455 LenX= 2763987455 LenY= 2763966278 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.77069100e+00 -1.40645147e+00 -6.39295389e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.025044964 0.075157343 -0.000023614 -0.004110099 0.001029899 0.000016220 -0.006243939 -0.002982175 -0.000067886 -0.012136752 0.000168138 -0.000059685 -0.011433470 -0.027921231 0.000060155 -0.012074457 -0.031925236 -0.000098681 0.039068168 0.018168171 -0.000029161 0.014673575 -0.017407652 -0.000026121 0.001619150 -0.016891316 0.000013443 0.001734685 0.002362013 0.000240445 -0.004129632 -0.027352509 0.000004270 0.018048319 0.036007124 -0.000027451 -0.000729218 -0.007786051 0.000013511 -0.001142372 -0.006058465 0.000001156 0.005129969 -0.001448437 0.000002325 0.005480137 0.003079330 -0.000000867 -0.006647886 0.004811963 -0.000007296 0.000707702 0.006202032 0.000010697 0.003098013 -0.002833853 -0.000020847 -0.005866927 -0.004379086 -0.000000612 0.075157343 0.015257691 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -871.052103342638 -871.052240290165 -0.000136947527 -871.052215661925 0.000024628241 -871.052263334507 -0.000047672582 -871.052265152272 -0.000001817766 -871.052265323014 -0.000000170742 -871.052265369302 -0.000000046287 -871.052265371857 -0.000000002555 -871.052265372846 -0.000000000989 -871.052265372923 -0.000000000077 -871.052265372944 -0.000000000020 -871.052265373 11 8.677281945523e+02 -3.500240067709e+03 1.027104633012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109074. IVT= 82814 IEndB= 82814 NGot= 2818572288 MDV= 2763987455 LenX= 2763987455 LenY= 2763966278 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= 10440 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.270187 -14.220140 -14.219776 -14.143932 -10.211926 -10.116017 -10.113963 -10.090513 -10.078268 -10.077746 -10.065840 -10.049409 -7.871457 -5.893810 -5.889092 -5.882030 -1.094696 -1.022614 -1.007279 -0.953219 -0.881305 -0.848361 -0.822315 -0.788943 -0.739624 -0.710278 -0.696505 -0.685878 -0.661536 -0.634261 -0.607060 -0.588278 -0.571358 -0.562990 -0.552792 -0.517905 -0.515436 -0.498847 -0.480802 -0.462012 -0.452709 -0.427311 -0.417298 -0.371739 -0.360477 -0.346930 -0.265949 -0.193189 -0.177288 -0.171234 -0.131282 -0.129635 -0.122113 -0.093473 -0.053237 -0.045671 -0.043602 -0.020231 -0.005646 0.007836 0.023896 0.026604 0.061545 0.068872 0.077284 0.093367 0.097593 0.106472 0.122049 0.138976 0.142067 0.143373 0.176038 0.183159 0.195884 0.198640 0.210366 0.215765 0.230026 0.234297 0.236342 0.253440 0.254471 0.263124 0.266933 0.274348 0.279752 0.292641 0.305485 0.326945 0.335725 0.336510 0.337659 0.385766 0.412554 0.437420 0.455813 0.460317 0.472613 0.485238 0.495500 0.526038 0.554241 0.565799 0.582910 0.601620 0.625124 0.666696 0.719708 0.740869 0.767863 0.783434 0.794181 0.818826 0.846829 0.852352 0.873751 0.901976 0.941980 0.958743 0.985418 1.021135 1.090144 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74109 1.22726 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0.14369 0.19564 0.50941 0.23958 0.51000 0.21721 0.50826 0.22830 0.51055 0.21036 0.48149 0.15108 0.47797 0.13141 0.48332 0.13829 0.48123 0.15014 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S N N N C C C C C C C C H H H H H H H H 0.334346 0.081562 -0.614836 -0.605591 0.569956 -0.214513 -0.522807 -0.302279 -0.289556 0.453763 -0.131989 -0.329453 0.251006 0.272791 0.263446 0.279087 0.367426 0.390613 0.378392 0.368634 1.00000 -3.65460809e+00 -1.44952980e+00 1.45084840e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.2891 -3.6843 0.0037 9.9931 -1.1704 -59.2497 -80.1411 -3.4204 -0.0003 0.0283 45.6834 -12.3959 -33.2874 -3.4204 -0.0003 0.0283 -148.0437 -57.0869 0.1241 -31.2047 -23.1220 0.0740 8.9993 -8.2506 0.0627 -0.1203 -1057.6060 -587.8369 -86.2978 13.3973 -0.1728 -6.5778 0.2806 -0.0582 0.1378 -365.2312 -483.4628 -136.7328 0.3746 0.0407 8.7651 0 -871.0522654 8.635E-9 4.28E-4 33.9644584,-9.2160769,-24.7483815,-2.5429805,-0.0002446,0.0210545 C01 [X(C8H8N3S1)] -3.3249131 -1.7002417 0.0024717 @ -0.000724145 0.000022125 -0.000023981 -0.000836877 -0.000341155 0.000002411 0.000154643 0.000438643 0.000009080 0.000586292 -0.000477179 -0.000006044 0.000345803 0.000855926 0.000005201 0.000504625 -0.000185123 0.000025769 0.001277306 -0.000918031 -0.000000245 -0.000762063 0.000273147 -0.000016156 -0.000619836 0.000142383 0.000006068 -0.000387811 0.000327308 0.000014817 0.000595486 0.001293617 -0.000001918 0.000040725 -0.001283565 0.000001398 0.000048981 0.000040965 0.000003295 0.000051308 0.000033956 -0.000000719 -0.000264197 -0.000081699 -0.000001329 -0.000143102 0.000088058 0.000000026 0.000141634 -0.000229442 -0.000011958 0.000057219 -0.000134307 0.000004428 -0.000127000 -0.000022403 -0.000016791 0.000061008 0.000156776 0.000006648 170.17069999999995 AuxInfo=1/0/N:11,9,12,8,5,6,10,7,3,4,2,1/E:(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2/rA:20SN2NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1;s1s2s5;s5s6;s5;s3s4s6;s9;s2s11;s8;s9;s11;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000005438 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H8N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.17069999999995 1 1 AuxInfo=1/0/N:11,9,12,8,5,6,10,7,3,4,2,1/E:(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2/rA:20SN2NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1;s1s2s5;s5s6;s5;s3s4s6;s9;s2s11;s8;s9;s11;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32156.inp" -scrdir="/scratch/" chk=000005438-Freq.chk nprocshared=8 mem=21GB #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 000005438 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 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 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.001290 0.000429 0.011732 0.003538 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.202811e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 734.3549693311 144 332 144 46 46 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.17069999999995 AuxInfo=1/0/N:11,9,12,8,5,6,10,7,3,4,2,1/E:(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2/rA:20SN2NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1;s1s2s5;s5s6;s5;s3s4s6;s9;s2s11;s8;s9;s11;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.774659 0.000000 3.075553 5.804852 0.000000 4.110187 6.299605 2.336710 0.000000 2.702314 2.481437 4.790137 4.406138 0.000000 1.822944 3.875162 2.438637 2.445129 2.368598 0.000000 1.819351 1.341007 4.640058 4.963779 1.438727 2.554788 0.000000 2.692077 3.682303 3.758177 2.996595 1.433115 1.397104 2.394383 0.000000 4.042822 2.877081 6.194190 5.564513 1.427373 3.758155 2.436621 2.598501 0.000000 2.843051 5.272174 1.355779 1.357433 3.773943 1.454798 3.979103 2.556020 5.111546 0.000000 4.544703 2.456828 7.132221 6.810006 2.428812 4.762064 2.731276 3.813578 1.403762 6.192631 0.000000 4.010784 1.363789 6.931607 7.086467 2.789963 4.773549 2.291886 4.202343 2.451877 6.223627 1.428549 0.000000 3.754383 4.648224 4.248941 2.834584 2.214397 2.211875 3.420209 1.095280 2.941167 2.913543 4.310744 4.973173 0.000000 4.900613 3.971784 6.675652 5.662310 2.198360 4.263240 3.445830 2.922647 1.094716 5.468308 2.181035 3.453273 2.846697 0.000000 5.637581 3.423344 8.192213 7.737535 3.434447 5.796805 3.822613 4.753553 2.179457 7.207497 1.093218 2.179520 5.101350 2.533697 0.000000 4.862543 2.088838 7.871192 8.152829 3.884060 5.804111 3.269711 5.292813 3.447205 7.243669 2.200083 1.094307 6.064865 4.366558 2.519407 0.000000 4.085504 6.824927 1.021352 2.582459 5.751563 3.383765 5.659123 4.630754 7.136833 2.090828 8.121501 7.950961 4.976433 7.551335 9.171971 8.892506 0.000000 2.601293 5.372492 1.021592 3.270519 4.811729 2.641699 4.355152 4.038582 6.239074 2.074204 7.005648 6.603994 4.736864 6.867932 8.091863 7.461307 1.738102 0.000000 4.460941 6.281169 3.267594 1.018332 4.113139 2.651398 4.946173 2.687085 5.084649 2.073646 6.415272 6.889224 2.176137 5.008849 7.259418 7.978802 3.597692 4.128201 0.000000 4.933036 7.261778 2.579965 1.020986 5.425550 3.387402 5.934321 4.017543 6.580560 2.090212 7.830990 8.089588 3.800654 6.644141 8.755524 9.149339 2.405037 3.598445 1.736161 0.000000 C8H8N3S(1+) 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 0 170.17069999999995 AuxInfo=1/0/N:11,9,12,8,5,6,10,7,3,4,2,1/E:(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2/rA:20SN2NNC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1;s1s2s5;s5s6;s5;s3s4s6;s9;s2s11;s8;s9;s11;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 2.1571676 0.5103176 0.4126889 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= 4278 NPrTT= 21596 LenC2= 3956 LenP2D= 13550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.18D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -870.845181596666 -870.764806268612 0.080375328054 -871.003510587281 -0.238704318669 -871.019631482919 -0.016120895638 -871.047491585068 -0.027860102148 -871.051667805566 -0.004176220499 -871.052111692467 -0.000443886901 -871.052139139721 -0.000027447254 -871.052150954155 -0.000011814434 -871.052265453941 -0.000114499786 -871.052265096316 0.000000357624 -871.052265573001 -0.000000476685 -871.052265642907 -0.000000069906 -871.052265671427 -0.000000028520 -871.052265672994 -0.000000001567 -871.052265673117 -0.000000000124 -871.052265673121 -0.000000000003 -871.052265673123 -0.000000000003 -871.052265673 18 8.677282025909e+02 -3.500240074759e+03 1.027104637164e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109310. IVT= 83050 IEndB= 83050 NGot= 2818572288 MDV= 2763987219 LenX= 2763987219 LenY= 2763966042 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2818571940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032370. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.16D-15 1.59D-09 XBig12= 8.73D+02 2.30D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.16D-15 1.59D-09 XBig12= 1.63D+02 3.51D+00. 60 vectors produced by pass 2 Test12= 7.16D-15 1.59D-09 XBig12= 1.20D+00 1.45D-01. 60 vectors produced by pass 3 Test12= 7.16D-15 1.59D-09 XBig12= 6.88D-04 2.59D-03. 48 vectors produced by pass 4 Test12= 7.16D-15 1.59D-09 XBig12= 1.61D-07 4.24D-05. 10 vectors produced by pass 5 Test12= 7.16D-15 1.59D-09 XBig12= 9.78D-12 4.50D-07. 2 vectors produced by pass 6 Test12= 7.16D-15 1.59D-09 XBig12= 1.06D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 300 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.368 -4.233 122.774 -0.003 -0.003 45.399 499.418 -22.504 304.027 -0.023 0.025 65.685 (Enter /mnt/data/applications/G09/g09/l716.exe) PT484.300S 2017-04-14T04:05:05.000+02:00 -88.27019 -14.22014 -14.21978 -14.14393 -10.21193 -10.11602 -10.11396 -10.09051 -10.07827 -10.07775 -10.06584 -10.04941 -7.87146 -5.89381 -5.88909 -5.88203 -1.09470 -1.02261 -1.00728 -0.95322 -0.88131 -0.84836 -0.82232 -0.78894 -0.73962 -0.71028 -0.69651 -0.68588 -0.66154 -0.63426 -0.60706 -0.58828 -0.57136 -0.56299 -0.55279 -0.51791 -0.51544 -0.49885 -0.48080 -0.46201 -0.45271 -0.42731 -0.41730 -0.37174 -0.36048 -0.34693 -0.26595 -0.19319 -0.17729 -0.17123 -0.13128 -0.12963 -0.12211 -0.09347 -0.05324 -0.04567 -0.04360 -0.02023 -0.00565 0.00784 0.02390 0.02660 0.06155 0.06887 0.07728 0.09337 0.09759 0.10647 0.12205 0.13898 0.14207 0.14337 0.17604 0.18316 0.19588 0.19865 0.21036 0.21577 0.23002 0.23430 0.23634 0.25344 0.25447 0.26312 0.26693 0.27435 0.27975 0.29264 0.30549 0.32695 0.33573 0.33651 0.33766 0.38577 0.41256 0.43742 0.45581 0.46032 0.47261 0.48524 0.49550 0.52604 0.55425 0.56580 0.58291 0.60162 0.62512 0.66670 0.71971 0.74087 0.76786 0.78343 0.79418 0.81883 0.84683 0.85235 0.87375 0.90197 0.94197 0.95874 0.98542 1.02114 1.09014 1.09916 1.17399 1.26659 1.30924 1.33409 4.94192 4.97966 5.12302 7.36529 22.13356 22.27684 22.33617 22.42252 22.45033 22.48282 22.56236 22.60552 31.22203 31.31045 31.39675 191.64193 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 S N N N C C C C C C C C H H H H H H H H 0.334334 0.081571 -0.614834 -0.605592 0.569966 -0.214484 -0.522834 -0.302289 -0.289549 0.453759 -0.131986 -0.329459 0.251007 0.272791 0.263446 0.279088 0.367426 0.390612 0.378393 0.368634 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S N N N C C C C C C C C 0.334334 0.081571 0.143204 0.141435 0.569966 -0.214484 -0.522834 -0.051282 -0.016758 0.453759 0.131460 -0.050371 1.00000 3.30539978e+00 1.73786206e+00 1.99702216e-03 2.25367954e+02 -4.23258957e+00 1.22773933e+02 -2.69032378e-03 -2.53904668e-03 4.53987249e+01 -83.5997 -0.0016 0.0015 0.0028 4.5812 10.8158 14.1760 88.7895 157.4942 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -83.4955 88.7695 157.4932 173.1461 262.1937 326.1735 347.4958 356.3086 427.3203 427.9704 451.5193 470.3912 533.9416 535.6608 589.1607 613.2643 619.5527 664.6510 668.2862 697.1830 714.5710 753.3383 799.6989 845.7078 873.4036 950.1345 998.2908 1019.4542 1032.9814 1050.5831 1063.2895 1110.6908 1127.3178 1211.0465 1244.9100 1317.1247 1353.5011 1374.0468 1426.6891 1467.2569 1530.0917 1553.7780 1570.4898 1584.3783 1667.0079 1683.3104 3148.7921 3156.3601 3166.5409 3189.2196 3507.8501 3532.4738 3636.4555 3664.5842 3.1141 5.3867 4.6815 5.1449 4.5566 5.1333 5.2543 1.1140 3.6619 6.9382 3.3232 8.8393 2.3893 3.1534 1.2479 1.3074 4.6941 1.6398 5.0094 7.9516 2.7749 3.3825 1.3827 6.4264 1.6699 1.4187 1.4024 3.4468 2.4828 1.7434 2.5574 2.1695 1.4950 1.4137 1.8050 2.5389 7.6330 2.5896 2.4320 3.5807 5.2334 3.7281 3.0166 5.9565 1.5889 1.1966 1.0955 1.0907 1.0930 1.0996 1.0485 1.0492 1.1041 1.1032 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