Gaussian 09 GINC-KIMIK2021 CBGUSER 000186458 EM64L-G09RevD.01 9-Oct-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 181.53279999999995 0 1 AuxInfo=1/0/N:9,8,11,6,10,7,12,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16ClOOO1NC3C3C3C3C3C3C3HHHH/rB:;;;;s5;s2s6;s6;s7;s3s8;s1s9s10;s2s4s5;s8;s5;s9;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29221.inp" -scrdir="/scratch/" chk=000186458.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186458 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 5 5 5 6 6 7 8 8 9 9 10 11 7 12 10 16 12 6 12 14 7 8 9 10 13 11 15 11 1.7067 1.4068 1.4207 1.3652 0.9937 1.1952 1.412 1.4251 1.0097 1.4298 1.3886 1.3834 1.4094 1.0833 1.4008 1.0911 1.4145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 6 6 12 5 5 7 2 2 6 6 6 10 7 7 11 3 3 8 1 1 9 2 2 4 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 16 12 14 14 7 8 8 6 9 9 10 13 13 11 15 15 8 11 11 9 10 10 4 5 5 107.2831 112.1933 109.2702 125.6957 125.0341 106.0186 132.9885 120.9929 109.8185 126.8869 123.2946 115.8464 122.3303 121.8233 115.8308 122.2594 121.9098 122.4578 114.8498 122.6924 119.7441 118.9131 121.3429 122.444 107.6096 129.9464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 7 7 16 16 12 12 14 14 6 6 14 14 5 5 8 8 5 5 7 7 2 2 6 6 6 6 13 13 7 7 15 15 3 3 8 8 2 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 7 7 12 12 10 10 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 9 4 5 8 11 7 8 7 8 2 4 2 4 2 9 2 9 10 13 10 13 11 15 11 15 3 11 3 11 1 10 1 10 1 9 1 9 0.0145 -179.9899 -179.9831 -0.0243 -0.0421 179.9419 -0.0166 179.9972 179.9982 0.012 0.0257 179.9803 -179.9889 -0.0344 0.0012 -179.9945 179.9895 -0.0063 179.9858 -0.0219 0.0012 179.9935 -179.9963 0.0111 -0.0012 -179.9939 179.994 0.0113 0.0017 -179.9811 -179.9983 0.0136 -0.0056 -179.9937 0.0083 179.9965 179.9923 -0.0195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 100 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 16 16 16 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= 3570 NPrTT= 18408 LenC2= 3269 LenP2D= 11600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.29D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01377 0.01454 0.01461 0.01758 0.01853 0.01927 0.01956 0.01997 0.02009 0.02117 0.02152 0.02169 0.02203 0.14625 0.16000 0.16015 0.16200 0.20928 0.23380 0.24184 0.24622 0.25000 0.25000 0.25172 0.27811 0.28971 0.34725 0.35689 0.37048 0.38689 0.41079 0.41855 0.42553 0.42862 0.44528 0.45564 0.46318 0.47079 0.48850 0.49118 0.52890 1.04364 RFO step: Lambda=-8.73649063D-05 EMin= 1.37675614D-02 1 2 3 0.00231964 0.00000860 0.00000000 0.00000684 0.00000366 0.00000366 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.40195 2.67790 2.73647 2.64281 1.86682 2.33690 2.65699 2.66418 1.92381 2.67593 2.65250 2.63612 2.68729 2.07170 2.67343 2.06459 2.69179 1.87030 1.94354 1.94301 2.21694 2.12323 1.84716 2.32511 2.11092 1.91680 2.22874 2.13764 2.05102 2.13070 2.10146 2.04179 2.12656 2.11483 2.13337 2.04297 2.10685 2.08072 2.08431 2.11815 2.17189 1.84751 2.26379 0.00020 -3.14148 -3.14116 -0.00033 -0.00058 3.14119 -0.00024 3.14150 3.14148 0.00004 0.00036 3.14113 -3.14135 -0.00058 0.00001 -3.14150 3.14148 -0.00003 3.14154 -0.00009 0.00011 -3.14152 -3.14153 0.00008 -0.00004 3.14157 -3.14153 -0.00012 0.00010 3.14151 -3.14156 0.00003 0.00001 -3.14159 -0.00013 3.14147 -3.14154 0.00006 0.00234 0.00025 0.00173 0.00006 0.00104 0.00019 0.00085 -0.00168 -0.00060 -0.00008 -0.00077 0.00010 -0.00030 -0.00053 -0.00162 -0.00031 -0.00181 0.00004 -0.00013 0.00061 0.00031 -0.00092 -0.00005 -0.00007 0.00013 -0.00025 0.00026 -0.00001 -0.00022 -0.00010 0.00032 -0.00105 0.00056 0.00050 0.00016 0.00033 -0.00049 -0.00082 -0.00082 0.00165 -0.00050 -0.00035 0.00086 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00759 -0.00018 0.00268 0.00133 -0.00025 0.00265 -0.00217 -0.00252 0.00063 0.00095 0.00003 0.00022 -0.00060 0.00067 -0.00150 0.00029 -0.00160 -0.00394 -0.00422 -0.00093 0.00286 -0.00193 0.00034 -0.00077 0.00043 0.00154 -0.00105 -0.00049 -0.00024 0.00077 -0.00053 -0.00128 0.00125 0.00004 0.00036 0.00058 -0.00094 -0.00152 -0.00101 0.00253 -0.00167 0.00299 -0.00133 0.00005 0.00004 0.00013 -0.00009 0.00002 0.00006 -0.00006 -0.00004 -0.00006 -0.00005 0.00009 -0.00014 0.00009 -0.00013 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00004 -0.00001 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00552 0.00123 0.00388 0.00014 0.00255 -0.00044 0.00341 -0.00376 -0.00174 -0.00088 -0.00148 0.00051 -0.00022 -0.00186 -0.00300 -0.00120 -0.00388 0.00324 0.00151 0.00386 0.00174 -0.00561 -0.00086 -0.00011 0.00097 -0.00200 0.00147 0.00052 -0.00052 -0.00155 0.00208 -0.00427 0.00203 0.00225 0.00069 0.00194 -0.00263 -0.00293 -0.00301 0.00594 -0.00072 -0.00424 0.00497 -0.00091 -0.00063 -0.00182 0.00146 0.00023 -0.00004 0.00099 0.00059 0.00075 0.00035 -0.00154 0.00198 -0.00131 0.00221 -0.00002 -0.00028 0.00032 0.00005 0.00020 0.00027 -0.00025 -0.00018 -0.00018 -0.00021 0.00014 0.00010 -0.00002 0.00026 -0.00009 0.00019 -0.00006 -0.00012 -0.00002 -0.00009 0.00013 0.00019 -0.00014 -0.00008 0.01310 0.00106 0.00656 0.00146 0.00230 0.00221 0.00123 -0.00628 -0.00111 0.00006 -0.00145 0.00073 -0.00082 -0.00119 -0.00449 -0.00091 -0.00547 -0.00069 -0.00272 0.00292 0.00460 -0.00753 -0.00053 -0.00087 0.00139 -0.00045 0.00042 0.00003 -0.00077 -0.00078 0.00155 -0.00555 0.00327 0.00228 0.00105 0.00252 -0.00357 -0.00445 -0.00402 0.00847 -0.00239 -0.00125 0.00364 -0.00085 -0.00059 -0.00169 0.00137 0.00025 0.00001 0.00094 0.00055 0.00069 0.00031 -0.00145 0.00185 -0.00122 0.00208 -0.00002 -0.00027 0.00030 0.00006 0.00020 0.00028 -0.00023 -0.00015 -0.00017 -0.00021 0.00012 0.00008 -0.00002 0.00022 -0.00010 0.00015 -0.00006 -0.00013 -0.00002 -0.00008 0.00012 0.00018 -0.00011 -0.00005 3.41505 2.67895 2.74304 2.64428 1.86911 2.33911 2.65822 2.65790 1.92270 2.67599 2.65104 2.63685 2.68647 2.07050 2.66893 2.06368 2.68632 1.86961 1.94082 1.94593 2.22155 2.11571 1.84663 2.32425 2.11231 1.91635 2.22916 2.13768 2.05024 2.12993 2.10302 2.03624 2.12983 2.11711 2.13442 2.04549 2.10328 2.07627 2.08029 2.12663 2.16950 1.84626 2.26743 -0.00065 3.14112 3.14034 0.00104 -0.00033 3.14120 0.00070 -3.14113 -3.14101 0.00034 -0.00109 -3.14021 3.14062 0.00149 -0.00001 3.14142 -3.14140 0.00003 -3.14145 0.00018 -0.00012 3.14151 3.14148 -0.00013 0.00008 -3.14153 -3.14155 0.00010 0.00001 -3.14153 3.14157 -0.00010 0.00000 3.14151 -0.00001 -3.14153 3.14153 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002336 0.000602 0.009290 0.002320 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.256236e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 3 4 5 5 5 6 6 7 8 8 9 9 10 11 7 12 10 16 12 6 12 14 7 8 9 10 13 11 15 11 1.8002 1.4171 1.4481 1.3985 0.9879 1.2366 1.406 1.4098 1.018 1.416 1.4036 1.395 1.4221 1.0963 1.4147 1.0925 1.4244 -DE/DX = 0.0023|-DE/DX = 0.0002|-DE/DX = 0.0017|-DE/DX = 0.0001|-DE/DX = 0.001|-DE/DX = 0.0002|-DE/DX = 0.0009|-DE/DX = -0.0017|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0016|-DE/DX = -0.0003|-DE/DX = -0.0018 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 7 10 6 6 12 5 5 7 2 2 6 6 6 10 7 7 11 3 3 8 1 1 9 2 2 4 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 16 12 14 14 7 8 8 6 9 9 10 13 13 11 15 15 8 11 11 9 10 10 4 5 5 107.1603 111.3564 111.3262 127.0214 121.6523 105.8342 133.2192 120.9466 109.8246 127.6974 122.478 117.5146 122.0804 120.405 116.9861 121.843 121.1709 122.2329 117.0536 120.7134 119.2165 119.4222 121.3613 124.4399 105.8546 129.7054 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0011|-DE/DX = 0.0006|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = 0.0016|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0009 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 12 12 7 7 16 16 12 12 14 14 6 6 14 14 5 5 8 8 5 5 7 7 2 2 6 6 6 6 13 13 7 7 15 15 3 3 8 2 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 7 7 12 12 10 10 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 6 9 4 5 8 11 7 8 7 8 2 4 2 4 2 9 2 9 10 13 10 13 11 15 11 15 3 11 3 11 1 10 1 10 1 9 1 0.0116 180.0066 180.0248 -0.0192 -0.0333 179.9769 -0.0135 -180.0051 -180.0063 0.0021 0.0205 -180.0267 180.0137 -0.0334 0.0007 180.0055 -180.0064 -0.0016 -180.0032 -0.0054 0.0062 180.004 180.0034 0.0045 -0.0023 -180.0011 -179.9963 -0.007 0.0058 -180.0048 180.0018 0.0015 0.0007 180.0003 -0.0072 -180.0069 180.0029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 181.53279999999995 AuxInfo=1/0/N:9,8,11,6,10,7,12,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16ClOOO1NC3C3C3C3C3C3C3HHHH/rB:;;;;s5;s2s6;s6;s7;s3s8;s1s9s10;s2s4s5;s8;s5;s9;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 5.184752 0.000000 2.824942 5.495799 0.000000 7.359145 2.295380 7.119984 0.000000 5.860593 2.296625 4.972190 2.376259 0.000000 4.485042 2.321020 3.649097 3.482287 1.412004 0.000000 3.944719 1.406762 4.100231 3.417733 2.269855 1.429783 0.000000 4.023483 3.632147 2.432154 4.829718 2.568183 1.388553 2.452952 0.000000 2.692065 2.495804 3.648464 4.716085 3.601125 2.475815 1.383401 2.904401 0.000000 2.692236 4.131373 1.365206 5.799363 3.753871 2.370817 2.739560 1.409379 2.454445 0.000000 1.706713 3.707805 2.342583 5.761582 4.155315 2.779384 2.358947 2.478061 1.400769 1.414515 0.000000 6.218453 1.420726 5.934054 1.195168 1.425118 2.313635 2.277058 3.684851 3.624647 4.606873 4.592230 0.000000 4.875986 4.491343 2.723155 5.307089 2.933050 2.170407 3.449144 1.083338 3.987686 2.184072 3.462522 4.259893 0.000000 6.635701 3.268520 5.375645 2.773560 1.009667 2.162606 3.248687 2.954402 4.538725 4.300295 4.934498 2.168507 2.948490 0.000000 2.878374 2.817431 4.525751 5.111755 4.436865 3.471416 2.171507 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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 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74381 1.22404 0.97439 1.00971 1.09167 0.91644 1.78764 1.79891 1.80239 0.22786 0.22704 0.22751 0.73920 0.88183 0.91743 0.60339 0.82335 0.95529 1.13241 0.85919 0.95945 0.89705 0.99624 1.16257 1.26326 0.15455 0.33190 0.46179 1.13226 0.85946 0.94853 0.88791 1.11816 1.03857 1.31552 0.34719 0.23739 0.51998 1.13245 0.85922 0.97857 0.81255 1.07044 1.28230 1.06222 0.18443 0.40199 0.36292 1.15909 0.83120 0.81943 0.74600 0.95957 0.98328 1.18897 0.10955 0.21188 0.48240 1.17429 0.81409 0.76156 0.28777 0.84736 0.91785 0.84435 -0.12621 -0.07997 0.20525 1.17429 0.81401 0.76529 0.33297 0.80436 0.89742 0.88569 -0.08203 0.02223 0.20892 1.17419 0.81420 0.73569 0.52341 0.89313 0.93254 0.85790 0.07883 0.19339 0.28060 1.17429 0.81409 0.74682 0.52953 0.89595 0.95917 0.79583 0.02098 0.17075 0.21926 1.17436 0.81400 0.77377 0.24725 0.81313 0.90966 0.83852 -0.02617 -0.19685 0.18266 1.17424 0.81404 0.73994 0.65157 0.84507 0.90071 0.88720 0.02377 0.05479 0.27025 1.17441 0.81424 0.79216 0.14179 0.87828 0.81264 0.81589 0.06729 0.20511 0.14799 0.51499 0.23841 0.48737 0.17392 0.50643 0.20952 0.47979 0.15408 1.8578 5.1313 -0.0018 5.4572 -96.8582 -59.0199 -76.1948 -1.8600 -0.0041 -0.0030 -19.5005 18.3377 1.1628 -1.8600 -0.0041 -0.0030 -16.3067 59.0977 -0.0105 -8.2699 45.2938 -0.0186 -27.3454 6.3384 -0.0095 -0.0104 -2941.2205 -521.1247 -75.9365 70.6355 -0.1192 118.2381 -0.0235 -0.0625 -0.0140 -444.0438 -428.8534 -128.1892 -0.0362 -0.0422 32.5616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53279999999995 AuxInfo=1/0/N:9,8,11,6,10,7,12,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16ClOOO1NC3C3C3C3C3C3C3HHHH/rB:;;;;s5;s2s6;s6;s7;s3s8;s1s9s10;s2s4s5;s8;s5;s9;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 5.303236 0.000000 2.962472 5.589982 0.000000 7.552649 2.377326 7.244798 0.000000 5.967677 2.280355 5.027508 2.396752 0.000000 4.598200 2.318269 3.718431 3.530323 1.406020 0.000000 4.060081 1.417082 4.185680 3.495331 2.251346 1.416041 0.000000 4.123031 3.645850 2.469727 4.884914 2.578766 1.403640 2.453486 0.000000 2.780022 2.524213 3.720447 4.815554 3.590864 2.464253 1.394973 2.887041 0.000000 2.790920 4.191485 1.398515 5.906285 3.790267 2.415926 2.789168 1.422055 2.475469 0.000000 1.800233 3.755501 2.407686 5.871249 4.170860 2.798095 2.395498 2.473944 1.414717 1.424432 0.000000 6.362638 1.448079 6.024611 1.236634 1.409823 2.325142 2.305636 3.708338 3.669167 4.675536 4.653506 0.000000 4.982261 4.510453 2.733152 5.347000 2.950276 2.192398 3.458350 1.096295 3.983293 2.191380 3.467485 4.278530 0.000000 6.763703 3.252660 5.441077 2.735379 1.018039 2.176466 3.242985 2.987591 4.542106 4.352679 4.966346 2.128460 2.985784 0.000000 2.928895 2.844485 4.596590 5.221624 4.426681 3.459520 2.178930 3.979571 1.092532 3.469011 2.189762 4.205766 5.075824 5.421901 0.000000 3.950314 6.024229 0.987876 7.416740 5.082029 3.919199 4.673430 2.532584 4.453632 1.984435 3.252617 6.238275 2.372852 5.312825 5.410209 0.000000 2.1250852 0.4520053 0.3727264 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= 132 132 132 132 132 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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= 3570 NPrTT= 18408 LenC2= 3257 LenP2D= 11530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.55D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 132 132 132 132 132 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1008.65109296266 -1008.55050047099 0.100592491667 -1008.78469073648 -0.234190265483 -1008.80912901528 -0.024438278800 -1008.87007094398 -0.060941928707 -1008.87293919220 -0.002868248218 -1008.87345663441 -0.000517442207 -1008.87348447886 -0.000027844454 -1008.87349203097 -0.000007552110 -1008.87352863807 -0.000036607101 -1008.87352870300 -0.000000064931 -1008.87352874110 -0.000000038100 -1008.87352886998 -0.000000128877 -1008.87352887834 -0.000000008356 -1008.87352887993 -0.000000001592 -1008.87352888001 -0.000000000083 -1008.87352888002 -0.000000000008 -1008.87352888003 -0.000000000011 -1008.87352888 18 1.005802151355e+03 -3.874175812628e+03 1.111188347180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759896. IVT= 75702 IEndB= 75702 NGot= 939524096 MDV= 896049809 LenX= 896049809 LenY= 896030872 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.30911127e-01 2.01880635e+00 -7.22164676e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 0.043803025 -0.024806660 -0.000002298 0.008267739 -0.005014956 -0.000033213 0.023875868 0.022314909 -0.000001980 -0.070087996 -0.002419508 -0.000023957 0.012136944 -0.020878837 -0.000041221 -0.012205454 -0.011965069 0.000017643 -0.002776106 0.011886452 0.000005757 -0.001008654 -0.003757461 -0.000002942 -0.003802504 -0.003705387 -0.000012854 -0.007099638 -0.005687208 -0.000039265 -0.030876574 0.016944966 0.000031183 0.044686551 0.020901641 0.000085016 0.001169444 0.007840160 0.000007211 -0.007095857 0.003652404 -0.000003018 -0.000071144 -0.000442715 0.000002060 0.001084356 -0.004862733 0.000011879 0.070087996 0.016826340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1008.88419549277 -1008.88450497465 -0.000309481885 -1008.88436614094 0.000138833710 -1008.88460144674 -0.000235305799 -1008.88461340014 -0.000011953401 -1008.88461413871 -0.000000738569 -1008.88466165273 -0.000047514023 -1008.88466183000 -0.000000177271 -1008.88466178978 0.000000040222 -1008.88466185640 -0.000000066617 -1008.88466186034 -0.000000003943 -1008.88466186062 -0.000000000277 -1008.88466186063 -0.000000000016 -1008.88466186065 -0.000000000019 -1008.88466186065 0.000000000002 -1008.88466186 15 1.005216837859e+03 -3.850042438770e+03 1.099420429648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759896. IVT= 75702 IEndB= 75702 NGot= 939524096 MDV= 896049809 LenX= 896049809 LenY= 896030872 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.713621 -18.842941 -18.819788 -18.776285 -14.083422 -10.073688 -10.006086 -9.991713 -9.990971 -9.983655 -9.950952 -9.946575 -9.192544 -7.018805 -7.004431 -7.003778 -1.054591 -1.001309 -0.975224 -0.902390 -0.826714 -0.781318 -0.715967 -0.692537 -0.624443 -0.609561 -0.588309 -0.534418 -0.521308 -0.487615 -0.453974 -0.453525 -0.439300 -0.408901 -0.394879 -0.392626 -0.381790 -0.344694 -0.344394 -0.336647 -0.336148 -0.312699 -0.275983 -0.266676 -0.260895 -0.238963 -0.205455 -0.072759 -0.046619 -0.029211 -0.026432 0.004584 0.022603 0.071559 0.074456 0.078922 0.105018 0.115668 0.142548 0.152391 0.175914 0.182247 0.220187 0.229317 0.239987 0.270052 0.271167 0.273820 0.290712 0.301666 0.317129 0.330415 0.343180 0.348998 0.357476 0.366045 0.379165 0.383624 0.390835 0.393847 0.403022 0.436381 0.473579 0.475531 0.481689 0.511875 0.546638 0.553534 0.579874 0.587107 0.621977 0.630493 0.643511 0.684696 0.713572 0.715626 0.722304 0.727680 0.760347 0.786070 0.786140 0.806102 0.850516 0.871421 0.894344 0.902843 0.925328 0.959190 1.008210 1.030744 1.044143 1.095871 1.145623 1.159138 1.245418 1.335017 1.393171 1.608718 1.669578 1.751179 5.868761 5.900788 5.904209 8.812730 22.209983 22.374877 22.478210 22.541985 22.605412 22.646015 22.737543 31.448391 41.481664 41.498478 41.515579 217.716817 137.016884 29.115296 29.116611 29.117255 22.044501 15.958272 15.957316 15.953881 15.954107 15.956337 15.954738 15.954402 21.398232 20.478514 20.497852 20.498337 2.324722 2.573823 2.726417 2.200051 1.932562 2.346692 1.825738 2.204936 1.588202 1.925400 1.895119 1.575969 1.889795 1.812892 1.670330 1.349367 1.311718 1.927574 2.418369 1.337959 2.116611 1.732756 2.219591 2.272765 1.713716 2.046551 2.442593 2.111493 2.464866 1.673268 2.004041 1.670137 1.950943 2.686690 2.360874 1.566399 1.856600 2.299837 2.004944 2.022093 2.266001 1.561990 2.124067 2.074151 1.735899 1.331303 1.506629 1.204332 1.918623 1.260041 2.126806 1.983087 1.352035 1.397312 1.781290 2.238985 1.404956 2.378229 1.880428 1.950910 2.104458 1.512668 1.465889 2.594303 2.270409 2.138297 2.292055 1.609306 3.037355 2.753641 2.004518 2.232109 2.911826 2.554041 2.767089 2.681316 2.877770 2.672485 2.549691 2.705116 2.932305 2.792879 2.510728 2.747857 2.722601 2.987070 2.798091 2.711488 2.763042 2.786940 2.970719 2.946848 2.947971 3.017228 2.744171 2.769207 3.650657 3.027729 2.818652 2.994501 3.765843 5.067879 5.177084 5.345876 16.517168 16.578631 16.513682 34.870376 57.407798 57.397962 57.406407 57.406539 57.395072 57.397360 57.384354 80.074053 105.846740 105.847284 105.841393 561.940086 1.005216837859D+03 PT270.600S Mon Oct 9 11:33:21 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O O N C C C C C C C H H H H 0.048097 -0.218390 -0.404983 -0.147100 -0.491355 0.353657 0.176860 -0.483877 -0.326683 0.469668 -0.361577 0.150194 0.246598 0.338717 0.284049 0.366126 0.00000 -10.07369 -10.00609 -9.99171 -9.99097 -9.98365 -9.95095 -9.94657 -9.19254 -7.01880 -7.00443 -7.00378 -1.05459 -1.00131 -0.97522 -0.90239 -0.82671 -0.78132 -0.71597 -0.69254 -0.62444 -0.60956 -0.58831 -0.53442 -0.52131 -0.48761 -0.45397 -0.45353 -0.43930 -0.40890 -0.39488 -0.39263 -0.38179 -0.34469 -0.34439 -0.33665 -0.33615 -0.31270 -0.27598 -0.26668 -0.26090 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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 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74384 1.22401 0.97473 1.01003 1.09308 0.92178 1.78672 1.79803 1.80262 0.22838 0.22745 0.22774 0.72147 0.86628 0.91730 0.64206 0.84039 0.97102 1.13245 0.85917 0.96049 0.90627 0.98339 1.16014 1.25987 0.16319 0.33901 0.46461 1.13231 0.85942 0.95118 0.89564 1.10567 1.03043 1.31805 0.36095 0.22708 0.52465 1.13254 0.85914 0.98232 0.83523 1.03281 1.27766 1.06690 0.19918 0.41625 0.37833 1.15909 0.83119 0.82149 0.74115 0.96252 0.98831 1.18364 0.09874 0.21519 0.47441 1.17428 0.81411 0.76178 0.28711 0.84519 0.92081 0.84552 -0.12110 -0.08122 0.20352 1.17430 0.81402 0.76498 0.33821 0.80217 0.89818 0.88110 -0.07787 0.01853 0.20834 1.17423 0.81422 0.73541 0.53581 0.88305 0.92578 0.85271 0.07098 0.18905 0.28210 1.17431 0.81412 0.74771 0.53930 0.88547 0.95977 0.79211 0.01261 0.17215 0.22350 1.17442 0.81404 0.77164 0.28634 0.80667 0.89689 0.83106 -0.02006 -0.19566 0.18955 1.17438 0.81406 0.73527 0.69511 0.81274 0.87903 0.87286 0.03014 0.01828 0.26767 1.17449 0.81426 0.79241 0.16516 0.86843 0.79666 0.80548 0.05568 0.20498 0.15536 0.50965 0.25158 0.48360 0.17157 0.50515 0.21128 0.48385 0.15267 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O O N C C C C C C C H H H H 0.003067 -0.228584 -0.405369 -0.180366 -0.475716 0.350011 0.178027 -0.463338 -0.321043 0.445113 -0.299530 0.167080 0.238771 0.344829 0.283572 0.363477 0.00000 6.62456476e-01 2.03669631e+00 -4.20513059e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6838 5.1768 -0.0011 5.4437 -99.3382 -59.1985 -76.5869 -1.8130 -0.0016 -0.0010 -20.9637 19.1760 1.7876 -1.8130 -0.0016 -0.0010 -17.6351 61.7853 -0.0048 -9.2811 44.8965 -0.0128 -28.4276 7.2164 -0.0020 -0.0054 -3093.6056 -538.3134 -76.5958 82.0883 -0.0801 133.9740 -0.0036 -0.0565 -0.0021 -465.1159 -448.3822 -131.8501 -0.0149 -0.0294 36.8729 0 -1008.8846619 3.619E-9 0.001305 -15.5859743,14.2569169,1.3290574,-1.3479551,-0.0012214,-0.0007069 C01 [X(C7H4Cl1N1O3)] 0.6624565 2.0366963 -0.0004205 @ 0.002045666 -0.001127215 0.000000552 0.000738047 -0.001286996 -0.000030932 0.000217730 -0.000982581 -0.000006453 -0.000149844 -0.000600834 -0.000036991 -0.000639457 -0.001053163 -0.000033193 0.001545089 0.000110588 0.000010069 0.000501877 0.000462724 0.000002086 -0.000278565 0.000035422 -0.000009499 0.001967324 -0.001214240 -0.000003827 0.000955352 -0.001643655 0.000013715 -0.005444611 0.003361086 -0.000002470 -0.000734456 0.003930590 0.000097556 -0.000206971 -0.000530021 0.000000251 -0.000368996 -0.000805925 -0.000002898 0.000033455 0.000308192 0.000000278 -0.000181639 0.001036028 0.000001757 181.53279999999995 AuxInfo=1/0/N:9,8,11,6,10,7,12,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16ClOOO1NC3C3C3C3C3C3C3HHHH/rB:;;;;s5;s2s6;s6;s7;s3s8;s1s9s10;s2s4s5;s8;s5;s9;s3;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000186458 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H4ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 181.53279999999995 0 1 AuxInfo=1/0/N:9,8,11,6,10,7,12,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16ClOOO1NC3C3C3C3C3C3C3HHHH/rB:;;;;s5;s2s6;s6;s7;s3s8;s1s9s10;s2s4s5;s8;s5;s9;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1491.inp" -scrdir="/scratch/" chk=000186458-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000186458 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.005414 0.001301 0.011337 0.003372 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.620459e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 736.5205240417 136 316 136 47 47 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53279999999995 AuxInfo=1/0/N:9,8,11,6,10,7,12,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16ClOOO1NC3C3C3C3C3C3C3HHHH/rB:;;;;s5;s2s6;s6;s7;s3s8;s1s9s10;s2s4s5;s8;s5;s9;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 5.303236 0.000000 2.962473 5.589983 0.000000 7.552649 2.377325 7.244799 0.000000 5.967676 2.280355 5.027508 2.396752 0.000000 4.598200 2.318268 3.718431 3.530324 1.406019 0.000000 4.060081 1.417083 4.185681 3.495331 2.251346 1.416041 0.000000 4.123031 3.645850 2.469727 4.884915 2.578766 1.403640 2.453486 0.000000 2.780022 2.524213 3.720447 4.815554 3.590863 2.464252 1.394973 2.887041 0.000000 2.790920 4.191485 1.398516 5.906286 3.790266 2.415926 2.789168 1.422055 2.475469 0.000000 1.800232 3.755502 2.407687 5.871250 4.170860 2.798096 2.395498 2.473944 1.414717 1.424432 0.000000 6.362637 1.448079 6.024611 1.236635 1.409823 2.325142 2.305635 3.708338 3.669166 4.675536 4.653506 0.000000 4.982260 4.510453 2.733151 5.347001 2.950276 2.192399 3.458350 1.096295 3.983292 2.191380 3.467485 4.278530 0.000000 6.763702 3.252660 5.441077 2.735379 1.018039 2.176466 3.242985 2.987591 4.542106 4.352679 4.966346 2.128460 2.985784 0.000000 2.928894 2.844486 4.596590 5.221624 4.426680 3.459520 2.178930 3.979571 1.092532 3.469011 2.189761 4.205767 5.075824 5.421900 0.000000 3.950314 6.024229 0.987876 7.416740 5.082028 3.919199 4.673430 2.532584 4.453632 1.984436 3.252617 6.238274 2.372852 5.312824 5.410209 0.000000 C7H4ClNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181.53279999999995 AuxInfo=1/0/N:9,8,11,6,10,7,12,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16ClOOO1NC3C3C3C3C3C3C3HHHH/rB:;;;;s5;s2s6;s6;s7;s3s8;s1s9s10;s2s4s5;s8;s5;s9;s3;/rC:;;;;;;;;;;;;;;;; 2.1250851 0.4520053 0.3727264 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= 3570 NPrTT= 18408 LenC2= 3257 LenP2D= 11530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.55D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 132 132 132 132 132 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1008.66614537146 -1008.50913096716 0.157014404299 -1008.78125552076 -0.272124553601 -1008.81692913054 -0.035673609774 -1008.87965655261 -0.062727422071 -1008.88387220834 -0.004215655737 -1008.88460026764 -0.000728059297 -1008.88463257306 -0.000032305423 -1008.88463935891 -0.000006785845 -1008.88469015811 -0.000050799202 -1008.88469005522 0.000000102890 -1008.88469025999 -0.000000204771 -1008.88469037909 -0.000000119100 -1008.88469041146 -0.000000032365 -1008.88469041325 -0.000000001794 -1008.88469041343 -0.000000000175 -1008.88469041344 -0.000000000014 -1008.88469041345 -0.000000000006 -1008.88469041 18 1.005216925987e+03 -3.850042721416e+03 1.099420580974e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760116. IVT= 75922 IEndB= 75922 NGot= 402653184 MDV= 359178677 LenX= 359178677 LenY= 359159740 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= 9316 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44689229. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 8.20D-15 1.96D-09 XBig12= 4.38D+02 1.58D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 8.20D-15 1.96D-09 XBig12= 9.89D+01 1.60D+00. 48 vectors produced by pass 2 Test12= 8.20D-15 1.96D-09 XBig12= 5.26D-01 1.64D-01. 48 vectors produced by pass 3 Test12= 8.20D-15 1.96D-09 XBig12= 1.10D-03 4.94D-03. 45 vectors produced by pass 4 Test12= 8.20D-15 1.96D-09 XBig12= 6.18D-07 1.03D-04. 14 vectors produced by pass 5 Test12= 8.20D-15 1.96D-09 XBig12= 8.68D-11 1.32D-06. 2 vectors produced by pass 6 Test12= 8.20D-15 1.96D-09 XBig12= 1.07D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 253 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.900 0.485 99.037 0.005 -0.001 38.855 348.316 -3.726 205.542 0.008 -0.001 55.257 (Enter /mnt/data/applications/G09/g09/l716.exe) PT439.400S Mon Oct 9 11:35:28 2017 -100.71362 -18.84293 -18.81979 -18.77628 -14.08342 -10.07368 -10.00608 -9.99171 -9.99097 -9.98365 -9.95095 -9.94657 -9.19254 -7.01880 -7.00443 -7.00377 -1.05459 -1.00131 -0.97522 -0.90239 -0.82671 -0.78132 -0.71597 -0.69254 -0.62444 -0.60956 -0.58831 -0.53442 -0.52131 -0.48761 -0.45397 -0.45352 -0.43930 -0.40890 -0.39488 -0.39262 -0.38179 -0.34469 -0.34439 -0.33665 -0.33615 -0.31270 -0.27600 -0.26667 -0.26089 -0.23896 -0.20546 -0.07276 -0.04662 -0.02921 -0.02643 0.00458 0.02260 0.07156 0.07446 0.07892 0.10502 0.11567 0.14255 0.15239 0.17593 0.18225 0.22019 0.22932 0.23999 0.27005 0.27118 0.27383 0.29072 0.30168 0.31713 0.33045 0.34318 0.34901 0.35750 0.36605 0.37925 0.38364 0.39083 0.39385 0.40305 0.43639 0.47357 0.47555 0.48169 0.51184 0.54662 0.55352 0.57988 0.58711 0.62199 0.63048 0.64351 0.68468 0.71356 0.71563 0.72231 0.72759 0.76034 0.78607 0.78614 0.80611 0.85051 0.87144 0.89436 0.90285 0.92534 0.95919 1.00823 1.03076 1.04414 1.09587 1.14565 1.15916 1.24542 1.33503 1.39320 1.60870 1.66957 1.75116 5.86878 5.90078 5.90412 8.81273 22.20998 22.37488 22.47821 22.54199 22.60541 22.64602 22.73754 31.44839 41.48167 41.49848 41.51559 217.71682 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O O N C C C C C C C H H H H 0.003109 -0.228591 -0.405380 -0.180386 -0.475720 0.349994 0.178056 -0.463351 -0.321058 0.445174 -0.299583 0.167113 0.238761 0.344812 0.283576 0.363475 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O O N C C C C C C C 0.003109 -0.228591 -0.041905 -0.180386 -0.130908 0.349994 0.178056 -0.224589 -0.037483 0.445174 -0.299583 0.167113 0.00000 -4.70842607e-01 2.08942671e+00 4.21360246e-04 1.69899771e+02 4.84975897e-01 9.90366182e+01 4.57353719e-03 -5.48028150e-04 3.88553049e+01 -7.7442 -0.0025 0.0004 0.0010 9.6010 13.3939 90.6796 127.0954 193.2910 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 90.6764 127.0832 193.2910 220.8402 263.9682 283.9221 305.3513 334.9037 377.6447 407.1668 426.2908 491.1573 579.2208 582.8502 655.9732 660.6567 682.4171 688.3683 713.0321 766.1172 813.7731 822.2890 846.7317 867.4413 993.2699 1063.1075 1111.4606 1177.6341 1194.7453 1247.7344 1307.1207 1313.9983 1414.9070 1456.3905 1481.6594 1623.3262 1642.5401 1756.1764 3137.4113 3187.5734 3604.3042 3613.5055 12.0375 8.3465 15.3741 6.7285 7.6466 1.4731 2.7295 14.0655 11.0753 7.2588 2.9488 9.2896 4.9905 1.1418 10.0176 9.2265 11.1213 7.8607 2.8279 7.1823 1.7745 10.0605 5.4148 1.3957 3.7864 5.7701 1.5868 2.9973 1.8080 1.4504 1.7954 6.9047 5.4664 4.3827 3.7866 8.4687 7.7130 11.0404 1.0928 1.0939 1.0663 1.0810 0.0583 0.0794 0.3384 0.1933 0.3139 0.0700 0.1499 0.9295 0.9306 0.7090 0.3157 1.3204 0.9865 0.2285 2.5397 2.3727 3.0514 2.1946 0.8471 2.4837 0.6924 4.0079 2.2873 0.6188 2.2010 3.8423 1.1549 2.4491 1.5205 1.3304 1.8074 7.0240 6.4477 5.4771 4.8977 13.1485 12.2604 20.0618 6.3380 6.5487 8.1619 8.3163 0.0000 4.6091 1.6521 5.5282 4.6592 91.7481 42.7062 2.4083 1.6383 3.2974 22.0780 0.8446 30.4521 119.7389 2.5554 19.6472 21.8183 1.6331 2.5761 22.3781 48.0274 87.1707 72.6328 32.5951 23.1388 21.3388 289.2387 27.7167 14.2696 61.9239 40.0573 79.4729 20.6541 13.4508 183.0256 24.6984 38.8442 830.5736 4.7613 1.1733 48.2071 82.4166 17 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.25 0.00 0.00 -0.27 0.00 0.00 0.08 0.00 0.00 0.50 0.00 0.00 0.02 0.00 0.00 -0.20 0.00 0.00 -0.36 0.00 0.00 -0.13 0.00 0.00 -0.35 0.00 0.00 -0.09 0.00 0.00 -0.16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.00 0.25 0.00 0.00 -0.38 0.00 0.00 0.19 0.00 0.00 -0.15 0.00 0.00 0.18 0.00 0.00 0.42 0.00 0.00 0.20 0.00 0.00 -0.36 0.00 0.00 -0.24 0.00 0.00 0.02 0.00 0.00 -0.18 0.00 0.00 0.10 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.26 0.00 0.00 -0.52 0.00 0.00 0.18 0.00 0.00 0.36 -0.22 0.39 0.00 0.20 -0.05 0.00 0.02 -0.27 0.00 0.13 0.38 0.00 -0.07 -0.01 0.00 -0.02 -0.19 0.00 0.08 -0.21 0.00 0.00 -0.19 0.00 0.04 -0.24 0.00 0.05 -0.21 0.00 0.04 -0.20 0.00 0.09 0.12 0.00 0.02 -0.20 0.00 -0.21 0.06 0.00 0.03 -0.24 0.00 -0.03 -0.26 0.00 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