Gaussian 09 GINC-KIMIK2132 CBGUSER 000077591 EM64L-G09RevD.01 11-Jun-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 165.53339999999997 0 1 AuxInfo=1/0/N:11,10,8,9,5,7,6,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17ClO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s1s5;s4s6;s5;s7;s8s9;s5;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20653.inp" -scrdir="/scratch/" chk=000077591.chk nprocshared=8 mem=31GB #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 000077591 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 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 (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 3 4 5 5 5 6 7 8 8 9 9 10 11 11 11 6 4 4 7 6 8 11 7 9 10 12 10 13 14 15 16 17 1.7349 1.253 1.2529 1.4238 1.3948 1.3949 1.4951 1.3948 1.3948 1.3948 1.0868 1.3949 1.0871 1.0862 1.0951 1.095 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 8 1 1 5 4 4 6 5 5 10 7 7 10 8 8 9 5 5 5 15 15 16 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 3 7 7 8 11 11 5 7 7 6 9 9 10 12 12 10 13 13 9 14 14 15 16 17 16 17 17 122.3332 118.8323 118.8345 119.9979 121.9257 118.0763 119.5744 120.4233 120.0023 121.858 118.1393 120.0027 119.9997 121.0702 118.9301 119.9977 122.4641 117.5382 119.9996 119.9781 120.0223 110.6169 110.6224 111.8677 109.5653 107.0175 107.0141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 11 11 6 6 11 11 6 6 6 8 8 8 1 1 5 5 4 4 6 6 5 5 12 12 7 7 13 13 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 6 9 6 9 1 7 1 7 10 12 10 12 15 16 17 15 16 17 4 9 4 9 10 13 10 13 9 14 9 14 8 14 8 14 179.9671 -0.0048 -0.0483 179.9798 179.9506 0.0 -0.1212 179.9282 -0.0095 179.9863 -179.9404 0.0554 -60.8087 60.7835 179.9871 119.1208 -119.287 -0.0834 0.0879 -179.9407 -179.9619 0.0095 179.963 -0.0223 -0.0095 -179.9948 0.0095 -180.0 -179.9864 0.0042 0.0 -179.9905 179.986 -0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 102 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 17 17 17 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= 3403 NPrTT= 17268 LenC2= 3210 LenP2D= 11296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.42D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00831 0.01376 0.01609 0.01918 0.02154 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.07063 0.07251 0.09685 0.13530 0.16000 0.16000 0.16005 0.16019 0.16121 0.21167 0.22135 0.24649 0.24965 0.24995 0.25306 0.28381 0.32801 0.33599 0.34134 0.34238 0.34320 0.35179 0.35274 0.35457 0.39192 0.42425 0.43520 0.46036 0.46416 0.46925 0.52633 0.58896 0.77139 0.81930 RFO step: Lambda=-2.11453082D-05 EMin= 8.30684359D-03 1 2 3 0.00222443 0.00000400 0.00000000 0.00000335 0.00000099 0.00000099 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 A27 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 3.42746 2.44705 2.42984 2.82611 2.69016 2.67658 2.86248 2.68572 2.67580 2.66705 2.07037 2.65112 2.06462 2.06740 2.08809 2.08807 2.08307 2.15036 2.04221 2.09061 2.06196 2.12199 2.09924 2.02364 2.15917 2.10038 2.17224 2.01379 2.09715 2.12372 2.06508 2.09438 2.09283 2.05391 2.13645 2.09033 2.09962 2.09323 1.94293 1.94296 1.92898 1.85687 1.89485 1.89488 -3.13922 0.00227 -0.00308 3.13841 -3.14158 -0.00010 0.00016 -3.14153 0.00005 -3.14154 3.14149 -0.00010 -1.03482 1.03384 3.14114 2.10693 -2.10760 -0.00030 -0.00010 -3.14158 -3.14158 0.00012 3.14159 0.00007 -0.00010 3.14157 -0.00003 -3.14156 3.14156 0.00003 0.00006 3.14159 3.14157 -0.00009 -0.00004 -0.00026 -0.00087 -0.00009 0.00078 0.00031 0.00016 0.00061 0.00085 0.00030 -0.00006 0.00001 -0.00005 0.00002 0.00001 0.00002 -0.00013 0.00093 -0.00037 -0.00056 0.00000 0.00056 -0.00056 0.00036 -0.00030 -0.00006 0.00016 0.00005 -0.00020 0.00003 0.00025 -0.00028 0.00009 0.00040 -0.00050 0.00013 -0.00013 0.00000 0.00008 0.00008 0.00016 0.00012 -0.00022 -0.00022 -0.00027 -0.00027 0.00025 0.00026 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00013 0.00000 -0.00012 0.00012 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00110 -0.00047 -0.00097 -0.00050 0.00144 0.00043 0.00049 0.00184 0.00159 0.00043 -0.00022 0.00001 -0.00022 0.00002 -0.00003 -0.00002 -0.00032 0.00268 -0.00095 -0.00170 0.00052 0.00175 -0.00227 0.00095 -0.00075 -0.00020 0.00094 0.00005 -0.00098 -0.00033 0.00183 -0.00150 0.00068 0.00294 -0.00362 0.00031 -0.00046 0.00014 0.00072 0.00070 0.00039 0.00210 -0.00199 -0.00200 -0.00300 -0.00290 0.00257 0.00267 0.00007 0.00009 -0.00012 -0.00010 -0.00004 -0.00006 0.00015 0.00013 -0.00162 0.00195 0.00015 -0.00182 0.00175 -0.00005 -0.00001 -0.00011 -0.00003 -0.00013 0.00002 -0.00004 0.00012 0.00005 0.00002 -0.00003 0.00005 0.00000 -0.00006 -0.00001 0.00001 0.00006 -0.00110 -0.00047 -0.00097 -0.00050 0.00144 0.00043 0.00049 0.00184 0.00159 0.00043 -0.00022 0.00001 -0.00022 0.00002 -0.00003 -0.00002 -0.00032 0.00268 -0.00096 -0.00170 0.00052 0.00175 -0.00227 0.00095 -0.00075 -0.00020 0.00094 0.00005 -0.00098 -0.00033 0.00183 -0.00150 0.00068 0.00294 -0.00362 0.00031 -0.00045 0.00014 0.00072 0.00070 0.00039 0.00210 -0.00199 -0.00200 -0.00299 -0.00290 0.00257 0.00266 0.00007 0.00009 -0.00012 -0.00010 -0.00004 -0.00006 0.00015 0.00013 -0.00162 0.00195 0.00015 -0.00182 0.00175 -0.00005 -0.00001 -0.00011 -0.00003 -0.00013 0.00002 -0.00004 0.00012 0.00005 0.00002 -0.00003 0.00005 0.00000 -0.00006 -0.00001 0.00001 0.00006 3.42636 2.44659 2.42887 2.82561 2.69160 2.67702 2.86297 2.68756 2.67738 2.66748 2.07015 2.65113 2.06440 2.06742 2.08807 2.08805 2.08275 2.15303 2.04125 2.08890 2.06248 2.12373 2.09697 2.02459 2.15842 2.10018 2.17318 2.01384 2.09617 2.12339 2.06691 2.09289 2.09351 2.05685 2.13283 2.09064 2.09917 2.09338 1.94365 1.94366 1.92937 1.85896 1.89286 1.89288 3.14097 -0.00063 -0.00051 3.14108 -3.14151 0.00000 0.00004 3.14155 0.00001 3.14158 -3.14154 0.00003 -1.03644 1.03579 3.14129 2.10511 -2.10584 -0.00035 -0.00011 3.14149 3.14158 -0.00001 -3.14157 0.00003 0.00001 -3.14157 -0.00001 -3.14159 -3.14158 0.00002 0.00000 3.14158 3.14158 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000933 0.000279 0.008551 0.002224 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.057298e-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 3 4 5 5 5 6 7 8 8 9 9 10 11 11 11 6 4 4 7 6 8 11 7 9 10 12 10 13 14 15 16 17 1.8137 1.2949 1.2858 1.4955 1.4236 1.4164 1.5148 1.4212 1.416 1.4113 1.0956 1.4029 1.0925 1.094 1.105 1.105 1.1023 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = 0.0008|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = 0.0008|-DE/DX = 0.0003|-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 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 2 2 3 6 6 8 1 1 5 4 4 6 5 5 10 7 7 10 8 8 9 5 5 5 15 15 16 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 3 7 7 8 11 11 5 7 7 6 9 9 10 12 12 10 13 13 9 14 14 15 16 17 16 17 17 123.2064 117.0098 119.783 118.1416 121.5809 120.2776 115.9459 123.7111 120.3431 124.4602 115.3819 120.1579 121.6804 118.3204 119.9993 119.9101 117.6804 122.4095 119.7671 120.2994 119.9335 111.3217 111.3236 110.5222 106.3907 108.5668 108.5688 -DE/DX = 0.0009|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 2 2 3 3 8 8 11 11 6 6 11 11 6 6 6 8 8 8 1 1 5 5 4 4 6 6 5 5 12 12 7 7 13 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 6 9 6 9 1 7 1 7 10 12 10 12 15 16 17 15 16 17 4 9 4 9 10 13 10 13 9 14 9 14 8 14 8 180.1358 0.1299 -0.1764 179.8178 -179.9995 -0.0055 0.0094 180.0034 0.0029 180.0031 -180.0058 -0.0056 -59.2907 59.2346 179.9738 120.7184 -120.7564 -0.0171 -0.0055 180.0006 180.001 0.0071 -180.0004 0.0042 -0.006 -180.0014 -0.0019 -179.9983 -180.0021 0.0015 0.0034 179.9998 179.9986 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 165.53339999999997 AuxInfo=1/0/N:11,10,8,9,5,7,6,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17ClO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s1s5;s4s6;s5;s7;s8s9;s5;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.290604 0.000000 2.542642 2.195204 0.000000 3.038395 1.252980 1.252887 0.000000 2.709991 4.721962 4.158578 3.732327 0.000000 1.734899 3.584730 2.765654 2.463577 1.394817 0.000000 2.721400 2.306080 2.306028 1.423846 2.415897 1.394787 0.000000 4.009433 4.920485 4.960683 4.213039 1.394947 2.415981 2.789690 0.000000 4.017068 2.689172 3.554074 2.417882 2.789716 2.415910 1.394826 2.415970 0.000000 4.524569 4.083983 4.719886 3.702411 2.415977 2.789700 2.415981 1.394787 1.394941 0.000000 3.051171 6.083276 5.152401 4.990680 1.495105 2.527143 3.800770 2.478784 4.284272 3.768793 0.000000 4.875959 5.977924 6.031293 5.299461 2.166062 3.407955 3.876355 1.086801 3.393543 2.143160 2.687693 0.000000 4.901458 2.407825 3.918639 2.671375 3.876102 3.417021 2.180639 3.383890 1.087108 2.128355 5.370084 4.264167 0.000000 5.610755 4.730997 5.673176 4.570983 3.400164 3.875890 3.400450 2.153891 2.154498 1.086191 4.632010 2.463276 2.441128 0.000000 2.981622 6.352619 5.222615 5.214329 2.141837 2.850238 4.159611 3.198528 4.790179 4.405619 1.095051 3.436920 5.860488 5.292578 0.000000 2.979404 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22399 0.97513 1.00853 1.10032 0.91176 1.80456 1.78261 1.80101 0.22638 0.22855 0.22753 0.95539 0.67206 0.90034 0.88867 0.52535 0.93392 1.13266 0.85889 0.98460 0.92030 1.14880 1.12740 1.04775 0.31828 0.29819 0.36405 1.13269 0.85884 0.98716 0.92356 1.35862 0.92954 1.03143 0.41921 0.17845 0.36408 1.15951 0.83051 0.89642 0.58315 1.02034 0.96735 0.98783 0.17733 0.05575 0.30666 1.17435 0.81395 0.76123 0.31166 0.90694 0.93145 0.76917 -0.31089 -0.15109 0.18966 1.17431 0.81380 0.73921 0.74228 0.96052 0.81291 0.83876 0.21560 -0.00488 0.25494 1.17423 0.81391 0.76692 0.24958 0.81296 0.95142 0.87091 -0.07360 -0.27457 0.20529 1.17439 0.81399 0.75895 0.54370 0.95455 0.92156 0.74623 0.21901 0.08361 0.22781 1.17434 0.81404 0.75602 0.55292 0.95809 0.92647 0.74912 0.12269 0.11375 0.21067 1.17437 0.81411 0.75698 0.50963 0.92007 0.95360 0.75503 -0.06617 0.13160 0.23677 1.17414 0.81431 0.72390 0.71828 0.89398 0.92252 0.94108 0.18090 0.19834 0.23309 0.51842 0.22600 0.50904 0.19585 0.51794 0.23578 0.50919 0.23943 0.50921 0.23943 0.51450 0.25657 -5.7020 1.9033 -0.0004 6.0113 -74.9222 -66.6840 -70.2295 0.6558 0.0091 0.0023 -4.3103 3.9279 0.3824 0.6558 0.0091 0.0023 -47.8642 65.5851 -0.0301 -6.7393 17.8158 -0.0018 10.8091 11.0725 0.0026 0.0004 -1394.4491 -898.1996 -77.0540 -31.9052 0.0349 -24.7466 0.0322 -0.0239 0.0674 -386.8311 -234.7865 -179.4504 0.0312 -0.0050 0.6311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.53339999999997 AuxInfo=1/0/N:11,10,8,9,5,7,6,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17ClO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s1s5;s4s6;s5;s7;s8s9;s5;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.579589 0.000000 2.855095 2.270218 0.000000 3.285651 1.294924 1.285817 0.000000 2.752371 4.847585 4.358522 3.870326 0.000000 1.813736 3.707722 2.938908 2.581036 1.423573 0.000000 2.858461 2.381672 2.408364 1.495515 2.467911 1.421221 0.000000 4.076499 4.971996 5.113627 4.302076 1.416387 2.436129 2.809671 0.000000 4.162246 2.693484 3.640223 2.461090 2.851740 2.459033 1.415971 2.434355 0.000000 4.641456 4.095912 4.839129 3.766863 2.469357 2.829547 2.440126 1.411344 1.402912 0.000000 3.029601 6.235263 5.374160 5.145956 1.514762 2.565084 3.866303 2.542464 4.366302 3.850989 0.000000 4.915257 6.036625 6.192931 5.397439 2.163055 3.424423 3.905253 1.095592 3.427338 2.176795 2.721650 0.000000 5.011276 2.266023 3.876698 2.593092 3.943601 3.432260 2.153123 3.441424 1.092549 2.191992 5.458323 4.353760 0.000000 5.735147 4.720065 5.783862 4.628168 3.456997 3.923560 3.432352 2.178709 2.167205 1.094022 4.720680 2.511087 2.534523 0.000000 2.923873 6.517546 5.439627 5.370434 2.175463 2.888229 4.229026 3.280611 4.884116 4.505406 1.104970 3.497167 5.952837 5.402359 0.000000 2.923241 6.516503 5.437975 5.370055 2.175477 2.887888 4.228779 3.280840 4.884041 4.505539 1.104958 3.497579 5.952756 5.402566 1.769451 0.000000 4.129302 7.010477 6.369258 6.013625 2.163404 3.470682 4.631313 2.622280 4.851349 4.032551 1.102312 2.334021 5.929358 4.706078 1.792125 1.792138 0.000000 1.3036839 0.9118919 0.5383771 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3403 NPrTT= 17268 LenC2= 3190 LenP2D= 11152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.77D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -934.482926190576 -934.419631526170 0.063294664405 -934.685909726240 -0.266278200070 -934.066299747524 0.619609978716 -934.746933222234 -0.680633474710 -934.809706859326 -0.062773637093 -934.815208873553 -0.005502014227 -934.815544887624 -0.000336014071 -934.815577987474 -0.000033099850 -934.815580935271 -0.000002947797 -934.815430720973 0.000150214298 -934.815429689684 0.000001031289 -934.815430868000 -0.000001178316 -934.815430884753 -0.000000016753 -934.815430960364 -0.000000075612 -934.815430962921 -0.000000002557 -934.815430962967 -0.000000000046 -934.815430962975 -0.000000000008 -934.815430962978 -0.000000000004 -934.815430963 19 9.322988800909e+02 -3.574961737630e+03 1.021584911405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451954. IVT= 71104 IEndB= 71104 NGot= 4160749568 MDV= 4124421595 LenX= 4124421595 LenY= 4124404254 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.24333395e+00 7.48815113e-01 -1.43175024e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.017112985 -0.042487283 -0.000001373 0.032443817 0.044842880 -0.000035791 0.024438236 -0.041087752 -0.000020943 0.001486366 -0.001190861 0.000059561 -0.022678959 -0.005765006 -0.000105728 0.000752065 0.008455737 0.000072467 -0.014023263 0.013142953 -0.000022041 0.000098941 0.009960365 0.000010006 -0.001781216 0.021222438 -0.000017774 0.001617217 0.008304425 0.000017242 -0.005521546 -0.004096572 0.000040941 -0.005984002 -0.002094474 -0.000002956 0.008304233 -0.003318375 -0.000001351 -0.000271168 0.005634380 0.000005625 0.000482560 -0.007898961 -0.002295561 0.000475547 -0.007935613 0.002298571 -0.002725845 0.004311720 -0.000000895 0.044842880 0.013594719 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -934.834445392342 -934.834445539285 -0.000000146943 -934.834432126452 0.000013412833 -934.834430793467 0.000001332985 -934.834432330582 -0.000001537115 -934.834432060796 0.000000269786 -934.834432432143 -0.000000371347 -934.834432444329 -0.000000012186 -934.834432444395 -0.000000000066 -934.834432444417 -0.000000000022 -934.834432444 10 9.313811396606e+02 -3.535565170332e+03 1.002483626169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451954. IVT= 71104 IEndB= 71104 NGot= 4160749568 MDV= 4124421595 LenX= 4124421595 LenY= 4124404254 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= 8515 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 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 -100.724983 -18.804418 -18.801394 -14.217131 -10.002857 -9.993461 -9.960050 -9.945491 -9.945268 -9.942367 -9.916203 -9.203895 -7.030118 -7.016380 -7.014584 -1.114339 -0.957332 -0.845794 -0.789960 -0.759400 -0.714500 -0.657268 -0.646432 -0.566966 -0.549800 -0.497444 -0.473204 -0.470510 -0.462390 -0.436415 -0.419496 -0.404287 -0.401317 -0.373118 -0.358345 -0.356185 -0.341983 -0.315744 -0.292460 -0.271205 -0.263440 -0.257172 -0.246681 -0.232990 -0.141995 -0.073077 -0.057866 -0.042165 0.059633 0.064924 0.087688 0.091744 0.116503 0.119697 0.128672 0.152984 0.156970 0.162701 0.179270 0.205302 0.219698 0.224947 0.235437 0.249223 0.258422 0.259604 0.310174 0.313131 0.323006 0.333380 0.338760 0.349392 0.356607 0.368616 0.372479 0.384743 0.400785 0.401678 0.443345 0.480711 0.485426 0.503560 0.528211 0.529985 0.537448 0.574803 0.582660 0.600064 0.635520 0.664602 0.680912 0.695245 0.700656 0.720247 0.729822 0.755393 0.818129 0.868025 0.873298 0.895437 0.919347 0.961082 0.973366 1.036890 1.048501 1.062292 1.105432 1.152343 1.168861 1.249266 1.279023 1.359006 1.414479 1.546917 1.739417 5.861982 5.894814 5.950100 8.849015 22.229680 22.515035 22.545627 22.594229 22.627226 22.641112 22.742690 31.333920 41.447457 41.550227 217.757142 137.016785 29.116515 29.116756 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-0.00003 -0.01500 0.00004 0.00003 -0.00003 0.00484 -0.03115 -0.00065 -0.01014 -0.03375 -0.04461 -0.06158 0.04204 0.09117 -0.00004 -0.08160 -0.02275 0.06583 -0.05895 -0.00018 0.11039 -0.02071 0.00015 0.01678 -0.00029 -0.01934 -0.02402 -0.06965 0.00011 0.07313 0.01623 0.01776 -0.04115 0.00008 -0.00001 0.03834 -0.05255 0.00324 -0.00005 -0.05470 0.09074 -0.00036 -0.06436 0.02510 -0.05405 -0.00683 0.04678 -0.00011 0.16528 -0.00012 -0.03078 -0.07449 0.00115 -0.07925 -0.14004 0.17302 0.19595 0.12541 0.05664 -0.19548 -0.13714 0.23428 0.00127 -0.52792 0.94233 -0.53167 0.01388 0.26998 -0.74210 0.09802 -0.08097 0.03563 -0.00281 0.00001 0.00198 -0.02805 0.03120 0.01422 0.00304 0.00606 0.00666 0.00740 0.00352 0.00315 0.00245 0.00179 -0.00039 0.00589 0.00006 -0.00004 0.00014 -0.00008 -0.00059 0.00065 -0.00100 0.00049 0.00055 0.00101 0.00327 0.00185 -0.00022 0.00000 -0.00212 0.00005 -0.00173 -0.00547 0.00689 -0.00033 -0.00213 0.02134 -0.00523 -0.00303 0.02873 0.00348 -0.00021 0.01414 0.00225 0.01182 -0.01276 0.00008 0.04014 -0.13275 -0.14117 -0.00016 0.04579 0.00000 -0.06005 -0.00001 0.00020 -0.01928 -0.00002 -0.04696 0.00001 0.00003 0.00011 -0.01607 -0.17470 -0.00392 -0.51346 -0.81247 -0.26223 -0.56484 0.51734 0.51412 0.00100 -1.14081 -0.49984 0.71930 -0.13575 -0.00161 1.69535 0.41889 0.00220 0.23816 -0.00301 -0.26457 0.33101 -0.01289 -0.00035 0.22079 0.02419 0.22323 0.15662 0.00008 0.00037 0.70314 -0.41035 -0.44862 0.00005 0.19052 0.53209 -0.00085 -0.45354 0.51800 -0.21755 0.37480 -0.06066 -0.00150 0.36360 -0.00105 0.05201 0.01247 0.00153 -0.23850 0.21622 0.18739 -1.27622 -0.54531 -0.54921 -0.04740 0.13417 -0.45052 -0.00260 1.60074 -1.54647 1.44113 0.17885 -0.76995 0.74077 -0.10012 0.20967 -0.13851 0.11995 -0.00010 0.01960 0.23533 -0.12253 -0.03760 -0.02237 -0.01147 -0.09932 -0.11701 -0.05108 -0.00369 0.00476 -0.00843 0.01132 -0.02533 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 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74385 1.22398 0.97516 1.00923 1.09947 0.91536 1.80434 1.78108 1.80159 0.22650 0.22903 0.22771 0.95119 0.64745 0.90507 0.91637 0.54654 0.95322 1.13276 0.85883 0.99075 0.93238 1.16911 1.07061 1.04659 0.34707 0.28701 0.37548 1.13279 0.85878 0.99455 0.93065 1.33606 0.91819 1.02615 0.41995 0.19879 0.36396 1.15967 0.83047 0.89457 0.64744 0.99380 0.94586 0.96542 0.18093 0.05397 0.31303 1.17443 0.81399 0.76132 0.35512 0.89154 0.91945 0.76052 -0.28360 -0.14604 0.19919 1.17446 0.81385 0.73688 0.77158 0.93809 0.77271 0.82737 0.18323 -0.01002 0.25210 1.17437 0.81395 0.76362 0.34408 0.78092 0.93408 0.85757 -0.08615 -0.29017 0.21696 1.17443 0.81403 0.75842 0.55605 0.94814 0.90899 0.74328 0.20864 0.07029 0.23442 1.17438 0.81404 0.75690 0.57360 0.95924 0.91240 0.74405 0.11393 0.10501 0.21626 1.17439 0.81414 0.75615 0.52212 0.91153 0.94840 0.75392 -0.04833 0.12636 0.23647 1.17418 0.81433 0.72270 0.72790 0.88600 0.91403 0.93678 0.18174 0.19908 0.23236 0.51441 0.23883 0.50445 0.19949 0.51340 0.24226 0.50468 0.24180 0.50468 0.24178 0.51148 0.26383 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N C C C C C C C H H H H H H 0.042874 -0.210599 -0.179865 0.014831 0.554084 -0.460246 0.490755 -0.416691 -0.369797 -0.195153 -0.789105 0.246756 0.296065 0.244346 0.253523 0.253535 0.224686 0.00000 -2.26897156e+00 7.50714762e-01 -1.99056261e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7671 1.9081 -0.0051 6.0746 -74.6198 -66.8169 -70.9786 0.8997 -0.0163 0.0026 -3.8147 3.9882 -0.1735 0.8997 -0.0163 0.0026 -48.5138 65.5697 0.0938 -8.3757 17.1035 -0.0211 11.5245 11.6412 0.0334 -0.0037 -1466.3918 -952.5489 -78.3904 -50.3718 -0.3716 -41.0295 -0.1746 -0.2159 -0.1957 -407.9221 -248.1102 -190.4263 -0.0484 -0.0932 -5.8263 0 -934.8344324 9.365E-9 3.798E-4 -2.8361501,2.9651339,-0.1289838,0.6689185,-0.0120973,0.0019445 C01 [X(C7H6Cl1N1O2)] -2.2689716 0.7507148 -0.0019906 @ 0.000193802 0.000072700 -0.000009317 -0.000578489 0.000155224 -0.000250519 -0.000843301 0.000661327 -0.000243403 0.001362329 -0.000655095 0.000698287 -0.000056848 -0.000241248 0.000030245 -0.000012909 -0.000491398 -0.000035379 0.000830594 -0.000691550 -0.000155997 -0.000694206 -0.000215365 -0.000006413 0.000106545 0.000373497 -0.000041012 0.000308308 0.000386589 0.000017168 0.000028638 0.000127157 -0.000009713 0.000127402 0.000217439 -0.000001747 -0.000334180 0.000302050 0.000002260 -0.000078528 0.000000859 0.000000537 -0.000194990 0.000120698 -0.000122906 -0.000195439 0.000120354 0.000127909 0.000031271 -0.000243237 -0.000000001 165.53339999999997 AuxInfo=1/0/N:11,10,8,9,5,7,6,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17ClO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s1s5;s4s6;s5;s7;s8s9;s5;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000077591 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H6ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 165.53339999999997 0 1 AuxInfo=1/0/N:11,10,8,9,5,7,6,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17ClO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s1s5;s4s6;s5;s7;s8s9;s5;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1121.inp" -scrdir="/scratch/" chk=000077591-Freq.chk nprocshared=8 mem=31GB #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 000077591 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 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 (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| 0.001260 0.000357 0.007775 0.002668 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.083622e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 666.8659286705 130 300 130 44 44 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.53339999999997 AuxInfo=1/0/N:11,10,8,9,5,7,6,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17ClO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s1s5;s4s6;s5;s7;s8s9;s5;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.579589 0.000000 2.855095 2.270218 0.000000 3.285652 1.294923 1.285817 0.000000 2.752371 4.847585 4.358522 3.870326 0.000000 1.813736 3.707722 2.938908 2.581035 1.423573 0.000000 2.858461 2.381672 2.408364 1.495515 2.467911 1.421220 0.000000 4.076499 4.971996 5.113628 4.302076 1.416387 2.436129 2.809671 0.000000 4.162247 2.693485 3.640224 2.461090 2.851740 2.459033 1.415971 2.434356 0.000000 4.641457 4.095912 4.839130 3.766864 2.469357 2.829547 2.440127 1.411344 1.402912 0.000000 3.029601 6.235263 5.374160 5.145956 1.514762 2.565085 3.866303 2.542463 4.366302 3.850988 0.000000 4.915257 6.036626 6.192932 5.397440 2.163056 3.424423 3.905254 1.095592 3.427338 2.176795 2.721650 0.000000 5.011276 2.266023 3.876698 2.593092 3.943601 3.432260 2.153122 3.441425 1.092549 2.191993 5.458323 4.353761 0.000000 5.735147 4.720066 5.783862 4.628168 3.456997 3.923560 3.432352 2.178710 2.167204 1.094022 4.720680 2.511087 2.534523 0.000000 2.923873 6.517546 5.439627 5.370434 2.175464 2.888229 4.229027 3.280611 4.884116 4.505407 1.104971 3.497168 5.952837 5.402360 0.000000 2.923241 6.516503 5.437975 5.370056 2.175477 2.887888 4.228779 3.280840 4.884042 4.505539 1.104958 3.497580 5.952756 5.402566 1.769452 0.000000 4.129303 7.010477 6.369258 6.013626 2.163405 3.470683 4.631314 2.622279 4.851349 4.032551 1.102312 2.334021 5.929359 4.706078 1.792126 1.792138 0.000000 C7H6ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165.53339999999997 AuxInfo=1/0/N:11,10,8,9,5,7,6,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17ClO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s1s5;s4s6;s5;s7;s8s9;s5;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 1.3036837 0.9118918 0.5383771 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= 3403 NPrTT= 17268 LenC2= 3190 LenP2D= 11152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.77D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -934.489827859773 -934.349605616194 0.140222243579 -934.653613300495 -0.304007684301 -933.776521566608 0.877091733887 -934.742479789035 -0.965958222428 -934.818737608241 -0.076257819206 -934.832123903974 -0.013386295733 -934.834216992231 -0.002093088257 -934.834294603211 -0.000077610980 -934.834303910880 -0.000009307669 -934.834385534039 -0.000081623159 -934.834382488283 0.000003045756 -934.834385720724 -0.000003232441 -934.834385701312 0.000000019412 -934.834385846283 -0.000000144972 -934.834385851116 -0.000000004832 -934.834385851294 -0.000000000178 -934.834385851320 -0.000000000025 -934.834385851321 -0.000000000001 -934.834385851 19 9.313815273631e+02 -3.535566051246e+03 1.002484209361e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452166. IVT= 71316 IEndB= 71316 NGot= 4160749568 MDV= 4124421383 LenX= 4124421383 LenY= 4124404042 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= 8515 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 4160749264 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37386122. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 7.01D-15 1.85D-09 XBig12= 4.05D+02 1.30D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.01D-15 1.85D-09 XBig12= 2.82D+02 3.98D+00. 51 vectors produced by pass 2 Test12= 7.01D-15 1.85D-09 XBig12= 2.13D+00 2.77D-01. 51 vectors produced by pass 3 Test12= 7.01D-15 1.85D-09 XBig12= 2.55D-03 6.87D-03. 43 vectors produced by pass 4 Test12= 7.01D-15 1.85D-09 XBig12= 8.63D-07 1.15D-04. 12 vectors produced by pass 5 Test12= 7.01D-15 1.85D-09 XBig12= 4.75D-11 7.88D-07. 2 vectors produced by pass 6 Test12= 7.01D-15 1.85D-09 XBig12= 4.43D-15 8.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 261 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.324 0.384 128.515 0.002 -0.006 42.540 261.477 15.817 326.562 0.009 -0.045 62.622 (Enter /mnt/data/applications/G09/g09/l716.exe) PT341.700S 2017-06-18T00:08:54.000+02:00 -100.72497 -18.80442 -18.80140 -14.21713 -10.00284 -9.99345 -9.96003 -9.94547 -9.94525 -9.94235 -9.91620 -9.20388 -7.03011 -7.01637 -7.01457 -1.11434 -0.95733 -0.84579 -0.78995 -0.75939 -0.71449 -0.65726 -0.64642 -0.56696 -0.54979 -0.49744 -0.47320 -0.47050 -0.46238 -0.43641 -0.41949 -0.40428 -0.40131 -0.37311 -0.35834 -0.35617 -0.34197 -0.31573 -0.29246 -0.27120 -0.26343 -0.25718 -0.24668 -0.23299 -0.14199 -0.07306 -0.05786 -0.04215 0.05965 0.06493 0.08770 0.09176 0.11652 0.11970 0.12870 0.15300 0.15701 0.16271 0.17928 0.20531 0.21972 0.22503 0.23545 0.24927 0.25858 0.25962 0.31016 0.31313 0.32303 0.33340 0.33879 0.34942 0.35668 0.36875 0.37250 0.38473 0.40086 0.40167 0.44334 0.48072 0.48541 0.50357 0.52823 0.53000 0.53746 0.57479 0.58266 0.60003 0.63552 0.66460 0.68093 0.69524 0.70063 0.72027 0.72982 0.75534 0.81810 0.86807 0.87331 0.89546 0.91937 0.96109 0.97340 1.03687 1.04851 1.06232 1.10542 1.15238 1.16890 1.24926 1.27905 1.35899 1.41446 1.54696 1.73944 5.86199 5.89487 5.95008 8.84902 22.22970 22.51505 22.54564 22.59424 22.62724 22.64113 22.74271 31.33392 41.44745 41.55022 217.75716 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N C C C C C C C H H H H H H 0.042939 -0.210581 -0.179909 0.014804 0.554315 -0.460470 0.490852 -0.416688 -0.369829 -0.195199 -0.789066 0.246726 0.296083 0.244347 0.253500 0.253512 0.224663 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O N C C C C C C C 0.042939 -0.210581 -0.179909 0.014804 0.554315 -0.460470 0.490852 -0.169961 -0.073746 0.049148 -0.057391 0.00000 -2.11768629e+00 1.10760862e+00 -1.49405021e-03 1.29324013e+02 3.83567549e-01 1.28515318e+02 1.78172407e-03 -6.34102789e-03 4.25399109e+01 -45.8359 -11.0096 -5.9964 -0.0028 -0.0020 0.0020 5.1275 79.4910 159.3620 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 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 -45.7842 79.4854 159.3609 200.3329 219.6468 245.0701 265.1020 327.4461 371.1480 452.2013 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