Gaussian 09 GINC-KIMIK2073 CBGUSER 000268955 EM64L-G09RevD.01 28-Feb-2018 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 209.58749999999992 0 1 AuxInfo=1/0/N:14,15,10,9,12,7,11,13,6,4,8,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:25ClO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3s4;;s4s6;s1s4;s5;s6s9;s3;s8s11;s2s6;s11;s13;s7;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2572.inp" -scrdir="/scratch/" chk=000268955.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000268955 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 4 4 5 6 6 6 7 8 9 9 10 11 11 12 13 14 14 14 15 15 15 8 13 5 11 5 7 8 9 7 10 13 16 12 10 17 18 12 14 19 15 20 21 22 23 24 25 1.7197 1.2141 1.3905 1.3363 1.4292 1.4225 1.4301 1.4316 1.3825 1.4273 1.4971 1.0986 1.3688 1.3713 1.0921 1.0913 1.4413 1.491 1.0885 1.5011 1.1042 1.1001 1.1 1.0977 1.0977 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 5 5 5 7 3 3 4 7 7 10 4 4 6 1 1 4 5 5 10 6 6 9 3 3 12 8 8 11 2 2 6 11 11 11 20 20 21 13 13 13 23 23 24 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 7 8 8 4 9 9 10 13 13 6 16 16 4 12 12 10 17 17 9 18 18 12 14 14 11 19 19 6 15 15 20 21 22 21 22 22 23 24 25 24 25 25 119.0794 119.0094 116.4743 124.5163 122.1784 118.3873 119.4343 120.0434 117.9193 122.0373 120.6104 119.9207 119.4689 119.0208 119.499 121.4802 120.0586 117.9887 121.9527 120.8438 119.3135 119.8427 122.3965 118.2235 119.38 118.3911 122.1041 119.5048 120.6927 121.0914 118.2158 111.9707 111.3864 111.398 107.0539 107.0616 107.7175 112.0294 112.0402 110.5541 108.0093 106.969 106.9718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 11 11 5 5 7 7 8 8 5 5 8 8 5 5 7 7 3 3 4 4 10 10 13 13 7 7 13 13 7 7 10 10 1 1 4 4 5 5 17 17 3 3 14 14 3 3 3 12 12 12 2 2 2 6 6 6 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 5 5 11 11 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 13 13 13 13 12 12 12 12 10 10 10 10 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 4 9 12 14 3 9 3 9 6 16 6 16 1 12 1 12 10 17 10 17 4 16 4 16 9 18 9 18 2 15 2 15 11 19 11 19 6 18 6 18 8 19 8 19 20 21 22 20 21 22 23 24 25 23 24 25 0.002 -179.9972 0.0 -179.9941 179.9971 -0.0038 -0.0027 179.9964 0.001 -179.9963 -179.9992 0.0035 -179.9975 0.0015 0.0027 -179.9983 -179.9975 0.0013 0.0033 -179.9979 0.0023 179.9995 -179.9976 -0.0004 -0.0028 179.9967 179.9972 -0.0034 0.0148 -179.9633 -179.9852 0.0368 179.9994 -0.0005 0.0003 -179.9995 -0.0001 -179.9996 -179.9989 0.0017 -0.0012 179.9987 179.9929 -0.0072 -0.1291 119.7134 -119.9894 179.8766 -60.2809 60.0163 -119.1556 119.2686 0.0512 60.8224 -60.7534 -179.9708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 150 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5914 LenP2D= 19847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.35D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00752 0.00773 0.00805 0.00884 0.01424 0.01621 0.01682 0.01713 0.01747 0.01886 0.01925 0.01988 0.02019 0.02069 0.02122 0.02137 0.02205 0.02255 0.07184 0.07313 0.07413 0.07420 0.14707 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16052 0.16073 0.20406 0.22514 0.23630 0.23958 0.24696 0.25000 0.25000 0.25000 0.25000 0.25072 0.25458 0.28630 0.32365 0.33229 0.33293 0.33452 0.33577 0.33676 0.33809 0.33890 0.33937 0.34392 0.34572 0.34692 0.35098 0.36376 0.38960 0.39358 0.40387 0.41006 0.42291 0.45721 0.47334 0.49756 0.52013 0.56329 0.93010 RFO step: Lambda=-6.15725846D-05 EMin= 7.51540919D-03 1 2 3 0.00221675 0.00001209 0.00000000 0.00000790 0.00000616 0.00000616 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.42286 2.38768 2.62570 2.54865 2.74552 2.69065 2.71756 2.70490 2.65500 2.71489 2.85614 2.06984 2.62412 2.63548 2.06693 2.06876 2.72808 2.85767 2.06739 2.88302 2.07973 2.09126 2.09122 2.09115 2.09113 2.08066 2.06283 2.08451 2.02162 2.17706 2.15528 2.05693 2.07098 2.08585 2.06236 2.13497 2.11054 2.10491 2.06773 2.09371 2.08350 2.10597 2.10936 2.04312 2.13070 2.10514 2.09227 2.08578 2.13869 2.06062 2.08388 2.08198 2.11379 2.08742 2.10334 2.11164 2.06821 1.91396 1.94021 1.94035 1.89941 1.89962 1.86908 1.93907 1.93922 1.90350 1.87493 1.90320 1.90323 -0.00002 3.14159 0.00005 -3.14142 -3.14159 -0.00002 -0.00001 3.14157 0.00000 -3.14158 -3.14158 0.00003 -3.14156 0.00001 0.00002 3.14159 3.14158 -0.00001 0.00000 -3.14158 0.00002 -3.14158 3.14159 -0.00002 -0.00003 3.14154 3.14159 -0.00002 -0.00017 -3.14147 3.14140 0.00010 3.14159 -0.00002 0.00002 -3.14159 0.00002 -3.14156 -3.14158 0.00003 -0.00005 3.14156 3.14142 -0.00015 -0.00207 2.09910 -2.10358 3.13963 -1.04238 1.03813 -2.09777 2.09902 0.00056 1.04352 -1.04286 -3.14133 0.00239 0.00164 -0.00044 0.00053 0.00064 -0.00063 -0.00123 -0.00026 -0.00016 -0.00057 -0.00159 -0.00011 -0.00108 -0.00055 0.00005 -0.00016 -0.00045 0.00020 -0.00041 -0.00065 -0.00012 -0.00031 -0.00031 -0.00030 -0.00029 -0.00045 0.00036 0.00011 -0.00093 0.00082 -0.00024 0.00056 -0.00032 -0.00001 0.00027 -0.00026 -0.00007 0.00020 -0.00013 -0.00063 -0.00115 0.00178 0.00001 0.00017 -0.00018 0.00028 0.00000 -0.00028 -0.00020 -0.00046 0.00066 -0.00077 0.00033 0.00045 0.00016 -0.00101 0.00085 0.00010 -0.00015 -0.00015 0.00005 0.00004 0.00012 -0.00007 -0.00007 -0.00005 0.00006 0.00007 0.00007 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 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.01162 0.00480 -0.00071 0.00161 0.00226 -0.00253 -0.00247 -0.00068 0.00156 -0.00077 -0.00345 0.00020 -0.00046 0.00081 0.00012 0.00023 -0.00155 0.00148 0.00053 0.00032 -0.00030 0.00011 0.00011 0.00042 0.00042 -0.00043 -0.00124 0.00126 -0.00204 0.00078 0.00101 0.00059 -0.00160 0.00082 -0.00070 -0.00013 -0.00074 0.00127 -0.00053 -0.00080 -0.00186 0.00266 0.00132 -0.00073 -0.00059 -0.00106 0.00187 -0.00081 0.00087 -0.00128 0.00042 -0.00126 -0.00047 0.00173 -0.00187 -0.00116 0.00303 -0.00331 -0.00151 -0.00151 0.00357 0.00358 -0.00047 -0.00304 -0.00306 -0.00186 -0.00033 0.00435 0.00435 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00007 -0.00015 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00135 -0.00126 0.00004 0.00134 -0.00127 -0.00231 0.00225 -0.00002 -0.00239 0.00216 -0.00011 0.00288 -0.00022 -0.00050 0.00033 0.00113 0.00034 -0.00152 -0.00021 -0.00093 -0.00084 -0.00271 -0.00071 -0.00165 -0.00123 0.00017 -0.00066 -0.00006 0.00035 -0.00171 -0.00185 -0.00036 -0.00098 -0.00098 -0.00110 -0.00109 -0.00140 0.00323 -0.00002 -0.00344 0.00346 -0.00134 0.00182 -0.00048 -0.00120 0.00219 -0.00099 0.00039 0.00070 -0.00109 -0.00201 -0.00418 0.00619 -0.00075 0.00157 -0.00082 0.00207 -0.00082 -0.00124 -0.00145 -0.00142 0.00287 -0.00319 0.00180 0.00139 0.00229 -0.00416 0.00187 0.00273 -0.00013 -0.00013 -0.00163 -0.00164 0.00066 0.00147 0.00148 0.00069 0.00011 -0.00194 -0.00195 0.00002 0.00002 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00004 -0.00001 -0.00002 0.00001 0.00006 0.00004 0.00004 0.00003 0.00077 -0.00072 0.00079 -0.00070 0.00000 0.00001 -0.00001 0.00000 -0.00005 -0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00003 0.00002 0.00015 -0.00017 0.00049 0.00014 -0.00017 0.00048 0.00022 -0.00187 -0.00082 0.00172 -0.00036 0.00068 0.01451 0.00458 -0.00122 0.00193 0.00338 -0.00219 -0.00399 -0.00089 0.00062 -0.00161 -0.00616 -0.00051 -0.00211 -0.00043 0.00029 -0.00043 -0.00161 0.00183 -0.00117 -0.00153 -0.00066 -0.00087 -0.00087 -0.00068 -0.00067 -0.00183 0.00199 0.00124 -0.00548 0.00424 -0.00033 0.00241 -0.00208 -0.00038 0.00150 -0.00111 -0.00035 0.00198 -0.00162 -0.00281 -0.00605 0.00885 0.00057 0.00084 -0.00141 0.00100 0.00105 -0.00205 -0.00058 -0.00271 0.00329 -0.00444 0.00132 0.00312 0.00042 -0.00532 0.00490 -0.00059 -0.00165 -0.00165 0.00194 0.00193 0.00018 -0.00159 -0.00161 -0.00118 -0.00026 0.00240 0.00240 0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00004 0.00000 -0.00002 0.00001 0.00006 0.00005 0.00004 0.00003 0.00062 -0.00079 0.00064 -0.00077 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00003 0.00002 0.00020 0.00118 -0.00077 0.00018 0.00117 -0.00078 -0.00207 0.00037 -0.00084 -0.00066 0.00178 0.00057 3.43737 2.39226 2.62449 2.55058 2.74890 2.68846 2.71356 2.70401 2.65562 2.71328 2.84998 2.06933 2.62201 2.63505 2.06722 2.06834 2.72647 2.85950 2.06622 2.88149 2.07906 2.09039 2.09035 2.09047 2.09046 2.07883 2.06482 2.08575 2.01614 2.18130 2.15495 2.05934 2.06890 2.08547 2.06386 2.13386 2.11019 2.10689 2.06611 2.09091 2.07746 2.11482 2.10993 2.04396 2.12929 2.10614 2.09332 2.08373 2.13811 2.05791 2.08717 2.07754 2.11511 2.09054 2.10376 2.10632 2.07310 1.91337 1.93856 1.93870 1.90136 1.90155 1.86925 1.93749 1.93762 1.90233 1.87466 1.90560 1.90563 -0.00001 -3.14159 0.00003 -3.14146 -3.14159 -0.00001 -0.00001 3.14157 0.00001 3.14158 -3.14157 0.00000 -3.14157 0.00001 0.00001 3.14159 -3.14158 0.00000 0.00002 -3.14159 -0.00002 -3.14159 3.14156 0.00000 0.00003 3.14159 -3.14156 0.00001 0.00046 3.14093 -3.14115 -0.00067 3.14159 -0.00001 0.00002 -3.14159 -0.00003 -3.14159 3.14158 0.00001 -0.00004 3.14156 3.14145 -0.00013 -0.00187 2.10028 -2.10435 3.13982 -1.04122 1.03734 -2.09984 2.09940 -0.00029 1.04287 -1.04108 -3.14076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002390 0.000473 0.009221 0.002214 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.313292e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 4 4 5 6 6 6 7 8 9 9 10 11 11 12 13 14 14 14 15 15 15 8 13 5 11 5 7 8 9 7 10 13 16 12 10 17 18 12 14 19 15 20 21 22 23 24 25 1.8113 1.2635 1.3895 1.3487 1.4529 1.4238 1.4381 1.4314 1.405 1.4367 1.5114 1.0953 1.3886 1.3946 1.0938 1.0947 1.4436 1.5122 1.094 1.5256 1.1005 1.1066 1.1066 1.1066 1.1066 1.101 -DE/DX = 0.0024|-DE/DX = 0.0016|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = -0.0012|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0016|-DE/DX = -0.0001|-DE/DX = -0.0011|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0005 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 5 5 5 7 3 3 4 7 7 10 4 4 6 1 1 4 5 5 10 6 6 9 3 3 12 8 8 11 2 2 6 11 11 11 20 20 21 13 13 13 23 23 24 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 7 8 8 4 9 9 10 13 13 6 16 16 4 12 12 10 17 17 9 18 18 12 14 14 11 19 19 6 15 15 20 21 22 21 22 22 23 24 25 24 25 25 118.1915 119.4334 115.8301 124.7365 123.4886 117.8532 118.6582 119.5104 118.1646 122.325 120.9252 120.6026 118.4722 119.961 119.3758 120.6632 120.8575 117.0624 122.0801 120.6154 119.878 119.5065 122.5379 118.0646 119.3975 119.2887 121.1111 119.6002 120.5124 120.9882 118.4994 109.6618 111.166 111.1738 108.8283 108.84 107.0901 111.1008 111.1094 109.0628 107.4254 109.0453 109.0472 -DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0012|-DE/DX = 0.0018|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0007|-DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.001|-DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 11 11 5 5 7 7 8 8 5 5 8 8 5 5 7 7 3 3 4 4 10 10 13 13 7 7 13 13 7 7 10 10 1 1 4 4 5 5 17 17 3 3 14 14 3 3 3 12 12 12 2 2 2 6 6 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 5 5 11 11 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 13 13 13 13 12 12 12 12 10 10 10 10 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 4 9 12 14 3 9 3 9 6 16 6 16 1 12 1 12 10 17 10 17 4 16 4 16 9 18 9 18 2 15 2 15 11 19 11 19 6 18 6 18 8 19 8 19 20 21 22 20 21 22 23 24 25 23 24 -0.0012 -180.0003 0.003 -179.9903 -179.9999 -0.0009 -0.0005 179.9985 0.0001 180.0008 -179.9992 0.0015 -179.9983 0.0006 0.001 179.9999 -180.0007 -0.0005 0.0003 -179.9995 0.0013 -179.9994 179.9998 -0.0009 -0.002 179.9973 -180.0004 -0.0012 -0.0095 180.0073 -180.0111 0.0058 180.0 -0.0009 0.001 -179.9999 0.0012 -179.9981 180.0009 0.0017 -0.003 179.9979 179.9902 -0.0089 -0.1187 120.2693 -120.5262 179.8878 -59.7242 59.4803 -120.1936 120.2653 0.032 59.7895 -59.7517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.58749999999992 AuxInfo=1/0/N:14,15,10,9,12,7,11,13,6,4,8,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:25ClO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3s4;;s4s6;s1s4;s5;s6s9;s3;s8s11;s2s6;s11;s13;s7;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.058663 0.000000 4.528842 6.402376 0.000000 2.718247 4.192121 2.468330 0.000000 4.020536 5.030742 1.390456 1.429208 0.000000 4.469993 2.360229 4.210090 2.436669 2.820173 0.000000 3.088285 2.769768 3.746701 1.422492 2.457229 1.382451 0.000000 1.719744 5.150219 2.809130 1.430081 2.431066 3.772632 2.524683 0.000000 5.188684 4.792873 2.423987 2.470464 1.431626 2.434058 2.822588 3.749648 0.000000 5.357743 3.652386 3.678912 2.821413 2.428274 1.427345 2.433991 4.249023 1.371259 0.000000 4.007418 6.987904 1.336293 2.801370 2.350565 5.020126 4.221535 2.413961 3.646007 4.777644 0.000000 2.673872 6.472713 2.434492 2.442002 2.784288 4.877687 3.765787 1.368848 4.215852 5.051780 1.441281 0.000000 5.306979 1.214087 5.707034 3.790917 4.316910 1.497059 2.467885 4.992432 3.812831 2.558425 6.482339 6.211431 0.000000 5.203327 8.477482 2.427640 4.292419 3.711997 6.469574 5.712275 3.773656 4.849796 6.094119 1.491048 2.531626 7.945918 0.000000 6.779004 2.368443 6.563871 5.009305 5.216033 2.572819 3.823477 6.319122 4.337194 2.966074 7.519679 7.450498 1.501089 8.926729 0.000000 2.678766 2.435973 4.648846 2.188500 3.456006 2.147680 1.098635 2.790012 3.921110 3.429544 4.901485 4.150604 2.649337 6.376735 4.141887 0.000000 6.145887 5.770934 2.618040 3.447322 2.170187 3.437937 3.914418 4.600239 1.092100 2.158263 3.950989 4.819330 4.713846 4.898343 4.992246 5.013013 0.000000 6.416374 3.980035 4.557631 3.912594 3.420726 2.180239 3.414309 5.340289 2.135553 1.091291 5.742795 6.115682 2.774005 6.984660 2.582828 4.318323 2.492347 0.000000 2.852669 7.288018 3.400361 3.441690 3.871794 5.869961 4.673915 2.154628 5.303073 6.125646 2.192605 1.088528 7.141092 2.731648 8.436959 4.887058 5.878560 7.195499 0.000000 6.125366 8.909854 2.540737 4.815637 3.930262 6.750417 6.193826 4.574947 4.809932 6.145015 2.162009 3.466468 8.247153 1.104154 9.076521 6.983514 4.610233 6.916391 3.809584 0.000000 5.393471 8.956483 3.162665 4.803987 4.361678 7.035628 6.206691 4.130430 5.530458 6.735273 2.151658 2.847335 8.486340 1.100068 9.511700 6.791323 5.610492 7.641828 2.786133 1.772498 0.000000 5.391636 8.957067 3.164363 4.804268 4.363043 7.036725 6.207075 4.129450 5.532508 6.737080 2.151784 2.845692 8.487356 1.100044 9.513056 6.791176 5.613116 7.643957 2.782981 1.772566 1.776735 0.000000 7.175513 3.098016 6.544538 5.229058 5.257517 2.886950 4.180689 6.577673 4.252567 2.949800 7.573631 7.626987 2.166643 8.929555 1.097714 4.626674 4.776471 2.384385 8.640394 9.000436 9.617644 9.453622 0.000000 7.176176 3.098708 6.543819 5.228974 5.256880 2.886616 4.180853 6.577845 4.251412 2.948531 7.573212 7.626966 2.166761 8.929005 1.097695 4.627281 4.774991 2.382318 8.640514 9.000074 9.451449 9.618397 1.776228 0.000000 7.400080 2.515053 7.609959 5.905994 6.244427 3.502425 4.617551 7.142089 5.427305 4.056485 8.513002 8.341530 2.151754 9.943798 1.102252 4.721482 6.094284 3.669717 9.287601 10.135571 10.508054 10.509392 1.768106 1.768123 0.000000 0.9243230 0.3532724 0.2564127 -9.96410 -9.95891 -9.94148 -9.93004 -9.92660 -9.92547 -9.92437 -9.91988 -9.89944 -9.89893 -9.20607 -7.03130 -7.01817 -7.01718 -0.98299 -0.88885 -0.84019 -0.79880 -0.73143 -0.72643 -0.69664 -0.68651 -0.65667 -0.59751 -0.58151 -0.54894 -0.51778 -0.49656 -0.47098 -0.45536 -0.43540 -0.41423 -0.41367 -0.40636 -0.40288 -0.39338 -0.38367 -0.37643 -0.37163 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74382 1.22403 0.97464 1.00921 1.09173 0.92098 1.80308 1.78387 1.80191 0.22669 0.22821 0.22739 0.93414 0.69035 0.91260 0.92642 0.53510 0.94535 1.13245 0.85922 0.97401 0.84532 1.34183 1.10953 0.95110 0.42404 0.20657 0.34109 1.15974 0.83028 0.88686 0.75096 0.93258 1.15809 0.84253 -0.10200 0.28007 0.28337 1.17427 0.81374 0.75231 0.39173 0.92741 0.91084 0.80115 -0.20666 -0.23241 0.21417 1.17438 0.81377 0.76657 0.40948 0.88437 0.92497 0.77265 0.08176 0.07056 0.21320 1.17433 0.81383 0.75395 0.46198 0.91569 0.92407 0.78321 -0.05673 -0.30633 0.22998 1.17434 0.81385 0.75010 0.60523 0.91795 0.97646 0.72909 0.10169 0.20357 0.20637 1.17438 0.81377 0.75209 0.65240 0.97642 0.80707 0.81306 0.03797 -0.05902 0.25282 1.17436 0.81396 0.75414 0.54567 0.92817 0.94630 0.75122 0.02092 0.18495 0.22255 1.17436 0.81394 0.75280 0.56864 0.95162 0.92865 0.74746 0.07764 0.06726 0.24266 1.17445 0.81402 0.77489 0.35183 0.91832 0.89589 0.73663 -0.10918 0.08423 0.20991 1.17431 0.81398 0.74913 0.52053 0.93040 0.92570 0.78772 0.07574 0.10078 0.22600 1.17456 0.81380 0.79498 0.29928 0.93828 0.88456 0.67466 0.07224 0.06315 0.16176 1.17416 0.81429 0.72575 0.72005 0.88105 0.94469 0.92633 0.15030 0.25827 0.20345 1.17416 0.81423 0.72666 0.71485 0.91185 0.92218 0.92416 0.21999 0.20571 0.20266 0.50415 0.20199 0.51231 0.21903 0.51847 0.22894 0.51231 0.22457 0.50531 0.23593 0.50842 0.25715 0.50845 0.25721 0.50761 0.24994 0.50764 0.24999 0.50557 0.23142 1.6344 2.1724 -0.0010 2.7185 -82.8029 -96.9605 -95.1496 -14.9831 0.0087 0.0014 8.8348 -5.3228 -3.5119 -14.9831 0.0087 0.0014 32.1512 64.9228 -0.0470 -7.4179 55.5417 -0.0295 -9.8507 16.1524 -0.0232 -0.0029 -3563.0269 -1402.7077 -112.4552 -104.8039 0.0204 38.2818 0.0352 -0.0550 0.0411 -929.6903 -653.8227 -266.4216 0.0536 -0.0493 26.0294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.58749999999992 AuxInfo=1/0/N:14,15,10,9,12,7,11,13,6,4,8,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:25ClO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3s4;;s4s6;s1s4;s5;s6s9;s3;s8s11;s2s6;s11;s13;s7;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.140606 0.000000 4.660297 6.485714 0.000000 2.819671 4.243886 2.503826 0.000000 4.139018 5.113229 1.389463 1.452864 0.000000 4.582359 2.412461 4.248759 2.461166 2.860453 0.000000 3.179112 2.820067 3.778406 1.423831 2.484192 1.404964 0.000000 1.811299 5.202626 2.849330 1.438068 2.449388 3.806669 2.535499 0.000000 5.300456 4.871587 2.416160 2.480786 1.431370 2.459628 2.839056 3.762285 0.000000 5.478486 3.719509 3.701468 2.844514 2.457965 1.436658 2.454876 4.279776 1.394636 0.000000 4.117267 7.066495 1.348685 2.828351 2.349498 5.061649 4.249235 2.444129 3.645302 4.806222 0.000000 2.770683 6.541107 2.448973 2.456247 2.781577 4.915549 3.786582 1.388623 4.212912 5.077221 1.443637 0.000000 5.414070 1.263507 5.760097 3.826910 4.371493 1.511405 2.502569 5.037921 3.856178 2.582729 6.538633 6.264900 0.000000 5.317701 8.577532 2.454542 4.340548 3.732062 6.532074 5.761214 3.821458 4.869340 6.142775 1.512214 2.552270 8.023163 0.000000 6.914235 2.430828 6.634479 5.070948 5.292383 2.610047 3.882999 6.389817 4.404802 3.010238 7.596439 7.525553 1.525627 9.023507 0.000000 2.762061 2.456519 4.687949 2.194280 3.484364 2.154273 1.095312 2.811030 3.934100 3.440937 4.940475 4.188318 2.666271 6.436906 4.183290 0.000000 6.255120 5.855679 2.590690 3.457194 2.160956 3.465278 3.932388 4.609116 1.093774 2.182124 3.935584 4.805309 4.761015 4.899354 5.064338 5.027580 0.000000 6.542644 4.063283 4.570983 3.939251 3.446314 2.197594 3.444987 5.374307 2.155785 1.094743 5.765799 6.140092 2.809396 7.024903 2.635084 4.340317 2.514865 0.000000 2.913952 7.353594 3.420769 3.456352 3.874668 5.910717 4.695375 2.166808 5.305777 6.155736 2.200271 1.094016 7.196949 2.750806 8.515359 4.926199 5.870169 7.225176 0.000000 6.220306 8.972030 2.521714 4.827088 3.909629 6.769966 6.203907 4.592322 4.788983 6.150691 2.148936 3.460784 8.281115 1.100545 9.128422 7.004143 4.572546 6.911861 3.815264 0.000000 5.491129 9.053569 3.194243 4.849298 4.384054 7.099041 6.253753 4.172090 5.554502 6.787304 2.172548 2.864397 8.564207 1.106650 9.610759 6.849436 5.618870 7.687144 2.798530 1.794993 0.000000 5.489363 9.053985 3.195797 4.849543 4.385315 7.100058 6.254096 4.171157 5.556415 6.788991 2.172628 2.862843 8.565136 1.106628 9.612127 6.849284 5.621326 7.689138 2.795561 1.795106 1.780193 0.000000 7.301447 3.161036 6.591088 5.272668 5.311612 2.906383 4.223749 6.630917 4.299171 2.972406 7.627718 7.680849 2.183495 9.002768 1.106590 4.655873 4.828769 2.414816 8.698530 9.028690 9.694007 9.530354 0.000000 7.301645 3.161505 6.590765 5.272581 5.311322 2.906241 4.223769 6.630920 4.298707 2.971925 7.627494 7.680774 2.183593 9.002462 1.106577 4.656061 4.828189 2.414095 8.698506 9.028698 9.528295 9.695041 1.783945 0.000000 7.499540 2.536118 7.669501 5.946865 6.307566 3.522083 4.654434 7.189875 5.487737 4.094062 8.574906 8.397956 2.153385 10.027177 1.101039 4.737848 6.165232 3.726140 9.345795 10.177149 10.592358 10.593634 1.797774 1.797786 0.000000 0.8798602 0.3465352 0.2494022 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 33240 LenC2= 5896 LenP2D= 19727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.75D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1052.16422746347 -1052.17978962612 -0.015562162652 -1052.36403419439 -0.184244568263 -1052.36452670612 -0.000492511734 -1052.44795233558 -0.083425629459 -1052.44943692475 -0.001484589171 -1052.44967475822 -0.000237833473 -1052.44971977315 -0.000045014928 -1052.44972757763 -0.000007804478 -1052.44968233777 0.000045239860 -1052.44968224814 0.000000089627 -1052.44968238771 -0.000000139565 -1052.44968258685 -0.000000199141 -1052.44968260316 -0.000000016315 -1052.44968260349 -0.000000000322 -1052.44968260360 -0.000000000110 -1052.44968260357 0.000000000024 -1052.44968260 17 1.049001816936e+03 -4.483204236666e+03 1.376213571582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.43026772e-01 8.54674037e-01 -3.84021409e-04 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 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.008742270 -0.046102386 -0.000000450 -0.018335659 -0.074227915 0.000035668 -0.008066359 0.012208706 -0.000006275 -0.007610273 -0.003757070 -0.000001094 0.009918018 0.010720109 0.000002333 -0.006925855 0.007161812 0.000009858 0.012257205 -0.014615944 0.000004583 -0.004020313 0.024588797 0.000001628 0.017692495 0.004416573 0.000001417 -0.016200359 0.000800850 -0.000003314 -0.002249264 -0.006254008 -0.000009858 0.013249008 0.011150911 0.000000766 0.015444081 0.057564583 -0.000050035 0.011689145 0.010195819 -0.000010652 -0.016765317 0.006703223 0.000007720 -0.001229724 0.002939011 -0.000001016 0.001768902 0.000525840 0.000000302 -0.001109942 0.001850675 -0.000000330 0.001739687 -0.002782629 -0.000000066 -0.004269182 -0.001748997 0.000004914 0.002443009 -0.003303736 0.002498062 0.002443313 -0.003320159 -0.002481353 0.002572985 0.004213132 -0.003564262 0.002568598 0.004224116 0.003558890 0.001738071 -0.003151313 0.000002565 0.074227915 0.014082293 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1052.46038235124 -1052.46062322063 -0.000240869389 -1052.46048570470 0.000137515934 -1052.46071792202 -0.000232217320 -1052.46072940383 -0.000011481809 -1052.46065341393 0.000075989893 -1052.46065248545 0.000000928480 -1052.46065373430 -0.000001248842 -1052.46065370886 0.000000025436 -1052.46065376486 -0.000000056003 -1052.46065376811 -0.000000003248 -1052.46065376821 -0.000000000101 -1052.46065376829 -0.000000000076 -1052.46065376827 0.000000000014 -1052.46065377 14 1.048248569625e+03 -4.454266872081e+03 1.362197114440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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 -100.722782 -18.759706 -14.011220 -9.998332 -9.993745 -9.970264 -9.964744 -9.948983 -9.936787 -9.935104 -9.932183 -9.929481 -9.924919 -9.906100 -9.904184 -9.201854 -7.027591 -7.014043 -7.013320 -0.955428 -0.887445 -0.818317 -0.793898 -0.732112 -0.725135 -0.694749 -0.684318 -0.655463 -0.597805 -0.582225 -0.549816 -0.518144 -0.496181 -0.468549 -0.453184 -0.431607 -0.411551 -0.408192 -0.404049 -0.402230 -0.390009 -0.384761 -0.373236 -0.367682 -0.357765 -0.350454 -0.337111 -0.336663 -0.326609 -0.324853 -0.302606 -0.285896 -0.268597 -0.246932 -0.225334 -0.221811 -0.208594 -0.113245 -0.090061 -0.047050 -0.028753 -0.027475 0.034315 0.075796 0.090941 0.100574 0.111619 0.113768 0.129564 0.131455 0.138354 0.142488 0.150245 0.160817 0.165503 0.170653 0.178038 0.193778 0.197863 0.216844 0.221497 0.234533 0.236954 0.238167 0.244366 0.259221 0.260941 0.278885 0.289181 0.293358 0.300496 0.302593 0.310848 0.320956 0.328233 0.337266 0.341836 0.345276 0.356674 0.361779 0.373255 0.382057 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2.927270 2.522746 2.525376 3.003447 2.750611 3.087376 2.958650 2.778738 3.327089 2.727334 2.591580 3.048882 2.802163 2.856574 3.268146 3.740450 5.117020 16.517269 16.578412 16.511843 34.894741 57.411369 57.413661 57.414164 57.405316 57.403804 57.408055 57.393236 57.387235 57.391766 57.396416 57.396890 57.381591 80.068693 105.844870 561.996301 1.048248569625D+03 PT523.799S 2018-02-28T22:49:26.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O N C C C C C C C C C C C C H H H H H H H H H H 0.020487 -0.185138 -0.022488 0.453457 -0.111713 0.306019 -0.478656 -0.220960 -0.342250 -0.325023 0.149011 -0.304281 0.122742 -0.798347 -0.816440 0.293862 0.268656 0.252591 0.263121 0.258760 0.234429 0.234341 0.242442 0.242370 0.263008 0.00000 -9.97026 -9.96474 -9.94898 -9.93679 -9.93510 -9.93218 -9.92948 -9.92492 -9.90610 -9.90418 -9.20185 -7.02759 -7.01404 -7.01332 -0.95543 -0.88744 -0.81832 -0.79390 -0.73211 -0.72514 -0.69475 -0.68432 -0.65546 -0.59780 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0.28981 0.25979 0.09907 -0.19565 0.12581 0.25410 -0.07526 -0.01371 0.37343 -0.09110 0.00077 0.24007 -0.11357 -0.00035 -0.29818 0.06969 -0.10070 -0.27653 0.58121 0.01356 1.34277 0.60331 0.45342 0.49127 -0.06658 -0.05288 0.01403 -0.18012 0.00023 -0.00079 -0.64702 2.45761 -0.43110 0.32696 -0.17495 -0.29702 -0.04231 0.12774 -0.77500 -1.31606 0.14362 0.31597 0.03396 -0.11446 0.00001 -0.01983 -0.01833 0.01574 -0.03500 0.02885 0.00001 -0.00355 0.05776 -0.08240 -0.07273 0.03968 0.01038 -0.03189 -0.06745 -0.02572 0.00062 -0.01068 0.00320 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74384 1.22400 0.97496 1.00951 1.09305 0.92500 1.80290 1.78237 1.80210 0.22701 0.22883 0.22766 0.92818 0.66464 0.91173 0.94478 0.56971 0.96207 1.13255 0.85914 0.97751 0.86761 1.33623 1.07833 0.94771 0.43746 0.22623 0.35368 1.15978 0.83025 0.88917 0.76111 0.92896 1.15033 0.84119 -0.09259 0.27563 0.28507 1.17431 0.81377 0.75218 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0.23015 0.50638 0.23651 0.50576 0.26054 0.50579 0.26060 0.50417 0.25673 0.50418 0.25674 0.50530 0.23203 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O N C C C C C C C C C C C C H H H H H H H H H H -0.022338 -0.216447 -0.028891 0.473812 -0.109756 0.305331 -0.479200 -0.198410 -0.332266 -0.333393 0.147562 -0.291142 0.114915 -0.782301 -0.789032 0.299585 0.267831 0.248539 0.260328 0.257108 0.233699 0.233616 0.239103 0.239078 0.262669 0.00000 7.13629444e-01 1.03101035e+00 1.10812040e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8139 2.6206 0.0003 3.1871 -82.7178 -97.8770 -95.7650 -15.2146 0.0052 -0.0007 9.4021 -5.7571 -3.6450 -15.2146 0.0052 -0.0007 36.9203 72.3382 -0.0379 -7.6857 59.4193 -0.0045 -9.5867 17.8833 -0.0198 0.0067 -3631.6419 -1474.8493 -113.8372 -115.8654 -0.0797 40.2270 0.0652 -0.1205 0.0932 -959.0439 -669.5459 -279.2683 0.0416 -0.0716 26.6232 0 -1052.4606538 4.782E-9 0.001064 6.9902439,-4.2802629,-2.7099811,-11.3116631,0.0038698,-0.00049 C01 [X(C12H10Cl1N1O1)] 0.7136294 1.0310104 0.0001108 @ -0.000314801 -0.002373282 0.000000236 -0.000859457 -0.001475272 0.000011126 -0.000689029 -0.000218498 0.000000095 -0.001216827 -0.002787049 -0.000000285 0.000836678 0.001440191 -0.000000466 -0.001231905 -0.000531587 0.000006077 0.000664232 0.000369243 0.000002089 0.000945525 0.006131832 -0.000001000 -0.000418268 -0.000482635 -0.000001387 0.000205879 -0.000520651 0.000001511 0.000161228 -0.001272681 0.000000357 0.000016614 -0.001607084 0.000001946 0.002256194 0.003270999 -0.000027813 0.000505902 0.000543070 0.000000971 -0.000506856 -0.000674713 0.000004730 -0.000117834 0.000149920 -0.000000444 -0.000145199 0.000101292 -0.000000536 0.000213658 -0.000020135 0.000001144 -0.000346342 0.000222596 0.000000084 0.000020106 -0.000123472 0.000000703 -0.000245177 0.000053965 -0.000208840 -0.000245738 0.000057367 0.000206373 0.000039191 -0.000198983 0.000226132 0.000039394 -0.000197954 -0.000222309 0.000432831 0.000143520 -0.000000494 209.58749999999992 AuxInfo=1/0/N:14,15,10,9,12,7,11,13,6,4,8,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:25ClO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3s4;;s4s6;s1s4;s5;s6s9;s3;s8s11;s2s6;s11;s13;s7;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000268955 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H10ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.58749999999992 0 1 AuxInfo=1/0/N:14,15,10,9,12,7,11,13,6,4,8,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:25ClO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3s4;;s4s6;s1s4;s5;s6s9;s3;s8s11;s2s6;s11;s13;s7;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30932.inp" -scrdir="/scratch/" chk=000268955-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000268955 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.006031 0.001059 0.010982 0.003922 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.560345e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 991.3605330174 178 412 178 57 57 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.58749999999992 AuxInfo=1/0/N:14,15,10,9,12,7,11,13,6,4,8,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:25ClO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3s4;;s4s6;s1s4;s5;s6s9;s3;s8s11;s2s6;s11;s13;s7;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.140606 0.000000 4.660296 6.485714 0.000000 2.819670 4.243886 2.503826 0.000000 4.139018 5.113229 1.389463 1.452864 0.000000 4.582359 2.412461 4.248759 2.461166 2.860453 0.000000 3.179112 2.820067 3.778407 1.423832 2.484192 1.404964 0.000000 1.811298 5.202625 2.849330 1.438068 2.449388 3.806669 2.535499 0.000000 5.300456 4.871587 2.416160 2.480787 1.431370 2.459629 2.839057 3.762286 0.000000 5.478486 3.719509 3.701468 2.844514 2.457964 1.436658 2.454875 4.279775 1.394636 0.000000 4.117266 7.066494 1.348685 2.828351 2.349497 5.061649 4.249235 2.444129 3.645301 4.806221 0.000000 2.770683 6.541107 2.448973 2.456246 2.781577 4.915549 3.786582 1.388623 4.212911 5.077221 1.443636 0.000000 5.414071 1.263507 5.760098 3.826910 4.371493 1.511405 2.502569 5.037921 3.856179 2.582729 6.538633 6.264901 0.000000 5.317701 8.577532 2.454542 4.340548 3.732062 6.532074 5.761214 3.821458 4.869339 6.142775 1.512214 2.552269 8.023164 0.000000 6.914235 2.430828 6.634479 5.070948 5.292383 2.610047 3.882999 6.389816 4.404803 3.010238 7.596439 7.525553 1.525627 9.023507 0.000000 2.762061 2.456518 4.687949 2.194280 3.484364 2.154273 1.095311 2.811029 3.934100 3.440936 4.940475 4.188318 2.666271 6.436906 4.183290 0.000000 6.255119 5.855678 2.590690 3.457193 2.160955 3.465278 3.932387 4.609116 1.093773 2.182123 3.935583 4.805309 4.761015 4.899354 5.064338 5.027579 0.000000 6.542644 4.063283 4.570984 3.939252 3.446315 2.197594 3.444987 5.374308 2.155785 1.094744 5.765799 6.140092 2.809396 7.024903 2.635083 4.340317 2.514865 0.000000 2.913952 7.353594 3.420770 3.456353 3.874668 5.910717 4.695375 2.166808 5.305777 6.155736 2.200272 1.094016 7.196950 2.750806 8.515360 4.926200 5.870170 7.225177 0.000000 6.220306 8.972030 2.521714 4.827088 3.909629 6.769966 6.203907 4.592323 4.788983 6.150691 2.148937 3.460784 8.281116 1.100545 9.128422 7.004143 4.572546 6.911862 3.815264 0.000000 5.491129 9.053568 3.194243 4.849297 4.384054 7.099041 6.253753 4.172091 5.554501 6.787303 2.172548 2.864397 8.564207 1.106650 9.610759 6.849436 5.618869 7.687144 2.798531 1.794993 0.000000 5.489363 9.053985 3.195797 4.849542 4.385315 7.100059 6.254097 4.171158 5.556415 6.788991 2.172629 2.862842 8.565137 1.106628 9.612127 6.849284 5.621327 7.689139 2.795561 1.795107 1.780194 0.000000 7.301447 3.161036 6.591088 5.272668 5.311611 2.906383 4.223749 6.630917 4.299172 2.972406 7.627718 7.680848 2.183495 9.002768 1.106590 4.655873 4.828769 2.414815 8.698531 9.028689 9.694007 9.530354 0.000000 7.301645 3.161505 6.590765 5.272581 5.311321 2.906241 4.223768 6.630919 4.298707 2.971925 7.627493 7.680774 2.183592 9.002462 1.106578 4.656061 4.828188 2.414095 8.698506 9.028698 9.528295 9.695041 1.783945 0.000000 7.499540 2.536118 7.669501 5.946865 6.307566 3.522082 4.654434 7.189875 5.487737 4.094061 8.574905 8.397956 2.153384 10.027177 1.101039 4.737848 6.165231 3.726139 9.345795 10.177149 10.592358 10.593634 1.797774 1.797786 0.000000 C12H10ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.58749999999992 AuxInfo=1/0/N:14,15,10,9,12,7,11,13,6,4,8,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:25ClO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3s4;;s4s6;s1s4;s5;s6s9;s3;s8s11;s2s6;s11;s13;s7;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8798601 0.3465352 0.2494022 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= 6555 NPrTT= 33240 LenC2= 5896 LenP2D= 19727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.75D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1052.18633477526 -1051.47984082069 0.706493954573 -1052.13942451279 -0.659583692102 -1052.43196215107 -0.292537638279 -1052.43327729255 -0.001315141476 -1052.45980911408 -0.026531821529 -1052.46041215125 -0.000603037178 -1052.46052146933 -0.000109318080 -1052.46054959961 -0.000028130279 -1052.46056288027 -0.000013280655 -1052.46057277549 -0.000009895219 -1052.46057530641 -0.000002530926 -1052.46064144293 -0.000066136520 -1052.46064126790 0.000000175036 -1052.46064155815 -0.000000290252 -1052.46064169606 -0.000000137915 -1052.46064174278 -0.000000046716 -1052.46064174433 -0.000000001548 -1052.46064174440 -0.000000000075 -1052.46064174443 -0.000000000023 -1052.46064174440 0.000000000027 -1052.46064174 21 1.048248785868e+03 -4.454267426437e+03 1.362197465808e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781503. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.84D-15 1.28D-09 XBig12= 6.77D+02 1.64D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.84D-15 1.28D-09 XBig12= 1.59D+02 1.87D+00. 75 vectors produced by pass 2 Test12= 8.84D-15 1.28D-09 XBig12= 8.97D-01 1.07D-01. 75 vectors produced by pass 3 Test12= 8.84D-15 1.28D-09 XBig12= 3.11D-04 1.91D-03. 61 vectors produced by pass 4 Test12= 8.84D-15 1.28D-09 XBig12= 7.28D-08 2.41D-05. 12 vectors produced by pass 5 Test12= 8.84D-15 1.28D-09 XBig12= 1.01D-11 3.56D-07. 2 vectors produced by pass 6 Test12= 8.84D-15 1.28D-09 XBig12= 2.41D-15 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 375 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.666 1.056 165.515 -0.020 0.009 66.625 469.592 15.326 373.851 -0.036 0.027 102.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1193.100S 2018-02-28T22:56:00.000+01:00 -100.72277 -18.75970 -14.01121 -9.99834 -9.99374 -9.97025 -9.96474 -9.94898 -9.93678 -9.93511 -9.93218 -9.92948 -9.92491 -9.90610 -9.90418 -9.20184 -7.02758 -7.01403 -7.01331 -0.95543 -0.88744 -0.81831 -0.79389 -0.73211 -0.72514 -0.69475 -0.68432 -0.65546 -0.59780 -0.58222 -0.54981 -0.51814 -0.49618 -0.46855 -0.45318 -0.43160 -0.41155 -0.40819 -0.40405 -0.40223 -0.39001 -0.38476 -0.37323 -0.36768 -0.35776 -0.35045 -0.33711 -0.33666 -0.32661 -0.32485 -0.30260 -0.28589 -0.26859 -0.24693 -0.22533 -0.22181 -0.20859 -0.11324 -0.09006 -0.04705 -0.02875 -0.02747 0.03432 0.07581 0.09094 0.10059 0.11162 0.11378 0.12957 0.13146 0.13838 0.14249 0.15025 0.16083 0.16551 0.17066 0.17805 0.19379 0.19787 0.21685 0.22151 0.23453 0.23699 0.23817 0.24438 0.25926 0.26096 0.27889 0.28918 0.29340 0.30049 0.30261 0.31086 0.32095 0.32825 0.33729 0.34192 0.34528 0.35669 0.36179 0.37326 0.38206 0.38856 0.39283 0.40193 0.40902 0.41019 0.41973 0.43923 0.44526 0.46835 0.48211 0.49802 0.50820 0.51871 0.52073 0.53092 0.58375 0.59363 0.61339 0.62368 0.63673 0.66103 0.66170 0.68585 0.68980 0.69753 0.72791 0.75700 0.76800 0.79842 0.80938 0.82917 0.86484 0.87017 0.89025 0.92178 0.92701 0.96387 0.98072 0.98840 1.00918 1.04210 1.04948 1.05234 1.07551 1.10180 1.11431 1.12503 1.14876 1.16282 1.17920 1.26342 1.31238 1.33096 1.35091 1.43071 1.45151 1.65445 5.86126 5.89367 5.91578 8.84849 22.26456 22.45232 22.49572 22.51481 22.58148 22.60089 22.61447 22.62477 22.65545 22.71638 22.73316 22.76721 31.53880 41.53367 217.75898 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O N C C C C C C C C C C C C H H H H H H H H H H -0.022325 -0.216446 -0.028995 0.473688 -0.109535 0.305008 -0.479120 -0.198483 -0.332234 -0.333199 0.147720 -0.291160 0.114919 -0.782325 -0.788995 0.299552 0.267833 0.248525 0.260315 0.257111 0.233695 0.233612 0.239098 0.239073 0.262668 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O N C C C C C C C C C C C C -0.022325 -0.216446 -0.028995 0.473688 -0.109535 0.305008 -0.179568 -0.198483 -0.064401 -0.084674 0.147720 -0.030846 0.114919 -0.057907 -0.048155 0.00000 -6.52786072e-01 -1.07051006e+00 1.10440729e-04 2.45665826e+02 1.05635770e+00 1.65515391e+02 -1.97983028e-02 9.15494157e-03 6.66249595e+01 -0.0024 -0.0016 -0.0013 4.6310 6.1282 9.6641 48.6414 61.2829 96.6051 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.6268 61.2576 96.5862 123.5551 138.1604 167.0708 180.8976 191.4595 211.0893 253.2489 303.1576 329.6050 383.7186 421.7021 436.6603 487.7323 505.9383 526.5110 535.8253 569.3452 592.1520 610.1199 670.2531 681.7796 789.1233 793.6443 809.5241 848.9618 880.6690 911.8526 953.4352 959.4625 976.1239 986.8670 1006.4279 1027.6202 1045.3208 1069.5275 1129.6879 1169.4946 1221.0540 1262.0012 1271.8393 1294.4843 1337.8667 1371.8450 1375.1600 1390.3604 1393.3095 1448.8494 1450.5771 1454.8002 1464.3850 1465.8009 1486.8850 1540.6700 1579.5343 1594.2637 1632.1003 2980.8816 2981.2816 3057.5531 3065.5009 3119.6984 3119.8270 3148.7755 3153.3793 3161.7384 3173.7663 5.7645 3.8236 1.0377 8.6416 5.1877 3.8808 1.2061 3.0886 5.1984 4.4180 4.0195 5.3750 11.3536 3.5131 4.2856 4.3566 3.2160 6.0941 5.1512 3.8749 4.3517 3.5263 6.3325 3.1049 3.2240 5.5576 7.4753 1.6220 1.3532 4.8414 1.4334 2.5554 2.3043 1.3481 1.8577 1.8546 1.5805 2.0700 1.8165 1.4726 1.9552 1.9141 6.4781 2.5727 3.8229 1.3683 2.9085 1.2529 6.4561 1.1641 2.7029 1.4551 1.0497 1.0463 2.6054 6.4590 7.3890 8.1494 7.6120 1.0386 1.0375 1.0969 1.0968 1.0993 1.0980 1.0878 1.0912 1.0936 1.0969 0.0080 0.0085 0.0057 0.0777 0.0583 0.0638 0.0233 0.0667 0.1365 0.1669 0.2176 0.3440 0.9849 0.3681 0.4814 0.6106 0.4850 0.9954 0.8714 0.7400 0.8990 0.7734 1.6761 0.8503 1.1828 2.0625 2.8863 0.6888 0.6183 2.3718 0.7677 1.3860 1.2936 0.7736 1.1087 1.1539 1.0175 1.3951 1.3658 1.1866 1.7176 1.7961 6.1739 2.5400 4.0315 1.5172 3.2406 1.4270 7.3844 1.4397 3.3510 1.8145 1.3262 1.3245 3.3938 9.0330 10.8615 12.2038 11.9465 5.4373 5.4331 6.0420 6.0727 6.3034 6.2970 6.3543 6.3930 6.4409 6.5097 4.6857 1.1366 0.6961 1.6735 0.0068 0.6099 2.8656 2.4583 3.3908 3.3922 0.6627 1.7769 4.4510 4.4948 1.5381 5.2166 0.0231 1.9166 14.4046 1.2149 15.7952 0.0899 16.6733 10.4879 2.7352 7.6586 30.2806 35.1978 21.4341 15.1766 20.7072 23.6821 9.7477 1.2303 6.9740 0.4948 6.1222 2.5709 4.7697 22.6694 191.5791 88.5754 55.7357 5.2832 3.5233 30.6746 60.1981 19.3822 49.1257 14.1744 137.4659 22.9468 20.8681 17.9974 15.1301 25.3437 21.1113 224.2809 46.4696 15.3704 2.6882 15.5212 11.5136 19.9419 7.1690 4.4676 1.9181 1.1178 8.8553 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.13 0.00 0.00 0.43 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.11 0.00 0.00 -0.32 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 0.13 0.04 0.01 0.13 -0.04 -0.01 0.13 -0.14 0.17 -0.44 0.14 -0.17 -0.44 0.00 0.00 -0.35 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 0.08 0.00 0.00 0.12 0.00 0.00 0.08 0.00 0.00 0.07 0.00 0.00 0.02 0.00 0.00 0.20 0.00 0.00 0.17 0.00 0.00 -0.08 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 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