Gaussian 09 GINC-KIMIK2022 CBGUSER 000244920 EM64L-G09RevD.01 23-Jan-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 205.55419999999992 0 1 AuxInfo=1/0/N:8,9,10,11,7,6,12,13,14,1,5,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:22ClO1OO1NC3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5s6;s6;s6;s8;s9;s1s10s11;s2s5;s3s4s13;s7;s7;s8;s9;s5;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31192.inp" -scrdir="/scratch/" chk=000244920.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244920 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 13 12 13 14 22 14 7 13 19 7 8 9 15 16 10 17 11 18 12 20 12 21 14 1.7252 1.2118 1.3649 0.9998 1.2013 1.4853 1.3825 1.0158 1.5094 1.4045 1.4016 1.1212 1.1139 1.3957 1.0948 1.398 1.0893 1.3979 1.0906 1.3964 1.0898 1.5465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 7 13 7 7 8 5 5 5 6 6 15 6 6 10 6 6 11 8 8 12 9 9 12 1 1 10 2 2 5 3 3 4 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 22 13 19 19 8 9 9 6 15 16 15 16 16 10 17 17 11 18 18 12 20 20 12 21 21 10 11 11 5 14 14 4 13 13 112.9009 120.0219 116.75 122.1265 119.3976 120.458 120.1443 110.9865 109.1669 108.2823 110.0441 111.9062 106.3075 120.2204 119.7793 120.0001 120.1679 120.4383 119.3935 118.6713 120.6756 120.6532 118.7168 120.668 120.6152 118.9781 118.943 122.0789 124.9275 121.4075 113.6641 122.3978 109.2452 128.3563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 13 13 13 19 19 19 7 7 19 19 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 17 17 6 6 18 18 8 8 20 20 9 9 21 21 2 2 5 5 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 7 7 7 7 7 7 13 13 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 4 13 6 15 16 6 15 16 2 14 2 14 5 15 16 5 15 16 10 17 10 17 11 18 11 18 12 20 12 20 12 21 12 21 1 11 1 11 1 10 1 10 3 4 3 4 4.4246 -175.2808 92.1134 -29.3512 -144.6862 -76.1434 162.392 47.057 5.1856 -175.1487 172.7932 -7.5411 -73.8654 47.0835 165.0444 106.2715 -132.7797 -14.8188 -179.7969 0.3843 0.0667 -179.7521 179.651 -0.1559 -0.2112 179.9819 0.0864 -179.9029 179.9048 -0.0845 0.1972 -179.8292 -179.9939 -0.0203 179.8858 -0.0996 -0.125 179.8897 179.9725 -0.0421 -0.0011 179.9843 97.4814 -82.2014 -82.1974 98.1197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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 22 22 22 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= 5460 NPrTT= 27812 LenC2= 4846 LenP2D= 16377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.34D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00254 0.00541 0.00983 0.01488 0.02002 0.02081 0.02099 0.02108 0.02116 0.02123 0.02124 0.02138 0.02143 0.02389 0.04644 0.05046 0.05472 0.06389 0.10089 0.13574 0.13937 0.15528 0.15979 0.15999 0.16022 0.16135 0.18991 0.20476 0.21707 0.22291 0.22897 0.23297 0.23906 0.24924 0.24998 0.25261 0.26599 0.29382 0.31810 0.32178 0.32340 0.33658 0.34231 0.34395 0.34766 0.34853 0.35038 0.41598 0.41679 0.42224 0.45100 0.45399 0.45899 0.46016 0.47630 0.48335 0.49921 0.83086 1.01168 RFO step: Lambda=-1.43412416D-07. 1 2 3 0.00173058 0.00000198 0.00000000 0.00000219 0.00000141 0.00000141 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.44657 2.38506 2.66607 1.87954 2.34242 2.78388 2.60459 1.93450 2.88138 2.68070 2.67521 2.09010 2.09184 2.66638 2.07097 2.67248 2.07242 2.66396 2.06681 2.65879 2.06672 2.91886 1.92430 2.13015 2.09004 2.06292 2.10296 2.10523 2.07481 1.96760 1.84743 1.91222 1.93897 1.91839 1.87594 2.11062 2.08978 2.08277 2.11256 2.09289 2.07773 2.07221 2.11007 2.10090 2.06994 2.11031 2.10293 2.07766 2.07929 2.12624 2.18755 2.10549 1.99014 2.15048 1.93866 2.19404 -0.00068 3.13901 2.14760 0.02453 -1.99333 -0.98027 -3.10335 1.16198 -0.00269 -3.14005 3.12539 -0.01197 -0.93922 1.13114 -3.07802 2.22341 -1.98941 0.08461 -3.12082 0.01470 0.00010 3.13562 3.11870 -0.02089 -0.00219 3.14141 0.00065 3.13708 -3.13489 0.00154 0.00346 -3.14068 -3.14012 -0.00107 -3.14011 0.00068 0.00662 -3.13578 3.13808 -0.00270 -0.00098 3.14142 3.13999 -0.00356 -0.00561 3.13402 -0.00002 0.00001 -0.00012 -0.00002 0.00001 0.00003 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00004 -0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00006 -0.00001 -0.00007 0.00002 0.00005 0.00003 -0.00003 0.00000 -0.00004 0.00002 0.00000 0.00002 0.00003 -0.00003 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00002 0.00004 -0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00006 -0.00055 -0.00004 0.00007 0.00022 -0.00014 0.00000 0.00002 0.00004 0.00004 -0.00002 -0.00001 0.00009 -0.00004 -0.00010 -0.00001 -0.00012 -0.00001 -0.00001 0.00000 -0.00016 0.00023 -0.00024 -0.00005 0.00028 0.00045 -0.00042 -0.00003 -0.00004 0.00027 -0.00030 0.00026 0.00006 -0.00027 -0.00008 -0.00004 0.00013 0.00007 0.00001 -0.00008 0.00005 -0.00006 0.00002 -0.00004 0.00001 0.00004 0.00002 -0.00006 0.00004 -0.00003 -0.00009 0.00012 0.00016 -0.00003 -0.00013 -0.00022 0.00031 0.00072 0.00024 0.00056 -0.00029 -0.00077 -0.00045 -0.00052 -0.00052 0.00047 0.00047 0.00089 0.00139 0.00126 0.00083 0.00134 0.00121 0.00004 0.00060 0.00009 0.00066 -0.00003 -0.00007 -0.00010 -0.00013 0.00006 0.00027 -0.00050 -0.00029 -0.00005 -0.00006 -0.00001 -0.00003 -0.00016 -0.00022 -0.00036 -0.00042 0.00015 0.00021 0.00017 0.00023 0.00198 0.00252 0.00197 0.00252 -0.00002 -0.00001 0.00006 -0.00002 -0.00002 -0.00004 0.00000 0.00001 -0.00005 -0.00004 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00012 -0.00012 0.00006 0.00005 -0.00017 0.00014 0.00003 -0.00005 -0.00014 0.00014 -0.00006 0.00014 -0.00005 -0.00001 -0.00011 0.00012 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00009 0.00006 0.00003 -0.00001 -0.00002 0.00002 0.00024 -0.00106 -0.00087 -0.00081 -0.00050 -0.00031 -0.00025 -0.00063 -0.00067 -0.00119 -0.00122 0.00049 0.00025 0.00024 0.00063 0.00039 0.00038 0.00024 0.00041 0.00011 0.00027 -0.00027 -0.00018 -0.00013 -0.00004 0.00000 0.00004 -0.00017 -0.00012 0.00004 0.00003 -0.00005 -0.00006 0.00001 -0.00008 -0.00003 -0.00013 -0.00003 0.00007 -0.00002 0.00008 0.00105 0.00127 0.00109 0.00131 -0.00005 0.00005 -0.00049 -0.00005 0.00005 0.00018 -0.00014 0.00001 -0.00003 0.00001 0.00005 -0.00002 0.00001 0.00008 -0.00003 -0.00011 -0.00002 -0.00014 -0.00001 -0.00001 0.00000 -0.00018 0.00011 -0.00035 0.00001 0.00034 0.00028 -0.00028 0.00000 -0.00009 0.00014 -0.00017 0.00020 0.00021 -0.00032 -0.00009 -0.00015 0.00025 0.00004 0.00003 -0.00007 0.00004 -0.00007 0.00004 -0.00005 0.00001 0.00004 0.00001 -0.00006 0.00005 0.00000 -0.00017 0.00018 0.00019 -0.00004 -0.00014 -0.00020 0.00055 -0.00034 -0.00063 -0.00026 -0.00079 -0.00108 -0.00070 -0.00115 -0.00118 -0.00072 -0.00075 0.00138 0.00164 0.00151 0.00147 0.00172 0.00159 0.00028 0.00101 0.00020 0.00093 -0.00030 -0.00025 -0.00022 -0.00017 0.00006 0.00031 -0.00067 -0.00042 -0.00001 -0.00003 -0.00006 -0.00008 -0.00015 -0.00030 -0.00040 -0.00055 0.00012 0.00028 0.00015 0.00030 0.00303 0.00379 0.00306 0.00382 3.44653 2.38512 2.66559 1.87949 2.34247 2.78406 2.60446 1.93451 2.88134 2.68070 2.67527 2.09009 2.09186 2.66646 2.07094 2.67237 2.07240 2.66383 2.06680 2.65879 2.06672 2.91868 1.92441 2.12980 2.09005 2.06326 2.10324 2.10494 2.07481 1.96752 1.84756 1.91206 1.93918 1.91860 1.87562 2.11053 2.08962 2.08302 2.11260 2.09292 2.07766 2.07224 2.10999 2.10094 2.06989 2.11032 2.10297 2.07767 2.07923 2.12629 2.18755 2.10531 1.99031 2.15067 1.93862 2.19389 -0.00088 3.13956 2.14726 0.02389 -1.99359 -0.98106 -3.10442 1.16128 -0.00384 -3.14124 3.12467 -0.01272 -0.93784 1.13279 -3.07651 2.22488 -1.98769 0.08620 -3.12054 0.01571 0.00029 3.13655 3.11840 -0.02114 -0.00242 3.14124 0.00071 3.13739 -3.13556 0.00112 0.00345 -3.14071 -3.14018 -0.00116 -3.14026 0.00037 0.00622 -3.13633 3.13820 -0.00243 -0.00083 -3.14146 -3.14017 0.00023 -0.00255 3.13785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000023 0.006102 0.001731 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.108778e-07 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 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 13 12 13 14 22 14 7 13 19 7 8 9 15 16 10 17 11 18 12 20 12 21 14 1.8238 1.2621 1.4108 0.9946 1.2396 1.4732 1.3783 1.0237 1.5248 1.4186 1.4157 1.106 1.107 1.411 1.0959 1.4142 1.0967 1.4097 1.0937 1.407 1.0937 1.5446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 14 7 7 13 7 7 8 5 5 5 6 6 15 6 6 10 6 6 11 8 8 12 9 9 12 1 1 10 2 2 5 3 3 4 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 22 13 19 19 8 9 9 6 15 16 15 16 16 10 17 17 11 18 18 12 20 20 12 21 21 10 11 11 5 14 14 4 13 13 110.2543 122.0484 119.7504 118.1966 120.4909 120.6206 118.8777 112.7353 105.8498 109.5622 111.095 109.9157 107.4833 120.9297 119.7355 119.3339 121.0406 119.9139 119.0454 118.7286 120.8978 120.3729 118.5987 120.912 120.4891 119.041 119.1346 121.8244 125.3376 120.6355 114.0265 123.2135 111.0773 125.7091 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 22 22 13 13 13 19 19 19 7 7 19 19 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 17 17 6 6 18 18 8 8 20 20 9 9 21 21 2 2 5 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 14 14 7 7 7 7 7 7 13 13 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 4 13 6 15 16 6 15 16 2 14 2 14 5 15 16 5 15 16 10 17 10 17 11 18 11 18 12 20 12 20 12 21 12 21 1 11 1 11 1 10 1 10 3 4 3 -0.0388 179.8522 123.0484 1.4052 -114.2095 -56.1654 -177.8086 66.5766 -0.1539 -179.9117 179.0717 -0.6861 -53.8133 64.8098 -176.3574 127.3921 -113.9847 4.8481 -178.8099 0.8422 0.0055 179.6576 178.6882 -1.1968 -0.1255 179.9894 0.0375 179.7417 -179.616 0.0882 0.1982 -179.9475 -179.9157 -0.0615 -179.9149 0.0388 0.3793 -179.667 179.7988 -0.1549 -0.0561 -180.0098 -180.0918 -0.2041 -0.3214 -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 0 205.55419999999992 AuxInfo=1/0/N:8,9,10,11,7,6,12,13,14,1,5,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:22ClO1OO1NC3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5s6;s6;s6;s8;s9;s1s10s11;s2s5;s3s4s13;s7;s7;s8;s9;s5;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.285530 0.000000 9.313097 3.159599 0.000000 8.052605 3.199872 2.250148 0.000000 6.686544 2.301788 3.054550 3.306452 0.000000 4.498531 3.552187 5.454198 5.081753 2.467884 0.000000 6.007915 2.836456 4.437109 4.667151 1.485298 1.509445 0.000000 3.987833 3.365219 5.768812 4.991102 3.151949 1.404515 2.516426 0.000000 3.989000 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-0.25439 -0.02364 0.03196 0.76291 0.01843 -0.07800 0.15228 0.04086 0.19151 0.12682 -0.34563 0.29916 -0.18921 0.00044 -0.00035 0.00087 -0.00132 -0.00603 -0.01106 0.00334 0.00341 0.00013 -0.00195 0.00242 -0.00172 0.00073 0.00072 -0.02277 0.00613 -0.00642 -0.00027 0.00000 0.00045 -0.00013 -0.00013 -0.00012 -0.00069 0.00217 0.00009 0.00013 0.00012 0.00009 -0.00015 0.00006 0.00021 0.00010 -0.00001 0.00000 0.00002 0.00433 -0.00366 -0.00743 -0.00159 -0.00085 -0.00076 0.01473 0.00068 -0.04557 -0.05503 0.00425 -0.04770 -0.02091 0.07746 -0.01582 0.00543 -0.00088 -0.02064 0.01514 -0.01582 0.01682 -0.00229 0.00587 -0.03075 -0.02255 -0.02375 -0.08834 -0.00724 0.01279 -0.00342 0.00131 0.03025 -0.00408 0.00207 0.00306 0.07741 -0.03381 -0.02346 0.08356 0.07545 -0.29267 0.13144 1.22570 -0.54708 -0.20195 -0.16816 -0.26440 0.36221 0.11553 -0.05624 0.01381 0.22935 0.33521 -0.14744 0.13802 -0.04404 -0.21511 -0.57421 -0.36912 -0.01885 -0.24597 0.38686 0.25240 0.06448 0.10572 0.07080 0.07102 0.37717 -0.22580 -0.06730 0.10818 -0.07148 -0.42402 0.19567 0.01199 -0.06503 0.19731 -0.04603 0.01915 0.13600 0.01915 0.00111 -0.11885 -0.11310 -0.13392 0.08846 0.05781 -0.19050 -0.03180 0.04797 0.03683 0.02809 -0.06076 -0.09341 -0.06760 -0.08069 -0.19813 -0.11660 0.53039 0.59099 0.24333 -0.01198 -0.33868 0.35362 0.46580 0.62587 1.15511 -1.22513 0.16113 0.27186 0.67846 -0.11420 -0.38549 -0.40657 0.05622 -0.67894 0.05117 -0.08377 0.23448 0.02238 -0.02399 -0.22781 -0.05357 0.07966 0.02204 0.27232 -0.26112 0.18213 0.00049 0.00097 -0.00214 -0.00625 -0.02168 -0.03573 -0.05932 -0.07399 0.01197 -0.00100 0.00144 0.01485 -0.00025 0.00862 -0.00903 0.00685 0.00520 -0.00135 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|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 0.74381 1.22405 0.97427 1.01009 1.08671 0.92488 1.78782 1.80145 1.79977 0.22806 0.22702 0.22767 0.73885 0.91153 0.88448 0.62635 0.90742 0.90413 1.13245 0.85922 0.97302 0.84474 1.18165 1.14450 1.08444 0.39313 0.31868 0.27102 1.13234 0.85941 0.95459 0.86877 1.01673 1.22504 1.21990 0.21338 0.46244 0.44270 1.13248 0.85919 0.97903 0.83043 1.27918 1.05398 1.07064 0.42568 0.30106 0.23581 1.15921 0.83113 0.83167 0.68963 1.04916 1.02557 1.02681 0.28495 0.18173 0.24512 1.17436 0.81402 0.75766 0.34726 0.88003 0.92005 0.80432 -0.10260 -0.24966 0.13720 1.17428 0.81421 0.72510 0.73950 0.81490 0.94648 0.88755 0.04921 0.26676 0.16559 1.17437 0.81401 0.75448 0.55190 0.90617 0.92998 0.79030 0.11001 0.09488 0.21503 1.17437 0.81404 0.75370 0.53410 0.89434 0.93895 0.79416 0.08964 0.20563 0.21334 1.17435 0.81405 0.75314 0.51175 0.89200 0.94289 0.79582 0.01314 0.14923 0.17353 1.17435 0.81407 0.75298 0.50322 0.91151 0.91122 0.80914 0.12054 -0.00313 0.21191 1.17439 0.81398 0.75632 0.60450 0.81175 0.94806 0.83657 -0.00085 0.00615 0.19692 1.17444 0.81417 0.79617 0.21248 0.83977 0.83962 0.85050 0.11536 0.06853 0.08379 1.17457 0.81387 0.81326 0.25008 0.84115 0.77669 0.85839 0.13309 0.14653 0.14082 0.49974 0.23798 0.51031 0.25557 0.51170 0.20990 0.51880 0.24060 0.49540 0.18700 0.51317 0.22755 0.51413 0.22958 0.46715 0.14607 -1.2710 4.0951 -0.6937 4.3436 -84.6345 -83.4066 -92.7965 -3.4765 6.8676 -2.4984 2.3114 3.5392 -5.8506 -3.4765 6.8676 -2.4984 -228.6292 40.9313 23.1236 -13.1808 23.6150 -27.2320 -32.1687 22.6617 7.2033 -0.0288 -4294.0035 -560.6482 -475.5973 48.1255 333.0921 -47.4861 -71.1989 128.8164 -66.6329 -889.3582 -894.5617 -193.5325 -60.7751 33.6207 -42.5329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.55419999999992 AuxInfo=1/0/N:8,9,10,11,7,6,12,13,14,1,5,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:22ClO1OO1NC3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5s6;s6;s6;s8;s9;s1s10s11;s2s5;s3s4s13;s7;s7;s8;s9;s5;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.305848 0.000000 8.477562 3.610419 0.000000 9.801520 2.912314 2.332973 0.000000 6.883373 2.346263 2.613791 3.624447 0.000000 4.641614 4.040255 4.802655 5.919391 2.496261 0.000000 6.166195 2.898301 4.074595 4.949001 1.473164 1.524760 0.000000 4.106057 4.210879 4.940221 5.874132 3.049103 1.418563 2.555818 0.000000 4.107063 5.346319 5.847885 7.199558 3.642219 1.415662 2.554977 2.440515 0.000000 2.794620 5.585649 6.058685 7.106019 4.392202 2.461862 3.857806 1.410986 2.827624 0.000000 2.793684 6.494630 6.828996 8.247816 4.830058 2.463496 3.860616 2.830145 1.414218 2.461428 0.000000 1.823848 6.569658 6.897166 8.183399 5.106746 2.817768 4.342364 2.426996 2.425793 1.409708 1.406972 0.000000 7.881300 1.262121 2.437942 2.481381 1.378292 3.597181 2.494947 3.835069 4.874273 5.207976 6.024192 6.136914 0.000000 8.767627 2.442439 1.410826 1.239553 2.453376 4.799193 3.853630 4.872796 6.029325 6.129056 7.094447 7.112821 1.544593 0.000000 6.632958 2.387100 4.601228 4.955494 2.069673 2.182237 1.106036 2.910114 3.249815 4.229164 4.474368 4.841338 2.508929 4.037685 0.000000 6.627348 3.591834 4.523737 5.542713 2.118395 2.167977 1.106956 3.462590 2.630624 4.629246 4.043014 4.834045 3.175482 4.434288 1.784465 0.000000 4.964149 3.548271 4.491061 5.087722 2.864366 2.180712 2.759730 1.095909 3.435372 2.169555 3.926032 3.419941 3.269585 4.219789 2.882717 3.825854 0.000000 4.963597 5.653413 6.132546 7.534527 3.910363 2.180659 2.763069 3.437759 1.096675 3.924276 2.169949 3.417459 5.180481 6.346607 3.475194 2.374132 4.346681 0.000000 6.846804 3.232647 2.123624 3.781806 1.023694 2.825384 2.171368 3.343420 3.766859 4.526836 4.854635 5.144420 2.069053 2.542300 3.004156 2.582972 3.276346 4.012651 0.000000 2.921527 6.050588 6.488188 7.377499 5.098414 3.456127 4.738904 2.184485 3.921287 1.093706 3.448271 2.177756 5.728978 6.516053 5.006564 5.601925 2.509555 5.017915 5.225270 0.000000 2.923165 7.481673 7.717960 9.237358 5.752585 3.456954 4.741133 3.923779 2.187517 3.449467 1.093662 2.176491 6.998268 8.059191 5.368880 4.731168 5.019653 2.508578 5.717760 4.346487 0.000000 9.218509 4.395036 0.994610 2.436344 3.607914 5.755048 5.069003 5.810670 6.774749 6.854719 7.699503 7.712714 3.313091 1.987771 5.578969 5.494440 5.316521 7.061655 3.077461 7.200341 8.572374 0.000000 1.5549205 0.2109150 0.2032903 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= 159 159 159 159 159 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5460 NPrTT= 27812 LenC2= 4790 LenP2D= 16133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.72D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1087.04492950711 -1086.88321502336 0.161714483747 -1087.23992347349 -0.356708450129 -1087.25180617941 -0.011882705918 -1087.36767997142 -0.115873792008 -1087.37268789613 -0.005007924716 -1087.37364761773 -0.000959721595 -1087.37381467442 -0.000167056688 -1087.37384528249 -0.000030608069 -1087.37384817535 -0.000002892860 -1087.37385459045 -0.000006415103 -1087.37385474375 -0.000000153298 -1087.37385468102 0.000000062729 -1087.37385479175 -0.000000110728 -1087.37385480001 -0.000000008265 -1087.37385480031 -0.000000000294 -1087.37385480038 -0.000000000070 -1087.37385480039 -0.000000000019 -1087.37385480 18 1.083995628519e+03 -4.377712309664e+03 1.297584638000e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.00036844e-01 1.61114786e+00 -2.72905891e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.040435372 -0.014992615 -0.016901135 0.010862870 -0.048954492 0.055698406 -0.024457918 0.016881864 0.012300782 0.014243292 -0.046928048 -0.056468104 0.003220389 -0.003209274 0.010828036 -0.006989205 0.006745785 0.006655051 -0.005902922 0.005403920 0.011269077 -0.005524039 -0.007569796 0.003451753 -0.000187663 0.004317797 -0.000177218 -0.001244839 -0.007227911 0.000987193 0.003383065 0.006489258 -0.003098948 -0.019309796 0.007715266 0.008073942 -0.012799947 0.047250521 -0.055603553 0.004018787 0.033856530 0.042243807 -0.002831693 0.001936822 -0.011594958 0.000614476 -0.005093041 -0.002789797 0.000009296 0.000080173 0.000633602 -0.001300916 0.004657704 0.000539454 -0.004279103 0.000686279 -0.005044465 0.001260462 -0.002040836 -0.000192987 0.002559531 0.001099629 -0.001317918 0.004220500 -0.001105537 0.000507981 0.056468104 0.019192200 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1087.39579547420 -1087.39582855290 -0.000033078697 -1087.39582744047 0.000001112424 -1087.39582890524 -0.000001464769 -1087.39582894353 -0.000000038287 -1087.39582900291 -0.000000059385 -1087.39582900345 -0.000000000538 -1087.39582900350 -0.000000000046 -1087.39582900354 -0.000000000040 -1087.39582900 9 1.083216132392e+03 -4.331899248761e+03 1.275021978349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 -100.710573 -18.841516 -18.798625 -18.761649 -14.053508 -10.065907 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0.639592 0.667224 0.681752 0.691475 0.721197 0.728983 0.735048 0.751910 0.760833 0.777992 0.808319 0.819821 0.827432 0.852222 0.871521 0.876837 0.921019 0.934583 0.954299 0.966880 0.984897 1.024625 1.050913 1.076490 1.102131 1.155077 1.172027 1.213764 1.252921 1.340407 1.411962 1.432988 1.562337 1.648460 1.692221 5.867421 5.898492 5.902492 8.793514 22.253822 22.299745 22.489466 22.494589 22.549051 22.585019 22.633794 22.676568 22.754456 31.454782 41.422041 41.499013 41.529295 217.694300 137.016896 29.116355 29.116670 29.117407 22.045355 15.956980 15.957679 15.956720 15.957313 15.955584 15.954824 15.954800 15.954998 15.954702 21.398081 20.479066 20.497514 20.497604 2.508904 2.606385 2.767647 2.107817 1.858201 2.232668 1.853868 1.614379 1.928574 1.898825 1.450861 1.751096 1.579542 1.638701 1.406109 1.503499 1.809370 1.561341 1.598728 1.788975 1.281941 1.593963 1.685302 2.311315 1.925712 1.508744 1.475486 1.741402 1.403464 2.386181 1.759436 2.381988 2.519423 1.220668 1.905958 2.179297 1.973747 2.287153 1.409859 1.554408 2.652604 2.373010 1.691223 1.736786 1.452045 1.339634 1.459771 2.269926 1.736735 1.634610 1.258808 1.504874 1.379786 1.720061 1.313703 1.123377 1.019693 2.194155 1.327278 1.334665 1.642453 1.359599 1.353600 1.443738 2.350239 1.603207 1.420880 2.124536 1.746202 2.199783 1.664737 1.518512 1.716319 1.938177 1.762762 1.875943 1.640345 2.193029 1.696738 2.161874 2.361636 2.410595 1.950027 1.981361 2.579713 2.621845 3.063540 2.326455 2.548063 2.448388 3.279207 2.143354 2.781759 2.618546 2.522822 3.175797 2.478616 2.628902 2.668165 2.571315 2.768708 2.620607 2.928975 2.435931 2.829825 2.585574 2.746119 2.831507 2.767473 2.977992 2.784438 2.990511 2.947858 3.016135 3.087836 2.912966 3.314122 2.735172 2.567671 2.923105 2.848120 3.014460 2.745442 3.239422 3.184770 4.888258 5.130166 5.139470 16.519094 16.515172 16.580472 34.856567 57.411311 57.414365 57.406838 57.383127 57.407656 57.403021 57.385993 57.396466 57.382668 80.074533 105.853402 105.842650 105.845035 561.912167 1.083216132392D+03 PT3238.500S 2018-01-23T19:51:28.000+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 Cl O O O N C C C C C C C C C H H H H H H H H -0.008364 -0.202830 -0.395293 -0.167461 -0.324962 0.517353 -0.583579 -0.341120 -0.412277 -0.219919 -0.205804 -0.147788 0.205145 0.051538 0.262284 0.234119 0.278398 0.240599 0.317600 0.259287 0.256296 0.386775 0.00000 -10.06591 -10.03218 -9.97923 -9.95953 -9.93979 -9.93382 -9.93321 -9.93264 -9.93032 -9.18959 -7.01535 -7.00164 -7.00126 -1.04637 -0.97489 -0.96716 -0.87273 -0.82092 -0.77601 -0.71686 -0.70321 -0.66815 -0.61818 -0.57805 -0.55801 -0.54932 -0.52176 -0.48031 -0.46119 -0.44323 -0.43393 -0.42990 -0.42199 -0.40347 -0.39837 -0.39064 -0.37185 -0.37107 -0.36118 -0.35388 -0.33581 -0.32962 -0.30721 -0.29782 -0.27630 -0.26566 -0.25308 -0.24546 -0.23529 -0.22462 -0.11440 -0.06445 -0.06046 -0.02262 0.00923 0.00994 0.06269 0.07368 0.08566 0.09283 0.10703 0.12476 0.12878 0.13056 0.14448 0.14527 0.15304 0.17116 0.18621 0.19487 0.21141 0.24234 0.24766 0.25124 0.26579 0.27670 0.28816 0.29602 0.30781 0.31608 0.32369 0.33560 0.34404 0.34807 0.35753 0.36092 0.38233 0.38779 0.39388 0.40044 0.40357 0.41690 0.42070 0.43560 0.44524 0.47094 0.47973 0.48445 0.50361 0.51242 0.53971 0.57429 0.57746 0.60063 0.61132 0.61747 0.63959 0.66722 0.68175 0.69148 0.72120 0.72898 0.73505 0.75191 0.76083 0.77799 0.80832 0.81982 0.82743 0.85222 0.87152 0.87684 0.92102 0.93458 0.95430 0.96688 0.98490 1.02463 1.05091 1.07649 1.10213 1.15508 1.17203 1.21376 1.25292 1.34041 1.41196 1.43299 1.56234 1.64846 1.69222 5.86742 5.89849 5.90249 8.79351 22.25382 22.29974 22.48947 22.49459 22.54905 22.58502 22.63379 22.67657 22.75446 31.45478 41.42204 41.49901 41.52929 217.69430 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 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 -100.71057 -18.84152 -18.79862 -18.76165 -14.05351 -10.06591 -10.03218 -9.97923 -9.95953 -9.93979 -9.93382 -9.93321 -9.93264 -9.93032 -9.18959 -7.01535 -7.00164 -7.00126 -1.04637 -0.97489 -0.96716 -0.87273 -0.82092 -0.77601 -0.71686 -0.70321 -0.66815 -0.61818 -0.57805 -0.55801 -0.54932 -0.52176 -0.48031 -0.46119 -0.44323 -0.43393 -0.42990 -0.42199 -0.40347 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-0.00158 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|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 0.74383 1.22402 0.97458 1.01043 1.08816 0.92827 1.78613 1.80203 1.79935 0.22864 0.22733 0.22804 0.71143 0.91453 0.87504 0.64739 0.94416 0.91831 1.13255 0.85914 0.97935 0.85712 1.23013 1.09384 1.04249 0.41945 0.37037 0.23144 1.13235 0.85943 0.95027 0.88524 1.19349 1.23695 1.01941 0.43844 0.48729 0.25177 1.13258 0.85907 0.98544 0.84948 1.06621 1.01878 1.27729 0.25801 0.30172 0.42204 1.15918 0.83114 0.82831 0.70209 1.00971 1.08613 1.01020 0.20144 0.32807 0.19281 1.17440 0.81404 0.75620 0.38423 0.88162 0.91277 0.79049 -0.10497 -0.28335 0.16589 1.17425 0.81420 0.72701 0.71187 0.80759 0.94507 0.90819 0.04179 0.23918 0.14918 1.17439 0.81403 0.75292 0.55960 0.90603 0.92479 0.78067 0.13404 0.10590 0.20209 1.17440 0.81406 0.75278 0.55639 0.89362 0.93352 0.78318 0.09604 0.19602 0.23117 1.17438 0.81409 0.75417 0.52102 0.88748 0.93731 0.79104 -0.01105 0.13638 0.20203 1.17438 0.81410 0.75382 0.52034 0.91448 0.91077 0.79078 0.11514 0.01296 0.19323 1.17452 0.81400 0.75228 0.64285 0.77526 0.94049 0.81340 -0.00350 -0.00707 0.20603 1.17451 0.81426 0.79401 0.23597 0.84170 0.79705 0.86479 0.11419 0.12661 0.06946 1.17470 0.81390 0.81382 0.27040 0.85702 0.76330 0.80224 0.13790 0.13532 0.11645 0.50256 0.22773 0.51276 0.24880 0.51324 0.23448 0.51474 0.24610 0.48331 0.16078 0.51111 0.23027 0.51128 0.23070 0.46765 0.13455 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 Cl O O O N C C C C C C C C C H H H H H H H H -0.051689 -0.215889 -0.454635 -0.170638 -0.349094 0.508683 -0.518332 -0.354466 -0.431180 -0.206845 -0.199995 -0.108249 0.167446 0.114945 0.269712 0.238437 0.252279 0.239164 0.355904 0.258623 0.258014 0.397805 0.00000 2.09886532e-01 1.25457424e+00 -1.28694585e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5335 3.1888 -3.2711 4.5993 -104.6210 -82.2623 -91.6998 -5.8398 18.0496 5.7611 -11.7600 10.5988 1.1612 -5.8398 18.0496 5.7611 -97.4405 21.1070 -24.9716 -2.7309 55.2738 -57.6262 -42.2530 8.6960 -2.5878 -15.1576 -5710.9725 -489.7377 -559.6804 -278.5728 617.6159 -159.8466 -25.3740 428.7295 -18.9417 -994.4439 -958.0182 -186.9891 35.7804 114.6079 -62.5751 0 -1087.395829 8.075E-9 3.475E-5 -8.743244,7.8799173,0.8633267,-4.3417835,13.4194422,4.2832203 C01 [X(C9H8Cl1N1O3)] 0.2098865 1.2545742 -1.2869459 @ -0.000015773 0.000000737 0.000015275 -0.000006320 -0.000032203 -0.000005489 -0.000012930 -0.000026489 0.000101205 -0.000020359 0.000030709 0.000033050 -0.000057018 -0.000055561 -0.000068023 -0.000028103 -0.000023219 -0.000027662 0.000048704 -0.000005808 0.000053607 0.000019709 -0.000059542 0.000034913 0.000017513 -0.000005612 -0.000011600 0.000060644 0.000033155 -0.000007802 -0.000019669 -0.000002192 0.000005426 -0.000027290 -0.000027785 0.000014369 0.000015458 0.000095803 -0.000024620 0.000060761 -0.000015555 -0.000111629 -0.000010929 0.000044698 0.000017760 -0.000022599 0.000001869 0.000016600 -0.000029823 0.000031187 -0.000026389 0.000010299 -0.000005120 -0.000007796 0.000013631 0.000013298 -0.000014421 -0.000008611 -0.000000098 -0.000002354 0.000000252 -0.000000415 -0.000002516 0.000012451 0.000008143 0.000018096 205.55419999999992 AuxInfo=1/0/N:8,9,10,11,7,6,12,13,14,1,5,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:22ClO1OO1NC3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5s6;s6;s6;s8;s9;s1s10s11;s2s5;s3s4s13;s7;s7;s8;s9;s5;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000244920 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H8ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.55419999999992 0 1 AuxInfo=1/0/N:8,9,10,11,7,6,12,13,14,1,5,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:22ClO1OO1NC3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5s6;s6;s6;s8;s9;s1s10s11;s2s5;s3s4s13;s7;s7;s8;s9;s5;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32340.inp" -scrdir="/scratch/" chk=000244920-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 000244920 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000129 0.000051 0.051490 0.016295 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.512368e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 886.2653542378 164 380 164 55 55 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 22 22 22 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 0 205.55419999999992 AuxInfo=1/0/N:8,9,10,11,7,6,12,13,14,1,5,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:22ClO1OO1NC3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5s6;s6;s6;s8;s9;s1s10s11;s2s5;s3s4s13;s7;s7;s8;s9;s5;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.305848 0.000000 8.477562 3.610419 0.000000 9.801520 2.912314 2.332973 0.000000 6.883372 2.346263 2.613791 3.624447 0.000000 4.641613 4.040254 4.802655 5.919391 2.496261 0.000000 6.166195 2.898301 4.074595 4.949000 1.473164 1.524760 0.000000 4.106056 4.210879 4.940221 5.874132 3.049102 1.418563 2.555817 0.000000 4.107062 5.346319 5.847885 7.199558 3.642219 1.415662 2.554977 2.440515 0.000000 2.794620 5.585648 6.058685 7.106018 4.392201 2.461862 3.857805 1.410986 2.827624 0.000000 2.793684 6.494630 6.828996 8.247816 4.830057 2.463496 3.860616 2.830144 1.414218 2.461427 0.000000 1.823848 6.569658 6.897166 8.183399 5.106746 2.817768 4.342364 2.426996 2.425793 1.409709 1.406971 0.000000 7.881300 1.262121 2.437942 2.481381 1.378292 3.597181 2.494947 3.835069 4.874273 5.207976 6.024191 6.136914 0.000000 8.767627 2.442439 1.410826 1.239553 2.453376 4.799193 3.853630 4.872796 6.029325 6.129056 7.094448 7.112822 1.544593 0.000000 6.632958 2.387100 4.601228 4.955493 2.069672 2.182237 1.106036 2.910115 3.249815 4.229164 4.474368 4.841338 2.508928 4.037685 0.000000 6.627347 3.591834 4.523738 5.542714 2.118395 2.167977 1.106956 3.462590 2.630623 4.629245 4.043013 4.834045 3.175483 4.434288 1.784464 0.000000 4.964149 3.548271 4.491061 5.087723 2.864366 2.180712 2.759730 1.095909 3.435372 2.169555 3.926032 3.419941 3.269586 4.219790 2.882717 3.825854 0.000000 4.963597 5.653412 6.132545 7.534526 3.910362 2.180659 2.763069 3.437758 1.096675 3.924275 2.169949 3.417459 5.180481 6.346607 3.475194 2.374131 4.346681 0.000000 6.846803 3.232647 2.123624 3.781806 1.023693 2.825384 2.171367 3.343420 3.766859 4.526835 4.854634 5.144420 2.069053 2.542300 3.004155 2.582972 3.276346 4.012651 0.000000 2.921527 6.050588 6.488187 7.377499 5.098414 3.456127 4.738904 2.184485 3.921287 1.093706 3.448271 2.177756 5.728978 6.516053 5.006564 5.601925 2.509555 5.017914 5.225270 0.000000 2.923164 7.481673 7.717960 9.237358 5.752584 3.456955 4.741133 3.923778 2.187517 3.449467 1.093662 2.176490 6.998268 8.059192 5.368881 4.731168 5.019653 2.508578 5.717760 4.346486 0.000000 9.218508 4.395036 0.994610 2.436345 3.607915 5.755048 5.069002 5.810670 6.774749 6.854719 7.699502 7.712714 3.313091 1.987772 5.578969 5.494441 5.316522 7.061655 3.077461 7.200340 8.572374 0.000000 C9H8ClNO3 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 0 205.55419999999992 AuxInfo=1/0/N:8,9,10,11,7,6,12,13,14,1,5,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:22ClO1OO1NC3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5s6;s6;s6;s8;s9;s1s10s11;s2s5;s3s4s13;s7;s7;s8;s9;s5;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.5549207 0.2109150 0.2032904 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= 5460 NPrTT= 27812 LenC2= 4790 LenP2D= 16133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.72D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1087.06961845713 -1086.74437587232 0.325242584809 -1087.23947461906 -0.495098746742 -1087.24595037719 -0.006475758127 -1087.38235417054 -0.136403793354 -1087.39205413046 -0.009699959917 -1087.39536476458 -0.003310634122 -1087.39573613226 -0.000371367677 -1087.39581592177 -0.000079789510 -1087.39582166162 -0.000005739853 -1087.39582574693 -0.000004085306 -1087.39582571036 0.000000036571 -1087.39582585523 -0.000000144874 -1087.39582590372 -0.000000048489 -1087.39582596173 -0.000000058015 -1087.39582596293 -0.000000001193 -1087.39582596315 -0.000000000222 -1087.39582596315 -0.000000000002 -1087.39582596316 -0.000000000009 -1087.39582596 19 1.083216039585e+03 -4.331898953798e+03 1.275021734012e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 939524096 MDV= 847885364 LenX= 847885364 LenY= 847858027 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= 13530 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789920. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.69D-15 1.45D-09 XBig12= 3.20D+02 9.28D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.69D-15 1.45D-09 XBig12= 8.55D+01 1.68D+00. 66 vectors produced by pass 2 Test12= 8.69D-15 1.45D-09 XBig12= 5.01D-01 1.26D-01. 66 vectors produced by pass 3 Test12= 8.69D-15 1.45D-09 XBig12= 6.88D-04 2.97D-03. 56 vectors produced by pass 4 Test12= 8.69D-15 1.45D-09 XBig12= 1.04D-07 2.75D-05. 11 vectors produced by pass 5 Test12= 8.69D-15 1.45D-09 XBig12= 1.23D-11 5.03D-07. 3 vectors produced by pass 6 Test12= 8.69D-15 1.45D-09 XBig12= 3.20D-15 9.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 334 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.314 3.485 100.124 -16.884 10.846 87.786 302.436 11.711 185.444 -63.659 33.945 188.253 (Enter /mnt/data/applications/G09/g09/l716.exe) PT862.200S 2018-01-23T19:55:13.000+01:00 -100.71058 -18.84152 -18.79862 -18.76165 -14.05351 -10.06591 -10.03218 -9.97923 -9.95953 -9.93980 -9.93382 -9.93322 -9.93264 -9.93033 -9.18959 -7.01536 -7.00165 -7.00126 -1.04637 -0.97489 -0.96716 -0.87273 -0.82092 -0.77602 -0.71686 -0.70321 -0.66816 -0.61818 -0.57805 -0.55801 -0.54933 -0.52177 -0.48031 -0.46119 -0.44323 -0.43393 -0.42991 -0.42199 -0.40347 -0.39838 -0.39064 -0.37185 -0.37107 -0.36118 -0.35388 -0.33582 -0.32962 -0.30721 -0.29783 -0.27631 -0.26566 -0.25308 -0.24546 -0.23529 -0.22462 -0.11440 -0.06446 -0.06047 -0.02263 0.00923 0.00994 0.06269 0.07369 0.08564 0.09281 0.10703 0.12475 0.12878 0.13053 0.14448 0.14527 0.15305 0.17114 0.18621 0.19488 0.21141 0.24237 0.24761 0.25120 0.26578 0.27667 0.28815 0.29602 0.30783 0.31607 0.32367 0.33560 0.34404 0.34804 0.35751 0.36097 0.38229 0.38779 0.39388 0.40042 0.40358 0.41690 0.42069 0.43560 0.44525 0.47095 0.47971 0.48445 0.50359 0.51242 0.53973 0.57428 0.57747 0.60063 0.61133 0.61747 0.63961 0.66721 0.68172 0.69146 0.72120 0.72898 0.73504 0.75191 0.76084 0.77796 0.80832 0.81983 0.82745 0.85221 0.87153 0.87684 0.92102 0.93459 0.95429 0.96690 0.98490 1.02466 1.05088 1.07649 1.10214 1.15508 1.17204 1.21375 1.25289 1.34040 1.41196 1.43297 1.56233 1.64845 1.69223 5.86740 5.89846 5.90249 8.79350 22.25382 22.29974 22.48946 22.49459 22.54905 22.58502 22.63379 22.67656 22.75445 31.45478 41.42205 41.49901 41.52929 217.69429 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 Cl O O O N C C C C C C C C C H H H H H H H H -0.051727 -0.215915 -0.454599 -0.170626 -0.349127 0.508632 -0.518329 -0.354635 -0.431010 -0.206817 -0.200070 -0.108178 0.167550 0.114881 0.269699 0.238449 0.252335 0.239126 0.355902 0.258610 0.258048 0.397800 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 Cl O O O N C C C C C C C C C -0.051727 -0.215915 -0.056798 -0.170626 0.006775 0.508632 -0.010181 -0.102299 -0.191883 0.051793 0.057977 -0.108178 0.167550 0.114881 0.00000 -4.54490193e-01 7.20109387e-02 1.75014108e+00 1.79314285e+02 3.48458501e+00 1.00124070e+02 -1.68844559e+01 1.08457682e+01 8.77861660e+01 -9.1289 -3.7742 -0.0013 0.0016 0.0021 3.6974 14.4245 29.9537 39.6761 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 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 13.3910 29.9107 39.6545 52.0528 107.3082 170.4999 214.5179 219.3561 281.1614 318.7863 351.8570 392.3111 409.1020 422.7798 452.4531 477.7270 544.2294 611.1239 620.6143 627.3683 644.0922 696.5538 718.6228 766.2718 783.0963 824.3474 832.4642 838.3629 947.8045 968.3684 986.4534 1001.0720 1025.8872 1049.4310 1072.8031 1112.4633 1173.4733 1185.1358 1212.6987 1238.3220 1288.3665 1297.6912 1344.5455 1382.5356 1400.3830 1468.9020 1481.2898 1486.7484 1589.0782 1602.9706 1631.1882 1686.2020 2991.8508 3050.2396 3129.2382 3140.7713 3170.7814 3173.7040 3527.0769 3531.2636 6.0163 5.9197 8.3754 13.2813 7.3496 6.6449 4.7516 8.1298 4.9019 5.6404 4.1416 7.8985 2.9035 4.5891 3.6669 4.0251 3.8404 2.0419 2.6422 5.5411 3.9244 1.2627 3.2004 10.8839 4.0780 1.8614 1.2652 2.7430 1.3600 1.3778 2.6847 4.1061 2.9343 4.3200 2.7512 1.3394 2.0258 1.1242 2.7829 1.1942 1.9817 1.3460 1.6354 5.2277 2.3216 1.2668 1.8764 1.7409 7.2931 6.1335 9.5362 10.3389 1.0607 1.1011 1.0901 1.0896 1.0952 1.0962 1.0664 1.0767 0.0006 0.0031 0.0078 0.0212 0.0499 0.1138 0.1288 0.2305 0.2283 0.3377 0.3021 0.7162 0.2863 0.4833 0.4423 0.5412 0.6702 0.4493 0.5996 1.2850 0.9592 0.3610 0.9738 3.7653 1.4734 0.7453 0.5166 1.1359 0.7198 0.7612 1.5392 2.4244 1.8195 2.8031 1.8656 0.9766 1.6436 0.9303 2.4113 1.0789 1.9380 1.3354 1.7419 5.8873 2.6825 1.6105 2.4259 2.2673 10.8505 9.2856 14.9497 17.3199 5.5941 6.0359 6.2892 6.3330 6.4873 6.5057 7.8161 7.9102 4.6803 4.8065 1.0084 1.0317 1.3327 1.1118 0.9226 2.5877 1.0124 5.1059 5.3301 16.0610 0.0687 3.7745 2.5545 27.0788 20.7288 145.6538 81.4798 4.2542 21.1978 96.9553 10.4003 3.1440 13.7845 69.1252 4.0453 24.0318 2.3489 0.5846 38.1488 44.7455 198.6631 11.9659 40.9971 17.2974 30.3193 0.2480 1.8493 38.9129 10.6566 4.2695 5.3778 3.5226 13.1548 74.4947 21.4771 207.8461 2.0208 7.9800 215.9750 220.3087 28.5014 10.6936 10.6641 5.7276 5.7605 0.2983 51.0332 28.8221 17 8 8 8 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