Gaussian 09 GINC-KIMIK2025 CBGUSER 000097529 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 241.58629999999988 0 1 AuxInfo=1/0/N:17,16,14,13,12,15,8,6,10,7,11,9,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:27ClO1O1ONC3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHH/rB:;;;;;s5;s6;s2s6s7;s1s7;s3s8s10;s5;s6;s8;s4s12;s13;s14s16;s5;s12;s12;s13;s14;s15;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6543.inp" -scrdir="/scratch/" chk=000097529.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000097529 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 35 16 16 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 15.9949146 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 0 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 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 R27 R28 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 10 12 12 12 13 13 14 14 15 15 16 16 17 10 9 11 15 27 7 12 18 8 9 13 9 10 11 14 11 15 19 20 16 21 17 22 23 24 17 25 26 1.7342 1.2271 1.2255 1.4216 0.9725 1.3672 1.4383 1.0186 1.3938 1.4754 1.4008 1.4934 1.3419 1.473 1.4004 1.4842 1.5204 1.0968 1.0934 1.3952 1.0867 1.395 1.0868 1.0943 1.0945 1.3929 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 15 7 7 12 8 8 9 5 5 9 6 6 11 2 2 6 1 1 7 3 3 8 5 5 5 15 15 19 6 6 16 8 8 17 4 4 4 12 12 23 13 13 17 14 14 16 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 27 12 18 18 9 13 13 9 10 10 11 14 14 6 7 7 7 11 11 8 10 10 15 19 20 19 20 20 16 21 21 17 22 22 12 23 24 23 24 24 17 25 25 16 26 26 107.6007 123.2863 112.6763 113.0897 120.7142 119.8147 119.471 114.9759 125.4592 119.5649 120.4398 119.978 119.5822 120.2584 121.1396 118.602 121.1284 115.5986 123.273 120.539 122.055 117.406 110.674 108.8439 112.2469 109.38 108.0639 107.5526 120.0826 121.3218 118.5956 120.0301 121.3233 118.6466 108.7419 108.7384 108.1275 111.1999 111.2948 108.6567 120.0546 119.9639 119.9816 120.04 119.9715 119.9885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 27 27 27 12 12 18 18 7 7 7 18 18 18 9 9 13 13 8 8 13 13 8 8 9 9 5 5 10 10 5 5 9 9 6 6 14 14 6 6 11 11 1 1 7 7 5 5 5 19 19 19 20 20 20 6 6 21 21 8 8 22 22 13 13 25 25 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 7 7 7 7 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 12 23 24 9 10 9 10 15 19 20 15 19 20 11 14 11 14 2 7 2 7 16 21 16 21 2 6 2 6 1 11 1 11 3 10 3 10 17 22 17 22 3 8 3 8 4 23 24 4 23 24 4 23 24 17 25 17 25 16 26 16 26 14 26 14 26 -60.6427 60.5785 178.3859 61.596 -118.407 -156.8901 23.1068 -178.2271 61.5384 -57.4014 40.3981 -79.8364 161.2238 -0.0171 179.993 179.9921 0.0022 179.9857 0.0192 -0.0235 -179.9899 0.005 179.993 -179.9859 0.0021 0.0256 179.9917 -179.9715 -0.0054 -0.0098 179.993 179.987 -0.0102 -179.9801 0.0019 0.0097 179.9918 -0.0065 179.993 -179.9964 0.0031 -0.0032 -179.985 179.9941 0.0124 -60.7387 179.561 58.266 59.175 -60.5253 178.1797 175.9828 56.2825 -65.0125 -0.008 -179.9996 -179.9964 0.0121 0.0034 -179.9975 -179.9961 0.003 0.0038 -179.9953 179.9954 -0.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 162 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 7104 LenP2D= 23441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.36D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00363 0.00404 0.00823 0.01132 0.01208 0.01376 0.01643 0.01723 0.01847 0.01901 0.02029 0.02107 0.02116 0.02119 0.02154 0.02164 0.02172 0.02183 0.04306 0.04556 0.04918 0.05268 0.05575 0.06016 0.08800 0.11626 0.12410 0.14015 0.15794 0.15967 0.16000 0.16004 0.16008 0.16761 0.21785 0.22000 0.22323 0.22595 0.22755 0.23694 0.24523 0.24968 0.25003 0.25111 0.25182 0.26483 0.28710 0.30448 0.32034 0.33541 0.34138 0.34324 0.34346 0.34462 0.34669 0.35175 0.35189 0.35240 0.35265 0.35730 0.39171 0.41300 0.41867 0.43429 0.44392 0.45472 0.46010 0.46554 0.47126 0.49419 0.52814 0.56974 0.65523 0.89726 0.92653 RFO step: Lambda=-4.44961407D-07. 1 2 3 0.00163211 0.00000159 0.00000000 0.00000280 0.00000258 0.00000258 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 R27 R28 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 A44 A45 A46 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.44343 2.40446 2.41175 2.78693 1.87254 2.59012 2.78391 1.94833 2.68655 2.81125 2.67888 2.85811 2.64940 2.84655 2.66879 2.75246 2.91008 2.09758 2.08117 2.66380 2.06826 2.66887 2.06790 2.09374 2.08262 2.67776 2.06909 2.06980 1.91649 2.26879 2.02975 1.98063 2.11334 2.09328 2.07655 2.09667 2.11992 2.06654 2.11564 2.09047 2.07706 2.11962 2.10473 2.05875 2.06128 2.03200 2.18988 2.10660 2.15553 2.02104 1.88217 1.92983 1.93630 1.93309 1.92470 1.85841 2.09568 2.06733 2.12018 2.09615 2.06013 2.12691 1.94793 1.95113 1.81578 1.91527 1.92893 1.90245 2.09283 2.09528 2.09508 2.09797 2.09186 2.09336 -1.25628 0.89633 2.94671 -0.00144 -3.13109 3.03647 -0.09319 -2.84936 1.31797 -0.73990 0.39358 -1.72228 2.50304 0.00195 3.13787 -3.13554 0.00039 -3.09241 0.03554 0.04511 -3.11013 -0.00274 3.13818 -3.14031 0.00061 -0.05545 3.09967 3.07457 -0.05350 0.01585 -3.11727 -3.11400 0.03606 3.12573 -0.02127 -0.01024 3.12595 0.00240 -3.13815 3.13845 -0.00210 0.00414 -3.13188 3.13739 0.00137 -0.86163 -3.03446 1.15012 1.25220 -0.92063 -3.01924 -2.97832 1.13203 -0.96658 0.00230 -3.13967 -3.13860 0.00261 -0.00285 3.14006 3.13766 -0.00261 0.00049 3.14076 -3.14072 -0.00045 -0.00001 -0.00014 -0.00018 0.00005 -0.00004 -0.00016 -0.00002 -0.00002 -0.00007 -0.00002 -0.00001 0.00007 -0.00005 0.00000 -0.00003 -0.00004 -0.00006 0.00002 -0.00005 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00017 -0.00005 -0.00012 0.00002 0.00000 -0.00003 0.00015 -0.00003 -0.00012 -0.00005 0.00003 0.00002 -0.00011 0.00006 0.00005 -0.00005 -0.00004 0.00009 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00006 -0.00003 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00004 -0.00005 -0.00001 0.00001 0.00004 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00004 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00008 -0.00001 -0.00004 -0.00009 -0.00027 0.00011 -0.00003 -0.00004 -0.00009 0.00002 -0.00009 -0.00019 0.00006 0.00002 0.00008 -0.00011 -0.00009 -0.00011 -0.00009 -0.00001 -0.00008 -0.00003 -0.00004 -0.00005 0.00003 -0.00001 -0.00001 -0.00015 -0.00007 0.00002 0.00001 -0.00003 0.00004 -0.00001 0.00014 0.00000 -0.00015 -0.00010 -0.00002 0.00012 -0.00004 -0.00011 0.00014 -0.00031 0.00025 0.00005 -0.00006 0.00003 0.00002 -0.00011 -0.00005 0.00004 0.00001 0.00019 -0.00008 -0.00005 0.00016 -0.00011 -0.00002 0.00010 -0.00007 -0.00034 -0.00001 -0.00001 0.00029 0.00008 -0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00131 0.00143 0.00139 -0.00130 -0.00096 -0.00127 -0.00093 -0.00007 0.00002 0.00012 -0.00010 -0.00001 0.00009 0.00034 0.00006 0.00020 -0.00007 0.00069 0.00047 0.00082 0.00060 0.00014 0.00006 0.00001 -0.00007 -0.00116 -0.00094 -0.00149 -0.00127 0.00001 0.00101 0.00034 0.00134 -0.00054 -0.00035 -0.00027 -0.00008 0.00000 0.00000 -0.00027 -0.00027 0.00065 0.00046 -0.00034 -0.00053 -0.00080 -0.00075 -0.00096 -0.00092 -0.00087 -0.00109 -0.00089 -0.00084 -0.00106 -0.00014 -0.00018 -0.00005 -0.00009 0.00001 -0.00007 0.00000 -0.00007 0.00006 0.00014 0.00010 0.00018 0.00007 -0.00006 -0.00014 0.00016 0.00002 -0.00004 0.00004 -0.00003 -0.00011 0.00001 -0.00003 0.00020 0.00009 -0.00006 -0.00007 -0.00019 -0.00017 0.00012 0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00003 0.00005 0.00002 0.00001 0.00001 -0.00018 0.00025 0.00005 -0.00033 0.00006 -0.00003 -0.00004 0.00004 0.00032 -0.00037 -0.00009 0.00010 -0.00001 -0.00020 0.00013 0.00008 0.00017 -0.00041 0.00024 0.00004 -0.00006 0.00002 0.00002 -0.00007 -0.00007 -0.00015 0.00045 -0.00017 -0.00003 0.00012 -0.00010 -0.00004 0.00017 -0.00012 0.00004 -0.00023 -0.00006 0.00008 0.00019 -0.00003 0.00001 0.00006 -0.00007 -0.00002 0.00005 -0.00003 0.00257 0.00255 0.00236 0.00021 0.00068 -0.00013 0.00033 0.00034 0.00056 0.00086 0.00066 0.00088 0.00118 0.00002 0.00004 0.00017 0.00019 -0.00022 0.00065 -0.00038 0.00049 -0.00027 -0.00004 -0.00011 0.00011 0.00012 -0.00075 -0.00033 -0.00119 0.00095 0.00071 0.00140 0.00116 -0.00010 -0.00013 -0.00012 -0.00015 0.00004 -0.00004 0.00006 -0.00002 -0.00077 -0.00073 -0.00053 -0.00050 -0.00098 -0.00078 -0.00091 -0.00114 -0.00094 -0.00108 -0.00117 -0.00097 -0.00110 0.00011 0.00003 -0.00012 -0.00020 -0.00019 -0.00004 -0.00011 0.00004 0.00011 -0.00003 0.00020 0.00005 0.00011 -0.00014 -0.00015 0.00012 -0.00007 -0.00031 0.00015 -0.00006 -0.00015 -0.00008 0.00000 0.00011 -0.00010 0.00000 -0.00004 -0.00012 -0.00028 0.00002 -0.00009 -0.00004 -0.00004 -0.00009 -0.00003 -0.00007 -0.00001 0.00005 -0.00001 -0.00001 -0.00034 0.00020 0.00009 -0.00031 0.00003 0.00002 -0.00005 0.00018 0.00032 -0.00051 -0.00019 0.00009 0.00011 -0.00024 0.00002 0.00023 -0.00014 -0.00016 0.00029 -0.00002 -0.00002 0.00004 -0.00010 -0.00012 -0.00003 -0.00014 0.00064 -0.00025 -0.00007 0.00028 -0.00021 -0.00007 0.00027 -0.00020 -0.00030 -0.00024 -0.00007 0.00037 0.00027 -0.00005 0.00003 0.00005 -0.00007 0.00001 0.00004 -0.00005 0.00389 0.00398 0.00376 -0.00108 -0.00028 -0.00140 -0.00059 0.00028 0.00058 0.00098 0.00057 0.00087 0.00127 0.00036 0.00010 0.00037 0.00012 0.00047 0.00112 0.00045 0.00110 -0.00013 0.00002 -0.00011 0.00004 -0.00104 -0.00169 -0.00182 -0.00247 0.00095 0.00172 0.00174 0.00251 -0.00064 -0.00048 -0.00039 -0.00023 0.00003 -0.00004 -0.00022 -0.00029 -0.00011 -0.00028 -0.00087 -0.00103 -0.00177 -0.00153 -0.00187 -0.00206 -0.00182 -0.00216 -0.00206 -0.00181 -0.00216 -0.00002 -0.00015 -0.00017 -0.00030 -0.00018 -0.00011 -0.00011 -0.00004 0.00018 0.00011 0.00030 0.00023 3.44354 2.40432 2.41160 2.78705 1.87247 2.58981 2.78406 1.94827 2.68640 2.81117 2.67887 2.85822 2.64929 2.84655 2.66875 2.75235 2.90980 2.09761 2.08108 2.66375 2.06822 2.66878 2.06787 2.09367 2.08261 2.67781 2.06909 2.06979 1.91616 2.26898 2.02984 1.98032 2.11337 2.09330 2.07651 2.09685 2.12025 2.06603 2.11545 2.09055 2.07717 2.11938 2.10475 2.05898 2.06114 2.03184 2.19017 2.10658 2.15551 2.02108 1.88208 1.92971 1.93626 1.93295 1.92534 1.85816 2.09561 2.06761 2.11997 2.09608 2.06039 2.12671 1.94764 1.95089 1.81571 1.91564 1.92920 1.90240 2.09285 2.09532 2.09501 2.09797 2.09190 2.09331 -1.25239 0.90031 2.95047 -0.00252 -3.13137 3.03507 -0.09378 -2.84908 1.31855 -0.73892 0.39414 -1.72141 2.50431 0.00230 3.13797 -3.13516 0.00051 -3.09195 0.03666 0.04556 -3.10902 -0.00287 3.13820 -3.14042 0.00065 -0.05649 3.09798 3.07275 -0.05596 0.01681 -3.11555 -3.11226 0.03856 3.12509 -0.02175 -0.01063 3.12572 0.00244 -3.13819 3.13824 -0.00239 0.00403 -3.13215 3.13652 0.00034 -0.86340 -3.03599 1.14824 1.25014 -0.92245 -3.02141 -2.98038 1.13022 -0.96874 0.00228 -3.13981 -3.13877 0.00232 -0.00304 3.13995 3.13755 -0.00265 0.00067 3.14087 -3.14042 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000043 0.007850 0.001632 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.391792e-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 R23 R24 R25 R26 R27 R28 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 10 12 12 12 13 13 14 14 15 15 16 16 17 10 9 11 15 27 7 12 18 8 9 13 9 10 11 14 11 15 19 20 16 21 17 22 23 24 17 25 26 1.8222 1.2724 1.2762 1.4748 0.9909 1.3706 1.4732 1.031 1.4217 1.4876 1.4176 1.5124 1.402 1.5063 1.4123 1.4565 1.5399 1.11 1.1013 1.4096 1.0945 1.4123 1.0943 1.108 1.1021 1.417 1.0949 1.0953 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A44 A45 A46 15 7 7 12 8 8 9 5 5 9 6 6 11 2 2 6 1 1 7 3 3 8 5 5 5 15 15 19 6 6 16 8 8 17 4 4 4 12 12 23 13 13 17 14 14 16 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 27 12 18 18 9 13 13 9 10 10 11 14 14 6 7 7 7 11 11 8 10 10 15 19 20 19 20 20 16 21 21 17 22 22 12 23 24 23 24 24 17 25 25 16 26 26 109.807 129.9919 116.296 113.4815 121.0854 119.9363 118.9778 120.1301 121.4626 118.4038 121.2173 119.775 119.007 121.4453 120.5923 117.9577 118.1025 116.4252 125.4707 120.6994 123.5027 115.7972 107.8405 110.5713 110.9415 110.7578 110.2772 106.4792 120.0734 118.4494 121.4772 120.1003 118.0366 121.863 111.6083 111.7916 104.0367 109.7367 110.5194 109.0024 119.9101 120.0506 120.0393 120.2046 119.8547 119.9407 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 27 27 27 12 12 18 18 7 7 7 18 18 18 9 9 13 13 8 8 13 13 8 8 9 9 5 5 10 10 5 5 9 9 6 6 14 14 6 6 11 11 1 1 7 7 5 5 5 19 19 19 20 20 20 6 6 21 21 8 8 22 22 13 13 25 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 15 15 15 7 7 7 7 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 12 23 24 9 10 9 10 15 19 20 15 19 20 11 14 11 14 2 7 2 7 16 21 16 21 2 6 2 6 1 11 1 11 3 10 3 10 17 22 17 22 3 8 3 8 4 23 24 4 23 24 4 23 24 17 25 17 25 16 26 16 26 14 26 14 -71.9793 51.356 168.8343 -0.0823 -179.3985 173.9769 -5.3394 -163.2562 75.5142 -42.3931 22.5504 -98.6793 143.4134 0.1115 179.7867 -179.653 0.0222 -177.1821 2.0362 2.5846 -178.1971 -0.1572 179.8046 -179.9267 0.0351 -3.177 177.5978 176.16 -3.0653 0.9084 -178.6063 -178.4193 2.066 179.091 -1.2186 -0.5867 179.1037 0.1376 -179.8029 179.8201 -0.1205 0.2374 -179.4433 179.7594 0.0787 -49.3677 -173.8618 65.8968 71.7457 -52.7485 -172.9899 -170.6453 64.8605 -55.3809 0.1319 -179.8897 -179.8286 0.1497 -0.1635 179.9124 179.7747 -0.1494 0.0282 179.9523 -179.9501 -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|-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 0 0 241.58629999999988 AuxInfo=1/0/N:17,16,14,13,12,15,8,6,10,7,11,9,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:27ClO1O1ONC3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHH/rB:;;;;;s5;s6;s2s6s7;s1s7;s3s8s10;s5;s6;s8;s4s12;s13;s14s16;s5;s12;s12;s13;s14;s15;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.058901 0.000000 2.931315 5.346255 0.000000 4.470286 5.158475 7.041696 0.000000 3.054153 2.711862 4.780042 2.833287 0.000000 4.596022 2.346723 3.597983 6.551020 3.759800 0.000000 2.685904 2.373070 3.593030 4.125438 1.367207 2.552734 0.000000 4.089365 3.601534 2.346530 6.996690 4.266726 1.393804 2.904368 0.000000 4.074257 1.227132 4.119146 5.173040 2.413240 1.475356 1.493399 2.493985 0.000000 1.734155 3.563989 2.373897 4.794202 2.408050 2.864668 1.341923 2.526892 2.451246 0.000000 2.726571 4.120738 1.225517 6.265671 3.773896 2.488532 2.487755 1.473015 2.893630 1.484184 0.000000 4.094871 2.963802 5.837815 2.391986 1.438350 4.475351 2.469140 5.162843 3.081901 3.536327 4.819298 0.000000 5.996835 2.787460 4.763206 7.633891 4.897473 1.400816 3.833507 2.417952 2.484457 4.265073 3.771365 5.422211 0.000000 5.209432 4.765329 2.791804 8.386672 5.667124 2.419604 4.304470 1.400422 3.776726 3.812751 2.483484 6.530628 2.790031 0.000000 4.930058 4.135366 7.089280 1.421583 2.434087 5.875619 3.742756 6.573246 4.427467 4.739851 6.131819 1.520441 6.782769 7.960476 0.000000 6.806122 4.181679 4.995475 8.920568 6.151954 2.422455 4.975175 2.793167 3.767654 5.128980 4.266132 6.733517 1.395230 2.414903 8.130062 0.000000 6.474451 4.994493 4.185634 9.251919 6.473520 2.795000 5.163948 2.421284 4.270274 4.948012 3.765467 7.207999 2.415270 1.395010 8.646792 1.392917 0.000000 2.620704 3.677612 4.871809 2.425289 1.018603 4.516719 1.995144 4.805993 3.281887 2.575206 4.042040 2.062899 5.736632 6.187871 2.551499 6.931189 7.122374 0.000000 3.936061 3.599856 5.676833 2.633693 2.071450 4.719340 2.778415 5.227550 3.505277 3.552891 4.770030 1.096799 5.720112 6.543935 2.149755 6.939701 7.294123 2.533254 0.000000 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51.5349 -1.5686 -12.4469 1.0381 -1.0806 -4466.7577 -1807.4508 -156.9634 107.5418 -208.8536 -17.1374 0.0124 -2.2660 12.8507 -940.3651 -762.8046 -311.6020 21.9701 -5.0908 31.8440 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 0 0 241.58629999999988 AuxInfo=1/0/N:17,16,14,13,12,15,8,6,10,7,11,9,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:27ClO1O1ONC3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHH/rB:;;;;;s5;s6;s2s6s7;s1s7;s3s8s10;s5;s6;s8;s4s12;s13;s14s16;s5;s12;s12;s13;s14;s15;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.193934 0.000000 3.025639 5.517879 0.000000 4.442108 5.191619 7.118000 0.000000 3.007905 2.850133 4.827367 2.786653 0.000000 4.700639 2.409774 3.705399 6.593770 3.826542 0.000000 2.773579 2.421822 3.703306 4.127219 1.370630 2.571046 0.000000 4.179938 3.691423 2.420904 7.038827 4.303894 1.421661 2.933483 0.000000 4.184228 1.272383 4.246587 5.206086 2.499455 1.487649 1.512447 2.533410 0.000000 1.822183 3.661591 2.408827 4.844739 2.418715 2.878735 1.402000 2.510014 2.504081 0.000000 2.793590 4.242009 1.276244 6.298480 3.784685 2.551461 2.541080 1.506330 2.970501 1.456541 0.000000 4.438020 2.773990 6.231611 2.493816 1.473184 4.564180 2.577650 5.368784 3.081839 3.834163 5.114304 0.000000 6.118228 2.842907 4.878291 7.699836 4.998736 1.417601 3.866398 2.458084 2.503215 4.296271 3.847160 5.461068 0.000000 5.308582 4.860022 2.846084 8.444483 5.715810 2.451468 4.345525 1.412264 3.821979 3.803289 2.515289 6.759409 2.830420 0.000000 4.874864 4.276146 7.177635 1.474781 2.435526 5.989280 3.766310 6.663873 4.532998 4.793411 6.188986 1.539948 6.939801 8.068543 0.000000 6.934504 4.251769 5.099318 8.999977 6.253167 2.449353 5.020241 2.833463 3.801197 5.156535 4.339625 6.831060 1.409621 2.452782 8.295394 0.000000 6.590740 5.083524 4.257961 9.327239 6.552186 2.826573 5.211218 2.447383 4.314052 4.957331 3.817837 7.388427 2.446828 1.412304 8.790599 1.417011 0.000000 2.467959 3.872552 4.874408 2.273516 1.031014 4.617467 2.047848 4.852317 3.414778 2.575371 4.031184 2.107999 5.879885 6.241201 2.456090 7.066585 7.218774 0.000000 4.966553 2.801877 6.625983 2.863317 2.133425 4.746125 3.027654 5.636242 3.297840 4.288068 5.490324 1.109994 5.526214 6.992470 2.194349 6.902963 7.538128 2.727991 0.000000 5.073249 2.312130 6.499870 3.437635 2.131411 4.332822 2.848689 5.316424 2.899197 4.194794 5.312132 1.101309 5.031247 6.645829 2.181704 6.418483 7.114663 2.949864 1.771583 0.000000 6.707571 2.494503 5.832044 7.647423 5.100838 2.164653 4.183237 3.439360 2.681244 4.906750 4.714106 5.260679 1.094478 3.924610 6.746449 2.189997 3.449149 6.068849 5.237422 4.696299 0.000000 5.343972 5.809962 2.483189 8.930517 6.293809 3.430730 4.945032 2.155168 4.686511 4.120076 2.680211 7.468297 3.924359 1.094284 8.689779 3.456179 2.196300 6.675514 7.742393 7.446924 5.018305 0.000000 5.966506 4.725423 8.207579 2.148425 3.399650 6.708666 4.679386 7.521998 5.227087 5.806208 7.170656 2.179765 7.515036 8.914279 1.107959 8.906340 9.529508 3.523528 2.485771 2.551474 7.174577 9.601757 0.000000 4.843939 4.647246 7.154482 2.044006 2.739093 6.166062 3.960652 6.755376 4.788110 4.861617 6.225711 2.185357 7.144048 8.132826 1.102073 8.455442 8.890224 2.680723 3.106454 2.499505 7.007180 8.708897 1.799251 0.000000 8.014343 4.912193 6.170741 9.874412 7.168442 3.442130 5.994911 3.928374 4.677089 6.224325 5.434496 7.609284 2.175235 3.443985 9.088236 1.094917 2.181770 8.029120 7.624737 7.109063 2.529449 4.364536 9.616211 9.264741 0.000000 7.483538 6.156412 4.912323 10.399845 7.628137 3.921863 6.278062 3.438470 5.409324 5.931465 4.690095 8.483228 3.438570 2.175856 9.879953 2.181016 1.095290 8.266632 8.626109 8.200818 4.357339 2.535289 10.623381 9.961132 2.511783 0.000000 4.906505 5.367087 7.502111 0.990903 3.207041 6.861297 4.490563 7.355129 5.468927 5.244971 6.667882 2.783229 7.916575 8.751693 2.036478 9.226090 9.595272 2.787610 2.755421 3.792750 7.818060 9.260517 2.380401 2.878458 10.072847 10.667694 0.000000 0.6995400 0.2783902 0.2006426 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= 190 190 190 190 190 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 7074 LenP2D= 23228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.47D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1202.38373650683 -1201.88976188308 0.493974623749 -1202.39756322104 -0.507801337962 -1202.61687360243 -0.219310381386 -1202.62931567775 -0.012442075321 -1202.69611483080 -0.066799153048 -1202.70154979410 -0.005434963299 -1202.70267043866 -0.001120644566 -1202.70284719619 -0.000176757522 -1202.70286083950 -0.000013643311 -1202.70286216302 -0.000001323526 -1202.70290433936 -0.000042176337 -1202.70290440748 -0.000000068122 -1202.70290411570 0.000000291780 -1202.70290452216 -0.000000406461 -1202.70290455874 -0.000000036574 -1202.70290456050 -0.000000001766 -1202.70290456061 -0.000000000111 -1202.70290456060 0.000000000015 -1202.70290456059 0.000000000006 -1202.70290456 20 1.199267977838e+03 -5.379267961783e+03 1.701656294889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.16161467e-01 -1.13309170e+00 8.96233187e-01 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 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.022631414 0.028691789 -0.000409053 -0.024733433 -0.054717237 -0.005773374 0.019801285 0.062104819 0.006646024 -0.017604050 0.023249726 -0.022475410 -0.006693302 0.015698746 -0.020639310 -0.002517765 -0.008028123 -0.000555735 -0.002860953 -0.040940540 0.005737174 0.004175819 0.003962349 0.001100837 0.022769092 0.035386936 0.007795696 0.037215020 0.014806502 -0.001772389 -0.023541728 -0.037936763 -0.009234693 -0.004788245 -0.025428180 0.006730071 0.001641593 -0.011528727 -0.000188224 0.007756982 0.008293073 0.001009352 0.008321691 -0.013426221 0.004184416 0.003357439 -0.011806179 -0.000305543 0.010250265 0.005536258 0.001184991 -0.010304531 0.006111121 0.000375701 -0.002432881 0.003200981 0.013055351 0.007085238 -0.003676640 -0.001121518 -0.006924574 -0.002718051 -0.000783862 -0.003749885 0.006582997 0.000016527 0.000010110 -0.011051383 0.006743631 0.000006084 0.000481693 -0.004901600 0.003600966 -0.005040318 -0.000079307 0.005951052 0.001367612 0.000542537 -0.003159875 0.010823759 0.013117710 0.062104819 0.016213016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1202.73466643527 -1202.73469557607 -0.000029140800 -1202.73468609429 0.000009481782 -1202.73469603681 -0.000009942527 -1202.73469638411 -0.000000347294 -1202.73469640328 -0.000000019169 -1202.73469641552 -0.000000012247 -1202.73469641566 -0.000000000132 -1202.73469641577 -0.000000000112 -1202.73469641577 0.000000000003 -1202.73469642 10 1.197933848941e+03 -5.332733122169e+03 1.679376102305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S 0.74384 1.22401 0.97489 1.00983 1.09146 0.92779 1.79487 1.79026 1.80203 0.22772 0.22822 0.22785 0.82527 0.76482 0.90900 0.78591 0.71321 0.96435 1.13254 0.85913 0.97507 0.87889 1.31458 1.08416 0.96378 0.39886 0.25096 0.35362 1.13256 0.85911 0.97855 0.86955 1.30298 1.08136 0.96977 0.40508 0.24507 0.35478 1.13237 0.85950 0.94730 0.90855 1.30223 1.09374 1.03621 0.52157 0.38593 0.25987 1.15910 0.83118 0.81840 0.74397 0.96336 0.99649 1.15319 0.09555 0.18235 0.44318 1.17431 0.81375 0.75067 0.48189 0.89779 0.92603 0.79783 -0.16048 -0.23720 0.21876 1.17439 0.81389 0.76488 0.29688 0.85145 0.92633 0.79338 -0.04132 -0.33751 0.17032 1.17437 0.81373 0.75533 0.48934 0.92666 0.90410 0.77017 -0.05475 -0.27664 0.20621 1.17458 0.81366 0.78923 0.38810 0.93297 0.85018 0.69869 0.18985 0.11364 0.18131 1.17439 0.81383 0.72472 0.81455 0.85604 0.80759 0.89755 0.25682 0.00384 0.28656 1.17450 0.81378 0.78318 0.29740 0.90968 0.87155 0.72923 0.16619 0.06035 0.18055 1.17430 0.81426 0.73686 0.61595 0.85412 0.83898 0.94951 0.03708 0.10750 0.21558 1.17439 0.81398 0.75631 0.55892 0.92482 0.94840 0.73454 0.06036 0.18728 0.21561 1.17438 0.81398 0.75598 0.56217 0.91430 0.95972 0.73724 0.06179 0.17972 0.21405 1.17441 0.81422 0.74099 0.63177 0.87564 0.78539 0.92361 0.10804 0.10957 0.20197 1.17442 0.81413 0.75632 0.53559 0.92687 0.92752 0.74928 0.04550 0.06878 0.23358 1.17444 0.81412 0.75893 0.53784 0.94918 0.91022 0.73549 0.15330 -0.04169 0.22994 0.47633 0.17987 0.51073 0.25911 0.50700 0.23189 0.51072 0.20073 0.50873 0.19465 0.51342 0.27609 0.51385 0.24654 0.51487 0.24460 0.51472 0.24393 0.48699 0.16490 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 26 27 Cl O O O N C C C C C C C C C C C C H H H H H H H H H H -0.005322 -0.211592 -0.198834 -0.447273 -0.386763 0.336627 0.587317 0.291481 -0.132198 -0.635891 0.013583 -0.344139 -0.374612 -0.373329 -0.365620 -0.231989 -0.221776 0.343801 0.230159 0.261112 0.288554 0.296624 0.210488 0.239606 0.240531 0.241346 0.348110 0.00000 -4.78670389e-01 -2.01021827e+00 5.80566653e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2167 -5.1095 1.4757 5.4557 -80.8027 -118.7397 -103.5395 1.8907 -6.2891 2.6467 20.2245 -17.7124 -2.5122 1.8907 -6.2891 2.6467 82.2838 -106.2623 -10.4192 8.7441 -82.7113 34.1483 -13.3057 -18.3916 -0.3752 -2.8928 -4236.9615 -1912.9382 -166.2151 264.0085 -177.6046 -5.5628 134.4274 16.3410 115.4207 -1006.0652 -742.8984 -333.6440 29.8410 31.9309 35.7046 0 -1202.7346964 9.789E-9 7.538E-5 15.036456,-13.1687207,-1.8677353,1.4056544,-4.6758041,1.9677674 C01 [X(C12H10Cl1N1O3)] -0.4786704 -2.0102183 0.5805667 @ 0.000010572 -0.000009150 0.000013710 0.000116022 0.000097991 -0.000057970 -0.000064911 -0.000166771 0.000030883 -0.000083465 0.000027356 0.000066407 0.000244303 -0.000018553 -0.000007524 0.000010423 0.000045824 -0.000047036 -0.000333974 0.000062861 -0.000090807 0.000060390 -0.000081478 0.000009482 0.000010560 -0.000038414 0.000161495 0.000106551 -0.000089851 0.000060402 -0.000003702 0.000167202 -0.000070374 -0.000146372 0.000061414 -0.000167589 -0.000062966 -0.000002293 0.000006976 -0.000057568 0.000013058 0.000011978 0.000109755 -0.000071946 0.000014384 -0.000026360 -0.000031949 -0.000000806 0.000000864 0.000038325 -0.000011263 -0.000012812 -0.000032578 0.000020304 0.000004786 -0.000008686 0.000019871 0.000010105 0.000014674 0.000097412 0.000040615 -0.000005319 -0.000009490 0.000035641 -0.000029791 -0.000000620 -0.000021485 0.000044546 -0.000026077 -0.000007855 0.000010633 0.000001293 0.000002299 0.000003738 0.000009863 -0.000002951 -0.000013141 -0.000003737 0.000061534 0.000012297 -0.000031167 241.58629999999988 AuxInfo=1/0/N:17,16,14,13,12,15,8,6,10,7,11,9,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:27ClO1O1ONC3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHH/rB:;;;;;s5;s6;s2s6s7;s1s7;s3s8s10;s5;s6;s8;s4s12;s13;s14s16;s5;s12;s12;s13;s14;s15;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000097529 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H10ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.58629999999988 0 1 AuxInfo=1/0/N:17,16,14,13,12,15,8,6,10,7,11,9,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:27ClO1O1ONC3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHH/rB:;;;;;s5;s6;s2s6s7;s1s7;s3s8s10;s5;s6;s8;s4s12;s13;s14s16;s5;s12;s12;s13;s14;s15;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24753.inp" -scrdir="/scratch/" chk=000097529-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000097529 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 35 16 16 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 15.9949146 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 0 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 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| 0.000347 0.000083 0.032887 0.009829 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.147246e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1252.6885019062 198 460 198 65 65 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 27 27 27 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 0 0 241.58629999999988 AuxInfo=1/0/N:17,16,14,13,12,15,8,6,10,7,11,9,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:27ClO1O1ONC3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHH/rB:;;;;;s5;s6;s2s6s7;s1s7;s3s8s10;s5;s6;s8;s4s12;s13;s14s16;s5;s12;s12;s13;s14;s15;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.193934 0.000000 3.025640 5.517878 0.000000 4.442108 5.191620 7.118000 0.000000 3.007904 2.850133 4.827367 2.786652 0.000000 4.700639 2.409773 3.705399 6.593770 3.826542 0.000000 2.773579 2.421822 3.703306 4.127219 1.370630 2.571046 0.000000 4.179938 3.691422 2.420904 7.038827 4.303895 1.421660 2.933483 0.000000 4.184228 1.272383 4.246587 5.206086 2.499455 1.487650 1.512446 2.533410 0.000000 1.822183 3.661591 2.408827 4.844739 2.418716 2.878734 1.402000 2.510013 2.504081 0.000000 2.793591 4.242009 1.276243 6.298480 3.784685 2.551461 2.541080 1.506330 2.970501 1.456541 0.000000 4.438020 2.773991 6.231611 2.493815 1.473184 4.564180 2.577650 5.368784 3.081839 3.834164 5.114305 0.000000 6.118228 2.842907 4.878290 7.699837 4.998736 1.417601 3.866398 2.458083 2.503216 4.296271 3.847159 5.461069 0.000000 5.308582 4.860022 2.846083 8.444483 5.715810 2.451467 4.345525 1.412263 3.821979 3.803288 2.515288 6.759409 2.830419 0.000000 4.874863 4.276147 7.177635 1.474781 2.435526 5.989280 3.766310 6.663874 4.532998 4.793411 6.188986 1.539948 6.939802 8.068544 0.000000 6.934504 4.251768 5.099318 8.999977 6.253167 2.449353 5.020240 2.833462 3.801197 5.156535 4.339624 6.831060 1.409620 2.452782 8.295394 0.000000 6.590740 5.083524 4.257961 9.327239 6.552187 2.826574 5.211218 2.447383 4.314053 4.957331 3.817837 7.388428 2.446828 1.412305 8.790600 1.417011 0.000000 2.467958 3.872553 4.874408 2.273516 1.031014 4.617467 2.047848 4.852317 3.414778 2.575371 4.031184 2.108000 5.879885 6.241200 2.456090 7.066585 7.218775 0.000000 4.966553 2.801877 6.625984 2.863319 2.133425 4.746124 3.027654 5.636242 3.297840 4.288068 5.490325 1.109994 5.526215 6.992470 2.194349 6.902963 7.538129 2.727992 0.000000 5.073249 2.312130 6.499870 3.437636 2.131411 4.332822 2.848689 5.316424 2.899197 4.194794 5.312132 1.101309 5.031247 6.645829 2.181705 6.418482 7.114663 2.949864 1.771583 0.000000 6.707570 2.494502 5.832044 7.647423 5.100838 2.164653 4.183237 3.439360 2.681244 4.906750 4.714106 5.260679 1.094479 3.924610 6.746450 2.189996 3.449149 6.068849 5.237422 4.696298 0.000000 5.343972 5.809961 2.483188 8.930517 6.293809 3.430730 4.945032 2.155168 4.686512 4.120075 2.680211 7.468298 3.924359 1.094284 8.689779 3.456179 2.196300 6.675513 7.742393 7.446924 5.018305 0.000000 5.966505 4.725424 8.207579 2.148425 3.399650 6.708666 4.679386 7.521998 5.227087 5.806208 7.170656 2.179765 7.515037 8.914279 1.107958 8.906340 9.529508 3.523528 2.485772 2.551474 7.174577 9.601757 0.000000 4.843938 4.647246 7.154481 2.044006 2.739092 6.166061 3.960652 6.755376 4.788109 4.861616 6.225710 2.185356 7.144048 8.132826 1.102073 8.455441 8.890223 2.680722 3.106455 2.499505 7.007179 8.708897 1.799251 0.000000 8.014343 4.912193 6.170741 9.874412 7.168442 3.442130 5.994911 3.928374 4.677089 6.224325 5.434496 7.609284 2.175235 3.443986 9.088236 1.094918 2.181770 8.029121 7.624737 7.109063 2.529449 4.364536 9.616212 9.264741 0.000000 7.483537 6.156411 4.912323 10.399845 7.628137 3.921863 6.278062 3.438469 5.409324 5.931464 4.690094 8.483228 3.438569 2.175856 9.879953 2.181016 1.095289 8.266631 8.626109 8.200817 4.357339 2.535289 10.623381 9.961132 2.511782 0.000000 4.906504 5.367087 7.502111 0.990903 3.207041 6.861297 4.490563 7.355128 5.468926 5.244971 6.667882 2.783228 7.916575 8.751692 2.036478 9.226090 9.595272 2.787610 2.755421 3.792750 7.818060 9.260516 2.380401 2.878458 10.072847 10.667693 0.000000 C12H10ClNO3 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 0 0 241.58629999999988 AuxInfo=1/0/N:17,16,14,13,12,15,8,6,10,7,11,9,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:27ClO1O1ONC3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHH/rB:;;;;;s5;s6;s2s6s7;s1s7;s3s8s10;s5;s6;s8;s4s12;s13;s14s16;s5;s12;s12;s13;s14;s15;s15;s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6995401 0.2783902 0.2006426 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= 8001 NPrTT= 40856 LenC2= 7074 LenP2D= 23228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.47D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1202.44590821746 -1201.85136642972 0.594541787739 -1202.28878033286 -0.437413903140 -1200.65297793225 1.635802400616 -1202.67395071357 -2.020972781325 -1202.68559245777 -0.011641744198 -1202.73002204712 -0.044429589355 -1202.73362123335 -0.003599186227 -1202.73459332954 -0.000972096193 -1202.73470799106 -0.000114661517 -1202.73471813278 -0.000010141714 -1202.73472338580 -0.000005253023 -1202.73472489887 -0.000001513069 -1202.73476055270 -0.000035653832 -1202.73476057230 -0.000000019600 -1202.73476040593 0.000000166366 -1202.73476062184 -0.000000215908 -1202.73476076572 -0.000000143879 -1202.73476077024 -0.000000004518 -1202.73476077052 -0.000000000280 -1202.73476077055 -0.000000000032 -1202.73476077056 -0.000000000009 -1202.73476077 22 1.197933549716e+03 -5.332732287436e+03 1.679375475044e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 402653184 MDV= 208439718 LenX= 208439718 LenY= 208400073 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022957. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.03D-14 1.19D-09 XBig12= 1.03D+03 1.80D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.03D-14 1.19D-09 XBig12= 2.88D+02 2.42D+00. 81 vectors produced by pass 2 Test12= 1.03D-14 1.19D-09 XBig12= 1.15D+00 2.30D-01. 81 vectors produced by pass 3 Test12= 1.03D-14 1.19D-09 XBig12= 7.69D-04 2.34D-03. 67 vectors produced by pass 4 Test12= 1.03D-14 1.19D-09 XBig12= 2.45D-07 4.01D-05. 15 vectors produced by pass 5 Test12= 1.03D-14 1.19D-09 XBig12= 3.61D-11 1.08D-06. 2 vectors produced by pass 6 Test12= 1.03D-14 1.19D-09 XBig12= 7.70D-15 8.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 408 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.646 -9.592 196.376 -2.547 1.378 70.925 503.530 -137.234 614.290 -8.414 8.311 109.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1479.100S 2017-06-27T13:52:22.000+02:00 -100.71181 -18.78759 -18.78210 -18.75081 -14.05123 -10.02081 -9.99386 -9.99169 -9.97070 -9.96813 -9.95524 -9.94141 -9.94006 -9.93219 -9.93049 -9.93006 -9.92503 -9.19048 -7.01614 -7.00260 -7.00223 -0.97801 -0.95406 -0.94395 -0.88955 -0.81005 -0.79436 -0.74450 -0.71465 -0.70539 -0.67495 -0.63258 -0.60387 -0.58066 -0.57233 -0.53316 -0.51524 -0.49965 -0.46940 -0.45754 -0.44805 -0.43723 -0.41970 -0.41152 -0.40778 -0.39982 -0.39541 -0.38974 -0.37794 -0.36909 -0.36220 -0.36027 -0.34203 -0.33715 -0.32094 -0.31096 -0.30308 -0.28355 -0.27637 -0.25364 -0.25234 -0.24682 -0.23279 -0.20832 -0.19977 -0.14564 -0.07802 -0.05321 -0.02227 -0.00994 0.01374 0.03364 0.06297 0.08961 0.09660 0.10309 0.11309 0.11677 0.11995 0.12114 0.12649 0.14393 0.15494 0.16289 0.17261 0.17592 0.19026 0.19697 0.20112 0.21584 0.22302 0.23065 0.24632 0.25377 0.25837 0.26392 0.27253 0.28694 0.29042 0.29744 0.30316 0.30649 0.31674 0.32163 0.32766 0.33681 0.34736 0.35125 0.36061 0.36512 0.36999 0.37773 0.38369 0.39971 0.40315 0.41135 0.41468 0.42659 0.43190 0.44022 0.47047 0.47986 0.49160 0.50247 0.51969 0.53307 0.54765 0.55504 0.56601 0.57892 0.58864 0.60454 0.60959 0.63229 0.64890 0.67469 0.68743 0.69847 0.70726 0.73299 0.74766 0.76632 0.77404 0.81151 0.81272 0.83063 0.84115 0.85321 0.86656 0.86974 0.90620 0.92222 0.93996 0.95727 0.97437 0.98901 0.99437 1.01623 1.03138 1.05456 1.06609 1.08940 1.10275 1.12671 1.12883 1.14871 1.17558 1.18253 1.22345 1.26133 1.29645 1.33723 1.45309 1.48395 1.57839 1.64800 1.73377 5.87342 5.90889 5.93719 8.83975 22.21947 22.44597 22.47297 22.54029 22.55971 22.57369 22.58942 22.61755 22.67480 22.69712 22.72639 22.76956 31.50179 41.44021 41.52410 41.56515 217.74381 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 26 27 Cl O O O N C C C C C C C C C C C C H H H H H H H H H H -0.005210 -0.211572 -0.198782 -0.447290 -0.386820 0.336604 0.587653 0.291692 -0.132343 -0.636247 0.013509 -0.343995 -0.374783 -0.373415 -0.365645 -0.231986 -0.221745 0.343809 0.230115 0.261088 0.288616 0.296665 0.210484 0.239611 0.240524 0.241351 0.348111 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 16 17 Cl O O O N C C C C C C C C C C C C -0.005210 -0.211572 -0.198782 -0.099179 -0.043011 0.336604 0.587653 0.291692 -0.132343 -0.636247 0.013509 0.147208 -0.086167 -0.076750 0.084451 0.008538 0.019606 0.00000 4.02470899e-01 -2.09094025e+00 -2.70456977e-01 2.48645660e+02 -9.59164769e+00 1.96375815e+02 -2.54726041e+00 1.37797309e+00 7.09251202e+01 -5.3610 0.0011 0.0014 0.0024 4.7803 11.7092 31.0290 56.4197 65.6136 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 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|A|A|A|A|A|A 30.9436 56.4142 65.6132 91.3113 104.9078 127.9156 159.6999 174.3796 204.5551 260.5661 275.5653 283.7498 319.1378 357.8817 364.3332 375.2998 415.8179 420.2711 439.5145 466.6990 519.9458 537.1017 584.7227 652.6603 681.2403 701.3947 724.6861 752.6434 798.1178 803.3468 835.9462 843.3160 854.6679 901.4211 934.0728 986.9715 995.3159 1011.4234 1013.6132 1034.9680 1040.9126 1082.7400 1097.5973 1151.9972 1171.7922 1172.0478 1223.9773 1237.9541 1269.5826 1297.4004 1321.1910 1330.8364 1375.6353 1391.4598 1400.3171 1437.5964 1451.5812 1462.0796 1467.0872 1470.4588 1523.6478 1544.2747 1577.4180 1601.3873 1608.9724 2966.7140 2997.2541 3083.2241 3096.8960 3137.6897 3152.6954 3163.7033 3173.0145 3407.4591 3562.6039 6.4341 3.9177 8.9608 5.3201 4.1089 4.9957 5.7037 6.5040 8.5612 2.9892 6.7860 5.2038 9.2455 2.0352 1.8442 8.5302 4.8244 4.3584 4.5419 8.9057 4.7179 5.0196 4.4685 5.4102 4.3485 7.1809 2.5277 1.3035 5.5219 1.7075 4.6387 2.7270 3.1219 3.4631 1.7771 4.6433 1.3931 1.6692 1.3607 2.1954 2.3194 2.7638 3.1066 2.1504 1.3460 1.0867 1.3446 2.2592 2.4132 3.0452 1.2835 1.3040 1.1996 6.2921 9.4817 2.3628 1.4803 1.0822 1.1574 2.4865 10.6208 10.5391 5.4944 6.9949 6.6875 1.0707 1.0657 1.0918 1.0999 1.0863 1.0903 1.0946 1.1002 1.0752 1.0663 0.0036 0.0073 0.0227 0.0261 0.0266 0.0482 0.0857 0.1165 0.2111 0.1196 0.3036 0.2469 0.5548 0.1536 0.1442 0.7079 0.4915 0.4536 0.5169 1.1429 0.7515 0.8532 0.9001 1.3578 1.1890 2.0814 0.7821 0.4350 2.0724 0.6493 1.9099 1.1427 1.3436 1.6580 0.9136 2.6649 0.8131 1.0061 0.8236 1.3855 1.4807 1.9090 2.2051 1.6814 1.0889 0.8795 1.1868 2.0399 2.2917 3.0200 1.3200 1.3608 1.3376 7.1777 10.9544 2.8770 1.8377 1.3630 1.4677 3.1677 14.5270 14.8083 8.0549 10.5687 10.2002 5.5523 5.6405 6.1150 6.2155 6.3011 6.3851 6.4549 6.5264 7.3556 7.9741 1.3932 10.3926 1.2362 2.3713 1.6460 0.2525 3.7740 3.5171 2.7730 1.7401 1.3287 0.5136 5.6622 129.4504 92.4827 11.3293 5.0267 10.0519 3.6084 8.9248 17.6869 5.6238 4.2342 7.0347 9.4396 2.0560 89.8463 56.5149 77.8425 39.8365 4.0785 31.9503 5.2627 33.7249 0.1402 53.9531 4.4319 50.2323 0.5472 4.1363 6.6947 0.4894 32.5429 21.6723 36.6744 9.3309 47.7062 98.5198 126.6016 35.0343 14.9909 15.2838 6.3781 161.2031 2.7840 11.5330 12.8392 2.0270 38.2631 5.9294 98.4475 468.5042 243.0353 60.1687 79.1790 31.2260 75.6859 5.0214 26.4566 4.5847 6.0638 1.5296 25.9905 157.5023 9.8650 17 8 8 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 -0.10 -0.01 0.01 -0.29 0.00 0.00 0.02 0.04 0.03 0.34 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 -0.15 0.00 0.00 -0.08 0.00 0.00 -0.02 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.16 -0.07 -0.02 0.18 0.00 0.00 0.13 0.00 0.00 0.21 0.00 0.00 -0.06 0.17 0.06 -0.09 -0.10 -0.04 -0.18 0.00 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