Gaussian 09 GINC-KIMIK2027 CBGUSER 000260178 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 253.59699999999987 0 1 AuxInfo=1/0/N:18,17,16,15,14,10,13,8,7,11,6,12,9,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30ClOO1O1NC3C3C3C3CC3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;;s7;s3s6s7;s5;s1s6;s4s8s11;s2s10;s7;s8;s14;s15s16;s2;s10;s10;s5;s13;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17565.inp" -scrdir="/scratch/" chk=000260178.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 000260178 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 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 0 1 1 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 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 R29 R30 R31 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 10 10 10 11 13 13 14 14 15 15 16 16 17 18 18 18 11 13 18 9 12 6 10 21 9 11 8 9 14 12 15 13 19 20 12 22 23 16 24 17 25 17 26 27 28 29 30 1.7122 1.4477 1.439 1.2136 1.2133 1.3665 1.482 1.0284 1.5284 1.3741 1.4051 1.4852 1.4021 1.5068 1.3967 1.5336 1.1181 1.1183 1.4616 1.1046 1.1043 1.3996 1.094 1.4012 1.0955 1.3965 1.0902 1.0909 1.0983 1.0937 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 13 6 6 10 5 5 9 8 8 9 7 7 12 3 3 6 5 5 5 13 13 19 1 1 6 4 4 8 2 2 2 10 10 22 7 7 16 8 8 17 14 14 17 15 15 16 2 2 2 28 28 29 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 10 21 21 9 11 11 9 14 14 12 15 15 6 7 7 13 19 20 19 20 20 6 12 12 8 11 11 10 22 23 22 23 23 16 24 24 17 25 25 17 26 26 16 27 27 28 29 30 29 30 30 113.6836 125.6059 119.5333 113.9199 119.8823 121.5244 118.5833 121.6448 119.8218 118.5315 120.9366 119.9777 119.0857 120.9838 121.8641 117.1508 109.0649 109.6202 111.5263 110.0698 109.8584 106.6781 120.7473 113.7352 125.5156 120.8255 123.3282 115.8445 103.7873 109.2298 109.7897 111.1914 112.8698 109.7799 120.0085 119.4599 120.5314 120.033 119.1758 120.7912 120.0466 119.7876 120.1657 120.112 119.737 120.1509 102.3838 110.6832 110.7666 110.587 110.6686 111.4177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 18 18 18 13 13 13 10 10 21 21 6 6 6 21 21 21 5 5 11 11 5 5 9 9 9 9 14 14 8 8 14 14 8 8 9 9 7 7 15 15 7 7 12 12 5 5 5 19 19 19 20 20 20 1 1 6 6 7 7 24 24 8 8 25 25 14 14 26 26 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 18 18 18 6 6 6 6 10 10 10 10 10 10 9 9 9 9 11 11 11 11 8 8 8 8 9 9 9 9 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 13 13 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 10 22 23 28 29 30 9 11 9 11 13 19 20 13 19 20 3 7 3 7 1 12 1 12 12 15 12 15 3 6 3 6 16 24 16 24 4 11 4 11 17 25 17 25 2 22 23 2 22 23 2 22 23 4 8 4 8 17 26 17 26 16 27 16 27 15 27 15 27 174.9882 -66.3394 54.0857 179.8066 61.9214 -62.176 5.4479 -175.7201 173.6454 -7.5226 -157.2028 82.2227 -35.6909 34.0235 -86.551 155.5354 -7.7978 172.6053 173.3361 -6.2608 3.4307 -176.0431 -177.7226 2.8036 -0.4257 179.5458 -179.9222 0.0492 -174.4615 5.1316 5.0414 -175.3655 -0.2079 179.6452 -179.7201 0.133 177.281 -3.1895 -2.6907 176.8388 0.1198 -179.7932 -179.9082 0.1788 -66.4452 176.2411 52.3616 53.853 -63.4606 172.6599 171.0352 53.7215 -70.1579 1.9457 -177.5707 -178.5483 1.9353 0.1977 -179.9176 -179.6539 0.2308 -0.1307 179.944 179.7809 -0.1444 -0.0283 179.8966 -179.9126 0.0124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 8066 LenP2D= 26082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.48D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00468 0.00748 0.00958 0.01065 0.01174 0.01179 0.01396 0.01547 0.01740 0.01792 0.01826 0.01902 0.02077 0.02089 0.02094 0.02105 0.02111 0.02120 0.04001 0.04482 0.04581 0.05454 0.05814 0.05859 0.08937 0.10039 0.10527 0.11130 0.12326 0.13471 0.15846 0.15971 0.16000 0.16000 0.16000 0.16089 0.16218 0.16474 0.21574 0.21966 0.22015 0.22589 0.22863 0.23096 0.24469 0.24519 0.24900 0.25004 0.25010 0.25215 0.25535 0.27397 0.29863 0.30882 0.31675 0.31800 0.32183 0.33168 0.33224 0.33556 0.33896 0.34186 0.34356 0.34381 0.34417 0.34727 0.34815 0.35255 0.35948 0.38781 0.40141 0.40368 0.41621 0.43041 0.44723 0.45438 0.45842 0.46169 0.49823 0.51660 0.62620 0.81251 0.98410 RFO step: Lambda=-5.96268896D-07. 1 2 3 0.00182748 0.00000137 0.00000000 0.00000087 0.00000048 0.00000048 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 R29 R30 R31 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 A47 A48 A49 A50 A51 A52 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 D67 D68 D69 3.44713 2.77465 2.76451 2.40408 2.41266 2.58532 2.78620 1.94775 2.86009 2.65231 2.68622 2.81255 2.67907 2.84750 2.66861 2.89666 2.09361 2.07694 2.74958 2.09827 2.10177 2.66386 2.06818 2.66898 2.06784 2.67794 2.06922 2.06987 2.08003 2.09690 2.09806 1.97567 2.27973 2.03317 1.96553 2.10259 2.11756 2.06302 2.11471 2.09296 2.07551 2.11505 2.09079 2.07734 2.10724 2.11676 2.05913 1.88297 1.92353 1.93801 1.91646 1.93226 1.87100 2.05952 2.02974 2.19389 2.10575 2.15730 2.02010 1.85837 1.93474 1.91767 1.91806 1.93267 1.90231 2.09585 2.06725 2.12008 2.09622 2.06009 2.12687 2.09282 2.09522 2.09514 2.09772 2.09217 2.09329 1.85421 1.94118 1.94332 1.90971 1.91135 1.90334 3.05253 -1.14497 0.95873 -3.12690 1.07962 -1.04709 -0.00058 -3.13482 3.02735 -0.10689 -2.73092 1.45997 -0.61060 0.52086 -1.57144 2.64118 -0.03852 3.11460 3.09595 -0.03412 0.00775 -3.12439 -3.12666 0.02439 0.00123 3.13856 -3.13679 0.00054 -3.10790 0.02211 0.03016 -3.12303 -0.00171 3.13864 -3.13980 0.00054 3.13768 -0.01236 0.00031 3.13346 0.00128 -3.13921 3.13871 -0.00179 -0.91448 -3.01098 1.16959 1.18228 -0.91422 -3.01684 -3.03836 1.14832 -0.95430 -0.00052 -3.13339 3.13176 -0.00111 0.00104 -3.14148 -3.13926 0.00140 -0.00195 3.14113 3.13850 -0.00160 0.00078 3.14088 -3.13987 0.00022 -0.00007 0.00001 -0.00001 -0.00014 -0.00007 0.00024 -0.00004 0.00001 0.00000 -0.00021 -0.00007 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-0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00008 -0.00006 0.00007 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00008 -0.00003 -0.00004 -0.00004 0.00006 -0.00001 0.00003 -0.00001 -0.00009 -0.00005 -0.00003 -0.00004 -0.00011 -0.00002 -0.00006 0.00011 -0.00001 -0.00004 -0.00001 -0.00004 -0.00004 0.00000 -0.00005 0.00000 -0.00006 -0.00002 -0.00001 0.00000 -0.00004 -0.00005 0.00009 0.00006 -0.00006 -0.00002 0.00026 -0.00017 -0.00009 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00004 0.00013 -0.00018 0.00006 0.00005 -0.00009 -0.00016 -0.00030 0.00033 0.00016 -0.00002 -0.00004 0.00005 -0.00001 -0.00002 0.00004 -0.00006 -0.00022 0.00011 -0.00002 0.00015 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00009 -0.00005 -0.00005 0.00002 0.00001 -0.00001 0.00026 0.00007 0.00005 -0.00016 -0.00021 -0.00012 0.00252 0.00152 0.00227 0.00127 0.00086 0.00124 0.00120 0.00111 0.00150 0.00145 0.00049 -0.00034 0.00146 0.00063 0.00079 0.00117 -0.00019 0.00019 -0.00052 -0.00015 -0.00041 -0.00004 -0.00129 -0.00045 -0.00140 -0.00056 0.00006 -0.00002 0.00017 0.00009 -0.00142 0.00126 -0.00179 0.00090 -0.00001 -0.00010 0.00036 0.00026 -0.00083 -0.00052 -0.00065 -0.00108 -0.00076 -0.00090 -0.00087 -0.00055 -0.00069 0.00202 -0.00075 0.00165 -0.00112 -0.00005 0.00000 0.00004 0.00009 0.00002 -0.00002 0.00012 0.00007 0.00000 0.00005 -0.00004 0.00000 -0.00016 -0.00006 0.00001 -0.00014 -0.00008 0.00035 -0.00007 -0.00002 -0.00002 -0.00021 -0.00006 -0.00003 -0.00005 -0.00014 0.00003 0.00022 -0.00004 0.00008 0.00015 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 -0.00025 -0.00003 -0.00013 0.00018 -0.00011 -0.00009 0.00019 -0.00013 0.00006 0.00007 0.00012 -0.00005 -0.00007 0.00003 0.00003 -0.00006 0.00014 0.00026 -0.00007 0.00020 -0.00032 -0.00022 0.00017 0.00007 -0.00023 0.00009 -0.00012 0.00003 0.00016 -0.00015 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-0.00017 -0.00021 -0.00005 -0.00009 -0.00006 -0.00002 -0.00005 -0.00001 3.44687 2.77468 2.76449 2.40391 2.41254 2.58572 2.78612 1.94777 2.86005 2.65201 2.68611 2.81249 2.67897 2.84725 2.66862 2.89682 2.09368 2.07701 2.74968 2.09827 2.10174 2.66381 2.06818 2.66890 2.06785 2.67784 2.06919 2.06985 2.07998 2.09686 2.09800 1.97551 2.27976 2.03298 1.96569 2.10274 2.11731 2.06312 2.11458 2.09301 2.07559 2.11513 2.09074 2.07731 2.10740 2.11661 2.05913 1.88316 1.92370 1.93778 1.91635 1.93226 1.87094 2.05967 2.02977 2.19371 2.10583 2.15717 2.02018 1.85847 1.93437 1.91768 1.91813 1.93296 1.90221 2.09584 2.06728 2.12006 2.09623 2.06012 2.12683 2.09281 2.09521 2.09516 2.09773 2.09214 2.09331 1.85418 1.94113 1.94326 1.90978 1.91142 1.90333 3.05288 -1.14468 0.95866 -3.12668 1.07979 -1.04683 -0.00038 -3.13377 3.02760 -0.10579 -2.73018 1.46061 -0.60986 0.52158 -1.57082 2.64190 -0.03947 3.11314 3.09418 -0.03640 0.00861 -3.12313 -3.12496 0.02648 0.00050 3.13804 -3.13711 0.00043 -3.10674 0.02377 0.03091 -3.12176 -0.00183 3.13839 -3.13953 0.00069 3.13515 -0.01201 -0.00242 3.13360 0.00154 -3.13907 3.13917 -0.00144 -0.91491 -3.01106 1.16939 1.18212 -0.91403 -3.01676 -3.03865 1.14839 -0.95435 0.00174 -3.13410 3.13363 -0.00221 0.00125 -3.14128 -3.13892 0.00173 -0.00212 3.14092 3.13845 -0.00169 0.00072 3.14086 -3.13993 0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000044 0.007222 0.001827 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.157005e-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 R29 R30 R31 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 10 10 10 11 13 13 14 14 15 15 16 16 17 18 18 18 11 13 18 9 12 6 10 21 9 11 8 9 14 12 15 13 19 20 12 22 23 16 24 17 25 17 26 27 28 29 30 1.8241 1.4683 1.4629 1.2722 1.2767 1.3681 1.4744 1.0307 1.5135 1.4035 1.4215 1.4883 1.4177 1.5068 1.4122 1.5328 1.1079 1.0991 1.455 1.1104 1.1122 1.4097 1.0944 1.4124 1.0943 1.4171 1.095 1.0953 1.1007 1.1096 1.1102 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 A47 A48 A49 A50 A51 A52 13 6 6 10 5 5 9 8 8 9 7 7 12 3 3 6 5 5 5 13 13 19 1 1 6 4 4 8 2 2 2 10 10 22 7 7 16 8 8 17 14 14 17 15 15 16 2 2 2 28 28 29 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 10 21 21 9 11 11 9 14 14 12 15 15 6 7 7 13 19 20 19 20 20 6 12 12 8 11 11 10 22 23 22 23 23 16 24 24 17 25 25 17 26 26 16 27 27 28 29 30 29 30 30 113.1974 130.619 116.492 112.6167 120.4693 121.3272 118.2022 121.164 119.9178 118.9179 121.1833 119.7935 119.0227 120.7359 121.2815 117.9792 107.8861 110.2099 111.0396 109.8048 110.7102 107.2003 118.002 116.2953 125.7006 120.6504 123.6044 115.7433 106.4769 110.8525 109.8742 109.8966 110.7336 108.9943 120.0835 118.4447 121.4718 120.1047 118.0345 121.8607 119.9098 120.0475 120.0427 120.1906 119.8724 119.9369 106.2387 111.2214 111.344 109.4186 109.5122 109.0531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D67 D68 18 18 18 13 13 13 10 10 21 21 6 6 6 21 21 21 5 5 11 11 5 5 9 9 9 9 14 14 8 8 14 14 8 8 9 9 7 7 15 15 7 7 12 12 5 5 5 19 19 19 20 20 20 1 1 6 6 7 7 24 24 8 8 25 25 14 14 26 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 13 13 13 18 18 18 6 6 6 6 10 10 10 10 10 10 9 9 9 9 11 11 11 11 8 8 8 8 9 9 9 9 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 13 13 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 10 22 23 28 29 30 9 11 9 11 13 19 20 13 19 20 3 7 3 7 1 12 1 12 12 15 12 15 3 6 3 6 16 24 16 24 4 11 4 11 17 25 17 25 2 22 23 2 22 23 2 22 23 4 8 4 8 17 26 17 26 16 27 16 27 15 27 15 174.8969 -65.6021 54.9311 -179.1583 61.8574 -59.9938 -0.0332 -179.6119 173.4543 -6.1244 -156.4702 83.6499 -34.9848 29.8432 -90.0367 151.3286 -2.207 178.4532 177.3846 -1.9552 0.4438 -179.0144 -179.1441 1.3976 0.0702 179.8261 -179.7249 0.031 -178.0693 1.2667 1.7278 -178.9362 -0.0978 179.8309 -179.8975 0.0311 179.7757 -0.7082 0.0179 179.5341 0.0735 -179.8637 179.8347 -0.1025 -52.3956 -172.5162 67.0124 67.7396 -52.3809 -172.8523 -174.0854 65.7941 -54.6773 -0.0297 -179.5299 179.4368 -0.0635 0.0598 -179.9936 -179.8666 0.08 -0.1119 179.9737 179.8229 -0.0916 0.045 179.9594 -179.9016 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 0 0 253.59699999999987 AuxInfo=1/0/N:18,17,16,15,14,10,13,8,7,11,6,12,9,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30ClOO1O1NC3C3C3C3CC3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;;s7;s3s6s7;s5;s1s6;s4s8s11;s2s10;s7;s8;s14;s15s16;s2;s10;s10;s5;s13;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.837381 0.000000 5.074847 5.004049 0.000000 2.871586 7.287664 5.381067 0.000000 2.980857 2.819120 2.841729 4.748521 0.000000 2.688053 4.174615 2.391408 3.620782 1.366521 0.000000 4.578248 6.559383 2.362528 3.629595 3.819757 2.571692 0.000000 4.052815 7.100471 3.625522 2.369829 4.290512 2.926648 1.405091 0.000000 4.098619 5.136159 1.213608 4.171474 2.506943 1.528450 1.485158 2.523815 0.000000 4.443768 2.346540 2.682487 6.123300 1.482027 2.534162 4.474275 5.288690 2.995699 0.000000 1.712201 5.004281 3.596141 2.357329 2.391499 1.374135 2.869232 2.515279 2.496822 3.785324 0.000000 2.661281 6.453527 4.169879 1.213310 3.763933 2.521491 2.534057 1.506770 2.959046 5.054834 1.461577 0.000000 5.048193 1.447728 4.118654 7.151416 2.456277 3.745038 5.863210 6.586218 4.417374 1.533643 4.810871 6.181827 0.000000 5.979879 7.586409 2.804522 4.796892 4.977635 3.852632 1.402125 2.428934 2.482118 5.346359 4.270921 3.817256 6.749146 0.000000 5.162812 8.496304 4.786142 2.813665 5.685235 4.322530 2.426195 1.396749 3.798516 6.660598 3.794098 2.503480 7.962726 2.800283 0.000000 6.780318 8.908182 4.202464 5.028318 6.221454 4.997139 2.426483 2.800882 3.773415 6.708919 5.128749 4.307511 8.099990 1.399616 2.424255 0.000000 6.436787 9.308857 5.016022 4.213677 6.516836 5.185202 2.800114 2.423484 4.284884 7.271807 4.938150 3.796278 8.632202 2.422099 1.401184 1.396526 0.000000 5.716191 1.439022 6.363953 8.357614 4.101096 5.454717 7.887500 8.364790 6.485116 3.685636 6.156817 7.616462 2.416687 8.930508 9.751836 10.242659 10.609745 0.000000 4.883434 2.540886 2.864297 6.501025 2.135275 3.010928 4.771135 5.627106 3.318523 1.118109 4.224274 5.441105 2.186123 5.568402 6.977161 6.933047 7.541917 3.937669 0.000000 5.081127 3.332500 2.058934 6.343951 2.159432 2.768436 4.106516 5.129331 2.683895 1.118268 4.118463 5.193277 2.183520 4.750288 6.429316 6.134050 6.854744 4.561869 1.793982 0.000000 2.542913 2.429208 3.860817 4.865913 1.028400 2.076161 4.644848 4.889996 3.443387 2.118949 2.610103 4.070929 2.546731 5.885874 6.263104 7.068860 7.228741 3.552431 2.654602 3.013160 0.000000 6.137572 2.090356 4.520934 8.148656 3.426968 4.638598 6.521915 7.390262 5.062829 2.190230 5.801861 7.128173 1.104644 7.245731 8.745870 8.626633 9.294291 2.726064 2.562032 2.496842 3.622363 0.000000 4.938939 2.097153 4.500083 7.052855 2.691475 3.882988 5.988632 6.608540 4.644605 2.210891 4.805919 6.143497 1.104330 6.909104 7.950569 8.203361 8.661109 2.639751 3.124767 2.627412 2.687561 1.807049 0.000000 6.593898 7.480432 2.490189 5.754884 5.098836 4.187083 2.161375 3.417527 2.672851 5.155963 4.892177 4.693414 6.536435 1.093983 3.894227 2.170579 3.416789 8.823889 5.315530 4.406669 6.083171 6.875736 6.771200 0.000000 5.218256 9.054781 5.744073 2.493169 6.278214 4.935456 3.414175 2.154730 4.676226 7.394190 4.130846 2.687516 8.631322 3.895718 1.095493 3.421726 2.176000 10.254225 7.728013 7.269270 6.718567 9.485885 8.566374 4.989625 0.000000 7.855666 9.738760 4.863099 6.097867 7.130078 5.965859 3.413101 3.891031 4.640666 7.474541 6.190131 5.397653 8.859324 2.159476 3.413280 1.090150 2.160730 11.078563 7.660081 6.801367 8.021330 9.292379 8.984207 2.496948 4.325077 0.000000 7.322546 10.386727 6.086140 4.873925 7.587074 6.246436 3.890960 3.409810 5.375719 8.362054 5.907840 4.663520 9.715573 3.411804 2.160924 2.161154 1.090852 11.679529 8.626519 7.935600 8.272444 10.378538 9.721363 4.320244 2.503072 2.492240 0.000000 5.781106 1.988710 6.959319 8.524289 4.565945 5.867477 8.367335 8.741621 6.998732 4.328527 6.425260 7.878090 3.292871 9.474822 10.119908 10.760963 11.050083 1.098308 4.392922 5.317139 3.870497 3.659368 3.611746 9.429493 10.553841 11.633946 12.108677 0.000000 6.721497 2.092553 6.739744 9.278568 4.809777 6.175779 8.484550 9.094310 7.036425 4.088279 7.015899 8.466695 2.705665 9.418798 10.486044 10.770551 11.251734 1.093711 4.258174 4.815018 4.424454 2.553550 3.014498 9.193067 11.059361 11.540553 12.333372 1.802015 0.000000 5.545307 2.093662 6.629660 8.212821 4.226752 5.524405 7.968044 8.351582 6.635577 4.032830 6.104984 7.537182 2.708923 9.051145 9.709769 10.318488 10.613026 1.093823 4.534996 4.826564 3.611660 3.161476 2.463049 9.011485 10.157139 11.179823 11.662195 1.802996 1.807309 0.000000 0.6958452 0.2188993 0.1680755 -10.01524 -9.98576 -9.97744 -9.95809 -9.95132 -9.94373 -9.94235 -9.93115 -9.92871 -9.92356 -9.92227 -9.92186 -9.91723 -9.19225 -7.01735 -7.00427 -7.00356 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AuxInfo=1/0/N:18,17,16,15,14,10,13,8,7,11,6,12,9,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30ClOO1O1NC3C3C3C3CC3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;;s7;s3s6s7;s5;s1s6;s4s8s11;s2s10;s7;s8;s14;s15s16;s2;s10;s10;s5;s13;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.374090 0.000000 5.198869 5.137480 0.000000 3.024309 7.044307 5.520293 0.000000 3.003997 2.703765 2.859026 4.825055 0.000000 2.775166 4.047000 2.424299 3.706493 1.368090 0.000000 4.700254 6.521169 2.408302 3.705445 3.828625 2.572823 0.000000 4.179497 6.963290 3.691271 2.421173 4.304591 2.936597 1.421487 0.000000 4.185824 5.135690 1.272185 4.248559 2.502444 1.513492 1.488338 2.534844 0.000000 4.431011 2.404615 2.803258 6.236186 1.474395 2.582999 4.583663 5.383506 3.100958 0.000000 1.824144 4.768386 3.663300 2.409016 2.416257 1.403544 2.876414 2.508419 2.503672 3.837044 0.000000 2.792158 6.221789 4.243708 1.276725 3.782590 2.543705 2.551327 1.506832 2.971932 5.121160 1.455016 0.000000 4.863341 1.468283 4.261170 7.151964 2.431394 3.745148 5.962815 6.636468 4.509896 1.532846 4.773324 6.163250 0.000000 6.117953 7.631128 2.838831 4.878325 5.001909 3.867835 1.417704 2.457793 2.503131 5.484467 4.294062 3.847180 6.913163 0.000000 5.307756 8.368945 4.858844 2.846100 5.716518 4.348602 2.451465 1.412168 3.823197 6.775117 3.801806 2.515847 8.039332 2.830251 0.000000 6.934122 8.929529 4.247858 5.099423 6.256053 5.022368 2.449594 2.833312 3.801512 6.853875 5.154581 4.339983 8.266947 1.409652 2.452738 0.000000 6.590196 9.253563 5.081012 4.258059 6.554177 5.214149 2.826910 2.447403 4.315056 7.408216 4.955775 3.818463 8.761000 2.446930 1.412361 1.417102 0.000000 5.213041 1.462915 6.509749 8.075725 4.041102 5.352076 7.861176 8.226126 6.499612 3.748711 5.925109 7.372263 2.447070 8.993722 9.617795 10.278906 10.557016 0.000000 4.932120 2.713132 2.974887 6.663053 2.128345 3.077472 4.868707 5.729106 3.421776 1.107889 4.314792 5.541855 2.174352 5.672381 7.091000 7.043950 7.659481 4.100365 0.000000 5.083210 3.374160 2.241400 6.493942 2.131978 2.828556 4.298869 5.294907 2.855151 1.099069 4.187513 5.300785 2.179250 4.991089 6.625026 6.383651 7.087886 4.594444 1.776378 0.000000 2.465741 2.194138 3.881003 4.872227 1.030707 2.047448 4.618634 4.852414 3.417503 2.098814 2.574947 4.029175 2.471499 5.881695 6.240934 7.067982 7.219415 3.405860 2.658139 2.966808 0.000000 5.951072 2.132935 4.736309 8.192707 3.398569 4.671025 6.706686 7.515137 5.226459 2.177378 5.795159 7.158581 1.110356 7.517063 8.907107 8.906842 9.525970 2.772104 2.464597 2.560086 3.524529 0.000000 4.870474 2.122070 4.557843 7.113489 2.751803 3.920560 6.076713 6.679519 4.707732 2.189459 4.834931 6.176120 1.112207 7.039198 8.049786 8.348118 8.792411 2.674893 3.101476 2.502552 2.764199 1.809359 0.000000 6.707465 7.584043 2.488958 5.832074 5.104771 4.183779 2.164656 3.439042 2.680397 5.286348 4.904494 4.713988 6.722080 1.094433 3.924397 2.189931 3.449179 8.953612 5.399501 4.647998 6.071340 7.180907 6.896767 0.000000 5.342761 8.854533 5.809333 2.482954 6.293540 4.948170 3.430613 2.155035 4.687801 7.481133 4.118889 2.680699 8.660358 3.924159 1.094254 3.456142 2.196302 10.035292 7.824660 7.431543 6.674368 9.591747 8.634884 5.018061 0.000000 8.014042 9.806133 4.907435 6.170936 7.171764 5.996800 3.442381 3.928290 4.677103 7.633630 6.222381 5.434922 9.060027 2.175286 3.444072 1.094984 2.181943 11.166451 7.775085 7.071731 8.030801 9.618920 9.150514 2.529352 4.364665 0.000000 7.483020 10.325979 6.153728 4.912551 7.630106 6.281174 3.922240 3.438621 5.410365 8.503058 5.930148 4.690923 9.849632 3.438679 2.176130 2.181091 1.095330 11.618354 8.747028 8.175538 8.267160 10.619445 9.861509 4.357356 2.535605 2.511921 0.000000 5.171496 2.062096 7.157331 8.144335 4.528056 5.763470 8.323005 8.552267 7.025207 4.464151 6.144735 7.566583 3.362803 9.526353 9.918518 10.766392 10.941316 1.100703 4.687688 5.417121 3.725658 3.743270 3.665397 9.567500 10.246978 11.695960 11.981362 0.000000 6.263317 2.132272 6.951085 9.067378 4.763654 6.120467 8.546708 9.042377 7.123131 4.151737 6.840335 8.293502 2.746332 9.585782 10.448360 10.919194 11.307519 1.109633 4.370695 4.893629 4.279834 2.608507 3.062140 9.431271 10.933067 11.750298 12.385281 1.804153 0.000000 5.177684 2.134261 6.726528 8.006934 4.242765 5.470087 7.946443 8.246813 6.643515 4.088317 5.951928 7.357946 2.733985 9.096551 9.610183 10.345227 10.574152 1.110245 4.683130 4.791909 3.610766 3.181285 2.485554 9.099902 9.989514 11.245148 11.617518 1.805697 1.807834 0.000000 0.6972650 0.2178542 0.1672418 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= 202 202 202 202 202 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 8064 LenP2D= 26011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.46D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 204 204 204 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1241.66381250096 -1241.22848864606 0.435323854897 -1241.47998330800 -0.251494661942 -1241.64679013992 -0.166806831918 -1241.93011554741 -0.283325407486 -1241.94024949716 -0.010133949753 -1241.94837852953 -0.008129032371 -1241.95158244535 -0.003203915816 -1241.95184886788 -0.000266422535 -1241.95189499316 -0.000046125283 -1241.95189848460 -0.000003491441 -1241.95189953656 -0.000001051960 -1241.95200581974 -0.000106283180 -1241.95200561951 0.000000200234 -1241.95200552725 0.000000092262 -1241.95200600484 -0.000000477590 -1241.95200602717 -0.000000022332 -1241.95200602745 -0.000000000281 -1241.95200602747 -0.000000000019 -1241.95200602750 -0.000000000029 -1241.95200602751 -0.000000000011 -1241.95200603 21 1.237964910072e+03 -5.680371190261e+03 1.819793862998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.77611820e-01 -1.58389073e+00 -3.33133041e-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 28 29 30 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.035887360 0.039471447 -0.007541389 0.006922300 0.007068463 0.006304766 -0.021990001 -0.071749550 0.023984115 0.031795436 0.079070055 -0.015283093 -0.006230576 -0.015040726 0.004154745 -0.000303282 -0.013685379 -0.000082048 -0.004935359 -0.001598003 0.000837408 -0.007631938 0.006951245 -0.001404613 0.018619325 0.070076435 -0.021906180 -0.000263952 -0.013269117 -0.006994240 0.033577551 -0.014425792 0.003135860 -0.021858504 -0.076532576 0.015189035 0.006498198 0.001061653 0.011793240 -0.000716847 -0.011305611 0.002658082 0.008052950 0.010137634 -0.002415964 0.002828019 -0.012292748 0.002236460 0.010199992 0.006505749 -0.002112822 0.000821278 0.010229872 0.011404233 -0.002400069 -0.001225509 -0.006845747 -0.006118031 0.012357455 0.002900279 0.003087547 0.000318258 0.000846782 0.001167753 -0.005744955 -0.000905632 0.003554073 -0.001831108 -0.005187542 -0.001475244 0.000216323 0.000135420 -0.001989472 -0.000047887 0.000243779 0.002200824 -0.002553953 0.000265066 0.003054325 0.000221915 -0.000314817 -0.008489933 0.001877195 -0.003233603 -0.008511328 -0.006481494 -0.001609067 -0.003577676 0.002220709 -0.010252512 0.079070055 0.019136623 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1241.97437857389 -1241.97444552861 -0.000066954720 -1241.97444156031 0.000003968308 -1241.97444590399 -0.000004343688 -1241.97456932542 -0.000123421429 -1241.97456867076 0.000000654665 -1241.97456909971 -0.000000428950 -1241.97456946036 -0.000000360647 -1241.97456958347 -0.000000123115 -1241.97456959230 -0.000000008826 -1241.97456959249 -0.000000000196 -1241.97456959248 0.000000000011 -1241.97456959249 -0.000000000006 -1241.97456959 13 1.236958574867e+03 -5.653028268567e+03 1.806744034397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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 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-0.00026 0.00164 -0.00047 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74384 1.22401 0.97484 1.00988 1.09075 0.92750 1.79389 1.79135 1.80198 0.22786 0.22815 0.22788 0.81212 0.77841 0.90807 0.77271 0.73569 0.96470 1.13237 0.85944 0.94213 0.90881 1.06387 1.09613 1.25357 0.28617 0.31000 0.44821 1.13254 0.85913 0.97506 0.87857 1.32352 1.07443 0.96464 0.40923 0.24496 0.35147 1.13256 0.85912 0.97823 0.86954 1.31178 1.07034 0.97250 0.41186 0.24183 0.35380 1.15910 0.83117 0.81909 0.74386 0.96761 0.99871 1.14682 0.10008 0.18707 0.43570 1.17438 0.81389 0.76481 0.29818 0.85337 0.92332 0.79465 -0.03775 -0.32858 0.16376 1.17431 0.81375 0.75069 0.48234 0.89866 0.92350 0.79919 -0.15001 -0.23878 0.21221 1.17437 0.81373 0.75542 0.48936 0.92555 0.90337 0.77162 -0.04635 -0.27931 0.19891 1.17458 0.81365 0.78930 0.38863 0.93324 0.84793 0.69977 0.19696 0.10651 0.17871 1.17428 0.81422 0.73549 0.63148 0.85930 0.83858 0.95070 0.04691 0.10538 0.19542 1.17439 0.81383 0.72463 0.81420 0.84553 0.81546 0.89963 0.24216 0.01685 0.28599 1.17450 0.81378 0.78300 0.29620 0.91131 0.86750 0.73227 0.16756 0.06295 0.17893 1.17442 0.81418 0.74467 0.61846 0.88313 0.78128 0.91961 0.07993 0.08898 0.17629 1.17439 0.81398 0.75628 0.55881 0.92248 0.94756 0.73773 0.05500 0.19280 0.21562 1.17438 0.81398 0.75589 0.56171 0.91273 0.95789 0.74090 0.05662 0.18586 0.21466 1.17442 0.81413 0.75622 0.53526 0.92838 0.92328 0.75211 0.05563 0.06202 0.23095 1.17444 0.81412 0.75883 0.53751 0.94823 0.90825 0.73845 0.15125 -0.03599 0.22723 1.17437 0.81436 0.74947 0.66066 0.75122 0.95144 0.92579 0.07949 0.20164 0.18081 0.50988 0.24765 0.50632 0.23332 0.47573 0.17924 0.51308 0.27828 0.51217 0.28180 0.51072 0.20070 0.50881 0.19488 0.51494 0.24522 0.51482 0.24460 0.51306 0.24556 0.51236 0.27846 0.51186 0.27935 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 28 29 30 Cl O O O N C C C C C C C C C C C C C H H H H H H H H H H H H -0.013624 -0.300703 -0.213568 -0.201565 -0.389227 0.579967 0.334123 0.293335 -0.129278 -0.351753 -0.632675 0.011994 -0.280969 -0.374642 -0.374617 -0.232399 -0.222324 -0.489247 0.242464 0.260364 0.345021 0.208644 0.206025 0.288579 0.296308 0.239840 0.240579 0.241373 0.209185 0.208793 0.00000 -1.07434507e+00 -1.72412531e+00 -1.90141105e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7307 -4.3823 -0.4833 5.1860 -71.4549 -123.8433 -114.2064 -2.9099 5.3822 2.7484 31.7133 -20.6752 -11.0382 -2.9099 5.3822 2.7484 -5.0639 -84.7907 -9.8657 4.5385 -44.7401 -25.1033 14.6766 -13.3628 4.3859 -0.3430 -4698.0341 -1890.9218 -201.7088 17.1805 114.4478 -32.9974 168.0929 23.7384 140.9959 -1205.6807 -1116.9040 -336.3032 26.0193 19.5864 26.2171 0 -1241.9745696 8.837E-9 8.956E-5 23.5780849,-15.3714682,-8.2066167,-2.1634713,4.0015663,2.0433573 C01 [X(C13H12Cl1N1O3)] -1.0743451 -1.7241253 -0.1901411 @ 0.000040358 -0.000051195 0.000031189 -0.000033328 0.000000470 0.000027609 0.000099363 0.000114525 -0.000036381 -0.000036989 -0.000030746 0.000170679 -0.000257046 -0.000070084 0.000002313 0.000376584 0.000134731 -0.000107391 0.000052257 -0.000082575 -0.000054200 -0.000131659 0.000069620 0.000147902 -0.000044957 -0.000004917 0.000147645 0.000032810 0.000091751 0.000013006 -0.000185715 -0.000041463 0.000189709 0.000108058 -0.000148452 -0.000435184 0.000037369 -0.000009227 -0.000077467 -0.000005292 0.000048045 -0.000042917 0.000036155 -0.000041483 0.000015570 -0.000000567 0.000039797 0.000003258 -0.000044975 -0.000016210 -0.000001128 -0.000039405 0.000010149 -0.000016798 -0.000013142 -0.000028262 0.000023655 0.000027185 -0.000019366 -0.000013736 0.000015360 0.000026708 -0.000027628 -0.000029149 0.000025268 0.000009376 -0.000032179 -0.000008054 0.000009103 0.000003342 0.000000766 0.000007056 0.000004001 0.000004489 0.000007771 -0.000011142 0.000009873 -0.000010970 -0.000014178 0.000001820 -0.000004992 0.000012019 -0.000017091 -0.000002286 0.000026014 0.000006896 -0.000004257 0.000008849 -0.000015787 0.000029497 253.59699999999987 AuxInfo=1/0/N:18,17,16,15,14,10,13,8,7,11,6,12,9,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30ClOO1O1NC3C3C3C3CC3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;;s7;s3s6s7;s5;s1s6;s4s8s11;s2s10;s7;s8;s14;s15s16;s2;s10;s10;s5;s13;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000260178 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H12ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.59699999999987 0 1 AuxInfo=1/0/N:18,17,16,15,14,10,13,8,7,11,6,12,9,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30ClOO1O1NC3C3C3C3CC3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;;s7;s3s6s7;s5;s1s6;s4s8s11;s2s10;s7;s8;s14;s15s16;s2;s10;s10;s5;s13;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1915.inp" -scrdir="/scratch/" chk=000260178-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 000260178 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 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 0 1 1 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 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| 0.000403 0.000100 0.075030 0.024839 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.451908e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1367.3510741985 212 492 212 69 69 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 30 30 30 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 0 0 0 253.59699999999987 AuxInfo=1/0/N:18,17,16,15,14,10,13,8,7,11,6,12,9,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30ClOO1O1NC3C3C3C3CC3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;;s7;s3s6s7;s5;s1s6;s4s8s11;s2s10;s7;s8;s14;s15s16;s2;s10;s10;s5;s13;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.374089 0.000000 5.198869 5.137480 0.000000 3.024308 7.044307 5.520293 0.000000 3.003997 2.703765 2.859025 4.825055 0.000000 2.775165 4.047000 2.424299 3.706492 1.368090 0.000000 4.700255 6.521170 2.408302 3.705446 3.828626 2.572824 0.000000 4.179497 6.963290 3.691271 2.421173 4.304592 2.936598 1.421488 0.000000 4.185825 5.135690 1.272184 4.248559 2.502444 1.513493 1.488339 2.534845 0.000000 4.431011 2.404615 2.803258 6.236186 1.474395 2.582999 4.583663 5.383506 3.100958 0.000000 1.824144 4.768385 3.663299 2.409016 2.416257 1.403544 2.876414 2.508419 2.503672 3.837044 0.000000 2.792158 6.221789 4.243708 1.276725 3.782590 2.543705 2.551328 1.506832 2.971932 5.121159 1.455016 0.000000 4.863341 1.468283 4.261171 7.151964 2.431395 3.745149 5.962816 6.636469 4.509897 1.532847 4.773324 6.163250 0.000000 6.117953 7.631127 2.838831 4.878325 5.001909 3.867835 1.417703 2.457793 2.503130 5.484467 4.294062 3.847180 6.913164 0.000000 5.307757 8.368945 4.858843 2.846100 5.716517 4.348602 2.451464 1.412167 3.823197 6.775117 3.801806 2.515847 8.039332 2.830250 0.000000 6.934122 8.929529 4.247858 5.099424 6.256054 5.022369 2.449594 2.833312 3.801513 6.853876 5.154582 4.339984 8.266948 1.409652 2.452738 0.000000 6.590196 9.253564 5.081012 4.258060 6.554177 5.214150 2.826910 2.447403 4.315057 7.408216 4.955776 3.818464 8.761001 2.446931 1.412361 1.417103 0.000000 5.213041 1.462915 6.509749 8.075725 4.041102 5.352076 7.861176 8.226127 6.499613 3.748711 5.925109 7.372263 2.447070 8.993722 9.617796 10.278907 10.557017 0.000000 4.932120 2.713132 2.974887 6.663053 2.128344 3.077472 4.868708 5.729107 3.421776 1.107888 4.314792 5.541855 2.174353 5.672381 7.090999 7.043950 7.659481 4.100366 0.000000 5.083209 3.374160 2.241400 6.493941 2.131977 2.828556 4.298869 5.294907 2.855151 1.099069 4.187512 5.300785 2.179251 4.991089 6.625025 6.383651 7.087886 4.594444 1.776378 0.000000 2.465741 2.194138 3.881003 4.872226 1.030708 2.047447 4.618634 4.852415 3.417503 2.098814 2.574947 4.029174 2.471499 5.881695 6.240933 7.067982 7.219415 3.405860 2.658139 2.966807 0.000000 5.951072 2.132935 4.736309 8.192707 3.398569 4.671025 6.706686 7.515138 5.226459 2.177378 5.795158 7.158580 1.110356 7.517063 8.907106 8.906842 9.525970 2.772104 2.464598 2.560087 3.524529 0.000000 4.870474 2.122069 4.557843 7.113489 2.751803 3.920560 6.076714 6.679520 4.707732 2.189460 4.834931 6.176120 1.112207 7.039199 8.049786 8.348119 8.792412 2.674892 3.101476 2.502553 2.764199 1.809359 0.000000 6.707465 7.584042 2.488958 5.832074 5.104770 4.183779 2.164655 3.439042 2.680397 5.286347 4.904494 4.713987 6.722080 1.094433 3.924397 2.189931 3.449180 8.953612 5.399500 4.647998 6.071340 7.180907 6.896767 0.000000 5.342761 8.854533 5.809333 2.482954 6.293541 4.948170 3.430612 2.155034 4.687801 7.481133 4.118889 2.680699 8.660358 3.924158 1.094255 3.456142 2.196302 10.035293 7.824659 7.431542 6.674368 9.591747 8.634885 5.018061 0.000000 8.014042 9.806133 4.907435 6.170937 7.171763 5.996801 3.442380 3.928290 4.677103 7.633630 6.222381 5.434923 9.060027 2.175286 3.444072 1.094983 2.181943 11.166451 7.775084 7.071730 8.030801 9.618919 9.150515 2.529352 4.364665 0.000000 7.483021 10.325979 6.153728 4.912552 7.630107 6.281175 3.922240 3.438621 5.410365 8.503058 5.930149 4.690924 9.849633 3.438680 2.176131 2.181092 1.095330 11.618354 8.747028 8.175538 8.267161 10.619445 9.861510 4.357356 2.535605 2.511922 0.000000 5.171496 2.062095 7.157331 8.144334 4.528056 5.763469 8.323005 8.552267 7.025207 4.464151 6.144735 7.566582 3.362802 9.526352 9.918518 10.766392 10.941316 1.100703 4.687688 5.417121 3.725658 3.743270 3.665396 9.567499 10.246977 11.695960 11.981362 0.000000 6.263317 2.132273 6.951085 9.067378 4.763655 6.120467 8.546709 9.042378 7.123132 4.151737 6.840335 8.293502 2.746332 9.585782 10.448360 10.919195 11.307520 1.109633 4.370696 4.893630 4.279835 2.608507 3.062140 9.431270 10.933068 11.750298 12.385282 1.804153 0.000000 5.177683 2.134261 6.726528 8.006933 4.242765 5.470086 7.946444 8.246814 6.643515 4.088317 5.951927 7.357946 2.733984 9.096551 9.610182 10.345227 10.574152 1.110246 4.683130 4.791910 3.610766 3.181285 2.485553 9.099902 9.989514 11.245148 11.617518 1.805697 1.807835 0.000000 C13H12ClNO3 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 0 0 0 253.59699999999987 AuxInfo=1/0/N:18,17,16,15,14,10,13,8,7,11,6,12,9,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30ClOO1O1NC3C3C3C3CC3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;;s7;s3s6s7;s5;s1s6;s4s8s11;s2s10;s7;s8;s14;s15s16;s2;s10;s10;s5;s13;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6972650 0.2178541 0.1672418 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= 9316 NPrTT= 47384 LenC2= 8064 LenP2D= 26011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.46D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 202 202 203 204 204 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1241.68899548162 -1241.10551242742 0.583483054197 -1241.54281770318 -0.437305275756 -1239.89784125862 1.644976444560 -1241.91107100615 -2.013229747534 -1241.92759350404 -0.016522497888 -1241.96921687254 -0.041623368500 -1241.97355192714 -0.004335054593 -1241.97445471781 -0.000902790676 -1241.97458326084 -0.000128543025 -1241.97459396672 -0.000010705887 -1241.97459895083 -0.000004984106 -1241.97460024244 -0.000001291611 -1241.97466612870 -0.000065886260 -1241.97466617274 -0.000000044042 -1241.97466592344 0.000000249302 -1241.97466625447 -0.000000331025 -1241.97466644784 -0.000000193373 -1241.97466645309 -0.000000005253 -1241.97466645340 -0.000000000307 -1241.97466645347 -0.000000000071 -1241.97466645346 0.000000000014 -1241.97466645 22 1.236958021304e+03 -5.653026728514e+03 1.806742966559e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 402653184 MDV= 147602520 LenX= 147602520 LenY= 147557135 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735095. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.06D-14 1.08D-09 XBig12= 1.07D+03 1.88D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.06D-14 1.08D-09 XBig12= 2.91D+02 2.68D+00. 90 vectors produced by pass 2 Test12= 1.06D-14 1.08D-09 XBig12= 1.34D+00 2.37D-01. 90 vectors produced by pass 3 Test12= 1.06D-14 1.08D-09 XBig12= 7.59D-04 2.52D-03. 73 vectors produced by pass 4 Test12= 1.06D-14 1.08D-09 XBig12= 2.47D-07 3.99D-05. 14 vectors produced by pass 5 Test12= 1.06D-14 1.08D-09 XBig12= 2.91D-11 5.16D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.08D-09 XBig12= 3.71D-15 6.63D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 449 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.714 -7.446 205.220 -4.276 2.016 77.181 521.441 -135.752 634.803 -17.085 14.033 121.435 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1898.300S 2018-02-20T01:37:24.000+01:00 -100.70885 -18.78484 -18.77914 -18.74732 -14.04649 -10.01793 -9.99049 -9.98856 -9.96545 -9.96464 -9.95207 -9.94926 -9.93858 -9.93728 -9.92970 -9.92791 -9.92735 -9.92238 -9.18753 -7.01317 -6.99965 -6.99931 -0.97498 -0.95374 -0.94036 -0.88583 -0.80712 -0.79108 -0.74211 -0.71649 -0.70263 -0.67626 -0.63494 -0.62603 -0.58888 -0.57429 -0.56330 -0.52838 -0.51235 -0.49101 -0.45869 -0.45612 -0.44547 -0.43490 -0.42075 -0.41335 -0.41287 -0.40071 -0.39713 -0.39263 -0.38670 -0.37603 -0.36249 -0.35887 -0.35689 -0.34575 -0.33934 -0.33421 -0.31811 -0.30785 -0.29003 -0.27869 -0.27331 -0.25085 -0.24408 -0.23096 -0.22702 -0.20514 -0.19600 -0.14257 -0.07506 -0.05016 -0.01982 -0.00689 0.02697 0.03697 0.07180 0.08235 0.09316 0.10198 0.11021 0.11568 0.12173 0.12449 0.12778 0.14364 0.14872 0.14928 0.15851 0.16533 0.17690 0.17855 0.18200 0.19255 0.20114 0.21060 0.22201 0.22456 0.22986 0.23321 0.24191 0.25499 0.25906 0.26839 0.27636 0.28903 0.29338 0.29689 0.30471 0.30872 0.31087 0.31876 0.32375 0.33392 0.34317 0.34540 0.35121 0.35844 0.36652 0.37342 0.38109 0.38511 0.39625 0.40314 0.40975 0.41541 0.42193 0.43152 0.43874 0.46653 0.47624 0.48459 0.49439 0.50858 0.52294 0.54072 0.55055 0.56351 0.56953 0.58307 0.60740 0.61033 0.61998 0.64740 0.67781 0.68823 0.70080 0.70934 0.72117 0.74474 0.75891 0.76935 0.80395 0.82766 0.83069 0.83732 0.84704 0.85967 0.86766 0.87737 0.91452 0.92399 0.93643 0.94841 0.96261 0.97725 0.99400 0.99678 1.01807 1.04041 1.05822 1.07106 1.07598 1.10954 1.11524 1.12742 1.14037 1.16313 1.18868 1.19163 1.19444 1.23540 1.26781 1.30392 1.34810 1.46022 1.49492 1.64913 1.68266 1.73578 5.87623 5.91193 5.94127 8.84278 22.22313 22.44924 22.46743 22.51698 22.54490 22.56253 22.57956 22.60185 22.62092 22.67756 22.69981 22.72958 22.77230 31.50595 41.49181 41.52644 41.56834 217.74669 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 28 29 30 Cl O O O N C C C C C C C C C C C C C H H H H H H H H H H H H -0.013550 -0.300642 -0.213534 -0.201506 -0.389403 0.580363 0.334128 0.293392 -0.129418 -0.351634 -0.632934 0.011929 -0.281163 -0.374867 -0.374674 -0.232418 -0.222265 -0.489177 0.242451 0.260358 0.345076 0.208673 0.206098 0.288650 0.296348 0.239844 0.240577 0.241345 0.209172 0.208783 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 18 Cl O O O N C C C C C C C C C C C C C -0.013550 -0.300642 -0.213534 -0.201506 -0.044327 0.580363 0.334128 0.293392 -0.129418 0.151175 -0.632934 0.011929 0.133608 -0.086217 -0.078326 0.007426 0.018312 0.170122 0.00000 1.04492375e+00 -1.67926915e+00 5.00828670e-01 2.71714472e+02 -7.44618134e+00 2.05219870e+02 -4.27643663e+00 2.01607661e+00 7.71808918e+01 0.0014 0.0019 0.0022 4.8709 6.1370 11.4965 24.9892 44.5299 57.0743 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 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|A|A|A|A|A|A|A|A|A 24.7521 44.5267 57.0610 65.3753 91.3468 112.4963 126.8317 150.0527 172.4614 198.4110 213.5692 246.7634 270.8986 277.5393 296.0879 326.7966 370.3256 383.7350 417.8556 425.4006 438.7937 470.7213 527.3152 536.5112 581.8610 651.7399 680.9060 701.3509 725.9457 769.5310 785.8474 802.9565 807.7222 839.2023 856.7846 893.5873 934.3224 990.0357 994.8742 999.3537 1013.0250 1035.0792 1062.0872 1082.5076 1087.9981 1101.2200 1121.7544 1145.4169 1165.9622 1171.9547 1204.7488 1233.8226 1238.1064 1269.9255 1297.8314 1330.4097 1371.4938 1394.7001 1400.3643 1435.8896 1438.6515 1451.0622 1460.1626 1466.3622 1467.4578 1470.1174 1484.5587 1523.4327 1544.3562 1577.9087 1601.6492 1608.9020 2935.5315 2942.9576 2985.4648 3006.5404 3018.1991 3112.0824 3113.6047 3136.9540 3152.4619 3163.6830 3172.6969 3413.5159 4.7412 4.5999 3.6931 7.8987 2.6930 4.2297 4.7973 4.7497 6.6315 2.9380 2.1063 1.9679 4.9420 6.2683 5.5864 8.7144 8.2934 5.0777 3.8612 6.6388 4.6728 8.5555 4.3424 5.1204 4.5927 5.6103 4.3402 6.9020 2.7352 1.3639 2.2224 1.7241 5.5178 6.3609 3.0326 2.9437 1.8126 4.5024 1.3950 2.8444 1.3600 2.1598 3.3401 2.4261 2.0408 3.4819 1.3784 1.6261 1.8343 1.1418 1.1811 1.3735 2.1913 2.2783 3.1066 1.2804 1.3502 5.4202 9.0154 1.4382 1.8341 1.4580 1.0545 1.0840 1.0748 2.6178 1.0882 10.6083 10.5228 5.4913 7.0649 6.7178 1.0440 1.0465 1.0799 1.0951 1.1034 1.0929 1.0982 1.0863 1.0904 1.0945 1.1001 1.0750 0.0017 0.0054 0.0071 0.0199 0.0132 0.0315 0.0455 0.0630 0.1162 0.0681 0.0566 0.0706 0.2137 0.2845 0.2886 0.5483 0.6701 0.4405 0.3972 0.7078 0.5301 1.1169 0.7114 0.8684 0.9161 1.4041 1.1856 2.0003 0.8493 0.4759 0.8086 0.6549 2.1210 2.6394 1.3116 1.3849 0.9323 2.6001 0.8135 1.6737 0.8223 1.3633 2.2199 1.6750 1.4234 2.4878 1.0219 1.2570 1.4693 0.9240 1.0101 1.2319 1.9791 2.1648 3.0830 1.3353 1.4964 6.2119 10.4164 1.7470 2.2366 1.8087 1.3246 1.3733 1.3637 3.3334 1.4130 14.5058 14.7868 8.0555 10.6780 10.2455 5.3007 5.3402 5.6710 5.8321 5.9223 6.2365 6.2728 6.2981 6.3845 6.4545 6.5245 7.3801 1.1364 4.1943 2.3262 1.6949 5.7074 4.0684 0.4550 3.4010 0.4542 1.2808 6.0431 2.8663 1.4835 0.3116 2.8643 4.2051 9.0361 13.3801 0.9166 5.8994 0.3417 3.5393 6.5987 1.8615 11.6441 6.2433 10.2609 1.8561 72.2201 35.8776 74.8822 41.3618 65.9837 0.1066 4.8522 11.5593 0.1456 33.4116 4.4066 33.2531 0.2738 4.2244 106.1767 0.2157 10.5051 51.5134 2.2231 41.0301 28.8713 5.2570 11.3604 68.0507 79.1961 114.7996 36.1985 16.2441 2.3262 147.9232 5.9187 11.4609 7.5898 4.4090 12.3112 8.7765 57.2365 2.5283 10.8749 113.5780 471.2529 270.2231 65.7966 86.8605 43.1712 115.7748 1.6095 99.6231 56.3881 7.2519 21.0123 4.7632 6.9848 1.5122 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