Gaussian 09 GINC-KIMIK2121 CBGUSER 000007547 EM64L-G09RevD.01 14-Apr-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 306.5108999999998 0 1 AuxInfo=1/0/N:17,18,12,13,10,15,9,19,8,7,16,14,11,3,2,1,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:28ClClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5;s6;s7;s7;s4s5s6;s8;s8;s1s9;s10;s2s14s15;s12;s13;s3s17s18;s5;s6;s9;s10;s12;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24227.inp" -scrdir="/scratch/" chk=000007547.chk nprocshared=8 mem=21GB #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 000007547 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 35 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 15 15 17 17 18 18 14 16 19 11 7 11 20 8 11 21 9 10 12 13 14 22 15 23 17 24 18 25 16 16 26 19 27 19 28 1.7289 1.7287 1.7212 1.2268 1.415 1.4041 1.0169 1.395 1.4164 1.017 1.3851 1.3851 1.395 1.395 1.3949 1.0876 1.3949 1.0795 1.395 1.0871 1.3949 1.0805 1.3948 1.3949 1.0873 1.3948 1.087 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 8 8 11 5 5 9 6 6 12 7 7 14 7 7 15 4 4 5 8 8 17 8 8 18 1 1 9 10 10 16 2 2 14 12 12 19 13 13 19 3 3 17 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 20 20 11 21 21 9 10 10 12 13 13 14 22 22 15 23 23 5 6 6 17 24 24 18 25 25 9 16 16 16 26 26 14 15 15 19 27 27 19 28 28 17 18 18 127.9885 115.4177 116.5939 128.619 115.4349 115.9461 119.3282 119.2636 121.4082 120.0019 120.0033 119.9947 119.2987 120.3135 120.3878 119.2931 125.3059 115.401 125.3301 124.7028 109.9671 120.0059 120.7763 119.2178 119.9954 124.494 115.5106 117.8404 122.1606 119.9991 120.002 119.099 120.899 122.1937 117.8074 119.9989 119.9965 119.1979 120.8056 120.0069 119.2688 120.7242 120.005 119.9945 120.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 20 20 7 7 20 20 11 11 21 21 8 8 21 21 5 5 10 10 5 5 9 9 6 6 13 13 6 6 12 12 7 7 22 22 7 7 23 23 8 8 24 24 8 8 25 25 1 1 9 9 10 10 26 26 12 12 27 27 13 13 28 28 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 7 7 7 7 11 11 11 11 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 9 10 9 10 4 6 4 6 12 13 12 13 4 5 4 5 14 22 14 22 15 23 15 23 17 24 17 24 18 25 18 25 1 16 1 16 16 26 16 26 19 27 19 27 19 28 19 28 2 15 2 15 2 14 2 14 3 18 3 18 3 17 3 17 -179.9461 0.0395 0.0323 -179.9822 0.0056 -179.9999 -179.9725 0.022 -179.9961 0.0323 -0.0107 -179.9823 -0.0107 179.9948 -179.996 0.0095 179.9764 -0.0136 -0.0089 -179.9989 -179.9905 0.0342 -0.0053 -179.9806 -179.9573 0.0224 0.0142 179.9939 179.9668 -0.0274 -0.0047 -179.999 179.9919 0.0091 -0.0182 179.9991 0.0192 -179.9936 179.9969 -0.0159 -0.0095 179.9911 -179.9895 0.0111 -0.0095 -179.9999 179.9853 -0.0052 0.0102 -179.9773 179.9922 0.0047 179.993 -0.019 0.0061 179.9941 -179.9919 -0.0047 0.0075 179.9946 -179.9986 0.0142 -0.0083 -179.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 10440 NPrTT= 51783 LenC2= 8091 LenP2D= 25515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.34D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01474 0.01494 0.01556 0.01568 0.01612 0.01638 0.01758 0.02030 0.02032 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02182 0.02216 0.02228 0.02271 0.13177 0.14507 0.16000 0.16000 0.16000 0.16001 0.16003 0.16009 0.16035 0.16667 0.21449 0.22209 0.22496 0.23075 0.23346 0.23735 0.24633 0.24833 0.24972 0.25000 0.25006 0.25039 0.27899 0.30626 0.32681 0.34991 0.35112 0.35133 0.35157 0.35172 0.35296 0.35860 0.36792 0.38846 0.42266 0.42387 0.42453 0.43030 0.43890 0.44662 0.44823 0.44855 0.45341 0.46406 0.46466 0.46478 0.46520 0.46963 0.47538 0.48827 0.52006 0.59895 0.89695 RFO step: Lambda=-2.64141028D-06. 1 2 3 0.00185677 0.00000166 0.00000000 0.00000077 0.00000002 0.00000002 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 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 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 3.42387 3.42078 3.44578 2.38866 2.68400 2.66330 1.93139 2.69016 2.65362 1.93167 2.68475 2.68606 2.68683 2.68475 2.65686 2.07068 2.66122 2.05996 2.66253 2.07433 2.66657 2.06111 2.66467 2.66447 2.06719 2.66108 2.06647 2.65881 2.06691 2.22174 2.00316 2.05828 2.22390 1.99879 2.06049 2.03996 2.15961 2.08361 2.04389 2.15452 2.08477 2.09920 2.11056 2.07342 2.08475 2.08884 2.10959 2.16109 2.16588 1.95622 2.10853 2.09835 2.07630 2.08910 2.08895 2.10513 2.06153 2.11822 2.10344 2.11588 2.08965 2.07765 2.12260 2.08111 2.07948 2.07421 2.10291 2.10606 2.09284 2.09127 2.09908 2.08068 2.08559 2.11692 -3.14146 0.00015 0.00004 -3.14153 0.00005 3.14150 -3.14145 -0.00001 -3.14152 0.00009 0.00002 -3.14156 -0.00008 -3.14153 3.14157 0.00012 -3.14157 0.00003 0.00000 -3.14159 3.14158 -0.00004 0.00000 3.14158 -3.14158 0.00002 0.00000 -3.14159 3.14158 -0.00003 0.00000 3.14158 3.14159 -0.00001 -0.00001 3.14158 -0.00001 3.14159 -3.14158 0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 0.00000 -3.14159 -3.14159 0.00001 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14159 -0.00001 -0.00006 0.00024 0.00013 -0.00009 -0.00010 0.00003 0.00035 0.00029 0.00001 -0.00001 0.00000 0.00000 0.00021 0.00007 0.00003 0.00002 0.00007 0.00004 0.00002 0.00009 -0.00006 0.00007 0.00012 0.00002 -0.00004 0.00003 0.00003 0.00002 -0.00021 0.00011 0.00010 0.00061 -0.00032 -0.00029 0.00011 -0.00018 0.00007 -0.00040 0.00049 -0.00009 -0.00003 0.00004 0.00000 -0.00002 -0.00001 0.00003 -0.00035 0.00046 -0.00011 0.00007 -0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00019 -0.00072 -0.00020 -0.00013 0.00004 -0.00005 0.00007 0.00049 -0.00006 0.00012 0.00003 0.00016 0.00019 0.00000 0.00006 -0.00001 0.00006 -0.00007 0.00001 -0.00004 -0.00007 0.00022 -0.00003 0.00004 0.00008 0.00007 0.00011 0.00006 -0.00074 0.00036 0.00038 0.00057 -0.00023 -0.00034 0.00032 -0.00024 -0.00009 -0.00028 0.00076 -0.00048 0.00022 0.00001 -0.00023 -0.00009 0.00011 -0.00002 -0.00058 0.00046 0.00012 0.00024 -0.00004 -0.00020 0.00012 0.00005 -0.00017 0.00017 0.00002 -0.00019 0.00020 -0.00005 -0.00015 -0.00012 0.00016 -0.00004 0.00033 -0.00020 -0.00013 0.00043 -0.00024 -0.00019 0.00033 0.00031 -0.00064 0.00004 0.00003 0.00003 0.00002 -0.00003 0.00004 -0.00002 0.00006 0.00001 0.00003 -0.00001 0.00001 0.00003 -0.00005 0.00005 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00009 -0.00036 0.00158 0.00041 -0.00004 -0.00025 0.00012 0.00036 -0.00032 0.00011 -0.00018 -0.00008 -0.00023 0.00000 0.00007 -0.00003 0.00001 0.00008 0.00014 0.00003 0.00018 0.00000 -0.00022 0.00020 -0.00001 -0.00019 -0.00005 -0.00013 -0.00005 0.00018 -0.00007 -0.00011 0.00081 -0.00058 -0.00023 -0.00007 -0.00026 0.00034 -0.00058 0.00005 0.00053 -0.00046 0.00016 0.00031 0.00006 -0.00027 0.00021 -0.00017 0.00051 -0.00034 -0.00018 -0.00002 0.00020 -0.00015 -0.00007 0.00022 -0.00028 -0.00004 0.00032 -0.00030 0.00011 0.00019 0.00019 -0.00024 0.00005 -0.00055 0.00033 0.00023 -0.00067 0.00039 0.00027 -0.00058 -0.00044 0.00102 -0.00010 -0.00010 -0.00004 -0.00003 -0.00010 0.00012 -0.00017 0.00006 -0.00002 -0.00004 -0.00001 -0.00003 0.00011 -0.00012 0.00010 -0.00013 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00018 0.00086 0.00021 -0.00016 -0.00021 0.00008 0.00043 0.00017 0.00005 -0.00006 -0.00005 -0.00007 0.00019 0.00006 0.00003 0.00000 0.00014 0.00007 0.00004 0.00013 -0.00007 0.00000 0.00017 0.00003 -0.00011 0.00002 -0.00003 0.00001 -0.00056 0.00029 0.00027 0.00138 -0.00082 -0.00056 0.00025 -0.00050 0.00025 -0.00087 0.00082 0.00005 -0.00025 0.00016 0.00008 -0.00004 -0.00015 0.00019 -0.00075 0.00097 -0.00022 0.00006 -0.00006 0.00000 -0.00003 -0.00002 0.00005 -0.00010 -0.00002 0.00012 -0.00010 0.00005 0.00005 0.00007 -0.00008 0.00001 -0.00022 0.00013 0.00009 -0.00024 0.00016 0.00008 -0.00025 -0.00014 0.00038 -0.00006 -0.00007 -0.00001 -0.00001 -0.00013 0.00017 -0.00018 0.00011 -0.00001 -0.00002 -0.00001 -0.00002 0.00014 -0.00016 0.00014 -0.00016 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 3.42392 3.42060 3.44664 2.38888 2.68383 2.66310 1.93147 2.69059 2.65379 1.93172 2.68469 2.68601 2.68676 2.68494 2.65693 2.07072 2.66121 2.06009 2.66260 2.07436 2.66670 2.06104 2.66466 2.66464 2.06721 2.66097 2.06650 2.65878 2.06692 2.22119 2.00345 2.05855 2.22528 1.99798 2.05993 2.04022 2.15911 2.08386 2.04303 2.15534 2.08482 2.09896 2.11073 2.07350 2.08472 2.08868 2.10978 2.16034 2.16685 1.95600 2.10859 2.09829 2.07631 2.08907 2.08893 2.10518 2.06142 2.11820 2.10357 2.11578 2.08971 2.07769 2.12267 2.08103 2.07948 2.07399 2.10304 2.10615 2.09260 2.09143 2.09916 2.08044 2.08545 2.11730 -3.14152 0.00009 0.00003 -3.14154 -0.00008 -3.14152 3.14155 0.00011 -3.14152 0.00007 0.00001 -3.14158 0.00006 3.14149 -3.14147 -0.00004 -3.14157 0.00002 0.00000 -3.14159 3.14158 -0.00003 0.00000 3.14157 -3.14159 0.00001 0.00000 -3.14159 3.14159 -0.00001 0.00000 3.14158 3.14159 -0.00001 0.00000 3.14159 -0.00001 3.14159 -3.14158 0.00002 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000611 0.000115 0.007269 0.001857 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.962509e-06 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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 15 15 17 17 18 18 14 16 19 11 7 11 20 8 11 21 9 10 12 13 14 22 15 23 17 24 18 25 16 16 26 19 27 19 28 1.8118 1.8102 1.8234 1.264 1.4203 1.4094 1.0221 1.4236 1.4042 1.0222 1.4207 1.4214 1.4218 1.4207 1.406 1.0958 1.4083 1.0901 1.409 1.0977 1.4111 1.0907 1.4101 1.41 1.0939 1.4082 1.0935 1.407 1.0938 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 11 8 8 11 5 5 9 6 6 12 7 7 14 7 7 15 4 4 5 8 8 17 8 8 18 1 1 9 10 10 16 2 2 14 12 12 19 13 13 19 3 3 17 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 20 20 11 21 21 9 10 10 12 13 13 14 22 22 15 23 23 5 6 6 17 24 24 18 25 25 9 16 16 16 26 26 14 15 15 19 27 27 19 28 28 17 18 18 127.2965 114.7729 117.9306 127.42 114.5224 118.0576 116.8814 123.7365 119.3822 117.1064 123.445 119.4486 120.2755 120.9264 118.7981 119.4476 119.6815 120.8708 123.8214 124.0957 112.083 120.8098 120.2267 118.9635 119.6968 119.6882 120.615 118.1167 121.3648 120.5184 121.2311 119.7284 119.0405 121.6161 119.2387 119.1452 118.8437 120.488 120.6683 119.9108 119.8209 120.2683 119.2143 119.4954 121.2903 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0005|-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 = -0.0003|-DE/DX = 0.0005|-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 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 11 11 20 20 7 7 20 20 11 11 21 21 8 8 21 21 5 5 10 10 5 5 9 9 6 6 13 13 6 6 12 12 7 7 22 22 7 7 23 23 8 8 24 24 8 8 25 25 1 1 9 9 10 10 26 26 12 12 27 27 13 13 28 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 7 7 7 7 11 11 11 11 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 9 10 9 10 4 6 4 6 12 13 12 13 4 5 4 5 14 22 14 22 15 23 15 23 17 24 17 24 18 25 18 25 1 16 1 16 16 26 16 26 19 27 19 27 19 28 19 28 2 15 2 15 2 14 2 14 3 18 3 18 3 17 3 -179.9925 0.0086 0.0026 -179.9963 0.0028 -180.0054 180.0079 -0.0003 -179.9956 0.005 0.0012 -179.9982 -0.0046 180.0037 -180.0013 0.0069 -179.9986 0.0015 0.0003 -179.9996 179.999 -0.002 0.0002 179.9992 -179.9992 0.0009 0.0002 -179.9997 179.9993 -0.0015 0.0 179.9991 179.9997 -0.0006 -0.0004 179.9993 -0.0004 179.9997 -179.9993 0.0008 -0.0001 -180.0001 179.9998 -0.0001 -0.0002 179.9998 -179.9994 0.0007 0.0 180.0001 -179.9997 0.0004 -179.9999 0.0001 0.0 -180.0 180.0 -0.0002 0.0 179.9998 -179.9998 0.0004 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.5108999999998 AuxInfo=1/0/N:17,18,12,13,10,15,9,19,8,7,16,14,11,3,2,1,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:28ClClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5;s6;s7;s7;s4s5s6;s8;s8;s1s9;s10;s2s14s15;s12;s13;s3s17s18;s5;s6;s9;s10;s12;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.236072 0.000000 13.233634 13.611776 0.000000 6.949311 6.795116 6.830507 0.000000 5.093277 5.912887 8.147077 2.338553 0.000000 7.344018 8.145780 5.906090 2.343081 2.309985 0.000000 3.973000 4.498040 9.412472 2.986649 1.414972 3.687229 0.000000 8.733095 9.388842 4.511115 2.986659 3.668794 1.394976 5.001693 0.000000 2.680901 4.026616 10.563394 4.354823 2.416760 4.695628 1.385134 6.074854 0.000000 4.517883 3.986861 9.624948 2.816682 2.415924 4.336950 1.385090 5.473060 2.415925 0.000000 6.433727 6.855764 6.879748 1.226824 1.404087 1.416438 2.533633 2.533519 3.755427 2.958011 0.000000 9.598445 10.561752 4.000342 4.366638 4.693625 2.416183 6.092261 1.394966 7.013124 6.727039 3.770658 0.000000 9.411460 9.611783 4.000344 2.835687 4.341948 2.416194 5.493477 1.394958 6.731843 5.624928 2.978303 2.416081 0.000000 1.728873 2.739185 11.802317 5.307917 3.691202 6.000076 2.399032 7.355625 1.394899 2.789771 4.929186 8.358515 7.892353 0.000000 4.026494 2.680330 10.970353 4.140388 3.690602 5.723700 2.398925 6.866977 2.789632 1.394899 4.352366 8.119946 6.972156 2.415925 0.000000 2.738886 1.728727 11.986510 5.221421 4.185066 6.430918 2.770094 7.696162 2.415910 2.416077 5.168828 8.845304 7.995994 1.394767 1.394918 0.000000 10.968149 11.797698 2.703573 5.323164 5.999349 3.690790 7.373945 2.416210 8.359234 7.889026 4.946563 1.394951 2.789933 9.685407 9.282600 10.097124 0.000000 10.804847 10.955412 2.703483 4.160443 5.728333 3.690688 6.887454 2.416055 8.124636 6.973024 4.372675 2.789696 1.394927 9.286055 8.297215 9.362047 2.415984 0.000000 11.515490 11.975799 1.721213 5.239895 6.432997 4.184878 7.715895 2.789902 8.848100 7.995061 5.188375 2.415983 2.416141 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0.77652 0.05499 0.11021 0.22807 1.17441 0.81437 0.79022 0.10536 0.85213 0.86896 0.79867 0.13150 0.03379 0.14135 1.17428 0.81411 0.74682 0.52649 0.92005 0.92801 0.80809 0.10106 0.16427 0.26121 1.17429 0.81407 0.75255 0.53146 0.94738 0.93495 0.77350 0.03840 0.11458 0.23195 1.17433 0.81393 0.74489 0.62331 0.87532 0.87780 0.85477 -0.00895 -0.11343 0.24153 1.17436 0.81400 0.75377 0.52242 0.91758 0.94770 0.76272 -0.05620 0.13892 0.22684 1.17431 0.81394 0.74344 0.63057 0.82335 0.92430 0.86901 0.00025 -0.08015 0.24738 1.17435 0.81408 0.75369 0.49533 0.93386 0.92273 0.77584 0.05934 0.02123 0.22441 1.17436 0.81402 0.75276 0.52304 0.92079 0.94367 0.76525 -0.03908 0.12473 0.22931 1.17434 0.81401 0.75142 0.60918 0.80549 0.95405 0.85158 -0.05381 0.02625 0.25548 0.50367 0.20708 0.50437 0.21009 0.51470 0.23091 0.50885 0.17165 0.51914 0.25119 0.51015 0.17833 0.51443 0.22379 0.51581 0.23056 0.51595 0.22905 0.7837 3.7872 0.0034 3.8674 -163.4550 -115.0821 -135.0536 6.6588 -0.0024 0.0022 -25.5915 22.7815 2.8100 6.6588 -0.0024 0.0022 114.2884 8.2373 0.0744 47.6876 11.6522 0.0823 26.9265 -1.8900 0.0445 0.0284 -17852.5446 -1057.7094 -143.1598 333.5306 -0.0155 173.6483 0.0270 -0.0526 0.0132 -2747.1670 -2819.8960 -232.6621 0.0393 -0.0481 39.9352 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 0 306.5108999999998 AuxInfo=1/0/N:17,18,12,13,10,15,9,19,8,7,16,14,11,3,2,1,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:28ClClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5;s6;s7;s7;s4s5s6;s8;s8;s1s9;s10;s2s14s15;s12;s13;s3s17s18;s5;s6;s9;s10;s12;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.302070 0.000000 13.496760 13.981448 0.000000 7.073179 6.995688 7.004221 0.000000 5.178674 6.066895 8.330259 2.359494 0.000000 7.445570 8.331525 6.061625 2.357896 2.333716 0.000000 4.103341 4.648194 9.582873 2.974616 1.420310 3.706544 0.000000 8.859881 9.586091 4.639979 2.979035 3.711057 1.423569 5.027732 0.000000 2.767746 4.125615 10.750664 4.374433 2.420828 4.725159 1.420708 6.124538 0.000000 4.638390 4.110452 9.873937 2.887149 2.506010 4.439544 1.421404 5.567131 2.453644 0.000000 6.537411 7.050771 7.047259 1.264027 1.409360 1.404235 2.535632 2.535321 3.769769 3.064313 0.000000 9.709615 10.758707 4.105115 4.380018 4.731175 2.427463 6.126558 1.421809 7.061307 6.835475 3.771268 0.000000 9.598037 9.868326 4.116781 2.888702 4.441177 2.504852 5.563650 1.420708 6.830332 5.758894 3.060666 2.454824 0.000000 1.811834 2.818038 12.018069 5.361700 3.719938 6.052320 2.451361 7.425166 1.405952 2.827022 4.977193 8.425234 8.014974 0.000000 4.118332 2.785360 11.247779 4.244266 3.771017 5.832053 2.443718 6.975381 2.810811 1.408256 4.468242 8.237788 7.131165 2.431656 0.000000 2.816128 1.810197 12.254666 5.320366 4.256700 6.528885 2.838301 7.803011 2.445102 2.455660 5.270078 8.954955 8.156197 1.410081 1.409978 0.000000 11.102263 12.031555 2.795420 5.377604 6.064731 3.732682 7.433897 2.461459 8.430664 8.028509 4.986507 1.408952 2.842067 9.778564 9.436765 10.239349 0.000000 11.003856 11.241824 2.798355 4.246459 5.837645 3.776343 6.974683 2.448657 8.236207 7.131980 4.467986 2.818824 1.411089 9.426025 8.486383 9.547468 2.453700 0.000000 11.674337 12.233321 1.823429 5.304879 6.511661 4.238405 7.781229 2.816553 8.931129 8.138647 5.248014 2.425374 2.439424 10.208369 9.528716 10.486396 1.408185 1.406982 0.000000 5.091189 6.524922 8.490677 3.245205 1.022050 2.448610 2.068428 3.867282 2.513925 3.378048 2.092914 4.618638 4.860231 3.917267 4.512101 4.740495 6.014470 6.198341 6.670854 0.000000 7.206425 8.497875 6.512573 3.244179 2.448427 1.022195 3.864261 2.068662 4.613815 4.859881 2.089753 2.518138 3.375859 6.005220 6.192740 6.689430 3.924936 4.517312 4.720908 2.121298 0.000000 2.859695 4.977125 10.776421 4.904708 2.646308 4.720849 2.195277 6.144152 1.095759 3.454721 4.054124 6.889729 7.045297 2.159088 3.906365 3.428164 8.292265 8.419907 8.954951 2.289382 4.374121 0.000000 5.728377 4.963806 9.144003 2.172772 2.759938 4.174228 2.177884 5.091099 3.441002 1.090083 2.776349 6.449264 5.042073 3.917101 2.178719 3.444971 7.527249 6.360281 7.471257 3.760306 4.801511 4.358174 0.000000 9.397906 10.776223 4.960581 4.900450 4.714228 2.642348 6.134339 2.190398 6.877528 7.038992 4.044983 1.097687 3.452703 8.276063 8.408746 8.966705 2.165165 3.916477 3.417121 4.366265 2.282319 6.540089 6.816299 0.000000 9.184825 9.132955 4.977429 2.171790 4.173653 2.755985 5.085209 2.177830 6.441917 5.039675 2.770829 3.442699 1.090691 7.510424 6.358308 7.485655 3.932747 2.179074 3.431751 4.799841 3.756203 6.819620 4.205924 4.354452 0.000000 4.979630 2.893097 11.629790 4.682840 4.668316 6.551664 3.435981 7.575317 3.904687 2.169714 5.152660 8.903488 7.542797 3.419359 1.093908 2.163818 10.024098 8.836316 9.976825 5.489870 7.024734 5.000171 2.510080 9.176704 6.663808 0.000000 11.816041 12.936382 2.929168 6.415170 6.905281 4.604857 8.304232 3.453626 9.210294 8.990846 5.929202 2.178156 3.935593 10.585687 10.396849 11.133061 1.093531 3.444463 2.179379 6.734090 4.612952 8.971167 8.544433 2.495386 5.026276 11.026949 0.000000 11.657472 11.616197 2.927429 4.682206 6.554541 4.671385 7.571284 3.440215 8.898658 7.539818 5.150081 3.912567 2.173134 10.008961 8.833393 9.990760 3.442130 1.093760 2.174229 7.027868 5.493217 9.184467 6.661811 5.010202 2.510479 9.056648 4.344559 0.000000 1.1727147 0.0713278 0.0672382 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= 203 203 204 204 205 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 10440 NPrTT= 51783 LenC2= 8012 LenP2D= 25198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.93D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 202 202 202 202 203 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2064.16940174739 -2064.07419175629 0.095209991101 -2064.41657854263 -0.342386786338 -2064.33517191046 0.081406632170 -2064.52414780177 -0.188975891316 -2064.54728476983 -0.023136968061 -2064.54884984672 -0.001565076890 -2064.54908888798 -0.000239041254 -2064.54910373578 -0.000014847803 -2064.54916292099 -0.000059185206 -2064.54916088769 0.000002033295 -2064.54916376336 -0.000002875669 -2064.54916375028 0.000000013083 -2064.54916378726 -0.000000036985 -2064.54916378895 -0.000000001688 -2064.54916378923 -0.000000000277 -2064.54916378919 0.000000000042 -2064.54916378917 0.000000000021 -2064.54916379 18 2.058687624063e+03 -8.011916261529e+03 2.319724946394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777784. IVT= 183326 IEndB= 183326 NGot= 2818572288 MDV= 2453119057 LenX= 2453119057 LenY= 2453064792 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.08319547e-01 1.48998377e+00 1.31909406e-03 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 17 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.029766253 0.024994770 -0.000029485 -0.039287465 -0.011960741 -0.000016574 0.045910618 -0.011162325 -0.000030103 0.001627269 -0.046910145 -0.000006101 -0.001825602 0.009973308 0.000010224 -0.019854832 0.009649355 0.000031494 0.037876234 -0.000425524 -0.000021077 -0.013980444 -0.010350407 -0.000037158 -0.004842802 0.011972249 -0.000019228 -0.014823272 -0.032694288 0.000056533 0.006063897 0.045126190 0.000007744 0.003334815 0.010173673 -0.000011806 0.011890547 -0.022273292 -0.000006980 0.017952265 -0.008377607 0.000033023 0.004905816 -0.000323208 -0.000025352 0.013616210 -0.000344275 0.000020142 0.004798492 0.010165561 0.000012639 0.001801507 -0.004289381 -0.000009409 -0.026286314 0.006437097 0.000035881 -0.001315785 0.004359893 0.000001429 0.001190734 0.004740017 0.000004337 -0.001329681 0.005427028 -0.000002319 0.011538599 0.003209057 -0.000012543 -0.002032847 0.006393315 0.000008518 -0.010900116 0.001634986 0.000005939 -0.003489051 -0.003440079 0.000002710 0.004693457 0.002656576 0.000000081 0.002534005 -0.004361803 -0.000002559 0.046910145 0.013882162 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2064.57122018076 -2064.57124109125 -0.000020910482 -2064.57123903721 0.000002054034 -2064.57124171051 -0.000002673300 -2064.57124179013 -0.000000079623 -2064.57124179653 -0.000000006391 -2064.57124179892 -0.000000002395 -2064.57124179904 -0.000000000123 -2064.57124179906 -0.000000000022 -2064.57124180 9 2.057381945934e+03 -7.950642796806e+03 2.289829238288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777784. IVT= 183326 IEndB= 183326 NGot= 2818572288 MDV= 2453119057 LenX= 2453119057 LenY= 2453064792 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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-0.74847 0.58067 0.58567 -0.89686 -1.43742 1.67817 -0.65229 -1.18376 0.07237 1.02296 0.22627 -0.38583 0.14057 0.36423 1.82630 1.56463 2.69302 -0.46970 -0.69338 -1.58982 -0.52509 1.52311 0.68828 0.00078 0.00000 0.00000 0.00000 -0.00060 -0.10179 0.03371 -0.00152 -0.00062 -0.05491 -0.23215 -0.00016 -0.05072 -0.03536 0.00451 0.04173 -0.09469 -0.01163 0.12591 -0.01402 -0.00189 -0.00550 -0.00445 -0.04893 0.05464 -0.02691 -0.03264 0.02184 -0.01117 -0.04753 -0.00002 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97481 1.00995 1.09243 0.92311 1.79241 1.79236 1.80256 0.22793 0.22806 0.22774 0.79380 0.79228 0.91651 0.75073 0.75024 0.97245 0.74384 1.22401 0.97478 1.00998 1.09229 0.92125 1.78367 1.80107 1.80260 0.22872 0.22727 0.22775 0.68152 0.90431 0.91692 0.59284 0.90308 0.97273 0.74383 1.22402 0.97457 1.01040 1.08763 0.92824 1.78276 1.80225 1.80255 0.22884 0.22734 0.22791 0.66908 0.91715 0.91446 0.58341 0.95060 0.98312 1.13250 0.85921 0.97057 0.86246 1.30705 1.01458 1.06849 0.44369 0.21615 0.40730 1.15909 0.83119 0.81725 0.75208 0.95926 0.97394 1.19783 0.15245 0.17170 0.49617 1.15909 0.83119 0.81757 0.75108 0.96226 0.97311 1.19569 0.15806 0.16001 0.49565 1.17439 0.81413 0.76742 0.29150 0.81915 0.94166 0.80974 -0.10140 -0.23981 0.19707 1.17439 0.81413 0.76640 0.29676 0.80923 0.94869 0.81272 -0.09776 -0.21474 0.19909 1.17429 0.81408 0.74400 0.54666 0.89249 0.93119 0.81860 0.08593 0.19755 0.25334 1.17434 0.81410 0.75239 0.55069 0.94471 0.91347 0.77219 0.07104 0.11088 0.23183 1.17445 0.81438 0.79047 0.12710 0.84454 0.86078 0.79296 0.13205 0.03237 0.14850 1.17434 0.81412 0.74722 0.54880 0.91082 0.91810 0.79959 0.10561 0.15325 0.26646 1.17435 0.81409 0.75307 0.54860 0.93764 0.92156 0.76683 0.04891 0.11407 0.23376 1.17445 0.81395 0.74295 0.65650 0.85556 0.84918 0.84228 -0.01786 -0.13066 0.24153 1.17439 0.81405 0.75448 0.53146 0.90653 0.94413 0.76234 -0.07085 0.13149 0.23114 1.17442 0.81399 0.73929 0.67350 0.78839 0.90995 0.85766 -0.00087 -0.08145 0.24859 1.17438 0.81411 0.75450 0.51272 0.92665 0.91864 0.77063 0.05994 0.02586 0.22688 1.17439 0.81406 0.75356 0.53653 0.90950 0.94196 0.76303 -0.04210 0.11496 0.23179 1.17448 0.81402 0.74865 0.64556 0.75857 0.94100 0.83913 -0.04118 -0.01170 0.25388 0.49912 0.20417 0.49929 0.20747 0.51098 0.24053 0.50351 0.18023 0.51484 0.26313 0.50431 0.18355 0.51015 0.23158 0.51144 0.23253 0.51107 0.23315 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 Cl Cl Cl O N N C C C C C C C C C C C C C H H H H H H H H H -0.015216 -0.008634 -0.058186 -0.281995 -0.510965 -0.503706 0.526146 0.491084 -0.458125 -0.335639 0.282397 -0.438301 -0.312886 -0.027899 -0.179163 -0.123474 -0.184302 -0.197677 -0.122408 0.296708 0.293248 0.248483 0.316258 0.222034 0.312143 0.258269 0.256025 0.255780 0.00000 4.60227620e-01 1.53803275e+00 2.41270668e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1698 3.9093 0.0006 4.0806 -169.7702 -115.1354 -136.1260 8.0123 0.0009 0.0018 -29.4263 25.2084 4.2179 8.0123 0.0009 0.0018 115.4399 4.4985 -0.0565 51.7720 7.1900 -0.0153 28.1023 -3.0983 -0.0131 0.0073 -18930.2821 -1084.6515 -145.2583 389.7912 0.2151 191.5139 0.0029 0.1669 -0.0065 -2857.0547 -2953.9867 -238.9719 0.0127 0.0520 44.3610 0 -2064.5712418 7.971E-9 7.308E-5 -21.8777474,18.74186,3.1358874,5.9569163,0.000683,0.0013612 C01 [X(C13H9Cl3N2O1)] 0.4602276 1.5380328 0.0002413 @ 0.000008750 0.000003003 -0.000000055 0.000055858 0.000031213 0.000000040 0.000231322 -0.000052813 -0.000000009 -0.000331756 -0.000146359 0.000007723 0.000001402 -0.000080502 0.000002500 -0.000043269 0.000136647 0.000005461 -0.000014882 0.000038753 0.000002041 0.000131809 0.000006790 0.000000122 0.000084988 0.000008212 0.000000339 0.000043604 0.000013034 -0.000000770 -0.000079542 0.000102552 -0.000018676 -0.000096426 -0.000004091 -0.000000241 0.000122637 -0.000147791 0.000000782 -0.000034903 0.000047890 -0.000000556 0.000082052 -0.000031688 -0.000000095 -0.000186158 -0.000007509 0.000000289 0.000059554 -0.000028672 -0.000000178 0.000053506 -0.000050587 -0.000000132 -0.000243423 0.000090193 0.000000294 0.000013207 0.000036026 0.000000719 0.000016042 0.000012150 0.000000436 -0.000009578 0.000037051 0.000000262 0.000065441 -0.000032142 0.000000085 -0.000002030 0.000013637 -0.000000039 0.000052372 0.000032957 -0.000000329 -0.000014407 -0.000012980 0.000000006 0.000024024 0.000010906 -0.000000033 0.000009807 -0.000025883 0.000000010 306.5108999999998 AuxInfo=1/0/N:17,18,12,13,10,15,9,19,8,7,16,14,11,3,2,1,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:28ClClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5;s6;s7;s7;s4s5s6;s8;s8;s1s9;s10;s2s14s15;s12;s13;s3s17s18;s5;s6;s9;s10;s12;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000007547 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H9Cl3N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.5108999999998 0 1 AuxInfo=1/0/N:17,18,12,13,10,15,9,19,8,7,16,14,11,3,2,1,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:28ClClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5;s6;s7;s7;s4s5s6;s8;s8;s1s9;s10;s2s14s15;s12;s13;s3s17s18;s5;s6;s9;s10;s12;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3484.inp" -scrdir="/scratch/" chk=000007547-Freq.chk nprocshared=8 mem=21GB #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 000007547 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 35 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000349 0.000077 0.006328 0.001670 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.937690e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1538.8603724687 232 528 232 80 80 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 28 28 28 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 0 306.5108999999998 AuxInfo=1/0/N:17,18,12,13,10,15,9,19,8,7,16,14,11,3,2,1,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:28ClClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5;s6;s7;s7;s4s5s6;s8;s8;s1s9;s10;s2s14s15;s12;s13;s3s17s18;s5;s6;s9;s10;s12;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.302071 0.000000 13.496760 13.981448 0.000000 7.073179 6.995688 7.004220 0.000000 5.178674 6.066894 8.330260 2.359494 0.000000 7.445570 8.331525 6.061625 2.357896 2.333717 0.000000 4.103341 4.648195 9.582873 2.974616 1.420309 3.706544 0.000000 8.859881 9.586092 4.639980 2.979035 3.711058 1.423569 5.027732 0.000000 2.767746 4.125615 10.750664 4.374433 2.420828 4.725159 1.420708 6.124538 0.000000 4.638389 4.110452 9.873937 2.887149 2.506010 4.439544 1.421404 5.567131 2.453643 0.000000 6.537411 7.050771 7.047260 1.264027 1.409360 1.404234 2.535632 2.535321 3.769769 3.064313 0.000000 9.709615 10.758707 4.105115 4.380018 4.731175 2.427463 6.126558 1.421809 7.061307 6.835475 3.771268 0.000000 9.598038 9.868327 4.116781 2.888702 4.441177 2.504851 5.563651 1.420707 6.830333 5.758894 3.060667 2.454824 0.000000 1.811833 2.818039 12.018070 5.361700 3.719938 6.052321 2.451361 7.425166 1.405952 2.827022 4.977193 8.425234 8.014974 0.000000 4.118331 2.785360 11.247779 4.244267 3.771017 5.832053 2.443718 6.975381 2.810811 1.408256 4.468242 8.237788 7.131165 2.431656 0.000000 2.816127 1.810198 12.254666 5.320366 4.256699 6.528885 2.838301 7.803011 2.445101 2.455660 5.270078 8.954955 8.156197 1.410081 1.409978 0.000000 11.102263 12.031555 2.795419 5.377603 6.064732 3.732683 7.433897 2.461459 8.430664 8.028510 4.986508 1.408952 2.842067 9.778564 9.436765 10.239349 0.000000 11.003856 11.241825 2.798355 4.246458 5.837646 3.776343 6.974684 2.448658 8.236208 7.131981 4.467986 2.818824 1.411089 9.426025 8.486383 9.547468 2.453700 0.000000 11.674337 12.233321 1.823429 5.304879 6.511661 4.238405 7.781229 2.816553 8.931129 8.138648 5.248014 2.425374 2.439424 10.208369 9.528716 10.486396 1.408184 1.406982 0.000000 5.091189 6.524923 8.490677 3.245206 1.022051 2.448610 2.068428 3.867282 2.513926 3.378049 2.092914 4.618637 4.860231 3.917267 4.512101 4.740495 6.014470 6.198341 6.670853 0.000000 7.206424 8.497874 6.512574 3.244178 2.448426 1.022196 3.864260 2.068662 4.613814 4.859880 2.089753 2.518138 3.375859 6.005219 6.192739 6.689429 3.924937 4.517313 4.720908 2.121297 0.000000 2.859695 4.977126 10.776421 4.904707 2.646307 4.720848 2.195277 6.144152 1.095759 3.454721 4.054124 6.889729 7.045296 2.159089 3.906364 3.428164 8.292265 8.419907 8.954950 2.289382 4.374120 0.000000 5.728377 4.963805 9.144004 2.172773 2.759937 4.174228 2.177884 5.091099 3.441002 1.090083 2.776349 6.449264 5.042074 3.917101 2.178719 3.444970 7.527250 6.360282 7.471257 3.760307 4.801510 4.358173 0.000000 9.397906 10.776223 4.960582 4.900449 4.714228 2.642348 6.134338 2.190398 6.877528 7.038992 4.044982 1.097687 3.452703 8.276062 8.408745 8.966704 2.165165 3.916478 3.417121 4.366264 2.282319 6.540088 6.816299 0.000000 9.184825 9.132955 4.977429 2.171790 4.173653 2.755985 5.085209 2.177829 6.441918 5.039675 2.770829 3.442699 1.090691 7.510424 6.358308 7.485655 3.932747 2.179074 3.431751 4.799841 3.756202 6.819620 4.205924 4.354451 0.000000 4.979630 2.893096 11.629790 4.682840 4.668316 6.551664 3.435981 7.575317 3.904687 2.169714 5.152661 8.903489 7.542798 3.419359 1.093909 2.163818 10.024098 8.836317 9.976826 5.489871 7.024733 5.000171 2.510080 9.176704 6.663808 0.000000 11.816040 12.936381 2.929168 6.415169 6.905281 4.604856 8.304231 3.453626 9.210294 8.990845 5.929201 2.178155 3.935592 10.585687 10.396849 11.133060 1.093531 3.444463 2.179378 6.734089 4.612952 8.971166 8.544432 2.495386 5.026275 11.026949 0.000000 11.657472 11.616198 2.927429 4.682205 6.554541 4.671384 7.571284 3.440215 8.898658 7.539818 5.150082 3.912567 2.173134 10.008961 8.833394 9.990760 3.442129 1.093759 2.174229 7.027868 5.493217 9.184467 6.661811 5.010201 2.510479 9.056649 4.344558 0.000000 C13H9Cl3N2O 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 0 306.5108999999998 AuxInfo=1/0/N:17,18,12,13,10,15,9,19,8,7,16,14,11,3,2,1,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:28ClClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5;s6;s7;s7;s4s5s6;s8;s8;s1s9;s10;s2s14s15;s12;s13;s3s17s18;s5;s6;s9;s10;s12;s13;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1727147 0.0713278 0.0672382 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= 10440 NPrTT= 51783 LenC2= 8012 LenP2D= 25198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.93D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 202 202 202 202 203 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2064.22036540205 -2063.65311362750 0.567251774546 -2064.28248073813 -0.629367110625 -2064.49275480345 -0.210274065325 -2064.55288428309 -0.060129479634 -2064.56952008072 -0.016635797637 -2064.57094947212 -0.001429391392 -2064.57106192203 -0.000112449914 -2064.57108678607 -0.000024864043 -2064.57108830439 -0.000001518317 -2064.57120595559 -0.000117651201 -2064.57120614631 -0.000000190721 -2064.57120591323 0.000000233083 -2064.57120623331 -0.000000320079 -2064.57120623642 -0.000000003112 -2064.57120623693 -0.000000000514 -2064.57120623694 -0.000000000010 -2064.57120623703 -0.000000000089 -2064.57120624 18 2.057382147222e+03 -7.950643202862e+03 2.289829476935e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778160. IVT= 183702 IEndB= 183702 NGot= 2818572288 MDV= 2453118681 LenX= 2453118681 LenY= 2453064416 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= 27028 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371603163. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.40D-14 1.15D-09 XBig12= 7.60D+02 2.02D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.40D-14 1.15D-09 XBig12= 1.46D+02 3.62D+00. 84 vectors produced by pass 2 Test12= 1.40D-14 1.15D-09 XBig12= 8.73D-01 1.36D-01. 84 vectors produced by pass 3 Test12= 1.40D-14 1.15D-09 XBig12= 2.07D-03 7.19D-03. 78 vectors produced by pass 4 Test12= 1.40D-14 1.15D-09 XBig12= 2.74D-07 4.77D-05. 21 vectors produced by pass 5 Test12= 1.40D-14 1.15D-09 XBig12= 3.95D-11 8.45D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.15D-09 XBig12= 7.22D-15 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 437 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.959 -0.742 179.160 -0.005 0.002 68.266 591.154 -6.127 393.915 -0.006 0.009 98.137 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1360S 2017-04-14T21:57:47.000+02:00 -100.71904 -100.71409 -100.70597 -18.76174 -14.07124 -14.06924 -10.06309 -9.99025 -9.98612 -9.98209 -9.97834 -9.97166 -9.94198 -9.93621 -9.93417 -9.93314 -9.92843 -9.92496 -9.92086 -9.19798 -9.19299 -9.18498 -7.02411 -7.01914 -7.01075 -7.00990 -7.00935 -7.00490 -7.00438 -6.99698 -6.99670 -0.99391 -0.90194 -0.88358 -0.83865 -0.81431 -0.78705 -0.77538 -0.76265 -0.70595 -0.70227 -0.69147 -0.67037 -0.61401 -0.59449 -0.58849 -0.56093 -0.54681 -0.53140 -0.51452 -0.49250 -0.45449 -0.44486 -0.44300 -0.42838 -0.42799 -0.41768 -0.41023 -0.40604 -0.40011 -0.38429 -0.38273 -0.36500 -0.36365 -0.35070 -0.34509 -0.33526 -0.33293 -0.31139 -0.30712 -0.28985 -0.27241 -0.27197 -0.27100 -0.26896 -0.24894 -0.24171 -0.24080 -0.21925 -0.20321 -0.07229 -0.06501 -0.05987 -0.05219 -0.04491 -0.01885 -0.00442 -0.00140 0.00811 0.05636 0.07821 0.07973 0.08506 0.09658 0.11432 0.12860 0.13054 0.13963 0.14717 0.15323 0.15391 0.17682 0.18661 0.20658 0.21009 0.22675 0.23037 0.24193 0.25307 0.25616 0.26016 0.27365 0.27442 0.28041 0.28576 0.29310 0.31037 0.31462 0.31868 0.32533 0.33337 0.33681 0.34371 0.34536 0.34998 0.35230 0.35602 0.36727 0.37478 0.37597 0.38279 0.38518 0.39341 0.39694 0.39794 0.40099 0.41299 0.42630 0.42813 0.44557 0.45043 0.47128 0.47848 0.48059 0.49007 0.50808 0.51141 0.53598 0.54016 0.56019 0.58604 0.58966 0.59595 0.60197 0.60750 0.61599 0.63581 0.65532 0.66167 0.66621 0.68125 0.68536 0.68878 0.70941 0.72352 0.73921 0.76473 0.76801 0.77019 0.78284 0.79932 0.83274 0.83830 0.86898 0.88788 0.89971 0.91751 0.93515 0.95028 0.95141 0.97418 0.98731 0.99466 1.01924 1.02876 1.06798 1.07469 1.09389 1.10523 1.12948 1.16482 1.17538 1.23952 1.27820 1.28631 1.34314 1.35772 1.41589 1.46872 1.49073 1.71828 5.84508 5.84784 5.87197 5.88208 5.88722 5.90333 5.90660 5.91010 5.94679 8.73724 8.80560 8.89617 22.22503 22.27995 22.38365 22.50413 22.50814 22.54828 22.55227 22.60468 22.61239 22.66509 22.67277 22.75036 22.75588 31.44528 31.49967 41.53274 217.63297 217.70761 217.80930 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 Cl Cl Cl O N N C C C C C C C C C C C C C H H H H H H H H H -0.015213 -0.008625 -0.058202 -0.282018 -0.510988 -0.503743 0.526213 0.491137 -0.458137 -0.335653 0.282479 -0.438307 -0.312897 -0.027868 -0.179175 -0.123525 -0.184313 -0.197687 -0.122399 0.296711 0.293250 0.248478 0.316245 0.222034 0.312138 0.258267 0.256022 0.255776 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 19 Cl Cl Cl O N N C C C C C C C C C C C C C -0.015213 -0.008625 -0.058202 -0.282018 -0.214277 -0.210493 0.526213 0.491137 -0.209659 -0.019409 0.282479 -0.216273 -0.000759 -0.027868 0.079092 -0.123525 0.071710 0.058089 -0.122399 0.00000 4.25637596e-01 1.54797812e+00 2.41382520e-04 3.80959452e+02 -7.41831988e-01 1.79160317e+02 -4.50216163e-03 2.46355555e-03 6.82664152e+01 -3.9856 -0.0031 -0.0030 -0.0028 1.9070 10.9128 19.5574 25.8962 47.1469 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 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 19.3298 25.5798 47.1460 57.2995 71.9049 113.9004 136.6026 136.6603 163.0294 186.5528 191.7187 237.4073 293.9092 306.1519 321.5161 338.2251 373.1662 405.3928 411.6360 435.9831 437.4323 452.4114 478.8606 514.7411 578.0428 610.4110 616.0093 623.7346 659.2577 687.5088 697.0412 700.9168 703.2642 777.7321 811.0515 820.0555 833.5652 845.9893 856.3515 890.3083 935.0435 975.9021 980.8255 992.6972 995.0602 1011.5125 1075.9360 1118.2725 1123.1127 1146.4344 1179.8034 1187.4624 1237.5652 1260.5821 1290.3624 1298.5492 1345.1277 1367.0500 1394.3122 1402.0878 1466.5017 1480.4668 1503.9798 1510.5124 1581.9711 1597.7379 1605.6318 1608.9952 1653.6018 3117.7230 3139.6717 3166.8185 3167.0989 3172.3975 3199.8330 3206.3936 3522.2153 3533.8339 11.2120 5.2210 11.3690 7.2792 7.6371 6.1107 4.7441 11.0800 14.5122 5.0767 19.6554 10.1107 9.8616 3.3120 5.8764 9.5221 6.4891 10.4854 3.0270 2.7005 6.7156 1.8624 9.3740 2.5659 3.8643 7.6851 1.2778 7.1739 7.3980 3.1931 7.6383 7.6165 3.9724 7.2245 1.4042 6.5046 1.3310 1.3997 1.6446 5.9656 1.3546 1.3090 1.3118 4.4255 5.6345 5.7628 2.5866 1.3489 2.1910 1.3571 2.5844 1.1145 1.5447 1.8961 1.8549 1.5970 3.6317 5.3756 5.5181 4.2173 2.9029 2.4086 2.3301 2.2358 4.8978 5.6376 6.5722 6.1664 3.8271 1.0901 1.0923 1.0914 1.0911 1.0951 1.0951 1.0950 1.0767 1.0757 0.0025 0.0020 0.0149 0.0141 0.0233 0.0467 0.0522 0.1219 0.2273 0.1041 0.4257 0.3358 0.5019 0.1829 0.3579 0.6418 0.5324 1.0153 0.3022 0.3024 0.7571 0.2246 1.2665 0.4006 0.7607 1.6871 0.2857 1.6444 1.8944 0.8892 2.1866 2.2046 1.1575 2.5746 0.5442 2.5773 0.5449 0.5902 0.7106 2.7860 0.6978 0.7345 0.7435 2.5695 3.2870 3.4740 1.7642 0.9939 1.6284 1.0509 2.1194 0.9259 1.3939 1.7752 1.8197 1.5867 3.8716 5.9190 6.3206 4.8846 3.6783 3.1104 3.1053 3.0056 7.2218 8.4792 9.9828 9.4057 6.1657 6.2430 6.3438 6.4487 6.4482 6.4934 6.6063 6.6325 7.8699 7.9149 0.8644 0.6220 0.6593 0.0899 11.8128 0.0630 0.4268 3.4955 1.1529 1.6645 0.0311 0.2531 6.9347 0.1363 0.0049 11.9873 2.9749 31.7661 0.0086 5.4249 7.1991 6.5990 5.5708 40.2555 27.6033 26.0640 114.2947 0.3724 4.0814 10.5374 17.9168 21.8047 0.5611 0.9087 42.3207 11.4264 8.0646 53.0067 85.9051 11.3045 1.0876 2.4826 4.4561 38.1673 27.3957 2.7225 60.6787 25.1527 85.3797 2.7022 334.6526 0.7707 95.8399 119.3649 35.5316 9.9294 111.5852 306.9035 8.2742 18.1416 495.3388 195.0739 672.7724 398.4081 133.2873 37.9740 94.1702 1.6354 101.5505 17.5106 6.2586 2.1555 1.4440 2.6180 10.4040 12.0132 6.0356 19.3285 17 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.23 0.00 0.00 0.13 0.00 0.00 0.29 0.00 0.00 -0.21 0.00 0.00 -0.22 0.00 0.00 -0.28 0.00 0.00 -0.16 0.00 0.00 -0.17 0.00 0.00 -0.03 0.00 0.00 -0.21 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