Gaussian 09 GINC-KIMIK2021 CBGUSER 000259241 EM64L-G09RevD.01 21-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 315.0673999999998 0 1 AuxInfo=1/0/N:20,16,15,8,14,21,10,19,12,11,9,18,13,17,2,1,6,7,5,3,4/E:(20,21)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:29ClClO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s4;;s8;s8;s9;s10s11;s1s9;s11;s10;s12;s6s13;s2s14s17;s7s15;s16s19;s5s6;s8;s8;s14;s15;s16;s20;s6;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17403.inp" -scrdir="/scratch/" chk=000259241.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 000259241 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 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 5 6 6 6 7 8 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 19 20 21 13 18 7 7 21 17 21 28 19 9 10 22 23 11 13 12 15 12 14 16 17 18 24 19 25 20 26 18 20 27 29 1.7064 1.7198 1.2207 1.2202 1.2086 1.4248 1.4198 1.0231 1.481 1.507 1.5094 1.1096 1.111 1.4276 1.3862 1.4343 1.3811 1.4683 1.3884 1.3885 1.4175 1.401 1.0908 1.4121 1.0942 1.4032 1.0891 1.4107 1.3995 1.0964 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 21 3 3 4 9 9 9 10 10 22 8 8 11 8 8 12 9 9 12 10 10 11 1 1 9 11 11 18 10 10 19 12 12 20 6 6 13 2 2 14 7 7 15 16 16 19 5 5 6 6 6 6 7 7 7 8 8 8 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 20 20 20 21 21 21 21 28 28 4 19 19 10 22 23 22 23 23 11 13 13 12 15 15 12 14 14 11 16 16 9 17 17 18 24 24 19 25 25 20 26 26 13 18 18 14 17 17 15 20 20 19 27 27 6 29 29 123.807 115.9433 119.585 124.7667 117.5709 117.6624 102.7622 111.941 111.5391 112.5334 112.351 105.8876 110.7831 128.6466 120.5682 110.2844 129.02 120.6956 107.9913 120.7513 131.2563 108.1787 120.9779 130.8434 119.493 120.917 119.5791 117.9828 121.4844 120.531 117.528 122.3711 120.1008 118.5845 121.1732 120.2423 121.1282 120.3399 118.5116 118.2705 119.158 122.5713 118.5961 119.1254 122.2785 119.9354 120.3629 119.7017 122.5036 125.3181 112.1783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D70 D71 D72 D73 D74 D75 D76 21 21 28 28 17 17 28 28 3 3 4 4 10 10 22 22 23 23 9 9 22 22 23 23 8 8 13 13 8 8 11 11 8 8 15 15 8 8 12 12 9 9 14 14 9 9 12 12 10 10 11 11 1 1 9 9 11 11 24 24 10 10 25 25 12 12 26 26 6 6 13 13 7 7 15 15 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 17 17 17 17 21 21 21 21 19 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 13 18 13 18 5 29 5 29 15 20 15 20 11 13 11 13 11 13 12 15 12 15 12 15 12 14 12 14 1 17 1 17 11 16 11 16 19 25 19 25 10 16 10 16 18 24 18 24 20 26 20 26 6 18 6 18 2 17 2 17 7 20 7 20 19 27 19 27 2 14 2 14 16 27 16 27 50.3548 -131.3081 -139.0555 39.2816 2.0731 -178.005 -168.1931 11.7287 -179.8716 0.1248 0.182 -179.8215 -0.0861 179.3888 -121.0738 58.4011 120.4835 -60.0417 0.1419 -179.9101 120.723 -59.329 -119.8677 60.0804 0.0023 179.6741 -179.5214 0.1504 -2.3396 178.8501 177.0902 -1.7201 -0.1473 179.8791 179.8996 -0.074 -179.9471 0.0242 -0.0038 179.9676 0.0892 -179.9407 -179.5356 0.4345 0.862 -179.6351 -179.5532 -0.0503 0.0684 -179.8684 -179.8985 0.1648 1.7962 -176.5706 -179.4109 2.2223 179.5463 -0.311 0.0385 -179.8188 -179.9168 0.0868 0.1111 -179.8852 0.0129 -179.9824 179.9503 -0.045 0.5355 -179.6084 178.9156 -1.2283 179.9107 -0.094 -0.093 179.9023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 174 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 29 29 29 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= 11325 NPrTT= 57754 LenC2= 9318 LenP2D= 29834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.61D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00620 0.00928 0.01299 0.01343 0.01498 0.01518 0.01564 0.01628 0.01670 0.01715 0.01784 0.01852 0.01991 0.02017 0.02032 0.02070 0.02142 0.02143 0.02157 0.02165 0.02181 0.03432 0.04949 0.07121 0.08130 0.08500 0.09290 0.09506 0.15482 0.15834 0.15906 0.16000 0.16004 0.16019 0.19590 0.21674 0.22282 0.22649 0.23291 0.23738 0.23779 0.24557 0.24967 0.24986 0.24991 0.24999 0.25007 0.25040 0.26187 0.28878 0.30419 0.30770 0.32268 0.32508 0.32650 0.33439 0.34077 0.34293 0.34410 0.34691 0.34776 0.34918 0.35456 0.36267 0.38798 0.41194 0.41660 0.41929 0.42946 0.43430 0.43855 0.44161 0.45021 0.46352 0.46576 0.47602 0.48473 0.50192 0.77158 0.95175 0.99409 RFO step: Lambda=-4.18458343D-07. 1 2 0.00080728 0.00000085 0.00000064 0.00000006 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 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 D70 D71 D72 D73 D74 D75 D76 3.41892 3.44715 2.44198 2.44280 2.36620 2.68485 2.65143 1.93673 2.80011 2.86801 2.87604 2.09185 2.09187 2.69795 2.64502 2.70496 2.64588 2.77831 2.66687 2.67175 2.69240 2.65086 2.06517 2.67629 2.06580 2.66091 2.06864 2.69500 2.67530 2.06518 2.10384 2.18415 2.03826 2.03272 2.16260 2.06161 2.05898 1.78976 1.95272 1.94779 1.96204 1.96153 1.85292 1.92868 2.26217 2.09208 1.92346 2.25409 2.10563 1.89141 2.11158 2.28002 1.89144 2.10931 2.28243 2.06730 2.10399 2.11059 2.05123 2.13175 2.10012 2.05071 2.14729 2.08518 2.07696 2.11363 2.09260 2.14029 2.09959 2.04311 2.06562 2.06153 2.15603 2.06894 2.07052 2.14373 2.08002 2.12722 2.07595 2.19176 2.15837 1.93305 0.99624 -2.16730 -2.40749 0.71216 -0.03317 3.10630 -2.91337 0.22610 3.14145 0.00009 -0.00060 3.14122 0.00715 3.12375 -2.09927 1.01733 2.11053 -1.05606 -0.00358 3.13957 2.09640 -1.04364 -2.09744 1.04570 -0.00814 3.11519 -3.12753 -0.00420 -0.07300 3.12330 3.04159 -0.04529 -0.00105 -3.14065 3.13914 -0.00045 3.13994 -0.00125 0.00005 -3.14115 0.00567 -3.13820 -3.11529 0.02403 0.03201 -3.12293 -3.13243 -0.00419 0.00005 -3.14007 -3.13904 0.00403 0.09793 -3.02238 -3.09952 0.06336 3.13039 -0.01186 0.00189 -3.14036 -3.14057 0.00078 0.00065 -3.14119 0.00074 -3.14086 3.14088 -0.00072 -0.01489 3.12736 3.10595 -0.03499 3.14016 -0.00143 -0.00119 3.14041 0.00005 0.00007 0.00006 0.00008 -0.00001 -0.00006 0.00015 0.00001 0.00004 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00009 0.00003 -0.00001 -0.00003 0.00003 0.00009 0.00013 0.00006 0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00006 0.00003 0.00002 0.00005 0.00010 -0.00004 -0.00007 0.00009 -0.00004 -0.00004 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00003 -0.00003 0.00009 -0.00006 0.00004 0.00000 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00013 -0.00017 0.00004 0.00004 -0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00003 -0.00002 0.00000 0.00005 0.00003 -0.00008 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00006 0.00005 0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00005 0.00004 0.00004 0.00001 -0.00005 0.00002 0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00006 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00002 -0.00001 -0.00005 -0.00001 0.00001 -0.00001 -0.00012 -0.00004 -0.00001 0.00000 0.00005 -0.00001 -0.00009 0.00004 -0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00005 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00014 -0.00016 0.00002 0.00011 -0.00010 -0.00001 -0.00005 -0.00004 0.00009 -0.00005 0.00002 0.00003 0.00006 -0.00012 0.00006 0.00022 0.00051 0.00000 0.00029 -0.00032 -0.00035 -0.00011 -0.00014 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0.00025 -0.00002 -0.00013 0.00010 0.00018 -0.00027 -0.00019 0.00019 0.00000 0.00068 0.00049 -0.00023 -0.00042 -0.00013 -0.00032 -0.00011 -0.00001 -0.00007 0.00003 -0.00006 0.00004 -0.00014 -0.00004 -0.00039 -0.00021 -0.00019 -0.00001 0.00012 0.00002 0.00002 -0.00008 3.41905 3.44735 2.44203 2.44287 2.36619 2.68473 2.65177 1.93674 2.80021 2.86814 2.87603 2.09185 2.09189 2.69796 2.64522 2.70505 2.64585 2.77822 2.66690 2.67195 2.69269 2.65100 2.06522 2.67632 2.06589 2.66087 2.06869 2.69497 2.67538 2.06523 2.10399 2.18456 2.03807 2.03240 2.16292 2.06144 2.05883 1.78975 1.95267 1.94802 1.96187 1.96168 1.85279 1.92865 2.26205 2.09223 1.92345 2.25405 2.10568 1.89144 2.11149 2.28007 1.89146 2.10918 2.28255 2.06721 2.10433 2.11035 2.05135 2.13179 2.09996 2.05083 2.14723 2.08513 2.07697 2.11378 2.09244 2.14070 2.09906 2.04324 2.06571 2.06155 2.15593 2.06898 2.07064 2.14356 2.08015 2.12709 2.07595 2.19193 2.15866 1.93259 0.99455 -2.16878 -2.40970 0.71015 -0.03302 3.10639 -2.91271 0.22670 3.14096 -0.00049 -0.00009 -3.14154 0.00663 3.12351 -2.09955 1.01732 2.11029 -1.05602 -0.00339 3.13975 2.09644 -1.04361 -2.09759 1.04555 -0.00748 3.11554 -3.12711 -0.00409 -0.07335 3.12245 3.04155 -0.04584 -0.00086 -3.14075 3.13934 -0.00055 3.14000 -0.00124 0.00009 -3.14115 0.00514 -3.13839 -3.11547 0.02419 0.03237 -3.12268 -3.13245 -0.00431 0.00015 -3.13989 -3.13930 0.00384 0.09812 -3.02239 -3.09883 0.06385 3.13016 -0.01228 0.00176 -3.14068 -3.14068 0.00077 0.00058 -3.14116 0.00068 -3.14082 3.14074 -0.00076 -0.01528 3.12716 3.10576 -0.03499 3.14028 -0.00141 -0.00117 3.14033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000038 0.005124 0.000807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.090306e-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 3 4 5 6 6 6 7 8 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 19 20 21 13 18 7 7 21 17 21 28 19 9 10 22 23 11 13 12 15 12 14 16 17 18 24 19 25 20 26 18 20 27 29 1.8092 1.8242 1.2922 1.2927 1.2521 1.4208 1.4031 1.0249 1.4818 1.5177 1.5219 1.107 1.107 1.4277 1.3997 1.4314 1.4001 1.4702 1.4112 1.4138 1.4248 1.4028 1.0928 1.4162 1.0932 1.4081 1.0947 1.4261 1.4157 1.0928 1.1133 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 17 17 21 3 3 4 9 9 9 10 10 22 8 8 11 8 8 12 9 9 12 10 10 11 1 1 9 11 11 18 10 10 19 12 12 20 6 6 13 2 2 14 7 7 15 16 16 19 5 5 6 6 6 6 7 7 7 8 8 8 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 20 20 20 21 21 21 21 28 28 4 19 19 10 22 23 22 23 23 11 13 13 12 15 15 12 14 14 11 16 16 9 17 17 18 24 24 19 25 25 20 26 26 13 18 18 14 17 17 15 20 20 19 27 27 6 29 29 125.1426 116.7836 116.4663 123.9076 118.1214 117.971 102.5457 111.8824 111.6004 112.4167 112.3872 106.1644 110.505 129.6127 119.8674 110.2062 129.1501 120.6437 108.3699 120.9846 130.6353 108.3712 120.8548 130.7738 118.4476 120.5495 120.9278 117.527 122.1405 120.3281 117.4973 123.0309 119.4719 119.0009 121.1021 119.897 122.6298 120.2976 117.0614 118.3514 118.1171 123.5315 118.5413 118.632 122.8268 119.1765 121.8806 118.9429 125.5788 123.6657 110.7555 -DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 D70 D71 D72 D73 D74 D75 21 21 28 28 17 17 28 28 3 3 4 4 10 10 22 22 23 23 9 9 22 22 23 23 8 8 13 13 8 8 11 11 8 8 15 15 8 8 12 12 9 9 14 14 9 9 12 12 10 10 11 11 1 1 9 9 11 11 24 24 10 10 25 25 12 12 26 26 6 6 13 13 7 7 15 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 17 17 17 17 21 21 21 21 19 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 13 18 13 18 5 29 5 29 15 20 15 20 11 13 11 13 11 13 12 15 12 15 12 15 12 14 12 14 1 17 1 17 11 16 11 16 19 25 19 25 10 16 10 16 18 24 18 24 20 26 20 26 6 18 6 18 2 17 2 17 7 20 7 20 19 27 19 27 2 14 2 14 16 27 16 57.0805 -124.177 -137.9389 40.8036 -1.9003 177.9779 -166.9235 12.9547 179.9917 0.0051 -0.0346 -180.0212 0.4098 178.9777 -120.2794 58.2886 120.9245 -60.5076 -0.2051 179.8838 120.1148 -59.7962 -120.1747 59.9142 -0.4662 178.4872 -179.1941 -0.2407 -4.1828 178.9517 174.2704 -2.5951 -0.0604 -179.9458 179.8594 -0.026 179.9056 -0.0718 0.0026 -179.9748 0.3246 -179.8053 -178.493 1.3771 1.834 -178.9308 -179.4749 -0.2398 0.0028 -179.9129 -179.8535 0.2307 5.6111 -173.1697 -177.5892 3.63 179.358 -0.6797 0.1083 -179.9294 -179.9412 0.0447 0.037 -179.9771 0.0424 -179.9581 179.9592 -0.0413 -0.8529 179.1847 177.9578 -2.0045 179.9178 -0.0817 -0.0681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 315.0673999999998 AuxInfo=1/0/N:20,16,15,8,14,21,10,19,12,11,9,18,13,17,2,1,6,7,5,3,4/E:(20,21)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:29ClClO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s4;;s8;s8;s9;s10s11;s1s9;s11;s10;s12;s6s13;s2s14s17;s7s15;s16s19;s5s6;s8;s8;s14;s15;s16;s20;s6;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.419719 0.000000 9.311997 10.001394 0.000000 8.348447 10.223429 2.162805 0.000000 2.789079 4.788102 10.977920 10.285678 0.000000 3.040968 2.980854 10.579744 10.175548 2.306666 0.000000 8.275052 9.492525 1.220675 1.220225 10.056962 9.767984 0.000000 3.182782 5.986283 6.136962 5.237165 5.204659 5.080076 5.094092 0.000000 2.676206 4.495573 6.981899 6.442733 4.243974 3.733329 6.084291 1.506968 0.000000 4.627462 6.311655 4.701570 4.106411 6.409735 6.078668 3.740280 1.509438 2.356763 0.000000 4.009927 3.966244 6.393090 6.306194 5.108996 4.236702 5.691791 2.415742 1.427621 2.350997 0.000000 4.996090 5.284815 4.924878 4.940375 6.361544 5.681080 4.246908 2.415903 2.342874 1.434262 1.468339 0.000000 1.706370 4.013137 8.367916 7.768289 3.048533 2.475461 7.459339 2.607964 1.386156 3.721490 2.443835 3.660080 0.000000 4.547678 2.683803 7.372341 7.542540 5.040477 3.759159 6.815330 3.729843 2.448001 3.715825 1.388398 2.602373 2.842478 0.000000 5.788562 7.625590 3.577714 2.728068 7.666222 7.448816 2.487881 2.609725 3.717461 1.381063 3.662809 2.446784 5.057852 4.978942 0.000000 6.374021 5.874796 4.133359 4.740094 7.590192 6.800632 3.775534 3.732793 3.706387 2.456674 2.598237 1.388537 4.973493 3.292000 2.853954 0.000000 2.721533 2.704061 9.163493 8.828022 2.867035 1.424847 8.373722 3.869008 2.422964 4.721667 2.812173 4.257521 1.417547 2.465977 6.100917 5.383984 0.000000 4.013704 1.719774 8.696000 8.696486 4.035178 2.459894 8.063000 4.268614 2.775800 4.684416 2.390778 3.816388 2.430797 1.401005 6.034118 4.667093 1.410739 0.000000 7.008195 8.021882 2.314527 2.315261 8.706586 8.321867 1.481035 3.845127 4.678484 2.388331 4.212829 2.765942 6.063118 5.341219 1.412117 2.426430 6.917999 6.581967 0.000000 7.266878 7.276569 2.730818 3.570876 8.687097 8.058973 2.483916 4.290660 4.690159 2.798124 3.822425 2.400290 6.043679 4.672263 2.462430 1.403188 6.634242 6.026803 1.399525 0.000000 3.065551 4.132627 11.354089 10.777599 1.208596 1.419804 10.474630 5.602190 4.445093 6.761299 5.175718 6.553650 3.118654 4.871508 8.086894 7.743770 2.509426 3.652438 9.070123 8.935522 0.000000 3.133916 6.543156 6.495146 5.391867 5.590296 5.375363 5.401689 1.109574 2.179833 2.189344 3.186632 3.191090 2.971929 4.428067 2.990492 4.440134 4.294745 4.845492 4.288403 4.879626 5.900306 0.000000 3.184319 6.534122 6.494775 5.397991 4.995729 5.365654 5.403487 1.110973 2.175898 2.188167 3.179941 3.184837 2.975548 4.423517 2.992527 4.433105 4.283633 4.837412 4.287788 4.874990 5.617428 1.772096 0.000000 5.638283 2.828769 7.268579 7.750130 5.987359 4.628562 6.884972 4.582982 3.446587 4.263588 2.167850 2.931520 3.933242 1.090847 5.376944 3.143636 3.449576 2.169219 5.459848 4.539642 5.773316 5.300857 5.297220 0.000000 5.956567 8.477724 3.904378 2.416729 8.000779 7.987084 2.693100 2.927815 4.289147 2.173221 4.523339 3.455403 5.526602 5.887543 1.094235 3.947827 6.712084 6.829017 2.177457 3.445491 8.503217 3.053283 3.059304 6.378754 0.000000 6.904383 5.460279 4.795429 5.699541 7.841891 6.859569 4.649107 4.578233 4.244801 3.451281 2.918084 2.163310 5.360252 3.134246 3.943098 1.089147 5.492499 4.529585 3.414937 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-0.05400 -0.13162 0.21324 1.17427 0.81373 0.73297 0.78326 0.95213 0.81744 0.85789 0.26113 -0.01793 0.25899 1.17428 0.81397 0.74516 0.53840 0.90220 0.95741 0.79114 0.16366 0.17133 0.21978 1.17430 0.81392 0.74646 0.61644 0.93089 0.95705 0.75761 0.17118 0.22600 0.20856 1.17431 0.81400 0.74823 0.55648 0.92031 0.95227 0.76985 0.02890 0.15211 0.23337 1.17429 0.81398 0.75532 0.26302 0.82502 0.91957 0.85060 -0.08098 -0.49997 0.17885 1.17432 0.81383 0.74018 0.71579 0.89891 0.84924 0.86093 0.17918 -0.02909 0.26849 1.17436 0.81393 0.76776 0.35360 0.78728 0.95180 0.84849 -0.04320 -0.26467 0.22704 1.17436 0.81402 0.75304 0.56759 0.94673 0.93104 0.74592 0.14178 0.11446 0.21463 1.17453 0.81423 0.79956 0.36578 0.94256 0.77580 0.80343 0.13248 0.12668 0.11812 0.50179 0.22970 0.50055 0.22667 0.51246 0.21660 0.50675 0.19356 0.51688 0.22901 0.50592 0.20882 0.48934 0.19861 0.51422 0.30220 -5.0168 -2.3024 2.7601 6.1715 -157.0459 -129.3751 -136.2686 2.0699 -10.4613 2.8809 -16.1494 11.5215 4.6279 2.0699 -10.4613 2.8809 -253.6200 -19.4325 -22.0250 64.7811 -52.1004 66.2267 61.9004 -3.4792 -1.7404 -11.9761 -10420.5429 -1957.6909 -273.6412 -30.9772 -69.3449 -30.8694 81.9477 105.6269 79.2353 -2071.7088 -1673.1467 -401.8402 90.5320 21.1557 41.3951 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 0 315.0673999999998 AuxInfo=1/0/N:20,16,15,8,14,21,10,19,12,11,9,18,13,17,2,1,6,7,5,3,4/E:(20,21)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:29ClClO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s4;;s8;s8;s9;s10s11;s1s9;s11;s10;s12;s6s13;s2s14s17;s7s15;s16s19;s5s6;s8;s8;s14;s15;s16;s20;s6;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.598204 0.000000 9.487545 10.155303 0.000000 8.465811 10.405525 2.281363 0.000000 3.131961 4.817954 11.195481 10.512610 0.000000 3.134234 3.026867 10.694820 10.282303 2.362375 0.000000 8.380832 9.613931 1.292240 1.292673 10.232868 9.831506 0.000000 3.258104 6.119542 6.238197 5.293990 5.411189 5.132709 5.127034 0.000000 2.764952 4.619017 7.078516 6.513254 4.408047 3.770069 6.119181 1.517684 0.000000 4.717495 6.435353 4.788414 4.165332 6.582571 6.127188 3.761209 1.521932 2.371310 0.000000 4.101014 4.085948 6.469793 6.374940 5.215196 4.263581 5.713354 2.420676 1.427692 2.353084 0.000000 5.087731 5.396947 5.000045 5.009626 6.480659 5.712936 4.265428 2.422828 2.350076 1.431403 1.470219 0.000000 1.809216 4.109333 8.477996 7.856123 3.230294 2.496294 7.510672 2.640329 1.399685 3.752919 2.446984 3.674921 0.000000 4.655704 2.779498 7.445253 7.627719 5.105746 3.775467 6.844684 3.759892 2.470713 3.737511 1.411247 2.618322 2.851257 0.000000 5.891253 7.762684 3.652623 2.766613 7.863359 7.518081 2.491307 2.639582 3.751556 1.400139 3.682846 2.460150 5.110968 5.014702 0.000000 6.490490 5.979245 4.178873 4.814026 7.702478 6.844282 3.782763 3.764869 3.737524 2.474603 2.622112 1.413830 5.008152 3.312718 2.870168 0.000000 2.814888 2.795248 9.279719 8.932952 2.953111 1.420763 8.436308 3.914812 2.457424 4.767850 2.843523 4.293056 1.424758 2.492350 6.166584 5.434373 0.000000 4.114481 1.824153 8.774647 8.780770 4.081386 2.469172 8.095588 4.297340 2.794901 4.706734 2.406089 3.830200 2.431580 1.402774 6.072962 4.689585 1.426131 0.000000 7.115707 8.144520 2.381286 2.379784 8.873486 8.382070 1.481757 3.876353 4.711678 2.407727 4.233676 2.783714 6.110675 5.370498 1.416231 2.435280 6.978519 6.613854 0.000000 7.391656 7.386840 2.771136 3.652103 8.826232 8.115836 2.492033 4.335654 4.732595 2.830625 3.852518 2.431466 6.093488 4.699930 2.486712 1.408095 6.695995 6.057350 1.415709 0.000000 3.287567 4.084137 11.492985 10.929129 1.252140 1.403075 10.571693 5.718407 4.520372 6.849673 5.202361 6.593510 3.199934 4.857941 8.201620 7.780348 2.506408 3.620730 9.157617 8.997460 0.000000 3.177684 6.665000 6.595198 5.443119 5.838841 5.434911 5.433831 1.106958 2.186553 2.196938 3.183578 3.190164 3.003490 4.445940 3.017616 4.463251 4.336892 4.866201 4.315855 4.918067 6.049807 0.000000 3.267089 6.674063 6.596630 5.444346 5.203081 5.418345 5.435107 1.106970 2.183046 2.196581 3.184996 3.190276 3.011360 4.458711 3.017818 4.463684 4.329929 4.871495 4.316564 4.918571 5.741651 1.770032 0.000000 5.747422 2.897508 7.333576 7.841573 6.027395 4.639306 6.914859 4.616785 3.472629 4.289061 2.197019 2.956242 3.943838 1.092843 5.413858 3.166307 3.473688 2.170316 5.490578 4.565974 5.738129 5.319517 5.337828 0.000000 6.065486 8.627266 3.968877 2.416023 8.236412 8.074867 2.684945 2.968637 4.333888 2.196371 4.548969 3.470277 5.596651 5.931094 1.093174 3.962547 6.791232 6.879003 2.173509 3.462961 8.655269 3.098303 3.098474 6.420530 0.000000 7.022223 5.545950 4.833855 5.781740 7.920030 6.892783 4.661939 4.611911 4.275261 3.471998 2.944736 2.190023 5.388612 3.149072 3.964846 1.094679 5.535921 4.545911 3.429981 2.172018 7.894488 5.328675 5.328729 2.648984 5.057147 0.000000 8.462547 8.037851 2.412038 3.960909 9.796134 9.033706 2.676833 5.428400 5.774367 3.922514 4.792307 3.437748 7.112460 5.468749 3.458879 2.191464 7.621145 6.860983 2.167026 1.092847 9.944714 5.993535 5.993950 5.150475 4.336376 2.531004 0.000000 3.972255 2.724038 11.256119 10.962755 3.224689 1.024871 10.450239 5.903938 4.495933 6.806067 4.805003 6.266923 3.306634 4.096285 8.201130 7.300047 2.093139 2.723689 8.986863 8.618037 2.073814 6.146216 6.300954 4.812593 8.809603 7.233459 9.484563 0.000000 4.132791 4.531830 12.562270 12.006907 2.086343 2.077301 11.647943 6.767891 5.563642 7.914788 6.211533 7.630344 4.211804 5.753203 9.273269 8.793113 3.419269 4.428653 10.226827 10.038096 1.113303 7.025039 6.809584 6.567942 9.720174 8.852704 10.971342 2.268489 0.000000 0.5509278 0.1210816 0.1018028 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= 226 226 227 227 227 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 11325 NPrTT= 57754 LenC2= 9269 LenP2D= 29599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.84D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 227 227 227 227 227 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1791.77692883776 -1791.07522677444 0.701702063325 -1789.31387391801 1.761352856425 -1791.97776320566 -2.663889287643 -1792.18341036813 -0.205647162471 -1792.20165111559 -0.018240747466 -1792.22162734535 -0.019976229761 -1792.23143541759 -0.009808072236 -1792.23333988262 -0.001904465029 -1792.23355060403 -0.000210721412 -1792.23361425132 -0.000063647294 -1792.23363339294 -0.000019141620 -1792.23364311013 -0.000009717187 -1792.23364475890 -0.000001648765 -1792.23364829686 -0.000003537962 -1792.23364855547 -0.000000258614 -1792.23364842489 0.000000130586 -1792.23364857877 -0.000000153878 -1792.23364861433 -0.000000035570 -1792.23364861693 -0.000000002599 -1792.23364861714 -0.000000000210 -1792.23364861716 -0.000000000015 -1792.23364861713 0.000000000031 -1792.23364862 23 1.787010268787e+03 -7.831870643063e+03 2.447544368762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654442. IVT= 197204 IEndB= 197204 NGot= 939524096 MDV= 507043987 LenX= 507043987 LenY= 506984982 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.97375993e+00 -9.05841742e-01 1.08590631e+00 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 17 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.008168760 0.048648392 0.008591300 -0.031844394 -0.036371243 0.002919138 0.060876238 -0.074804803 -0.003118149 0.022805303 0.094439509 -0.002894369 0.019461002 0.032739098 -0.055545207 -0.001528706 0.002090102 0.000320425 -0.069227503 -0.017284410 0.004987827 -0.000785873 0.008011937 -0.000474919 0.008588441 -0.005288211 -0.001670676 -0.009845358 -0.006507177 0.000768283 0.008735429 0.014739028 -0.001095682 -0.012807417 0.013450135 0.000589625 0.007780694 -0.033560650 -0.002773322 -0.001922700 -0.009423914 0.001054554 0.011185929 0.007505710 -0.000864614 0.006289755 -0.009374636 -0.000299631 -0.011171270 0.005990177 -0.000100947 0.025430403 0.020525394 -0.001573849 -0.007532188 0.003932155 0.000450592 0.007049834 -0.013850366 -0.000278736 -0.013279073 -0.039845603 0.047836035 0.000225001 -0.000599486 -0.001114941 0.000361645 -0.000919367 0.001704229 -0.000856045 -0.002204305 0.000072283 0.001048131 -0.000898973 -0.000020380 -0.000289704 -0.003751696 0.000101404 0.000001694 0.002791622 -0.000042224 -0.004215733 0.000644798 -0.000957959 -0.006364774 -0.000823217 0.003429909 0.094439509 0.021846369 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1792.26239779155 -1792.26242318897 -0.000025397428 -1792.26242023181 0.000002957166 -1792.26242371573 -0.000003483919 -1792.26242378900 -0.000000073274 -1792.26242382869 -0.000000039689 -1792.26242385244 -0.000000023754 -1792.26242385373 -0.000000001287 -1792.26242385380 -0.000000000066 -1792.26242385376 0.000000000037 -1792.26242385 10 1.785711461360e+03 -7.766536532366e+03 2.415593817298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654442. IVT= 197204 IEndB= 197204 NGot= 939524096 MDV= 507043987 LenX= 507043987 LenY= 506984982 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= 29403 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.738404 -100.728527 -18.803360 -18.803329 -18.764183 -14.214485 -14.068067 -10.022098 -10.004686 -10.002608 -10.001524 -9.984835 -9.959130 -9.958600 -9.956973 -9.954472 -9.953663 -9.948182 -9.947808 -9.946931 -9.944163 -9.217313 -9.207404 -7.043129 -7.033502 -7.029339 -7.028947 -7.019389 -7.018754 -1.112389 -0.975103 -0.956908 -0.898497 -0.856521 -0.830593 -0.821047 -0.797517 -0.763073 -0.740366 -0.714719 -0.705588 -0.664803 -0.656447 -0.610416 -0.589619 -0.577738 -0.553836 -0.540115 -0.522975 -0.503575 -0.486051 -0.482604 -0.472236 -0.463722 -0.451161 -0.438588 -0.434698 -0.429889 -0.426754 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0.12288 0.09063 -0.09580 0.02127 0.00413 -0.08503 -0.03986 -0.09624 0.06012 -1.59119 -0.05060 0.02050 0.07007 0.02285 -0.03495 -0.02527 0.04798 -0.05110 -0.11564 -0.07417 -0.08945 -0.01421 -0.00583 -0.00858 -0.00830 0.00474 -0.02688 -0.00252 -0.02129 -0.02234 0.00149 0.01605 0.00515 -0.00216 0.00357 -0.00009 -0.11441 0.00450 -0.01182 -0.02315 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22399 0.97511 1.00923 1.09526 0.92325 1.80207 1.78296 1.80213 0.22694 0.22884 0.22746 0.91924 0.67160 0.91411 0.90514 0.58189 0.94864 0.74384 1.22401 0.97484 1.00993 1.09015 0.92939 1.79443 1.79045 1.80245 0.22786 0.22824 0.22776 0.81836 0.76705 0.91493 0.79469 0.71680 0.97349 1.13276 0.85882 0.99142 0.92923 1.17260 1.07132 1.04185 0.34590 0.29144 0.37214 1.13276 0.85882 0.99136 0.92921 1.33703 0.90610 1.04279 0.43463 0.20155 0.37306 1.13256 0.85915 0.98001 0.85861 1.28348 1.04219 1.04019 0.40282 0.34127 0.27117 1.15917 0.83112 0.82472 0.73093 0.94979 1.10343 1.06204 0.12702 0.35654 0.29155 1.15966 0.83046 0.89382 0.65019 1.00246 0.94394 0.96188 0.17187 0.05522 0.31371 1.17419 0.81414 0.72126 0.68651 0.84607 0.91717 0.94477 0.18037 0.14424 0.25815 1.17435 0.81371 0.75302 0.38786 0.91100 0.90700 0.77849 -0.19402 -0.12893 0.19500 1.17438 0.81372 0.75272 0.44243 0.92327 0.90010 0.76291 -0.11892 -0.18990 0.20973 1.17433 0.81371 0.75342 0.46680 0.91112 0.91683 0.78814 -0.06573 -0.25379 0.21759 1.17437 0.81369 0.75671 0.46896 0.91044 0.92829 0.76460 -0.05757 -0.14022 0.21512 1.17441 0.81375 0.72880 0.83833 0.93459 0.77536 0.84535 0.21634 -0.01302 0.25017 1.17431 0.81399 0.74694 0.54628 0.89621 0.95542 0.78460 0.15662 0.16923 0.21978 1.17433 0.81393 0.74768 0.62025 0.92332 0.95608 0.75207 0.16989 0.21729 0.20794 1.17435 0.81402 0.74855 0.56616 0.91360 0.94514 0.76433 0.02991 0.14643 0.23469 1.17430 0.81403 0.75564 0.29066 0.82985 0.90996 0.84725 -0.07793 -0.47769 0.18689 1.17447 0.81383 0.73878 0.74704 0.87459 0.81551 0.84844 0.14338 -0.05116 0.26385 1.17439 0.81397 0.76822 0.36067 0.77783 0.94966 0.84356 -0.07396 -0.25558 0.22524 1.17438 0.81403 0.75460 0.57169 0.94496 0.92536 0.74234 0.13539 0.11394 0.21470 1.17458 0.81428 0.79866 0.37166 0.93500 0.75995 0.80098 0.14132 0.13877 0.11270 0.50206 0.22558 0.50150 0.22141 0.50997 0.21673 0.50596 0.19194 0.51405 0.23470 0.50600 0.20416 0.48787 0.19380 0.51026 0.31384 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 Cl Cl O O O N N C C C C C C C C C C C C C C H H H H H H H H 0.018289 -0.028665 -0.207501 -0.207320 -0.211457 -0.436309 0.016793 -0.686881 0.402513 0.329561 0.277580 0.165611 -0.564067 -0.463380 -0.582778 -0.337172 0.747034 -0.368726 0.415999 -0.391385 -0.047912 0.272360 0.277092 0.273305 0.302102 0.251243 0.289844 0.318330 0.175898 0.00000 -1.83625375e+00 -1.00743264e+00 1.21902108e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6673 -2.5606 3.0984 6.1596 -163.6780 -130.0842 -137.8729 3.3908 -11.8537 3.2963 -19.7997 13.7942 6.0055 3.3908 -11.8537 3.2963 -259.9502 -21.8423 -23.4549 71.7765 -62.5584 76.9447 66.9042 -5.4394 -3.2474 -13.9011 -10939.7587 -2017.6422 -310.2127 21.9208 -101.2111 -26.8431 70.3933 108.2782 68.8329 -2149.5996 -1758.0534 -419.4591 99.3041 25.1547 47.0107 0 -1792.2624239 9.429E-9 5.418E-5 -14.7205726,10.2556482,4.4649244,2.5209678,-8.8129181,2.4507174 C01 [X(C14H8Cl2N2O3)] -1.8362537 -1.0074326 1.2190211 @ 0.000017278 0.000058494 0.000010402 -0.000057894 -0.000040289 0.000002313 0.000001506 -0.000078317 0.000051528 -0.000025428 0.000096469 0.000054775 -0.000009738 -0.000005847 0.000002804 0.000151534 -0.000131840 0.000063390 0.000055262 0.000004393 -0.000149364 0.000010348 0.000012146 -0.000069896 0.000042021 -0.000112667 0.000029379 0.000041550 0.000031274 0.000007220 0.000086876 0.000023557 -0.000047311 -0.000137698 0.000032066 0.000048420 -0.000029797 0.000102461 0.000016523 0.000049134 0.000052321 -0.000004541 -0.000040406 -0.000046510 0.000010415 0.000072313 -0.000036640 -0.000013444 -0.000015983 -0.000055698 0.000051121 -0.000109597 0.000029922 0.000002278 0.000025983 0.000018961 0.000036253 -0.000058908 0.000006270 0.000012010 -0.000042180 0.000102891 -0.000148460 0.000006266 -0.000002350 0.000000879 0.000006707 0.000027053 0.000012987 -0.000012930 -0.000016811 0.000006317 0.000010025 0.000029514 0.000002962 0.000019063 -0.000021285 -0.000006926 0.000005527 -0.000017679 -0.000003173 -0.000022007 -0.000037690 -0.000036012 -0.000038827 -0.000024166 0.000057150 315.0673999999998 AuxInfo=1/0/N:20,16,15,8,14,21,10,19,12,11,9,18,13,17,2,1,6,7,5,3,4/E:(20,21)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:29ClClO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s4;;s8;s8;s9;s10s11;s1s9;s11;s10;s12;s6s13;s2s14s17;s7s15;s16s19;s5s6;s8;s8;s14;s15;s16;s20;s6;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000259241 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H8Cl2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.0673999999998 0 1 AuxInfo=1/0/N:20,16,15,8,14,21,10,19,12,11,9,18,13,17,2,1,6,7,5,3,4/E:(20,21)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:29ClClO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s4;;s8;s8;s9;s10s11;s1s9;s11;s10;s12;s6s13;s2s14s17;s7s15;s16s19;s5s6;s8;s8;s14;s15;s16;s20;s6;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18000.inp" -scrdir="/scratch/" chk=000259241-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259241 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 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000170 0.000054 0.019887 0.004800 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.654499e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1772.9688792022 242 560 242 82 82 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 29 29 29 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 0 315.0673999999998 AuxInfo=1/0/N:20,16,15,8,14,21,10,19,12,11,9,18,13,17,2,1,6,7,5,3,4/E:(20,21)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:29ClClO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s4;;s8;s8;s9;s10s11;s1s9;s11;s10;s12;s6s13;s2s14s17;s7s15;s16s19;s5s6;s8;s8;s14;s15;s16;s20;s6;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.598204 0.000000 9.487544 10.155302 0.000000 8.465810 10.405524 2.281363 0.000000 3.131961 4.817954 11.195480 10.512610 0.000000 3.134233 3.026867 10.694819 10.282302 2.362375 0.000000 8.380832 9.613930 1.292239 1.292673 10.232868 9.831506 0.000000 3.258104 6.119542 6.238197 5.293989 5.411189 5.132708 5.127035 0.000000 2.764951 4.619017 7.078516 6.513254 4.408047 3.770069 6.119181 1.517684 0.000000 4.717495 6.435353 4.788414 4.165332 6.582571 6.127187 3.761210 1.521932 2.371310 0.000000 4.101013 4.085948 6.469793 6.374940 5.215196 4.263580 5.713355 2.420676 1.427692 2.353084 0.000000 5.087731 5.396947 5.000044 5.009626 6.480658 5.712935 4.265428 2.422828 2.350076 1.431403 1.470219 0.000000 1.809215 4.109333 8.477995 7.856123 3.230294 2.496294 7.510672 2.640329 1.399685 3.752919 2.446983 3.674921 0.000000 4.655703 2.779498 7.445253 7.627719 5.105746 3.775466 6.844684 3.759892 2.470712 3.737511 1.411247 2.618321 2.851257 0.000000 5.891252 7.762683 3.652622 2.766612 7.863359 7.518081 2.491308 2.639582 3.751556 1.400139 3.682847 2.460150 5.110968 5.014701 0.000000 6.490491 5.979245 4.178873 4.814026 7.702478 6.844282 3.782763 3.764870 3.737525 2.474604 2.622113 1.413831 5.008152 3.312718 2.870169 0.000000 2.814888 2.795247 9.279718 8.932952 2.953110 1.420763 8.436309 3.914812 2.457424 4.767850 2.843522 4.293056 1.424759 2.492349 6.166584 5.434373 0.000000 4.114480 1.824153 8.774647 8.780770 4.081385 2.469171 8.095589 4.297340 2.794901 4.706734 2.406089 3.830200 2.431580 1.402775 6.072962 4.689586 1.426130 0.000000 7.115707 8.144520 2.381285 2.379783 8.873487 8.382070 1.481756 3.876354 4.711678 2.407728 4.233677 2.783715 6.110675 5.370498 1.416232 2.435280 6.978520 6.613855 0.000000 7.391656 7.386840 2.771135 3.652102 8.826232 8.115836 2.492032 4.335655 4.732595 2.830625 3.852518 2.431467 6.093488 4.699930 2.486712 1.408095 6.695996 6.057351 1.415709 0.000000 3.287568 4.084137 11.492985 10.929128 1.252140 1.403075 10.571693 5.718407 4.520373 6.849673 5.202361 6.593509 3.199934 4.857941 8.201620 7.780349 2.506408 3.620730 9.157618 8.997461 0.000000 3.177684 6.665000 6.595197 5.443119 5.838841 5.434911 5.433831 1.106958 2.186553 2.196937 3.183578 3.190164 3.003490 4.445940 3.017616 4.463251 4.336892 4.866200 4.315856 4.918067 6.049808 0.000000 3.267089 6.674062 6.596629 5.444346 5.203081 5.418345 5.435108 1.106970 2.183046 2.196581 3.184996 3.190275 3.011359 4.458711 3.017818 4.463685 4.329929 4.871495 4.316565 4.918571 5.741651 1.770033 0.000000 5.747423 2.897508 7.333576 7.841572 6.027395 4.639306 6.914859 4.616786 3.472630 4.289061 2.197020 2.956242 3.943839 1.092844 5.413858 3.166308 3.473688 2.170317 5.490579 4.565975 5.738129 5.319516 5.337828 0.000000 6.065486 8.627266 3.968877 2.416023 8.236412 8.074867 2.684945 2.968637 4.333888 2.196371 4.548969 3.470277 5.596651 5.931093 1.093174 3.962547 6.791233 6.879003 2.173510 3.462961 8.655269 3.098303 3.098474 6.420530 0.000000 7.022223 5.545949 4.833855 5.781740 7.920029 6.892782 4.661939 4.611912 4.275261 3.471998 2.944737 2.190024 5.388612 3.149072 3.964847 1.094679 5.535921 4.545911 3.429981 2.172019 7.894487 5.328675 5.328729 2.648984 5.057147 0.000000 8.462547 8.037851 2.412038 3.960909 9.796134 9.033705 2.676833 5.428400 5.774368 3.922515 4.792308 3.437749 7.112460 5.468749 3.458879 2.191464 7.621145 6.860983 2.167026 1.092848 9.944714 5.993535 5.993950 5.150475 4.336376 2.531004 0.000000 3.972255 2.724038 11.256118 10.962754 3.224689 1.024871 10.450239 5.903938 4.495932 6.806067 4.805002 6.266922 3.306633 4.096284 8.201129 7.300047 2.093138 2.723688 8.986862 8.618037 2.073814 6.146215 6.300953 4.812593 8.809602 7.233458 9.484563 0.000000 4.132792 4.531831 12.562270 12.006907 2.086343 2.077301 11.647943 6.767891 5.563642 7.914788 6.211532 7.630344 4.211805 5.753203 9.273269 8.793114 3.419270 4.428653 10.226827 10.038097 1.113303 7.025039 6.809584 6.567943 9.720174 8.852704 10.971343 2.268490 0.000000 C14H8Cl2N2O3 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 0 315.0673999999998 AuxInfo=1/0/N:20,16,15,8,14,21,10,19,12,11,9,18,13,17,2,1,6,7,5,3,4/E:(20,21)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1/rA:29ClClO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s4;;s8;s8;s9;s10s11;s1s9;s11;s10;s12;s6s13;s2s14s17;s7s15;s16s19;s5s6;s8;s8;s14;s15;s16;s20;s6;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5509278 0.1210816 0.1018028 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= 11325 NPrTT= 57754 LenC2= 9269 LenP2D= 29599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.84D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 227 227 227 227 227 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1791.79964713979 -1791.03217354018 0.767473599604 -1785.29108965693 5.741083883259 -1785.29108532112 0.000004335805 -1772.62899845067 12.662086870454 -1759.54773259126 13.081265859406 -1783.27523174850 -23.727499157241 -1787.90827972478 -4.633047976276 -1790.80243700880 -2.894157284026 -1791.06674573202 -0.264308723214 -1791.93658072643 -0.869834994410 -1792.06485215017 -0.128271423744 -1792.23658924167 -0.171737091496 -1792.25244005666 -0.015850814998 -1792.25702257121 -0.004582514544 -1792.26006342803 -0.003040856822 -1792.26157965225 -0.001516224216 -1792.26178941705 -0.000209764805 -1792.26229139772 -0.000501980672 -1792.26239592277 -0.000104525048 -1792.26241697399 -0.000021051218 -1792.26243271151 -0.000015737524 -1792.26243726720 -0.000004555683 -1792.26243795710 -0.000000689903 -1792.26243802161 -0.000000064515 -1792.26243804883 -0.000000027216 -1792.26243804970 -0.000000000874 -1792.26243804986 -0.000000000158 -1792.26243804982 0.000000000044 -1792.26243805 29 1.785711406456e+03 -7.766536433050e+03 2.415593709342e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654834. IVT= 197596 IEndB= 197596 NGot= 939524096 MDV= 507043595 LenX= 507043595 LenY= 506984590 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= 29403 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439466198. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.46D-14 1.11D-09 XBig12= 1.36D+03 2.17D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.46D-14 1.11D-09 XBig12= 6.50D+02 7.51D+00. 87 vectors produced by pass 2 Test12= 1.46D-14 1.11D-09 XBig12= 1.96D+00 1.89D-01. 87 vectors produced by pass 3 Test12= 1.46D-14 1.11D-09 XBig12= 3.24D-03 5.88D-03. 85 vectors produced by pass 4 Test12= 1.46D-14 1.11D-09 XBig12= 1.06D-06 1.17D-04. 31 vectors produced by pass 5 Test12= 1.46D-14 1.11D-09 XBig12= 1.39D-10 1.09D-06. 3 vectors produced by pass 6 Test12= 1.46D-14 1.11D-09 XBig12= 2.44D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 467 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.946 -1.158 214.077 3.084 -0.053 86.815 719.792 -1.992 528.731 16.344 -2.440 152.301 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2507.800S 2018-02-21T07:33:20.000+01:00 -100.73840 -100.72854 -18.80336 -18.80333 -18.76418 -14.21449 -14.06806 -10.02209 -10.00469 -10.00261 -10.00153 -9.98484 -9.95913 -9.95860 -9.95697 -9.95447 -9.95366 -9.94818 -9.94781 -9.94693 -9.94416 -9.21731 -9.20741 -7.04313 -7.03351 -7.02934 -7.02895 -7.01940 -7.01876 -1.11239 -0.97510 -0.95691 -0.89850 -0.85652 -0.83059 -0.82105 -0.79752 -0.76307 -0.74037 -0.71472 -0.70559 -0.66480 -0.65645 -0.61042 -0.58962 -0.57774 -0.55384 -0.54012 -0.52297 -0.50358 -0.48605 -0.48260 -0.47224 -0.46372 -0.45116 -0.43859 -0.43470 -0.42989 -0.42676 -0.41614 -0.40496 -0.39417 -0.38857 -0.37619 -0.36940 -0.36855 -0.36170 -0.34985 -0.33727 -0.33643 -0.31765 -0.30601 -0.29096 -0.28460 -0.27319 -0.26564 -0.26153 -0.26055 -0.24669 -0.24168 -0.23132 -0.22662 -0.14505 -0.09526 -0.08364 -0.06908 -0.06274 -0.05331 -0.02932 -0.01829 0.03547 0.04492 0.05123 0.07124 0.08422 0.08869 0.09374 0.10419 0.11246 0.12414 0.13188 0.14422 0.14768 0.15652 0.16986 0.17130 0.18145 0.18723 0.18939 0.20919 0.21160 0.21754 0.22644 0.23196 0.24137 0.24965 0.25615 0.26413 0.27176 0.27334 0.28488 0.29005 0.29668 0.30623 0.30734 0.31115 0.31644 0.32209 0.33565 0.34286 0.35475 0.35569 0.35637 0.36397 0.37121 0.37481 0.37670 0.38134 0.39078 0.39876 0.40575 0.42096 0.42761 0.43488 0.43860 0.45937 0.46486 0.48057 0.48695 0.49582 0.50308 0.51026 0.51855 0.52051 0.53915 0.54698 0.55836 0.56381 0.57282 0.58117 0.58968 0.60940 0.61836 0.63810 0.64391 0.65628 0.66467 0.67323 0.67467 0.68619 0.69509 0.70719 0.72313 0.73578 0.73908 0.75264 0.77663 0.78376 0.78999 0.81054 0.83793 0.84491 0.85105 0.87021 0.88628 0.90158 0.91816 0.92849 0.94182 0.95414 0.99276 0.99955 1.02684 1.03545 1.06101 1.06778 1.07651 1.08811 1.12947 1.13589 1.15656 1.18093 1.20071 1.24505 1.29324 1.33220 1.37513 1.40852 1.42612 1.45342 1.54579 1.64140 1.75275 5.84699 5.87272 5.87791 5.88527 5.89801 5.92926 8.79148 8.87151 22.21631 22.38865 22.40425 22.49960 22.53616 22.56203 22.58474 22.61468 22.64210 22.68623 22.69733 22.71524 22.75837 22.79106 31.34277 31.45924 41.44553 41.49975 41.55573 217.69424 217.78691 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 Cl Cl O O O N N C C C C C C C C C C C C C C H H H H H H H H 0.018264 -0.028646 -0.207498 -0.207318 -0.211474 -0.436326 0.016796 -0.686849 0.402498 0.329503 0.277559 0.165623 -0.564056 -0.463376 -0.582680 -0.337146 0.747087 -0.368719 0.415927 -0.391410 -0.047873 0.272345 0.277086 0.273304 0.302087 0.251232 0.289844 0.318324 0.175889 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 20 21 Cl Cl O O O N N C C C C C C C C C C C C C C 0.018264 -0.028646 -0.207498 -0.207318 -0.211474 -0.118002 0.016796 -0.137418 0.402498 0.329503 0.277559 0.165623 -0.564056 -0.190072 -0.280593 -0.085913 0.747087 -0.368719 0.415927 -0.101566 0.128016 0.00000 -1.87330603e+00 1.07570949e+00 -1.09850393e+00 3.88946283e+02 -1.15803380e+00 2.14077119e+02 3.08415869e+00 -5.25192302e-02 8.68145417e+01 -5.4850 -3.0556 -0.0026 -0.0020 -0.0005 2.3381 35.7374 49.4811 64.3473 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 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 35.7313 49.4808 64.3467 69.6418 93.2281 95.3596 128.9883 149.8694 176.0619 196.1715 207.0740 211.2338 248.3880 282.1216 286.7283 322.8976 339.3402 357.3615 388.7138 431.5295 439.2042 465.3871 507.9233 526.0952 532.5398 556.3515 590.8286 595.3430 624.9288 648.8547 684.7239 704.2285 718.8653 726.5805 761.2823 764.6529 803.1766 841.6706 853.0692 880.3701 898.4092 907.4366 949.2905 969.1397 970.3822 991.0592 1035.3055 1073.6887 1110.8852 1123.8115 1135.4885 1173.3124 1184.3777 1200.9368 1219.3790 1220.4629 1272.0199 1317.1515 1342.1664 1361.5769 1376.5593 1396.9599 1421.9312 1431.9686 1435.0306 1443.6540 1463.6267 1480.0918 1562.7206 1591.2150 1609.5596 1621.4790 1654.6686 2950.1951 2995.8565 3040.4186 3149.2454 3171.8431 3175.0027 3186.8398 3502.9936 9.0024 13.0705 11.1490 9.4036 5.2327 10.3187 11.4363 7.9949 18.5926 5.4624 5.1174 3.3380 8.0057 9.6322 2.9097 6.3515 6.3603 12.4608 5.5597 4.8140 3.9011 7.0315 4.0095 4.7500 4.4516 1.4020 5.9243 5.0546 5.6044 6.9458 5.5138 5.3009 7.3754 6.1954 4.3732 5.6098 7.2927 6.6619 1.4318 1.6424 4.6377 1.6903 2.9852 1.9494 1.8314 1.3613 7.2299 2.0545 2.8626 1.7291 1.1476 2.6208 2.3908 2.6377 2.5893 2.9963 1.4424 3.5746 3.7763 9.3782 1.2947 5.4147 1.2546 3.3803 6.1473 3.0229 2.5548 3.6953 8.7496 8.1119 8.7536 7.7376 5.8543 1.0878 1.0616 1.0988 1.0909 1.0934 1.0930 1.0950 1.0769 0.0068 0.0189 0.0272 0.0269 0.0268 0.0553 0.1121 0.1058 0.3396 0.1239 0.1293 0.0878 0.2910 0.4517 0.1409 0.3902 0.4315 0.9376 0.4950 0.5282 0.4434 0.8973 0.6094 0.7746 0.7438 0.2557 1.2185 1.0555 1.2896 1.7229 1.5231 1.5489 2.2456 1.9270 1.4933 1.9325 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