Gaussian 09 GINC-KIMIK2031 CBGUSER 000295146 EM64L-G09RevD.01 16-Apr-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 281.07259999999985 0 1 AuxInfo=1/0/N:14,11,10,9,16,18,8,15,7,6,13,19,17,5,12,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:32ClClO1NC3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;;s5s7;s6;s7s9;s6;s3s4;s12;s7;s13;s13;s1s15;s16;s2s17s18;s8;s9;s4;s10;s11;s11;s11;s14;s14;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18200.inp" -scrdir="/scratch/" chk=000295146.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 000295146 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R32 R33 1 2 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 11 11 11 12 13 13 14 14 14 15 15 16 16 17 18 18 17 19 12 5 12 22 6 8 9 11 8 10 14 20 10 21 23 24 25 26 13 15 16 27 28 29 17 30 18 31 19 19 32 1.7118 1.7118 1.2136 1.4361 1.4053 1.0235 1.4217 1.4002 1.3986 1.4957 1.4034 1.4004 1.4938 1.0958 1.3973 1.0904 1.0871 1.0989 1.0987 1.0999 1.5065 1.3995 1.4016 1.1002 1.1002 1.097 1.3974 1.0925 1.3975 1.0931 1.4017 1.3981 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 12 4 4 6 5 5 9 8 8 10 5 5 7 6 6 10 7 7 9 6 6 6 24 24 25 3 3 4 12 12 15 7 7 7 27 27 28 13 13 17 13 13 18 1 1 15 16 16 19 2 2 17 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 22 22 6 8 8 9 11 11 10 14 14 7 20 20 10 21 21 9 23 23 24 25 26 25 26 26 4 13 13 15 16 16 27 28 29 28 29 29 17 30 30 18 31 31 15 19 19 19 32 32 17 18 18 126.3011 115.7512 117.9343 118.4224 121.2125 120.3644 118.2545 122.2019 119.5437 119.6275 119.4312 120.9412 120.3076 120.3245 119.3678 121.5013 119.4149 119.0838 119.9446 120.3358 119.7196 111.7429 111.7607 111.935 108.699 106.1799 106.2036 124.3219 122.946 112.7282 120.3797 118.673 120.9066 111.123 111.192 112.9388 106.8894 107.2014 107.1903 118.8591 120.9523 120.1831 119.9822 119.9474 120.0675 119.6019 119.9792 120.419 119.3263 120.5034 120.1694 119.8259 119.6726 120.5015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 22 22 5 5 22 22 4 4 8 8 4 4 6 6 5 5 11 11 5 5 5 9 9 9 10 10 14 14 8 8 14 14 8 8 8 10 10 10 6 6 21 21 3 3 4 4 12 12 16 16 12 12 15 15 13 13 30 30 13 13 31 31 1 1 15 15 16 16 32 32 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 5 12 12 12 12 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 14 14 14 14 14 14 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 8 6 8 3 13 3 13 9 11 9 11 7 20 7 20 10 21 10 21 24 25 26 24 25 26 5 20 5 20 9 23 9 23 27 28 29 27 28 29 7 23 7 23 15 16 15 16 17 30 17 30 18 31 18 31 1 19 1 19 19 32 19 32 2 18 2 18 2 17 2 17 176.6347 -3.674 -1.9947 177.6966 -0.8855 179.8093 177.7173 -1.588 179.5665 -0.4787 -0.1276 179.8273 -179.6092 0.5162 0.0762 -179.7985 0.0818 -179.9527 -179.8742 0.0912 -60.0441 62.0176 -178.9921 119.9102 -118.0281 0.9622 0.0238 179.8997 179.9634 -0.1607 -0.0701 179.9554 179.9912 0.0167 -60.7004 58.2352 178.7851 119.2384 -121.826 -1.2761 0.0162 179.9909 -179.9493 0.0253 116.4459 -61.2535 -64.2378 118.0628 -178.3947 0.7537 -0.7473 178.4012 178.5352 -0.841 0.8483 -178.5278 -179.803 0.1681 1.0419 -178.987 -0.3569 179.9932 179.0185 -0.6314 0.1872 -179.7173 -179.7838 0.3117 179.8794 -0.216 -0.4695 179.4351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 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 32 32 32 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= 11026 NPrTT= 55051 LenC2= 9184 LenP2D= 29054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.97D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00381 0.00783 0.00826 0.00908 0.01418 0.01474 0.01582 0.01624 0.01691 0.01785 0.01897 0.02013 0.02069 0.02086 0.02087 0.02094 0.02099 0.02102 0.02105 0.02109 0.02117 0.02118 0.02163 0.02354 0.04681 0.06963 0.07179 0.07265 0.07267 0.14465 0.15111 0.15790 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16018 0.16071 0.16114 0.21073 0.22118 0.22371 0.22842 0.23512 0.23681 0.24073 0.24620 0.24673 0.24979 0.24999 0.25006 0.25675 0.25939 0.27838 0.32771 0.32926 0.33181 0.33655 0.33684 0.33720 0.33789 0.33913 0.34004 0.34136 0.34460 0.34482 0.34576 0.34609 0.34796 0.35189 0.37540 0.40433 0.41283 0.41943 0.42626 0.43202 0.43841 0.44415 0.44863 0.45375 0.45432 0.45873 0.45947 0.46269 0.49323 0.54213 0.91101 RFO step: Lambda=-1.35555481D-08. 1 2 0.00076115 0.00000035 0.00000026 0.00000021 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 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 3.42336 3.41428 2.40045 2.69730 2.63122 1.92986 2.70691 2.67770 2.66624 2.87358 2.67681 2.67402 2.87072 2.06405 2.67143 2.07215 2.07117 2.09612 2.09676 2.08300 2.85673 2.67950 2.67947 2.09023 2.08989 2.08534 2.66244 2.06957 2.65860 2.06698 2.66736 2.66867 2.06661 2.25181 2.00430 2.02584 2.04118 2.13459 2.10741 2.05398 2.12258 2.10662 2.07381 2.09321 2.11616 2.10562 2.07398 2.10356 2.12482 2.07236 2.08600 2.10072 2.09148 2.09099 1.96250 1.96126 1.92764 1.88223 1.86222 1.86247 2.16912 2.10474 2.00920 2.15597 2.04757 2.07899 1.94087 1.94129 1.94593 1.86632 1.88267 1.88344 2.09715 2.12663 2.05828 2.10539 2.06613 2.11161 2.06654 2.11631 2.10028 2.09340 2.10859 2.08119 2.11753 2.07473 2.09088 3.12471 -0.02140 0.03935 -3.10676 -0.06958 3.08849 3.01520 -0.10992 3.13426 -0.00501 -0.00289 3.14103 -3.13287 0.01451 0.00404 -3.13177 0.00056 -3.14076 3.13986 -0.00147 -1.05293 1.07473 -3.13094 2.09105 -2.06447 0.01304 -0.00275 3.13296 3.13954 -0.00793 0.00042 -3.13993 3.14131 0.00095 -1.06049 1.01761 3.12079 2.08182 -2.12326 -0.02009 0.00066 3.14101 -3.14121 -0.00085 2.72125 -0.38115 -0.43616 2.74462 -3.12353 -0.03398 -0.02180 3.06775 3.12867 -0.00198 0.02448 -3.10617 3.13410 0.00417 0.04254 -3.08739 -0.00939 3.13320 3.12097 -0.01962 0.01335 -3.11843 -3.14024 0.01116 -3.14058 -0.00856 0.00003 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0.00003 0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00005 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00007 0.00003 0.00003 -0.00007 0.00006 0.00000 -0.00001 0.00001 -0.00007 0.00004 0.00004 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00005 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00005 0.00002 0.00003 -0.00004 0.00001 0.00002 0.00002 -0.00004 0.00002 0.00113 0.00103 0.00095 0.00085 -0.00023 -0.00031 -0.00005 -0.00013 -0.00005 0.00002 0.00005 0.00012 0.00009 -0.00005 -0.00001 -0.00015 -0.00001 0.00000 -0.00008 -0.00006 -0.00016 -0.00016 -0.00011 -0.00009 -0.00009 -0.00004 -0.00006 0.00008 -0.00007 0.00008 0.00009 0.00004 0.00010 0.00005 -0.00035 -0.00035 -0.00034 -0.00036 -0.00036 -0.00035 -0.00006 -0.00001 -0.00008 -0.00003 0.00015 0.00017 0.00022 0.00025 0.00009 0.00014 0.00006 0.00012 -0.00005 -0.00004 -0.00002 -0.00002 -0.00006 -0.00004 -0.00011 -0.00009 -0.00004 -0.00005 -0.00005 -0.00006 0.00007 0.00000 0.00004 -0.00003 0.00000 0.00007 0.00001 0.00008 3.42339 3.41429 2.40046 2.69732 2.63119 1.92988 2.70689 2.67770 2.66623 2.87357 2.67680 2.67401 2.87072 2.06406 2.67143 2.07214 2.07116 2.09612 2.09672 2.08299 2.85670 2.67948 2.67945 2.09022 2.08988 2.08532 2.66247 2.06955 2.65861 2.06697 2.66731 2.66868 2.06660 2.25179 2.00432 2.02584 2.04119 2.13456 2.10742 2.05397 2.12257 2.10664 2.07381 2.09320 2.11617 2.10561 2.07398 2.10358 2.12482 2.07238 2.08598 2.10072 2.09149 2.09098 1.96253 1.96118 1.92767 1.88225 1.86216 1.86253 2.16912 2.10473 2.00921 2.15589 2.04761 2.07903 1.94085 1.94129 1.94595 1.86633 1.88266 1.88344 2.09710 2.12665 2.05832 2.10540 2.06614 2.11160 2.06649 2.11633 2.10030 2.09336 2.10860 2.08122 2.11755 2.07469 2.09090 3.12584 -0.02037 0.04030 -3.10591 -0.06981 3.08818 3.01515 -0.11004 3.13421 -0.00499 -0.00284 3.14114 -3.13278 0.01446 0.00403 -3.13192 0.00055 -3.14076 3.13978 -0.00153 -1.05309 1.07457 -3.13106 2.09097 -2.06456 0.01299 -0.00280 3.13305 3.13948 -0.00786 0.00052 -3.13989 3.14141 0.00100 -1.06084 1.01726 3.12045 2.08146 -2.12362 -0.02044 0.00060 3.14101 -3.14128 -0.00087 2.72139 -0.38098 -0.43594 2.74487 -3.12344 -0.03384 -0.02174 3.06787 3.12862 -0.00202 0.02446 -3.10619 3.13404 0.00414 0.04243 -3.08748 -0.00943 3.13315 3.12092 -0.01968 0.01342 -3.11844 -3.14020 0.01113 -3.14058 -0.00849 0.00004 3.13213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.003254 0.000761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.929683e-08 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 R32 R33 1 2 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 11 11 11 12 13 13 14 14 14 15 15 16 16 17 18 18 17 19 12 5 12 22 6 8 9 11 8 10 14 20 10 21 23 24 25 26 13 15 16 27 28 29 17 30 18 31 19 19 32 1.8116 1.8068 1.2703 1.4273 1.3924 1.0212 1.4324 1.417 1.4109 1.5206 1.4165 1.415 1.5191 1.0922 1.4137 1.0965 1.096 1.1092 1.1096 1.1023 1.5117 1.4179 1.4179 1.1061 1.1059 1.1035 1.4089 1.0952 1.4069 1.0938 1.4115 1.4122 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 12 4 4 6 5 5 9 8 8 10 5 5 7 6 6 10 7 7 9 6 6 6 24 24 25 3 3 4 12 12 15 7 7 7 27 27 28 13 13 17 13 13 18 1 1 15 16 16 19 2 2 17 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 22 22 6 8 8 9 11 11 10 14 14 7 20 20 10 21 21 9 23 23 24 25 26 25 26 26 4 13 13 15 16 16 27 28 29 28 29 29 17 30 30 18 31 31 15 19 19 19 32 32 17 18 18 129.019 114.8379 116.072 116.9509 122.3029 120.7456 117.6844 121.6149 120.7006 118.8208 119.9321 121.2471 120.6432 118.8306 120.5254 121.7435 118.7376 119.519 120.3621 119.8327 119.8051 112.4431 112.3717 110.4454 107.8437 106.6976 106.7116 124.2815 120.593 115.1187 123.5278 117.3174 119.1175 111.2035 111.2279 111.4938 106.9325 107.8693 107.9129 120.1577 121.8469 117.9309 120.63 118.3804 120.9866 118.4038 121.2557 120.337 119.9429 120.8135 119.2436 121.3258 118.873 119.7988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 12 12 22 22 5 5 22 22 4 4 8 8 4 4 6 6 5 5 11 11 5 5 5 9 9 9 10 10 14 14 8 8 14 14 8 8 8 10 10 10 6 6 21 21 3 3 4 4 12 12 16 16 12 12 15 15 13 13 30 30 13 13 31 31 1 1 15 15 16 16 32 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 5 5 12 12 12 12 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 14 14 14 14 14 14 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 8 6 8 3 13 3 13 9 11 9 11 7 20 7 20 10 21 10 21 24 25 26 24 25 26 5 20 5 20 9 23 9 23 27 28 29 27 28 29 7 23 7 23 15 16 15 16 17 30 17 30 18 31 18 31 1 19 1 19 19 32 19 32 2 18 2 18 2 17 2 179.0325 -1.2262 2.2546 -178.0041 -3.9865 176.9576 172.7582 -6.2977 179.5801 -0.2869 -0.1655 179.9675 -179.5001 0.8313 0.2316 -179.437 0.0323 -179.9525 179.9006 -0.0842 -60.3283 61.5775 -179.3899 119.8086 -118.2856 0.747 -0.1574 179.5055 179.8826 -0.4545 0.0242 -179.905 179.9837 0.0544 -60.7615 58.305 178.8078 119.2795 -121.654 -1.1512 0.0375 179.9668 -179.9778 -0.0485 155.9159 -21.8384 -24.9903 157.2554 -178.9652 -1.9469 -1.2491 175.7691 179.2597 -0.1132 1.4026 -177.9704 179.5707 0.2392 2.4374 -176.8941 -0.5379 179.5193 178.8186 -1.1242 0.7651 -178.6729 -179.9227 0.6393 -179.9421 -0.4903 0.0016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.07259999999985 AuxInfo=1/0/N:14,11,10,9,16,18,8,15,7,6,13,19,17,5,12,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:32ClClO1NC3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;;s5s7;s6;s7s9;s6;s3s4;s12;s7;s13;s13;s1s15;s16;s2s17s18;s8;s9;s4;s10;s11;s11;s11;s14;s14;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.108422 0.000000 6.074820 6.717390 0.000000 5.578138 6.696186 2.317516 0.000000 6.880903 8.132010 2.943911 1.436105 0.000000 7.472009 8.876364 4.346895 2.455055 1.421722 0.000000 9.073814 10.344276 4.145514 3.753716 2.431778 2.827168 0.000000 7.783636 8.957650 2.809574 2.471272 1.400233 2.448382 1.403406 0.000000 8.800312 10.265061 5.285464 3.725942 2.420700 1.398558 2.422208 2.791699 0.000000 9.524543 10.932917 5.217114 4.238271 2.802351 2.439371 1.400428 2.423623 1.397277 0.000000 6.985149 8.425118 5.155801 2.902338 2.554359 1.495685 4.322502 3.832033 2.501183 3.798396 0.000000 5.211465 6.000351 1.213616 1.405274 2.535106 3.787463 4.397871 2.995325 4.951693 5.206812 4.297219 0.000000 3.985433 4.494394 2.393943 2.424898 3.812894 4.853481 5.875016 4.478043 6.150533 6.587118 4.960853 1.506477 0.000000 10.129455 11.319163 4.755768 4.973103 3.793143 4.320899 1.493779 2.502230 3.797821 2.518678 5.816280 5.322017 6.827664 0.000000 2.691879 4.000200 3.442621 3.062596 4.433004 5.282752 6.589394 5.236941 6.613316 7.179852 5.154934 2.522026 1.399518 7.610654 0.000000 4.505782 3.988141 3.066683 3.478575 4.799413 5.828402 6.754498 5.376204 7.104730 7.509939 5.892306 2.501993 1.401552 7.620054 2.436803 0.000000 1.711795 2.698442 4.652669 4.366426 5.767882 6.532233 7.970438 6.610991 7.894853 8.532648 6.212205 3.795894 2.408164 8.990178 1.397406 2.794005 0.000000 4.002874 2.693374 4.390957 4.673977 6.058744 6.984162 8.111364 6.726734 8.313439 8.815155 6.839122 3.791947 2.423811 9.002168 2.818835 1.397474 2.430772 0.000000 2.700525 1.711770 5.034200 5.025271 6.460374 7.281930 8.639636 7.249831 8.655851 9.262525 6.971948 4.288599 2.782645 9.608032 2.429183 2.412765 1.401682 1.398084 0.000000 7.639462 8.647478 2.077499 2.712470 2.170459 3.443936 2.163044 1.095818 3.887491 3.413554 4.721811 2.678535 4.172004 2.697110 5.037072 4.976946 6.384884 6.343438 6.939585 0.000000 9.404695 10.937753 6.327794 4.605999 3.412669 2.154701 3.404515 3.882006 1.090362 2.149981 2.694584 5.906923 7.007797 4.666883 7.379984 7.953214 8.602003 9.100469 9.384222 4.977769 0.000000 5.101866 6.297935 3.198929 1.023454 2.094516 2.578739 4.524688 3.359038 3.969368 4.762443 2.448054 2.090396 2.514238 5.844659 2.850743 3.539904 4.009382 4.531173 4.714620 3.720788 4.671186 0.000000 10.570960 12.019298 6.219949 5.325220 3.889375 3.417223 2.163485 3.412382 2.154091 1.087058 4.655037 6.275677 7.669670 2.739064 8.255426 8.578526 9.610654 9.892098 10.349580 4.314709 2.466220 5.829694 0.000000 6.832710 7.899474 5.120049 2.899814 2.888019 2.159276 4.845340 4.204659 3.237495 4.453560 1.098929 4.183482 4.663972 6.313366 4.988277 5.380847 5.924859 6.262537 6.496357 4.981323 3.461524 2.298295 5.335457 0.000000 6.174334 7.918302 5.193823 2.919466 2.900984 2.159352 4.847144 4.214871 3.226502 4.446387 1.098741 4.234016 4.702301 6.315549 4.604565 5.770398 5.607027 6.600143 6.521655 4.996903 3.442432 2.291876 5.324197 1.785798 0.000000 7.852698 9.350259 6.209612 3.989215 3.469923 2.162354 4.826039 4.610679 2.603642 4.000107 1.099854 5.388785 6.049128 6.293791 6.190266 6.952335 7.192661 7.859903 7.960227 5.589378 2.327208 3.537538 4.657895 1.758102 1.758224 0.000000 9.949654 11.279369 4.700853 5.181543 4.146016 4.824827 2.150927 2.824060 4.435950 3.242547 6.297178 5.368464 6.840209 1.100249 7.518596 7.709514 8.894311 9.060102 9.582219 2.757108 5.330559 6.091060 3.494973 6.862403 6.629981 6.842027 0.000000 10.361655 11.260111 4.614766 5.167566 4.136059 4.825678 2.151771 2.808612 4.447378 3.258034 6.297419 5.324402 6.808883 1.100230 7.752024 7.419602 9.090487 8.813622 9.559243 2.726346 5.346923 6.090627 3.519783 6.627892 6.863390 6.843291 1.767606 0.000000 11.093896 12.351148 5.838873 5.885238 4.600858 4.860568 2.170736 3.435204 4.041943 2.648373 6.325507 6.352565 7.857184 1.096991 8.609638 8.658447 9.996239 10.041784 10.639580 3.771171 4.717525 6.691240 2.408367 6.882738 6.886115 6.637494 1.768562 1.768421 0.000000 2.844826 4.862047 3.638580 2.981459 4.171706 4.922378 6.253408 4.985293 6.191284 6.768860 4.815169 2.747364 2.173689 7.299984 1.092483 3.430123 2.163643 3.911190 3.419325 4.889557 6.924154 2.771629 7.814226 4.876374 4.117636 5.805708 7.135287 7.589396 8.253550 0.000000 5.598734 4.856067 2.962062 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3.063476 4.969199 5.258167 4.246467 0.000000 4.104577 4.640729 2.419387 2.451741 3.838703 4.850120 5.959120 4.552493 6.168809 6.640330 4.900210 1.511714 0.000000 10.414224 11.588944 4.914150 5.033183 3.849717 4.390379 1.519120 2.541977 3.854265 2.557376 5.910976 5.447827 6.957321 0.000000 2.773978 4.122229 3.688413 2.934953 4.325701 5.005780 6.658600 5.319743 6.394646 7.107455 4.655637 2.581415 1.417931 7.816235 0.000000 4.627018 4.094911 2.848740 3.699666 5.006907 6.122426 6.907594 5.495923 7.394870 7.738622 6.240777 2.502626 1.417916 7.723139 2.444923 0.000000 1.811563 2.812209 4.845825 4.328156 5.725675 6.346438 8.063100 6.713972 7.746452 8.505303 5.834252 3.861063 2.450057 9.199551 1.408903 2.815902 0.000000 4.125165 2.778988 4.244001 4.879581 6.255992 7.258782 8.269444 6.854374 8.589491 9.038396 7.161981 3.810685 2.454072 9.120337 2.824973 1.406872 2.442918 0.000000 2.815599 1.806761 5.073266 5.133945 6.559726 7.356215 8.780509 7.380528 8.745244 9.379549 6.989097 4.344214 2.834193 9.785536 2.446685 2.440684 1.411508 1.412197 0.000000 7.944117 8.858697 2.178167 2.717980 2.166448 3.456584 2.184306 1.092250 3.904561 3.434491 4.743278 2.751648 4.249425 2.755025 5.237667 4.973423 6.575632 6.367740 7.061118 0.000000 8.892011 11.125257 6.417642 4.597742 3.428048 2.163511 3.443230 3.909041 1.096535 2.174478 2.736458 5.915299 7.011635 4.730146 7.083041 8.281665 8.379634 9.413081 9.458040 5.001093 0.000000 4.787226 6.537212 3.223370 1.021240 2.074812 2.530244 4.536136 3.367877 3.933911 4.747671 2.377058 2.057075 2.526637 5.889665 2.528344 3.870349 3.854363 4.841888 4.836677 3.720456 4.628723 0.000000 10.432116 12.250719 6.347703 5.343453 3.916929 3.452589 2.178673 3.433685 2.177141 1.096017 4.725035 6.339434 7.733438 2.770223 8.194571 8.817001 9.590637 10.126459 10.475207 4.347053 2.498714 5.821974 0.000000 5.910184 8.048540 5.155775 2.887121 2.926412 2.197853 4.927093 4.263386 3.295244 4.525638 1.109221 4.138346 4.612225 6.420403 4.372807 5.855610 5.453023 6.699589 6.527151 5.011374 3.512939 2.216575 5.416888 0.000000 5.458035 8.008037 5.207653 2.898824 2.933619 2.197229 4.924740 4.268149 3.285939 4.517548 1.109558 4.159694 4.602618 6.417786 4.114267 6.002055 5.230870 6.815335 6.490429 5.022273 3.498802 2.257237 5.406060 1.793250 0.000000 6.992157 9.484841 6.249637 3.962461 3.483076 2.167568 4.880699 4.644406 2.632245 4.044731 1.102276 5.341101 5.989826 6.374450 5.667859 7.328874 6.777325 8.215523 7.975520 5.604056 2.354461 3.471871 4.713580 1.774254 1.774687 0.000000 10.423724 11.537221 4.856271 5.250387 4.207085 4.897758 2.178682 2.868702 4.495709 3.284304 6.392946 5.499501 6.971386 1.106100 7.840611 7.692488 9.197561 9.071814 9.752063 2.825466 5.397124 6.157112 3.530698 6.969912 6.733540 6.923510 0.000000 10.659758 11.556168 4.787631 5.237306 4.197181 4.897911 2.178854 2.852650 4.505511 3.297977 6.393699 5.473415 6.968174 1.105924 7.970765 7.568494 9.317092 8.975180 9.767240 2.791488 5.411620 6.137646 3.552823 6.737362 6.966152 6.926466 1.777375 0.000000 11.304962 12.613584 5.997540 5.929097 4.641160 4.908275 2.180347 3.464060 4.074206 2.663855 6.401289 6.467029 7.974693 1.103512 8.768214 8.787100 10.165198 10.180948 10.807445 3.826662 4.756585 6.714341 2.414913 6.972049 6.971398 6.697498 1.786132 1.786485 0.000000 2.853600 4.963568 4.053838 2.700733 3.932701 4.367010 6.311515 5.077163 5.741640 6.580409 3.855893 2.850175 2.201970 7.576359 1.095168 3.451333 2.151718 3.918473 3.422957 5.198915 6.335170 2.081251 7.640637 3.724710 3.162586 4.810586 7.625179 7.867184 8.453032 0.000000 5.720090 4.960717 2.508536 3.983108 5.114072 6.361134 6.706816 5.335761 7.524970 7.682345 6.705235 2.658986 2.163619 7.340739 3.427611 1.093798 3.909356 2.181784 3.438917 4.647972 8.482193 4.380710 8.725503 6.343050 6.593654 7.798762 7.294079 7.057418 8.424472 4.349224 0.000000 4.983091 2.887974 4.909427 5.835723 7.172067 8.232691 9.063675 7.657810 9.535820 9.910391 8.192376 4.682070 3.449039 9.809372 3.918506 2.179795 3.429252 1.093605 2.167766 7.074899 10.387705 5.863917 10.987463 7.694792 7.886945 9.249068 9.738703 9.573482 10.887113 5.011698 2.530262 0.000000 0.7343590 0.1220157 0.1064171 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= 217 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 55051 LenC2= 9153 LenP2D= 28875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.47D-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= 216 216 216 216 216 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1627.99132581579 -1627.69453266918 0.296793146618 -1628.11534883148 -0.420816162301 -1628.20248858376 -0.087139752281 -1628.36923598689 -0.166747403136 -1628.38243277916 -0.013196792265 -1628.38861722361 -0.006184444454 -1628.38955816102 -0.000940937410 -1628.38960217314 -0.000044012118 -1628.38960656451 -0.000004391370 -1628.38961430224 -0.000007737726 -1628.38961431429 -0.000000012054 -1628.38961444943 -0.000000135144 -1628.38961475937 -0.000000309934 -1628.38961477793 -0.000000018563 -1628.38961477877 -0.000000000839 -1628.38961477886 -0.000000000091 -1628.38961477889 -0.000000000023 -1628.38961478 18 1.623319612191e+03 -6.881331465916e+03 2.106189577575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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. -5.36978997e-01 -1.00171540e+00 1.25048671e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019111829 -0.000765537 0.045644393 0.047444914 -0.012919028 -0.000989396 -0.016742332 0.060463335 -0.039549754 -0.007212040 0.000939633 0.002142097 0.013528469 -0.003639700 0.001361968 -0.000642778 -0.001220928 0.000565617 -0.003333317 0.000797416 -0.000310270 0.000840725 0.011505427 -0.005813047 -0.003670994 -0.004101875 0.002566404 -0.005807532 0.000755885 0.000134390 0.003469629 -0.007699702 0.003282688 0.014572015 -0.060845539 0.038541325 -0.011759500 0.001786144 -0.001300185 -0.004413271 0.010139455 -0.004998462 -0.004168562 -0.000902408 0.002717110 -0.000856289 0.001538018 -0.010365031 -0.015168789 0.002000814 -0.024300333 -0.000633918 -0.000242079 -0.008216316 -0.026467243 0.006728161 -0.003629114 -0.001316425 -0.003596855 0.001916628 -0.000794352 -0.003759247 0.002045684 0.002103491 0.001840129 -0.002059701 -0.005918072 0.001159773 -0.000100700 0.005197699 -0.003458497 -0.003058813 0.005997359 0.000090404 0.004317429 -0.002504773 0.000330272 0.000169647 0.001382116 0.003893900 0.001098426 0.001071337 0.001215719 -0.003816985 -0.004171123 -0.001663470 0.001261085 -0.000045044 0.000072648 0.001465528 -0.000626549 0.000297028 -0.000427581 0.001533319 -0.000739296 -0.000294732 0.060845539 0.013954710 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1628.41048976267 -1628.41049932556 -0.000009562889 -1628.41049922366 0.000000101895 -1628.41049935800 -0.000000134331 -1628.41049936856 -0.000000010563 -1628.41049937116 -0.000000002596 -1628.41049937125 -0.000000000093 -1628.41049937121 0.000000000043 -1628.41049937 8 1.622257301862e+03 -6.838056473131e+03 2.085100508007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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 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 -100.724922 -100.724262 -18.750181 -14.055184 -10.021715 -9.997130 -9.996349 -9.957333 -9.951509 -9.950939 -9.944414 -9.936509 -9.923297 -9.915757 -9.912793 -9.907978 -9.901841 -9.897688 -9.889838 -9.203830 -9.203167 -7.029974 -7.029298 -7.015760 -7.015195 -7.015182 -7.014430 -0.963662 -0.876334 -0.849940 -0.795804 -0.788193 -0.778057 -0.722016 -0.711052 -0.695376 -0.675735 -0.659964 -0.613241 -0.596547 -0.587301 -0.563604 -0.540383 -0.524527 -0.500904 -0.468959 -0.461833 -0.445695 -0.430690 -0.423238 -0.419809 -0.411459 -0.403367 -0.391231 -0.384151 -0.377174 -0.374420 -0.369145 -0.365899 -0.360884 -0.356219 -0.345564 -0.333685 -0.322612 -0.314969 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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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74384 1.22400 0.97489 1.00981 1.09316 0.92393 1.80159 1.79818 1.78749 0.22717 0.22796 0.22855 0.91131 0.86209 0.72884 0.91405 0.88440 0.66882 0.74384 1.22400 0.97486 1.00989 1.09379 0.92153 1.78195 1.80172 1.80359 0.22888 0.22760 0.22706 0.65947 0.90795 0.93625 0.55683 0.94467 0.95076 1.13252 0.85918 0.97211 0.86869 1.30651 1.03687 1.03349 0.43089 0.29485 0.32442 1.15913 0.83110 0.82088 0.76605 0.97842 1.04903 1.09431 0.15859 0.26567 0.36535 1.17438 0.81396 0.76105 0.35065 0.79658 0.90739 0.86990 -0.07648 -0.00998 0.07474 1.17434 0.81398 0.74913 0.40344 0.91577 0.84897 0.82920 -0.06529 -0.01070 0.07760 1.17443 0.81400 0.75731 0.40152 0.91171 0.84877 0.81019 -0.25082 -0.01781 0.06377 1.17432 0.81396 0.74669 0.58884 0.92314 0.87093 0.84113 0.06923 0.22043 0.23421 1.17440 0.81405 0.75364 0.53575 0.91165 0.87120 0.82905 0.05099 0.20685 0.23328 1.17439 0.81406 0.75115 0.54923 0.93102 0.85933 0.82410 0.20465 0.15648 0.19302 1.17419 0.81429 0.72009 0.74496 0.92394 0.89746 0.91067 0.26819 0.18860 0.20642 1.17449 0.81401 0.78648 0.25051 0.89723 0.80953 0.79280 0.09745 0.10305 0.14318 1.17436 0.81388 0.75420 0.47678 0.90143 0.80914 0.89221 -0.05433 0.14318 -0.20128 1.17419 0.81430 0.72295 0.73477 0.91581 0.89983 0.91649 0.22578 0.19287 0.21723 1.17435 0.81397 0.74864 0.55418 0.90168 0.80561 0.91642 0.07054 0.20212 0.13928 1.17439 0.81402 0.75571 0.56146 0.90720 0.78869 0.91341 0.05411 0.20073 0.18756 1.17445 0.81391 0.74035 0.67750 0.92351 0.82749 0.79647 -0.02904 0.18806 -0.02919 1.17438 0.81406 0.75460 0.52642 0.93227 0.79371 0.88949 0.05609 0.16993 0.08936 1.17446 0.81394 0.74490 0.66373 0.77146 0.85094 0.92128 -0.04465 0.19191 0.01718 0.50563 0.18587 0.51684 0.25558 0.49813 0.16182 0.51633 0.25054 0.50771 0.26267 0.50743 0.26611 0.50996 0.24043 0.50771 0.25804 0.50781 0.25801 0.51156 0.26847 0.51177 0.24081 0.50770 0.20770 0.50993 0.22545 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.010093 0.005352 -0.259526 -0.488545 0.337822 0.263545 0.486938 -0.482870 -0.380843 -0.457424 -0.848807 0.131278 0.290439 -0.814215 -0.326787 -0.357281 -0.083521 -0.200308 -0.105145 0.308492 0.227581 0.340054 0.233129 0.229622 0.226461 0.249608 0.234255 0.234178 0.219969 0.247422 0.284597 0.264623 0.00000 -6.88294020e-01 -6.42234972e-01 2.68625356e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7495 -1.6324 0.6828 2.4883 -124.1759 -125.1528 -123.3105 4.0932 -8.5970 -3.4948 0.0371 -0.9397 0.9025 4.0932 -8.5970 -3.4948 -273.4032 118.4867 -43.5529 -76.6464 73.6830 -41.8348 -45.2503 36.3116 -3.7791 15.4543 -10225.9697 -1149.3272 -1119.3453 722.6742 -245.7315 694.7460 404.5368 -113.8712 387.5865 -1924.5937 -1882.9995 -378.9110 51.9959 -41.0553 260.0346 0 -1628.4104994 7.776E-9 1.08E-5 0.02761,-0.6986257,0.6710157,3.0431696,-6.3916776,-2.5983154 C01 [X(C15H13Cl2N1O1)] -0.688294 -0.642235 0.2686254 @ -0.000003693 0.000000876 0.000003803 -0.000003247 -0.000000092 -0.000004407 -0.000000071 -0.000006445 0.000003870 0.000017172 0.000006076 -0.000005486 -0.000020917 -0.000005916 0.000012234 0.000004451 0.000011388 0.000005188 0.000007518 -0.000000989 0.000004309 -0.000008465 -0.000005124 -0.000012792 0.000004538 0.000000160 0.000002600 0.000000991 0.000005331 -0.000001048 0.000004038 0.000008696 0.000009665 0.000003179 -0.000003351 0.000010770 0.000018512 0.000015275 -0.000024913 -0.000001635 -0.000003303 -0.000000838 -0.000024388 -0.000008780 0.000031297 -0.000018366 -0.000007704 0.000014901 0.000029535 0.000009804 -0.000037790 0.000021471 0.000002841 -0.000016640 -0.000024991 -0.000007384 0.000031842 0.000002471 0.000000838 -0.000001457 -0.000001033 0.000006514 -0.000001497 0.000000864 -0.000012142 -0.000006778 0.000005025 -0.000001222 0.000000209 -0.000006766 -0.000002440 0.000005389 -0.000009159 0.000003699 -0.000009932 0.000005167 -0.000001517 -0.000002958 -0.000003175 -0.000002715 0.000000379 0.000001072 0.000000863 0.000004697 0.000006266 0.000002250 -0.000005041 -0.000003279 0.000001669 -0.000010589 0.000001966 -0.000002441 0.000000563 -0.000005052 -0.000004713 0.000000452 281.07259999999985 AuxInfo=1/0/N:14,11,10,9,16,18,8,15,7,6,13,19,17,5,12,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:32ClClO1NC3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;;s5s7;s6;s7s9;s6;s3s4;s12;s7;s13;s13;s1s15;s16;s2s17s18;s8;s9;s4;s10;s11;s11;s11;s14;s14;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000295146 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H13Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.07259999999985 0 1 AuxInfo=1/0/N:14,11,10,9,16,18,8,15,7,6,13,19,17,5,12,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:32ClClO1NC3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;;s5s7;s6;s7s9;s6;s3s4;s12;s7;s13;s13;s1s15;s16;s2s17s18;s8;s9;s4;s10;s11;s11;s11;s14;s14;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18847.inp" -scrdir="/scratch/" chk=000295146-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 000295146 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000098 0.000030 0.081132 0.018636 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.439598e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1502.2881704561 232 532 232 76 76 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.07259999999985 AuxInfo=1/0/N:14,11,10,9,16,18,8,15,7,6,13,19,17,5,12,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:32ClClO1NC3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;;s5s7;s6;s7s9;s6;s3s4;s12;s7;s13;s13;s1s15;s16;s2s17s18;s8;s9;s4;s10;s11;s11;s11;s14;s14;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.290865 0.000000 6.442720 6.835162 0.000000 5.484576 6.912206 2.354729 0.000000 6.762945 8.338763 3.008017 1.427348 0.000000 7.072474 9.064495 4.413824 2.437728 1.432436 0.000000 9.162974 10.584632 4.270610 3.781700 2.461786 2.871292 0.000000 7.910317 9.186521 2.915231 2.491346 1.416978 2.476895 1.416508 0.000000 8.442045 10.466294 5.376978 3.720010 2.433211 1.410916 2.454177 2.812526 0.000000 9.387457 11.156078 5.331313 4.247659 2.820954 2.467358 1.415032 2.437488 1.413659 0.000000 6.236406 8.561331 5.191741 2.876573 2.578347 1.520634 4.391867 3.878134 2.548289 3.858697 0.000000 5.351274 6.149972 1.270261 1.392382 2.545291 3.779438 4.477819 3.063476 4.969199 5.258167 4.246467 0.000000 4.104577 4.640729 2.419386 2.451740 3.838702 4.850120 5.959120 4.552493 6.168808 6.640330 4.900209 1.511714 0.000000 10.414224 11.588943 4.914150 5.033183 3.849717 4.390379 1.519120 2.541976 3.854266 2.557376 5.910976 5.447827 6.957320 0.000000 2.773978 4.122229 3.688413 2.934953 4.325701 5.005780 6.658600 5.319744 6.394647 7.107455 4.655637 2.581415 1.417931 7.816234 0.000000 4.627018 4.094911 2.848740 3.699666 5.006906 6.122426 6.907594 5.495923 7.394870 7.738622 6.240777 2.502625 1.417916 7.723139 2.444923 0.000000 1.811563 2.812208 4.845825 4.328156 5.725675 6.346439 8.063100 6.713973 7.746452 8.505303 5.834252 3.861063 2.450058 9.199551 1.408904 2.815902 0.000000 4.125165 2.778988 4.244001 4.879581 6.255992 7.258782 8.269445 6.854374 8.589492 9.038396 7.161982 3.810685 2.454073 9.120336 2.824974 1.406873 2.442918 0.000000 2.815600 1.806761 5.073265 5.133945 6.559726 7.356215 8.780509 7.380528 8.745244 9.379548 6.989097 4.344213 2.834193 9.785536 2.446685 2.440684 1.411508 1.412196 0.000000 7.944117 8.858697 2.178167 2.717980 2.166448 3.456584 2.184306 1.092249 3.904561 3.434490 4.743278 2.751648 4.249425 2.755024 5.237667 4.973423 6.575632 6.367740 7.061118 0.000000 8.892011 11.125256 6.417641 4.597742 3.428047 2.163510 3.443230 3.909040 1.096535 2.174477 2.736458 5.915299 7.011633 4.730145 7.083041 8.281664 8.379634 9.413081 9.458040 5.001092 0.000000 4.787226 6.537211 3.223370 1.021240 2.074812 2.530244 4.536137 3.367878 3.933911 4.747671 2.377057 2.057075 2.526637 5.889665 2.528344 3.870349 3.854363 4.841888 4.836676 3.720456 4.628723 0.000000 10.432117 12.250719 6.347704 5.343454 3.916929 3.452589 2.178674 3.433686 2.177141 1.096017 4.725035 6.339435 7.733438 2.770223 8.194572 8.817001 9.590638 10.126460 10.475207 4.347053 2.498713 5.821974 0.000000 5.910184 8.048540 5.155774 2.887120 2.926412 2.197853 4.927094 4.263386 3.295244 4.525638 1.109221 4.138345 4.612224 6.420403 4.372807 5.855609 5.453023 6.699589 6.527151 5.011373 3.512939 2.216575 5.416888 0.000000 5.458034 8.008036 5.207652 2.898823 2.933619 2.197229 4.924740 4.268149 3.285939 4.517547 1.109558 4.159694 4.602617 6.417786 4.114266 6.002054 5.230869 6.815335 6.490428 5.022272 3.498802 2.257237 5.406061 1.793250 0.000000 6.992158 9.484841 6.249636 3.962461 3.483076 2.167568 4.880699 4.644406 2.632244 4.044730 1.102276 5.341101 5.989825 6.374449 5.667859 7.328874 6.777326 8.215523 7.975520 5.604055 2.354460 3.471871 4.713580 1.774255 1.774688 0.000000 10.423724 11.537221 4.856271 5.250388 4.207085 4.897759 2.178681 2.868702 4.495710 3.284305 6.392946 5.499501 6.971385 1.106100 7.840611 7.692488 9.197562 9.071814 9.752063 2.825466 5.397123 6.157113 3.530699 6.969912 6.733540 6.923510 0.000000 10.659759 11.556168 4.787632 5.237307 4.197182 4.897912 2.178854 2.852650 4.505511 3.297978 6.393700 5.473416 6.968175 1.105924 7.970766 7.568495 9.317093 8.975181 9.767240 2.791488 5.411619 6.137647 3.552824 6.737362 6.966152 6.926466 1.777375 0.000000 11.304962 12.613584 5.997540 5.929097 4.641159 4.908274 2.180346 3.464059 4.074205 2.663854 6.401289 6.467028 7.974692 1.103513 8.768213 8.787100 10.165198 10.180948 10.807444 3.826661 4.756584 6.714341 2.414912 6.972048 6.971397 6.697497 1.786133 1.786485 0.000000 2.853600 4.963568 4.053837 2.700733 3.932701 4.367010 6.311515 5.077163 5.741641 6.580409 3.855893 2.850175 2.201970 7.576359 1.095168 3.451333 2.151718 3.918473 3.422957 5.198915 6.335169 2.081251 7.640638 3.724710 3.162586 4.810586 7.625179 7.867185 8.453032 0.000000 5.720091 4.960717 2.508535 3.983108 5.114071 6.361134 6.706815 5.335760 7.524970 7.682345 6.705234 2.658986 2.163620 7.340738 3.427611 1.093798 3.909356 2.181785 3.438917 4.647972 8.482192 4.380710 8.725503 6.343050 6.593653 7.798762 7.294079 7.057418 8.424472 4.349224 0.000000 4.983091 2.887974 4.909426 5.835723 7.172066 8.232690 9.063675 7.657809 9.535819 9.910390 8.192376 4.682070 3.449039 9.809371 3.918506 2.179795 3.429251 1.093604 2.167765 7.074899 10.387704 5.863917 10.987462 7.694791 7.886944 9.249068 9.738703 9.573482 10.887112 5.011697 2.530262 0.000000 C15H13Cl2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.07259999999985 AuxInfo=1/0/N:14,11,10,9,16,18,8,15,7,6,13,19,17,5,12,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:32ClClO1NC3C3C3C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;;s5s7;s6;s7s9;s6;s3s4;s12;s7;s13;s13;s1s15;s16;s2s17s18;s8;s9;s4;s10;s11;s11;s11;s14;s14;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7343589 0.1220157 0.1064171 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= 11026 NPrTT= 55051 LenC2= 9153 LenP2D= 28875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.47D-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= 216 216 216 216 216 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1628.03215177838 -1627.31575164532 0.716400133059 -1628.00135173989 -0.685600094564 -1628.35346840418 -0.352116664291 -1628.38895724185 -0.035488837671 -1628.40865218680 -0.019694944953 -1628.40999000322 -0.001337816418 -1628.41029795250 -0.000307949283 -1628.41035890614 -0.000060953638 -1628.41036484914 -0.000005943002 -1628.41048500751 -0.000120158366 -1628.41048271718 0.000002290326 -1628.41048566651 -0.000002949327 -1628.41048558210 0.000000084405 -1628.41048572458 -0.000000142474 -1628.41048573371 -0.000000009131 -1628.41048573399 -0.000000000277 -1628.41048573402 -0.000000000038 -1628.41048573403 -0.000000000009 -1628.41048573 19 1.622257327987e+03 -6.838056607393e+03 2.085100623216e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604145. 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.20D-14 1.01D-09 XBig12= 7.01D+02 1.35D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.20D-14 1.01D-09 XBig12= 1.60D+02 1.97D+00. 96 vectors produced by pass 2 Test12= 1.20D-14 1.01D-09 XBig12= 6.87D-01 1.41D-01. 96 vectors produced by pass 3 Test12= 1.20D-14 1.01D-09 XBig12= 1.31D-03 4.36D-03. 76 vectors produced by pass 4 Test12= 1.20D-14 1.01D-09 XBig12= 2.20D-07 4.35D-05. 15 vectors produced by pass 5 Test12= 1.20D-14 1.01D-09 XBig12= 2.03D-11 2.84D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.01D-09 XBig12= 3.29D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 477 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.965 -0.754 206.060 6.125 1.452 88.562 541.492 -2.853 443.934 12.712 4.215 140.457 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2247.500S 2018-04-16T18:54:31.000+02:00 -100.72492 -100.72426 -18.75017 -14.05519 -10.02172 -9.99713 -9.99635 -9.95733 -9.95151 -9.95094 -9.94442 -9.93651 -9.92329 -9.91575 -9.91279 -9.90797 -9.90184 -9.89768 -9.88984 -9.20383 -9.20317 -7.02997 -7.02930 -7.01576 -7.01520 -7.01518 -7.01443 -0.96366 -0.87633 -0.84994 -0.79580 -0.78819 -0.77806 -0.72202 -0.71105 -0.69537 -0.67573 -0.65996 -0.61324 -0.59655 -0.58730 -0.56360 -0.54038 -0.52453 -0.50091 -0.46896 -0.46183 -0.44569 -0.43069 -0.42324 -0.41981 -0.41146 -0.40337 -0.39123 -0.38415 -0.37717 -0.37442 -0.36914 -0.36590 -0.36088 -0.35622 -0.34556 -0.33368 -0.32261 -0.31497 -0.31237 -0.30400 -0.30216 -0.29732 -0.27801 -0.27290 -0.25387 -0.23948 -0.21820 -0.21692 -0.19970 -0.09731 -0.07309 -0.05833 -0.03931 -0.03566 -0.00095 0.00237 0.03512 0.07245 0.08802 0.09594 0.09819 0.10371 0.11475 0.12461 0.13356 0.13502 0.13714 0.14370 0.15114 0.15747 0.16034 0.16356 0.17815 0.18210 0.18654 0.19724 0.20278 0.21742 0.22557 0.23297 0.24341 0.24425 0.25261 0.25739 0.26889 0.27213 0.27421 0.28854 0.28954 0.30967 0.31247 0.31315 0.31977 0.32489 0.33432 0.34104 0.34293 0.34818 0.35614 0.36132 0.36998 0.37233 0.37684 0.38062 0.38161 0.38791 0.39717 0.39741 0.40560 0.40853 0.41566 0.42185 0.42714 0.44280 0.44505 0.45067 0.47665 0.48881 0.49285 0.49565 0.51131 0.52273 0.52805 0.53594 0.57280 0.57737 0.58625 0.60548 0.61347 0.62864 0.63533 0.65002 0.65204 0.66661 0.68869 0.69309 0.70323 0.72342 0.73216 0.73742 0.75380 0.77234 0.79914 0.83601 0.84964 0.85830 0.89632 0.89922 0.91144 0.92901 0.93883 0.94868 0.96292 0.96668 0.97291 1.01080 1.02379 1.05570 1.06077 1.06542 1.07279 1.07879 1.10158 1.10666 1.14431 1.15125 1.17156 1.19745 1.20483 1.21587 1.28318 1.30030 1.34870 1.35451 1.40966 1.41841 1.46475 1.71511 5.83776 5.84049 5.87440 5.87928 5.90258 5.93884 8.73691 8.89058 22.24204 22.31824 22.46720 22.53054 22.55291 22.57242 22.58338 22.61892 22.63652 22.64134 22.66608 22.68180 22.71074 22.75293 22.79594 31.50032 41.55232 217.63358 217.80371 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.010083 0.005335 -0.259497 -0.488625 0.337937 0.263674 0.486887 -0.482918 -0.380954 -0.457368 -0.848738 0.131242 0.290371 -0.814150 -0.326768 -0.357280 -0.083563 -0.200286 -0.105086 0.308418 0.227594 0.340093 0.233100 0.229603 0.226455 0.249574 0.234244 0.234159 0.219955 0.247427 0.284628 0.264620 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 O N C C C C C C C C C C C C C C C -0.010083 0.005335 -0.259497 -0.148532 0.337937 0.263674 0.486887 -0.174501 -0.153360 -0.224268 -0.143105 0.131242 0.290371 -0.125791 -0.079341 -0.072652 -0.083563 0.064334 -0.105086 0.00000 5.82039745e-01 6.94500911e-01 -3.70779189e-01 3.30964811e+02 -7.54342271e-01 2.06060308e+02 6.12539411e+00 1.45166403e+00 8.85620776e+01 -4.2647 -1.4948 -0.0014 0.0016 0.0020 5.1284 18.4780 29.3273 32.2184 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3449 29.3235 32.1630 48.8181 80.4728 96.6974 127.8850 138.7059 162.2848 181.1838 184.2518 200.1270 237.9974 277.5849 292.8684 302.6500 327.5365 344.5817 384.7196 426.9560 438.4896 447.3836 451.2438 462.6750 515.8653 556.4605 583.1482 601.5880 643.9391 660.3748 685.2453 714.0510 729.8357 733.1240 736.4205 787.2025 816.5745 842.9960 875.1829 883.6065 927.8414 931.7736 953.8339 979.5875 993.4378 1002.2841 1012.8749 1041.9058 1051.0799 1078.7738 1122.4419 1137.1899 1147.0536 1169.5756 1212.8144 1247.4943 1259.8279 1276.2184 1297.0338 1359.0287 1371.8561 1380.4035 1395.6225 1398.3788 1422.8856 1446.6250 1464.2007 1469.2672 1477.2954 1481.1909 1487.8795 1531.7225 1555.9116 1589.4487 1591.7507 1605.6365 1628.5720 2949.7897 2979.2789 3017.4190 3058.4595 3086.0845 3086.2522 3120.4344 3144.2908 3145.1645 3163.0113 3178.2442 3180.5310 3543.3911 5.0662 6.7120 1.0746 6.3512 6.1983 6.4099 3.0797 5.2297 5.3142 1.1703 7.4993 6.8884 4.3625 5.5004 4.8965 3.7946 3.8674 7.2912 8.7054 4.3049 4.3079 3.2309 2.9480 4.5028 6.0217 6.6752 2.8401 5.8382 1.5550 4.5634 5.3586 4.5949 3.6308 5.3566 3.8080 6.1249 1.2582 1.3786 1.7963 4.8087 1.3186 2.2759 1.3705 1.3606 1.7647 5.4414 1.4975 1.5273 1.5582 3.2812 2.2603 1.7786 1.5256 1.9178 1.7575 2.2562 1.6951 2.2146 1.7004 4.2041 4.9850 5.5366 1.2697 1.2373 4.0419 2.1134 1.7498 1.0459 1.2418 1.0483 1.4041 2.2358 7.6152 6.1112 6.6453 5.2818 5.7422 1.0403 1.0370 1.0979 1.0976 1.0961 1.0971 1.0874 1.0918 1.0968 1.0886 1.0927 1.0973 1.0753 0.0010 0.0034 0.0007 0.0089 0.0236 0.0353 0.0297 0.0593 0.0825 0.0226 0.1500 0.1625 0.1456 0.2497 0.2474 0.2048 0.2445 0.5101 0.7591 0.4624 0.4880 0.3810 0.3537 0.5679 0.9441 1.2178 0.5690 1.2449 0.3799 1.1725 1.4825 1.3803 1.1395 1.6963 1.2167 2.2363 0.4943 0.5772 0.8106 2.2120 0.6688 1.1642 0.7346 0.7693 1.0262 3.2206 0.9052 0.9768 1.0143 2.2498 1.6778 1.3551 1.1827 1.5457 1.5231 2.0687 1.5851 2.1251 1.6854 4.5749 5.5275 6.2160 1.4571 1.4255 4.8214 2.6058 2.2103 1.3302 1.5968 1.3551 1.8313 3.0905 10.8618 9.0964 9.9200 8.0228 8.9730 5.3335 5.4234 5.8896 6.0490 6.1507 6.1570 6.2383 6.3595 6.3922 6.4169 6.5031 6.5399 7.9547 0.2371 0.3080 0.8213 0.3154 6.3530 1.0593 1.3356 3.5382 0.7481 0.7934 0.5979 0.4042 4.1832 0.3073 2.1646 1.0163 2.5324 4.1088 6.3118 4.4593 10.9472 6.0835 9.8513 0.2610 19.3413 11.6878 2.3147 4.4315 54.6103 9.6939 8.2811 0.2172 15.8059 8.2573 17.8010 10.4479 39.4871 21.5898 16.6702 34.9401 10.2808 2.8232 4.0953 2.7529 12.6815 46.1924 2.0522 3.2365 18.9180 10.6403 51.8611 11.7598 1.9514 3.0054 10.9578 112.3101 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