Gaussian 09 GINC-KIMIK2034 CBGUSER 000291944 EM64L-G09RevD.01 10-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 301.0672999999998 0 1 AuxInfo=1/0/N:20,14,18,9,13,15,10,19,17,11,16,12,2,1,8,4,6,5,7,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.2,20.1/rA:31ClClO1NN2N2N2NCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;;s4;s5s6s9;s4s5s7;s10;s10;s3s9;s6s7s8;s1s13;s14;s2s17s18;s15;s9;s9;s4;s13;s14;s18;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29214.inp" -scrdir="/scratch/" chk=000291944.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 000291944 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 35 35 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 13 13 14 14 15 17 18 18 20 20 20 17 19 15 10 12 23 11 12 11 16 12 16 16 30 31 11 15 21 22 13 14 17 24 18 25 20 19 19 26 27 28 29 1.7165 1.7109 1.2064 1.4253 1.3935 1.0318 1.3766 1.3812 1.3615 1.3978 1.3882 1.3852 1.3708 1.0086 1.0097 1.4947 1.5338 1.1123 1.1198 1.4036 1.418 1.3949 1.1043 1.3913 1.0894 1.4929 1.398 1.4007 1.0924 1.1006 1.1121 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 11 11 12 16 16 30 11 11 11 15 15 21 4 4 13 5 5 6 4 4 5 10 10 17 10 10 18 3 3 9 6 6 7 1 1 13 14 14 19 2 2 17 15 15 15 27 27 28 4 4 4 5 6 7 8 8 8 9 9 9 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 20 20 20 12 23 23 12 16 16 30 31 31 15 21 22 21 22 22 13 14 14 6 9 9 5 7 7 17 24 24 18 25 25 9 20 20 7 8 8 13 19 19 19 26 26 17 18 18 27 28 29 28 29 29 128.4101 116.5722 115.0173 116.4467 115.938 115.1081 120.3454 120.0557 118.8295 112.7907 109.2108 109.6924 110.8259 108.6842 105.3664 124.2247 115.7712 120.0041 124.2968 117.9906 117.7044 122.099 113.8695 124.0313 118.9631 121.6677 119.3688 120.109 120.6295 119.2615 120.0413 123.7344 116.2092 124.1704 117.6834 118.1382 118.8581 119.8762 121.2656 119.8734 120.3041 119.8226 120.4287 119.7868 119.7846 111.5371 110.6291 112.9933 106.8443 107.784 106.7405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 23 23 10 10 23 23 12 12 11 11 16 16 11 11 16 16 12 12 30 30 31 31 15 15 21 21 22 22 11 11 21 21 22 22 4 4 14 14 4 4 13 13 10 10 24 24 10 10 25 25 3 3 3 9 9 9 1 1 13 13 14 14 26 26 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 10 10 10 10 12 12 12 12 11 11 12 12 11 11 16 16 12 12 16 16 16 16 16 16 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 13 14 13 14 5 7 5 7 6 9 4 7 5 9 7 8 4 5 6 8 6 7 6 7 5 6 5 6 5 6 3 20 3 20 3 20 17 24 17 24 18 25 18 25 1 19 1 19 19 26 19 26 27 28 29 27 28 29 2 18 2 18 2 17 2 17 0.9876 -178.9522 -178.7617 1.2985 0.0767 179.9033 179.8293 -0.3442 -0.9386 -179.8725 -179.8186 0.3728 0.6168 179.5535 0.305 -178.6415 -179.3866 0.4362 -0.7936 178.1485 -175.5129 5.4755 -5.6767 175.3117 -42.0869 138.9079 81.6091 -97.3961 -163.382 17.6128 -94.5014 86.8637 142.7002 -35.9347 27.3645 -151.2704 -179.7874 0.4377 0.15 -179.625 179.8418 -0.1834 -0.1007 179.8741 179.9073 -0.0668 -0.3125 179.7134 -0.0346 179.9708 179.9902 -0.0044 -1.4771 117.3021 -123.0889 177.102 -64.1189 55.4901 -0.0175 179.9585 179.9563 -0.0677 -179.9057 0.1182 0.089 -179.8872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 186 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 31 31 31 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= 57067 LenC2= 9608 LenP2D= 30346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.90D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00135 0.00295 0.01047 0.01489 0.01746 0.01792 0.01827 0.01922 0.01954 0.01986 0.02043 0.02075 0.02095 0.02118 0.02125 0.02150 0.02162 0.02205 0.02547 0.02744 0.03176 0.04392 0.05142 0.05399 0.06226 0.07135 0.07553 0.09808 0.13102 0.14991 0.15621 0.15924 0.15983 0.15998 0.16004 0.16013 0.16112 0.16370 0.19622 0.21677 0.22962 0.23287 0.23736 0.24496 0.24657 0.24930 0.24976 0.24996 0.25013 0.25127 0.25685 0.26244 0.27579 0.27759 0.29864 0.31730 0.32351 0.32495 0.33247 0.33547 0.33765 0.34088 0.34318 0.34533 0.34894 0.35424 0.38515 0.40770 0.41812 0.42575 0.43822 0.44472 0.45383 0.45700 0.46003 0.46106 0.46286 0.46662 0.47289 0.48364 0.49737 0.50027 0.51709 0.55714 0.61881 0.93625 RFO step: Lambda=-1.38267130D-08. 1 2 0.00102236 0.00000063 0.00000034 0.00000009 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 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 3.42738 3.42087 2.37237 2.67261 2.61643 1.93501 2.59804 2.59225 2.56719 2.61994 2.59657 2.58424 2.58137 1.92176 1.92274 2.85920 2.93713 2.08741 2.07834 2.68164 2.68927 2.65673 2.06140 2.65723 2.07135 2.86998 2.66441 2.66699 2.06668 2.07990 2.08702 2.09317 2.29047 2.03907 1.95364 2.00524 2.00304 1.99758 2.08973 2.07157 2.12173 1.95582 1.89298 1.89782 1.89679 1.88688 1.93401 2.15161 2.04918 2.08239 2.18624 2.04815 2.04875 2.11075 1.98490 2.18753 2.08481 2.08005 2.11831 2.10143 2.09927 2.08249 2.09914 2.14494 2.03900 2.18671 2.03401 2.06246 2.05330 2.11093 2.11896 2.09974 2.10051 2.08294 2.12707 2.07709 2.07903 1.92735 1.92723 1.91168 1.93272 1.90340 1.86008 -0.03057 3.11383 3.11237 -0.02642 -0.00552 3.13525 3.13477 -0.00764 0.00089 3.13282 3.13764 -0.00303 0.00419 -3.12773 -0.00807 3.13591 -3.14102 -0.00029 0.00624 -3.13778 -3.13734 0.00646 -0.01460 3.12920 -1.36527 1.76743 0.72863 -2.42186 2.83315 -0.31733 -1.82171 1.33473 2.36980 -0.75695 0.26946 -2.85729 3.13982 -0.00686 -0.00462 3.13188 3.14072 -0.00138 0.00181 -3.14029 -3.13674 0.00376 0.01007 -3.13263 0.00197 -3.14148 -3.13911 0.00061 0.16786 2.31130 -1.92864 -2.98900 -0.84556 1.19769 -0.00016 3.14047 -3.14062 0.00001 3.13777 -0.00289 -0.00198 3.14055 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00061 0.00081 0.00049 0.00069 0.00081 0.00084 0.00065 0.00068 0.00078 0.00082 0.00012 0.00026 -0.00002 0.00011 -0.00014 -0.00021 0.00000 -0.00007 0.00007 0.00004 -0.00007 -0.00010 0.00001 -0.00003 0.00008 0.00004 -0.00152 -0.00167 -0.00163 -0.00156 -0.00171 -0.00166 -0.00008 -0.00006 -0.00005 -0.00002 0.00002 0.00000 0.00007 0.00004 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00005 -0.00003 -0.00002 0.00003 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00004 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00005 -0.00003 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-0.00003 0.00000 0.00002 0.00007 -0.00008 -0.00003 0.00004 -0.00001 0.00002 0.00008 -0.00010 -0.00001 0.00001 0.00000 0.00004 -0.00005 0.00002 0.00002 0.00003 -0.00005 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00004 0.00009 -0.00004 0.00006 -0.00005 -0.00139 -0.00132 -0.00107 -0.00100 0.00036 0.00033 0.00006 0.00002 -0.00017 -0.00011 0.00003 0.00007 0.00014 0.00008 -0.00001 0.00008 0.00008 0.00004 -0.00007 -0.00016 -0.00011 -0.00003 -0.00004 0.00004 0.00056 0.00061 0.00063 0.00068 0.00050 0.00055 0.00057 0.00058 0.00046 0.00047 0.00056 0.00057 0.00012 0.00035 0.00005 0.00028 -0.00020 -0.00022 -0.00014 -0.00016 0.00002 0.00008 -0.00021 -0.00015 0.00009 0.00004 0.00011 0.00006 -0.00151 -0.00159 -0.00162 -0.00151 -0.00160 -0.00163 -0.00003 -0.00007 -0.00009 -0.00013 0.00001 0.00004 0.00005 0.00009 3.42739 3.42093 2.37241 2.67265 2.61639 1.93500 2.59795 2.59226 2.56724 2.61989 2.59653 2.58425 2.58136 1.92177 1.92275 2.85927 2.93706 2.08742 2.07836 2.68162 2.68928 2.65677 2.06139 2.65724 2.07136 2.86997 2.66444 2.66700 2.06668 2.07993 2.08703 2.09319 2.29049 2.03902 1.95367 2.00525 2.00301 1.99758 2.08972 2.07161 2.12170 1.95589 1.89305 1.89775 1.89678 1.88694 1.93391 2.15163 2.04915 2.08240 2.18626 2.04822 2.04866 2.11072 1.98495 2.18752 2.08483 2.08013 2.11821 2.10142 2.09928 2.08248 2.09918 2.14489 2.03902 2.18673 2.03404 2.06241 2.05332 2.11093 2.11893 2.09975 2.10050 2.08293 2.12708 2.07708 2.07902 1.92732 1.92720 1.91178 1.93268 1.90345 1.86004 -0.03196 3.11251 3.11130 -0.02742 -0.00516 3.13558 3.13483 -0.00762 0.00073 3.13271 3.13767 -0.00296 0.00433 -3.12765 -0.00808 3.13598 -3.14094 -0.00024 0.00616 -3.13794 -3.13745 0.00643 -0.01464 3.12924 -1.36471 1.76805 0.72926 -2.42117 2.83365 -0.31678 -1.82114 1.33531 2.37026 -0.75648 0.27002 -2.85672 3.13995 -0.00651 -0.00457 3.13216 3.14051 -0.00161 0.00167 -3.14045 -3.13671 0.00384 0.00986 -3.13278 0.00206 -3.14144 -3.13901 0.00067 0.16635 2.30971 -1.93025 -2.99052 -0.84716 1.19606 -0.00020 3.14040 -3.14071 -0.00011 3.13778 -0.00285 -0.00192 3.14064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.004155 0.001022 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.751836e-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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 13 13 14 14 15 17 18 18 20 20 20 17 19 15 10 12 23 11 12 11 16 12 16 16 30 31 11 15 21 22 13 14 17 24 18 25 20 19 19 26 27 28 29 1.8137 1.8102 1.2554 1.4143 1.3846 1.024 1.3748 1.3718 1.3585 1.3864 1.374 1.3675 1.366 1.017 1.0175 1.513 1.5543 1.1046 1.0998 1.4191 1.4231 1.4059 1.0908 1.4061 1.0961 1.5187 1.4099 1.4113 1.0936 1.1006 1.1044 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 12 11 11 12 16 16 30 11 11 11 15 15 21 4 4 13 5 5 6 4 4 5 10 10 17 10 10 18 3 3 9 6 6 7 1 1 13 14 14 19 2 2 17 15 15 15 27 27 28 4 4 4 5 6 7 8 8 8 9 9 9 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 20 20 20 12 23 23 12 16 16 30 31 31 15 21 22 21 22 22 13 14 14 6 9 9 5 7 7 17 24 24 18 25 25 9 20 20 7 8 8 13 19 19 19 26 26 17 18 18 27 28 29 28 29 29 131.2344 116.8302 111.9354 114.8921 114.7657 114.453 119.733 118.692 121.5659 112.0602 108.4599 108.7372 108.6779 108.1105 110.8106 123.2781 117.4094 119.3124 125.2626 117.3506 117.3846 120.9372 113.7267 125.3361 119.4509 119.1781 121.3703 120.403 120.2793 119.3177 120.2719 122.8961 116.8262 125.2891 116.5403 118.1705 117.6455 120.9471 121.4073 120.3061 120.3502 119.3436 121.872 119.0083 119.1197 110.429 110.4223 109.5312 110.7364 109.0567 106.5749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 23 23 10 10 23 23 12 12 11 11 16 16 11 11 16 16 12 12 30 30 31 31 15 15 21 21 22 22 11 11 21 21 22 22 4 4 14 14 4 4 13 13 10 10 24 24 10 10 25 25 3 3 3 9 9 9 1 1 13 13 14 14 26 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 10 10 10 10 12 12 12 12 11 11 12 12 11 11 16 16 12 12 16 16 16 16 16 16 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 13 14 13 14 5 7 5 7 6 9 4 7 5 9 7 8 4 5 6 8 6 7 6 7 5 6 5 6 5 6 3 20 3 20 3 20 17 24 17 24 18 25 18 25 1 19 1 19 19 26 19 26 27 28 29 27 28 29 2 18 2 18 2 17 2 -1.7515 178.4091 178.3259 -1.5136 -0.3164 179.6366 179.6092 -0.4379 0.0511 179.4971 179.7736 -0.1736 0.2399 -179.2059 -0.4625 179.6742 -179.9669 -0.0164 0.3573 -179.7814 -179.7564 0.3701 -0.8366 179.2899 -78.2241 101.2665 41.7473 -138.7621 162.3276 -18.1818 -104.3762 76.4743 135.7797 -43.3698 15.4391 -163.7104 179.8986 -0.3933 -0.2649 179.4432 179.9499 -0.0793 0.1038 -179.9254 -179.7217 0.2152 0.5768 -179.4863 0.1131 -179.9937 -179.858 0.0352 9.6176 132.428 -110.5028 -171.2572 -48.4468 68.6225 -0.0094 179.9356 -179.9443 0.0008 179.781 -0.1656 -0.1132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 301.0672999999998 AuxInfo=1/0/N:20,14,18,9,13,15,10,19,17,11,16,12,2,1,8,4,6,5,7,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.2,20.1/rA:31ClClO1NN2N2N2NCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;;s4;s5s6s9;s4s5s7;s10;s10;s3s9;s6s7s8;s1s13;s14;s2s17s18;s15;s9;s9;s4;s13;s14;s18;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.119600 0.000000 5.747772 8.479299 0.000000 5.184025 5.933220 5.818290 0.000000 4.971962 6.898991 3.713223 2.427925 0.000000 7.304153 9.312389 4.166441 4.153116 2.420899 0.000000 6.988643 8.205974 5.623448 2.331216 2.445612 2.459174 0.000000 9.049570 10.529871 6.344203 4.694804 4.121626 2.369257 2.364067 0.000000 5.952586 8.555800 2.379206 4.888946 2.461797 2.445375 4.267087 4.814427 0.000000 3.985990 4.511297 5.968010 1.425303 3.013391 5.194969 3.710058 6.059520 5.338876 0.000000 6.001336 8.188135 3.255161 3.647080 1.376592 1.361471 2.772413 3.586342 1.494688 4.383590 0.000000 5.600446 6.940891 4.906979 1.393467 1.381175 2.761218 1.388247 3.598212 3.713354 2.537937 2.344400 0.000000 2.683882 4.005893 5.194648 2.500407 2.895627 5.306796 4.443940 6.661756 4.795449 1.403616 4.211370 3.081320 0.000000 4.504677 3.988549 7.297617 2.408261 4.411450 6.491456 4.706941 7.062304 6.756732 1.418016 5.770857 3.750340 2.443666 0.000000 5.087273 7.867732 1.206405 5.142658 2.899232 3.664667 5.063596 5.967715 1.533794 5.259830 2.522443 4.225877 4.436547 6.634538 0.000000 7.687065 9.272251 5.258587 3.583931 2.751188 1.397801 1.385181 1.370811 3.711465 4.867642 2.339284 2.340491 5.347795 5.991425 4.776134 0.000000 1.716481 2.702703 5.995326 3.748797 4.233539 6.654379 5.820492 8.055774 5.876301 2.410823 5.494199 4.469915 1.394892 2.788196 5.291084 6.742117 0.000000 4.000969 2.696395 7.875967 3.697231 5.381226 7.627191 6.025944 8.389070 7.552191 2.434313 6.757500 4.956469 2.817879 1.391303 7.222707 7.261564 2.421166 0.000000 2.700266 1.710939 7.305768 4.222640 5.311405 7.700144 6.498576 8.829937 7.175376 2.800363 6.643305 5.249953 2.434004 2.416449 6.644797 7.587610 1.398015 1.400750 0.000000 3.767060 6.715579 2.384247 5.090326 3.183391 4.664305 5.608891 6.913569 2.569811 4.823167 3.343003 4.494876 3.704954 6.106729 1.492917 5.615488 4.266192 6.451432 5.661641 0.000000 5.949214 8.604829 3.211840 5.250364 2.914109 3.016693 4.747584 5.295772 1.112295 5.607824 2.136677 4.151736 4.988764 7.000162 2.191532 4.229204 5.981874 7.728859 7.288981 2.705683 0.000000 7.002868 9.638317 2.545714 5.755055 3.374353 2.533178 4.764989 4.784504 1.119829 6.334505 2.148522 4.481437 5.863547 7.748700 2.169563 3.919095 6.959427 8.596988 8.253641 3.453029 1.775204 0.000000 6.056564 6.409279 6.710093 1.031806 3.317222 4.651347 2.414860 4.674072 5.744775 2.100433 4.399121 2.054856 3.391546 2.528426 6.089677 3.793959 4.511141 3.917822 4.730229 6.111934 6.120587 6.532868 0.000000 2.817337 4.864988 4.191314 2.795209 2.180857 4.575132 4.221220 6.232608 3.749732 2.194758 3.354077 2.841521 1.104261 3.456686 3.358784 4.870638 2.162397 3.921887 3.426432 2.658636 3.953133 4.828884 3.808800 0.000000 5.594047 4.842112 8.020993 2.615746 4.935489 6.755822 4.677874 6.953877 7.370745 2.184413 6.232319 4.005618 3.433717 1.089402 7.388446 6.040998 3.877571 2.145750 3.399931 7.003000 7.648317 8.302142 2.281323 4.364969 0.000000 4.862925 2.845150 8.937844 4.567115 6.421498 8.610494 6.861097 9.210024 8.632752 3.428032 7.797475 5.893075 3.910304 2.159409 8.308516 8.150620 3.410577 1.092449 2.162771 7.529160 8.805355 9.671173 4.600828 5.014242 2.475046 0.000000 3.520270 6.527722 2.567149 5.711564 4.038695 5.587707 6.427695 7.802393 3.518981 5.264086 4.287162 5.267959 4.039904 6.436089 2.155602 6.502839 4.319944 6.603700 5.674220 1.100637 3.748799 4.274392 6.726630 3.137997 7.388945 7.643652 0.000000 3.077158 5.829088 3.094229 4.130702 2.553973 4.510930 4.976307 6.583060 2.879423 3.748813 3.151359 3.730521 2.611070 5.017498 2.153019 5.228978 3.265300 5.378172 4.653240 1.112112 3.005890 3.927408 5.161991 1.564699 5.926549 6.461805 1.776956 0.000000 4.048606 7.065222 3.137223 5.708514 3.769131 5.079843 6.173180 7.366867 2.844267 5.422386 3.805031 5.094097 4.274470 6.680193 2.169729 6.104407 4.728293 6.967285 6.113854 1.095822 2.542603 3.676066 6.728574 3.266284 7.590797 8.032908 1.774538 1.771911 0.000000 9.516187 10.728145 7.169485 4.800061 4.719890 3.292034 2.559707 1.008573 5.721078 6.217172 4.405080 3.931406 7.002765 7.056175 6.803636 2.072031 8.380038 8.426245 9.017329 7.679349 6.201948 5.755676 4.559224 6.717404 6.793305 9.159536 8.541159 7.251659 8.171801 0.000000 9.675325 11.342220 6.420719 5.596404 4.703582 2.554059 3.283788 1.009699 4.901278 6.921712 3.901872 4.406995 7.408393 7.988659 6.129552 2.070036 8.801068 9.291961 9.656387 7.211990 5.376248 4.643040 5.647362 6.872201 7.928129 10.144425 8.105620 7.026147 7.614787 1.737475 0.000000 0.4599361 0.1596634 0.1213080 -14.01455 -14.01074 -14.00940 -10.03035 -10.03016 -9.99868 -9.99278 -9.97605 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7.358891 3.095342 5.669982 3.794597 5.065673 6.113293 7.277349 2.944220 5.476367 3.839190 5.068379 4.406536 6.727863 2.158299 6.039288 4.917467 7.063109 6.276002 1.107659 2.669853 3.801162 6.652749 3.464406 7.607137 8.120150 1.798448 1.773290 0.000000 9.566003 10.815546 6.816432 4.755587 4.700152 3.272323 2.536557 1.016952 5.709453 6.167056 4.374535 3.894115 6.987515 6.999170 6.503358 2.068351 8.372744 8.386568 9.005595 7.284741 6.419768 5.733157 4.461338 6.682235 6.721612 9.113161 7.875480 6.758802 8.068816 0.000000 9.710634 11.450992 5.743110 5.551288 4.666758 2.498349 3.263771 1.017472 4.849977 6.883843 3.843997 4.361454 7.397107 7.952466 5.648778 2.058096 8.801288 9.272917 9.659715 6.727338 5.689819 4.582674 5.557501 6.840507 7.883885 10.122628 7.309390 6.460223 7.492112 1.775599 0.000000 0.4468090 0.1450728 0.1131061 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= 228 229 229 229 229 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 57067 LenC2= 9493 LenP2D= 29885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.77D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 229 229 229 229 229 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1731.39243974214 -1731.31422300324 0.078216738907 -1731.62167074100 -0.307447737764 -1731.67762547157 -0.055954730572 -1731.76518540152 -0.087559929945 -1731.77238922913 -0.007203827615 -1731.77300601078 -0.000616781652 -1731.77325350196 -0.000247491174 -1731.77327587461 -0.000022372647 -1731.77344228582 -0.000166411210 -1731.77344099370 0.000001292112 -1731.77344276582 -0.000001772119 -1731.77344292286 -0.000000157038 -1731.77344297664 -0.000000053775 -1731.77344297925 -0.000000002610 -1731.77344297937 -0.000000000129 -1731.77344297942 -0.000000000044 -1731.77344297943 -0.000000000010 -1731.77344298 18 1.726091197265e+03 -7.515905962096e+03 2.339438213568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.59590396e-01 2.15040243e+00 -7.50861491e-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 17 17 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.006030879 -0.046749013 -0.005528123 -0.043819760 -0.025311763 -0.000336450 0.028850538 -0.020588660 0.069553042 0.004711514 -0.010333196 -0.001112725 -0.006686715 0.003754738 0.001352269 0.003159485 0.009164678 0.002100045 0.005555822 -0.004218022 -0.000897878 -0.003801034 -0.007297499 0.002192775 0.020103011 -0.004977055 -0.009321119 0.008824590 0.017872555 0.001304222 -0.006070187 0.021465696 0.000915556 0.013573524 0.008154303 -0.000112625 0.012739136 -0.006619089 -0.001217513 0.003537765 0.002468935 0.000148182 -0.019838534 0.016888870 -0.060959056 -0.014707960 -0.010360354 -0.002015589 -0.001331165 0.030828836 0.003347399 -0.005528757 0.004128413 0.000826950 0.020849219 0.019010670 0.000930028 -0.022098684 -0.006159542 0.001981025 -0.004048032 0.000660581 0.002788860 -0.010715757 0.004028254 0.000720820 0.005870534 -0.006965587 -0.001453025 -0.010120900 0.013215724 0.001564389 0.000690365 0.004440326 0.000376293 -0.001125336 -0.000326190 0.000023134 0.001438449 -0.000891377 0.002499762 0.010516280 -0.006373668 -0.001826153 0.003442020 -0.000131504 -0.006578900 -0.006424700 0.006421254 0.000508000 0.006424390 -0.005201313 -0.001773595 0.069553042 0.015093123 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1731.79740184729 -1731.79743456747 -0.000032720183 -1731.79743473034 -0.000000162868 -1731.79743479184 -0.000000061503 -1731.79743487580 -0.000000083958 -1731.79743487991 -0.000000004112 -1731.79743488007 -0.000000000157 -1731.79743488013 -0.000000000058 -1731.79743488007 0.000000000057 -1731.79743488 9 1.725514746843e+03 -7.437836817838e+03 2.300658959057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 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 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 -100.713942 -100.713771 -18.763532 -14.064343 -14.040718 -14.018880 -14.016037 -14.013672 -10.032795 -10.031388 -10.001467 -10.001357 -9.985987 -9.982850 -9.981536 -9.939314 -9.935639 -9.927080 -9.917358 -9.899075 -9.192863 -9.192678 -7.018942 -7.018802 -7.004858 -7.004597 -7.004233 -7.004077 -0.970066 -0.959584 -0.912239 -0.876940 -0.842514 -0.829432 -0.809579 -0.783991 -0.769428 -0.718360 -0.697761 -0.688449 -0.666737 -0.625999 -0.608798 -0.579577 -0.570554 -0.544735 -0.523321 -0.497663 -0.483487 -0.472330 -0.463688 -0.446842 -0.437959 -0.436018 -0.415859 -0.412738 -0.410875 -0.403880 -0.395483 -0.388495 -0.371056 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0.75503 0.51093 0.94636 0.88425 0.78432 0.11655 -0.01424 0.20437 1.17442 0.81398 0.73870 0.67984 0.79894 0.89122 0.86565 -0.07586 0.03729 0.22280 1.17419 0.81429 0.72746 0.70937 0.88656 0.92512 0.93014 0.16316 0.20525 0.21987 0.50472 0.26604 0.50516 0.23012 0.48902 0.17477 0.49922 0.16487 0.51386 0.24923 0.51062 0.23054 0.50585 0.24249 0.50197 0.22943 0.50159 0.26027 0.48732 0.17485 0.48527 0.16878 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 Cl Cl O N N N N N C C C C C C C C C C C C H H H H H H H H H H H -0.019542 -0.009574 -0.188494 -0.424569 -0.138027 -0.079609 -0.129041 -0.579400 -0.559310 0.493727 0.124895 0.056090 -0.265000 -0.474388 0.217161 0.014883 -0.065371 -0.176044 -0.146977 -0.755401 0.229243 0.264726 0.336209 0.335907 0.236914 0.258837 0.251659 0.268597 0.238135 0.337824 0.345941 0.00000 2.34430822e-02 2.27393404e+00 8.50282173e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0596 5.7798 0.2161 5.7841 -142.2032 -118.1210 -131.7983 8.5715 -8.2009 6.7316 -11.4957 12.5865 -1.0908 8.5715 -8.2009 6.7316 90.4374 203.6720 90.5173 58.6487 207.8163 28.4920 39.7540 40.9117 35.4249 23.8808 -8344.2285 -2769.9462 -409.0645 -63.8580 -343.9259 -267.9384 -86.6806 -208.9511 -172.4141 -1767.2610 -1466.2866 -570.1820 64.1464 -98.0529 -185.6276 0 -1731.7974349 5.077E-9 1.143E-5 -8.546758,9.357759,-0.8110009,6.3726915,-6.0971714,5.0048151 C01 [X(C12H11Cl2N5O1)] 0.0234431 2.273934 0.0850282 @ 0.000000105 -0.000004110 -0.000003367 -0.000010739 -0.000007744 -0.000001473 0.000016299 -0.000010082 0.000008711 0.000027472 0.000010282 -0.000015091 0.000026838 0.000001342 -0.000010085 0.000007865 0.000024115 -0.000002524 -0.000007556 -0.000006902 0.000000764 -0.000008764 -0.000007811 -0.000002721 -0.000000680 -0.000005596 0.000024003 -0.000012872 -0.000018361 0.000008636 -0.000043983 0.000013130 0.000006550 -0.000003405 0.000018110 0.000022191 0.000011636 0.000025693 -0.000009785 0.000005974 0.000000993 0.000010800 -0.000016502 0.000018835 -0.000024557 0.000004967 -0.000025053 0.000006392 0.000004890 -0.000016862 -0.000002230 -0.000002323 -0.000001397 0.000001179 -0.000003379 0.000004238 0.000002843 0.000009355 0.000015725 0.000001224 0.000003779 -0.000004473 -0.000006541 0.000001233 0.000000113 -0.000010892 -0.000004552 -0.000003176 -0.000006783 -0.000006010 -0.000007427 0.000002544 -0.000001340 -0.000001242 0.000007248 -0.000000432 -0.000002779 0.000002926 0.000005046 -0.000009821 -0.000001207 0.000001939 -0.000004140 -0.000003282 -0.000004623 -0.000006549 -0.000010727 -0.000002831 0.000005760 0.000003436 0.000002592 0.000005188 0.000001816 301.0672999999998 AuxInfo=1/0/N:20,14,18,9,13,15,10,19,17,11,16,12,2,1,8,4,6,5,7,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.2,20.1/rA:31ClClO1NN2N2N2NCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;;s4;s5s6s9;s4s5s7;s10;s10;s3s9;s6s7s8;s1s13;s14;s2s17s18;s15;s9;s9;s4;s13;s14;s18;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000291944 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H11Cl2N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.0672999999998 0 1 AuxInfo=1/0/N:20,14,18,9,13,15,10,19,17,11,16,12,2,1,8,4,6,5,7,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.2,20.1/rA:31ClClO1NN2N2N2NCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;;s4;s5s6s9;s4s5s7;s10;s10;s3s9;s6s7s8;s1s13;s14;s2s17s18;s15;s9;s9;s4;s13;s14;s18;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30517.inp" -scrdir="/scratch/" chk=000291944-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 000291944 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 35 35 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000095 0.000030 0.050102 0.016072 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.678829e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1679.8657158101 238 548 238 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 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 0 301.0672999999998 AuxInfo=1/0/N:20,14,18,9,13,15,10,19,17,11,16,12,2,1,8,4,6,5,7,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.2,20.1/rA:31ClClO1NN2N2N2NCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;;s4;s5s6s9;s4s5s7;s10;s10;s3s9;s6s7s8;s1s13;s14;s2s17s18;s15;s9;s9;s4;s13;s14;s18;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.298531 0.000000 7.184721 9.975590 0.000000 5.253708 6.060700 6.457741 0.000000 5.044233 7.058374 4.265496 2.398237 0.000000 7.382890 9.474362 3.871232 4.122937 2.427383 0.000000 7.058278 8.327653 5.757450 2.309975 2.439264 2.445985 0.000000 9.102841 10.640372 5.896514 4.654815 4.102236 2.341056 2.345176 0.000000 6.023080 8.747071 2.441107 4.865080 2.467945 2.454713 4.261023 4.795639 0.000000 4.093004 4.648569 6.915988 1.414282 3.024105 5.196871 3.691078 6.024459 5.365223 0.000000 6.079575 8.358128 3.389533 3.607648 1.374821 1.358500 2.748043 3.551569 1.513025 4.389268 0.000000 5.684655 7.092763 5.350287 1.384556 1.371757 2.739837 1.374045 3.562227 3.702314 2.549232 2.315050 0.000000 2.762650 4.134316 6.358606 2.493266 2.926206 5.340832 4.451115 6.658270 4.845695 1.419062 4.247769 3.109119 0.000000 4.620397 4.100771 8.272060 2.424553 4.426800 6.493510 4.690559 7.025232 6.787825 1.423102 5.778977 3.768607 2.452814 0.000000 6.017345 8.815226 1.255403 5.449239 3.208178 3.408267 5.046968 5.616745 1.554261 5.798872 2.543901 4.417304 5.162647 7.173629 0.000000 7.744181 9.392925 5.064887 3.542350 2.736404 1.386415 1.367520 1.366000 3.703565 4.839691 2.312067 2.305158 5.350060 5.963754 4.564972 0.000000 1.813693 2.821403 7.315809 3.757986 4.276772 6.703416 5.837197 8.062856 5.946926 2.439686 5.547983 4.508683 1.405882 2.807066 6.118668 6.755695 0.000000 4.117370 2.783277 9.020311 3.721971 5.412897 7.650634 6.025891 8.370132 7.605222 2.455175 6.787713 4.989286 2.829561 1.406146 7.881428 7.252147 2.432369 0.000000 2.812027 1.810244 8.603420 4.251373 5.361828 7.750644 6.518907 8.836636 7.252158 2.838539 6.699846 5.298379 2.455684 2.443745 7.429527 7.602443 1.409944 1.411311 0.000000 4.840160 7.629788 2.440000 5.207557 3.323727 4.401262 5.436142 6.510147 2.617782 5.211455 3.286103 4.508580 4.367880 6.487726 1.518728 5.319214 5.091091 6.987072 6.386974 0.000000 5.318135 8.175718 3.217569 4.926176 2.627161 3.262229 4.730604 5.555495 1.104611 5.192534 2.137245 3.947687 4.466736 6.597101 2.176127 4.384750 5.428412 7.273494 6.779915 2.756009 0.000000 7.047792 9.803564 2.545409 5.701460 3.352513 2.521614 4.733806 4.749787 1.099811 6.328703 2.137265 4.440070 5.884150 7.747334 2.165189 3.894153 7.002480 8.619030 8.301947 3.509046 1.814657 0.000000 6.137641 6.545359 7.226125 1.023963 3.260960 4.572408 2.340327 4.582617 5.688473 2.087093 4.320693 2.006168 3.385109 2.555750 6.295284 3.701699 4.526627 3.958564 4.771006 6.128178 5.830851 6.442959 0.000000 2.895166 5.003837 5.379567 2.736584 2.191248 4.598535 4.198573 6.208926 3.805652 2.170952 3.385270 2.829436 1.090844 3.438057 4.155330 4.852886 2.182459 3.920334 3.448619 3.454142 3.391883 4.854205 3.745883 0.000000 5.716507 4.948221 8.870435 2.644940 4.948024 6.746561 4.655852 6.905363 7.394297 2.190823 6.231143 4.022259 3.449818 1.096112 7.832659 6.004488 3.903131 2.165202 3.431645 7.265318 7.308569 8.291959 2.327074 4.348112 0.000000 4.979835 2.894454 10.074776 4.597544 6.452631 8.630341 6.859283 9.186543 8.685169 3.448291 7.825395 5.925922 3.923175 2.174249 8.951536 8.137926 3.421858 1.093638 2.168082 8.037645 8.362853 9.692201 4.652380 5.013959 2.495486 0.000000 5.384684 8.043907 2.590736 5.918285 4.228074 5.147719 6.141856 7.126008 3.549352 5.891314 4.174201 5.285725 5.089721 7.073744 2.164450 6.015269 5.694444 7.512989 6.905930 1.100637 3.809283 4.319234 6.785259 4.298035 7.828958 8.516853 0.000000 4.262227 6.795809 3.215812 4.189944 2.590760 4.140889 4.692482 6.084775 2.806996 4.143245 2.964050 3.646015 3.376618 5.401771 2.167205 4.820644 4.197033 5.943275 5.440693 1.104403 2.903483 3.847840 5.114319 2.546757 6.169093 6.990232 1.814355 0.000000 4.307564 7.358891 3.095342 5.669982 3.794598 5.065673 6.113292 7.277349 2.944220 5.476366 3.839191 5.068379 4.406536 6.727863 2.158299 6.039287 4.917467 7.063109 6.276003 1.107660 2.669853 3.801162 6.652750 3.464407 7.607137 8.120150 1.798447 1.773290 0.000000 9.566003 10.815546 6.816433 4.755587 4.700151 3.272324 2.536557 1.016952 5.709453 6.167056 4.374535 3.894115 6.987515 6.999170 6.503358 2.068351 8.372743 8.386567 9.005595 7.284740 6.419768 5.733157 4.461337 6.682234 6.721612 9.113160 7.875479 6.758802 8.068816 0.000000 9.710634 11.450992 5.743111 5.551288 4.666758 2.498350 3.263772 1.017473 4.849977 6.883843 3.843997 4.361454 7.397108 7.952467 5.648778 2.058096 8.801288 9.272917 9.659716 6.727338 5.689820 4.582674 5.557501 6.840507 7.883885 10.122628 7.309391 6.460223 7.492112 1.775599 0.000000 C12H11Cl2N5O 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 0 301.0672999999998 AuxInfo=1/0/N:20,14,18,9,13,15,10,19,17,11,16,12,2,1,8,4,6,5,7,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.2,20.1/rA:31ClClO1NN2N2N2NCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;;;s4;s5s6s9;s4s5s7;s10;s10;s3s9;s6s7s8;s1s13;s14;s2s17s18;s15;s9;s9;s4;s13;s14;s18;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4468090 0.1450728 0.1131061 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= 57067 LenC2= 9493 LenP2D= 29885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.77D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 229 229 229 229 229 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1731.42720969425 -1731.18227639160 0.244933302646 -1731.50625217056 -0.323975778966 -1731.74535131917 -0.239099148601 -1731.78131487712 -0.035963557955 -1731.79615507407 -0.014840196950 -1731.79694241949 -0.000787345423 -1731.79731084041 -0.000368420914 -1731.79734379014 -0.000032949728 -1731.79734914996 -0.000005359829 -1731.79737212004 -0.000022970080 -1731.79737178607 0.000000333975 -1731.79737255781 -0.000000771739 -1731.79737284372 -0.000000285907 -1731.79737292361 -0.000000079890 -1731.79737292763 -0.000000004018 -1731.79737292796 -0.000000000331 -1731.79737292807 -0.000000000118 -1731.79737292803 0.000000000046 -1731.79737293 19 1.725514963785e+03 -7.437837523013e+03 2.300659470490e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477089. IVT= 191788 IEndB= 191788 NGot= 939524096 MDV= 534872848 LenX= 534872848 LenY= 534815763 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= 28441 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411294730. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.32D-14 1.04D-09 XBig12= 7.26D+02 1.55D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.32D-14 1.04D-09 XBig12= 1.56D+02 2.28D+00. 93 vectors produced by pass 2 Test12= 1.32D-14 1.04D-09 XBig12= 8.52D-01 1.31D-01. 93 vectors produced by pass 3 Test12= 1.32D-14 1.04D-09 XBig12= 1.08D-03 3.97D-03. 82 vectors produced by pass 4 Test12= 1.32D-14 1.04D-09 XBig12= 2.33D-07 3.97D-05. 17 vectors produced by pass 5 Test12= 1.32D-14 1.04D-09 XBig12= 2.96D-11 7.50D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.04D-09 XBig12= 5.22D-15 8.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 473 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.850 16.935 214.287 6.264 -12.390 92.507 564.470 35.758 414.031 6.628 -39.781 152.650 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2387.200S 2018-04-10T15:05:10.000+02:00 -100.71393 -100.71376 -18.76353 -14.06434 -14.04072 -14.01887 -14.01603 -14.01367 -10.03278 -10.03138 -10.00145 -10.00135 -9.98599 -9.98286 -9.98154 -9.93932 -9.93564 -9.92708 -9.91735 -9.89908 -9.19285 -9.19267 -7.01893 -7.01880 -7.00485 -7.00459 -7.00422 -7.00407 -0.97007 -0.95958 -0.91224 -0.87694 -0.84251 -0.82943 -0.80958 -0.78399 -0.76942 -0.71835 -0.69776 -0.68845 -0.66674 -0.62600 -0.60880 -0.57958 -0.57055 -0.54473 -0.52332 -0.49766 -0.48348 -0.47233 -0.46369 -0.44684 -0.43795 -0.43601 -0.41586 -0.41274 -0.41087 -0.40388 -0.39548 -0.38850 -0.37106 -0.36628 -0.36313 -0.35089 -0.34287 -0.33925 -0.32577 -0.32267 -0.31050 -0.30455 -0.30275 -0.28695 -0.26831 -0.26301 -0.23934 -0.23491 -0.23298 -0.22868 -0.20715 -0.20551 -0.08941 -0.07367 -0.06396 -0.06018 -0.04817 -0.03297 0.00787 0.05033 0.05435 0.05490 0.07778 0.08461 0.09265 0.09591 0.11508 0.12205 0.12696 0.13195 0.13451 0.13790 0.14189 0.16521 0.16991 0.18012 0.18506 0.19667 0.19908 0.20647 0.21714 0.22319 0.22558 0.23465 0.23595 0.24942 0.25763 0.25846 0.26952 0.28198 0.29690 0.30411 0.31071 0.31460 0.32410 0.32826 0.33106 0.33658 0.34485 0.34918 0.35072 0.35698 0.36102 0.36511 0.37093 0.37721 0.38252 0.38445 0.38632 0.40317 0.40461 0.41246 0.41606 0.42850 0.44377 0.45144 0.46699 0.47976 0.49485 0.49813 0.50621 0.50848 0.52483 0.53055 0.53662 0.54796 0.56662 0.57699 0.58504 0.59027 0.61082 0.62630 0.63812 0.64387 0.65283 0.66747 0.67399 0.69736 0.70620 0.71082 0.71846 0.73205 0.73642 0.75389 0.76275 0.78414 0.79700 0.82173 0.83710 0.84871 0.85680 0.87138 0.88288 0.89988 0.91333 0.92542 0.94795 0.95012 0.96712 0.97699 1.01589 1.03356 1.04258 1.07038 1.09492 1.12482 1.13661 1.13685 1.14918 1.15797 1.18738 1.21479 1.23172 1.28055 1.32411 1.35684 1.36321 1.41748 1.43629 1.47479 1.49451 1.64760 5.84917 5.85097 5.88496 5.89154 5.91350 5.95169 8.75126 8.90167 22.24835 22.37642 22.42551 22.43392 22.50685 22.52554 22.55359 22.60872 22.61781 22.63756 22.67293 22.76326 31.43139 31.45976 31.49450 31.53017 31.54482 41.51795 217.64849 217.81500 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 Cl Cl O N N N N N C C C C C C C C C C C C H H H H H H H H H H H -0.019517 -0.009639 -0.188490 -0.424620 -0.138436 -0.079805 -0.129246 -0.579396 -0.559234 0.493627 0.125050 0.056530 -0.265027 -0.474356 0.217145 0.015141 -0.065389 -0.176148 -0.146797 -0.755444 0.229232 0.264717 0.336208 0.335955 0.236899 0.258861 0.251674 0.268600 0.238141 0.337820 0.345942 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 Cl Cl O N N N N N C C C C C C C C C C C C -0.019517 -0.009639 -0.188490 -0.088412 -0.138436 -0.079805 -0.129246 0.104366 -0.065285 0.493627 0.125050 0.056530 0.070928 -0.237457 0.217145 0.015141 -0.065389 0.082713 -0.146797 0.002972 0.00000 -4.57197238e-01 -2.22567138e+00 -1.27891790e-01 3.15850435e+02 1.69346832e+01 2.14287333e+02 6.26355052e+00 -1.23901774e+01 9.25066798e+01 -8.5667 -5.1658 -0.0011 0.0009 0.0016 1.3094 16.2234 22.6732 35.0792 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5406 22.6447 35.0114 41.2853 66.1316 85.9609 112.0167 128.9839 171.0564 173.1619 184.9128 186.9075 214.8350 225.3238 235.1668 272.7735 331.4716 364.9285 371.8012 414.0750 440.5184 446.1690 459.6068 489.6326 514.0404 525.3316 557.8353 567.7227 575.9813 595.7210 646.9850 662.4110 686.1903 689.0869 700.4064 728.5670 740.7191 787.8027 809.8781 816.2910 865.1458 887.4180 905.3210 927.6580 940.2688 950.1088 998.2973 1001.7636 1020.4347 1044.7137 1088.6842 1114.8275 1142.0487 1152.8644 1205.8758 1223.3335 1240.4729 1267.2486 1283.4326 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