Gaussian 09 GINC-KIMIK2077 CBGUSER 000235627 EM64L-G09RevD.01 17-Dec-2017 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 241.5449999999999 0 1 AuxInfo=1/0/N:14,15,12,10,11,13,16,1,9,8,7,2,5,6,3,4/E:(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.1,15.1,16.1/rA:20ClO1O1O1O1O1NNNC3C3C3C3C3C3C3HHHH/rB:;;;;;s3s4;s5s6;;;s7;s8;s1s10s11;s10s12;s11s12;s2s9s10;s14;s15;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23370.inp" -scrdir="/scratch/" chk=000235627.chk nprocshared=4 mem=3GB #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 000235627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 14 15 13 16 7 7 8 8 11 12 16 19 20 13 14 16 13 15 14 15 17 18 1.7008 1.2146 1.2161 1.2128 1.2159 1.216 1.4892 1.4862 1.3875 1.0051 1.0116 1.4037 1.3972 1.5079 1.4065 1.4032 1.4054 1.3992 1.1028 1.1056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 5 5 6 16 16 19 13 13 14 7 7 13 8 8 14 1 1 10 10 10 12 11 11 12 2 2 9 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 11 11 6 12 12 19 20 20 14 16 16 13 15 15 14 15 15 10 11 11 12 17 17 12 18 18 9 10 10 126.1806 116.028 117.7815 126.1389 116.9197 116.9402 123.635 119.4394 116.4553 120.1468 121.6892 118.0757 122.2833 117.56 120.1562 119.326 119.3447 121.3284 118.812 121.0815 120.0968 119.2333 120.7299 120.0351 119.0199 120.4473 120.5324 121.6873 122.7563 115.4996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 5 6 6 19 19 20 20 14 14 16 16 13 13 16 16 13 13 14 14 7 7 15 15 7 7 13 13 8 8 15 15 8 8 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 16 16 16 16 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 13 15 13 15 14 15 14 15 2 10 2 10 1 11 1 11 12 17 12 17 2 9 2 9 1 10 1 10 12 18 12 18 10 17 10 17 11 18 11 18 -155.0704 24.6836 26.0073 -154.2388 -1.6869 178.6654 178.6888 -0.9589 -176.301 6.3675 -4.4571 178.2114 177.695 -1.1865 1.1762 -177.7053 0.9735 -178.5584 177.6164 -1.9155 119.6664 -63.0336 -56.9218 120.3781 2.1948 -178.9495 -177.5529 1.3028 179.0381 -1.1918 -1.2025 178.5676 179.4631 -1.0017 -0.8964 178.6388 -179.3507 0.8794 1.0089 -178.761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 120 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 20 20 20 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= 5886 NPrTT= 30728 LenC2= 5214 LenP2D= 17586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.39D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00447 0.00552 0.01551 0.01622 0.01641 0.01762 0.01865 0.02022 0.02066 0.02076 0.02114 0.02138 0.02344 0.04749 0.08411 0.09426 0.15038 0.15420 0.15933 0.16027 0.22168 0.22669 0.23562 0.24742 0.24843 0.24965 0.25001 0.25063 0.25277 0.25861 0.26419 0.30713 0.32455 0.32895 0.33246 0.33388 0.33957 0.34790 0.39765 0.42825 0.44228 0.45185 0.45696 0.45974 0.46705 0.48065 0.48338 0.64618 0.67117 0.95472 0.97185 0.97258 0.98469 RFO step: Lambda=-4.28142540D-08. 1 2 0.00033820 0.00000014 0.00000019 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.42869 2.39535 2.43467 2.42777 2.43140 2.43602 2.82188 2.81573 2.59697 1.92543 1.92846 2.68553 2.67898 2.89515 2.68454 2.65267 2.64964 2.65417 2.06791 2.06579 2.18755 2.03346 2.06129 2.18060 2.05392 2.04867 2.15707 2.04075 2.08461 2.06140 2.24741 1.97401 2.14399 2.01690 2.12228 2.08472 2.07040 2.12804 2.11776 2.06828 2.09454 2.10522 2.06406 2.11351 2.05464 2.11342 2.11511 2.12804 2.07430 2.07945 -2.41646 0.73022 0.76812 -2.36838 -0.00495 -3.13947 3.13734 0.00282 -3.12341 0.07560 -0.02391 -3.10809 3.05906 -0.00387 -0.05125 -3.11418 -0.00299 -3.11494 3.11208 0.00014 2.74262 -0.45460 -0.36897 2.71699 0.10033 -3.11771 -3.04665 0.01849 3.11135 -0.03579 -0.02522 3.11083 -3.13866 -0.02757 -0.00438 3.10671 -3.13061 0.01653 0.01823 -3.11781 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00005 -0.00004 0.00004 0.00003 -0.00002 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00001 0.00000 0.00001 -0.00004 -0.00008 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00004 0.00004 -0.00008 0.00003 0.00001 -0.00004 0.00004 0.00002 -0.00006 0.00003 0.00002 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00005 0.00007 -0.00002 -0.00005 0.00003 -0.00001 -0.00004 -0.00018 -0.00026 -0.00016 -0.00024 -0.00004 -0.00003 -0.00020 -0.00018 0.00002 0.00023 -0.00009 0.00013 -0.00002 -0.00006 0.00014 0.00011 0.00007 0.00018 -0.00007 0.00003 -0.00033 -0.00053 -0.00017 -0.00037 -0.00010 -0.00007 -0.00002 0.00001 0.00009 0.00009 0.00001 0.00001 -0.00003 -0.00013 -0.00004 -0.00015 -0.00002 -0.00001 0.00000 0.00001 0.00014 0.00004 0.00004 0.00000 0.00001 0.00004 0.00004 -0.00002 -0.00006 0.00000 0.00000 -0.00001 0.00000 -0.00007 -0.00010 0.00008 0.00005 -0.00005 -0.00002 0.00000 -0.00010 0.00006 0.00003 -0.00011 0.00003 0.00008 -0.00003 0.00005 -0.00003 -0.00003 0.00004 0.00000 0.00011 -0.00002 -0.00009 0.00000 0.00004 -0.00004 -0.00013 0.00002 0.00009 0.00001 0.00002 -0.00002 0.00007 -0.00012 0.00005 -0.00008 0.00002 0.00005 -0.00105 -0.00071 -0.00076 -0.00042 -0.00002 0.00003 -0.00014 -0.00009 0.00019 0.00031 0.00005 0.00018 -0.00020 0.00020 -0.00039 0.00000 -0.00002 -0.00006 0.00015 0.00011 0.00060 0.00047 0.00041 0.00029 0.00048 0.00009 0.00012 -0.00027 -0.00018 -0.00017 0.00015 0.00017 -0.00005 -0.00001 -0.00011 -0.00006 -0.00001 -0.00003 0.00004 0.00002 0.00010 0.00002 0.00004 -0.00002 0.00000 0.00002 0.00004 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00004 -0.00015 -0.00009 0.00009 0.00009 -0.00006 -0.00002 0.00001 -0.00009 0.00007 0.00001 -0.00007 0.00000 0.00007 0.00001 0.00009 -0.00010 0.00000 0.00005 -0.00004 0.00015 0.00000 -0.00015 0.00003 0.00006 -0.00009 -0.00013 0.00001 0.00009 0.00001 0.00007 -0.00007 0.00014 -0.00014 0.00000 -0.00005 0.00002 0.00001 -0.00123 -0.00097 -0.00092 -0.00066 -0.00006 0.00000 -0.00034 -0.00028 0.00020 0.00054 -0.00004 0.00030 -0.00022 0.00014 -0.00025 0.00012 0.00005 0.00012 0.00008 0.00014 0.00027 -0.00006 0.00024 -0.00009 0.00038 0.00002 0.00010 -0.00026 -0.00009 -0.00008 0.00016 0.00018 -0.00008 -0.00014 -0.00015 -0.00021 -0.00003 -0.00004 0.00004 0.00003 3.42879 2.39537 2.43471 2.42775 2.43140 2.43605 2.82192 2.81570 2.59695 1.92544 1.92846 2.68553 2.67894 2.89500 2.68445 2.65276 2.64973 2.65411 2.06789 2.06580 2.18746 2.03352 2.06130 2.18052 2.05393 2.04874 2.15709 2.04083 2.08451 2.06140 2.24745 1.97397 2.14414 2.01689 2.12214 2.08476 2.07046 2.12795 2.11763 2.06829 2.09464 2.10523 2.06413 2.11344 2.05479 2.11328 2.11511 2.12800 2.07431 2.07946 -2.41769 0.72926 0.76721 -2.36903 -0.00501 -3.13947 3.13700 0.00254 -3.12320 0.07614 -0.02394 -3.10779 3.05884 -0.00373 -0.05149 -3.11406 -0.00294 -3.11482 3.11216 0.00028 2.74288 -0.45466 -0.36873 2.71690 0.10071 -3.11769 -3.04655 0.01824 3.11126 -0.03587 -0.02506 3.11100 -3.13874 -0.02771 -0.00453 3.10650 -3.13064 0.01649 0.01827 -3.11778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000016 0.001713 0.000338 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.637692e-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 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 14 15 13 16 7 7 8 8 11 12 16 19 20 13 14 16 13 15 14 15 17 18 1.8144 1.2676 1.2884 1.2847 1.2866 1.2891 1.4933 1.49 1.3743 1.0189 1.0205 1.4211 1.4177 1.532 1.4206 1.4037 1.4021 1.4045 1.0943 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 5 5 6 16 16 19 13 13 14 7 7 13 8 8 14 1 1 10 10 10 12 11 11 12 2 2 9 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 11 11 6 12 12 19 20 20 14 16 16 13 15 15 14 15 15 10 11 11 12 17 17 12 18 18 9 10 10 125.3373 116.5085 118.1029 124.9389 117.681 117.3801 123.5913 116.9261 119.4393 118.1097 128.767 113.1024 122.8418 115.5597 121.5978 119.4459 118.6252 121.9276 121.3389 118.5034 120.0084 120.6204 118.2619 121.0954 117.7224 121.0902 121.1866 121.9279 118.8485 119.1438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 5 5 6 6 19 19 20 20 14 14 16 16 13 13 16 16 13 13 14 14 7 7 15 15 7 7 13 13 8 8 15 15 8 8 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 16 16 16 16 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 13 15 13 15 14 15 14 15 2 10 2 10 1 11 1 11 12 17 12 17 2 9 2 9 1 10 1 10 12 18 12 18 10 17 10 17 11 18 11 -138.453 41.8387 44.0103 -135.698 -0.2834 -179.8784 179.7565 0.1615 -178.958 4.3314 -1.3697 -178.0804 175.2713 -0.2219 -2.9362 -178.4293 -0.1716 -178.4727 178.309 0.0079 157.1404 -26.0468 -21.1407 155.6722 5.7487 -178.6314 -174.5603 1.0597 178.2672 -2.0505 -1.4451 178.2373 -179.832 -1.5796 -0.2508 178.0016 -179.3709 0.947 1.0446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 241.5449999999999 AuxInfo=1/0/N:14,15,12,10,11,13,16,1,9,8,7,2,5,6,3,4/E:(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.1,15.1,16.1/rA:20ClO1O1O1O1O1NNNC3C3C3C3C3C3C3HHHH/rB:;;;;;s3s4;s5s6;;;s7;s8;s1s10s11;s10s12;s11s12;s2s9s10;s14;s15;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.901480 0.000000 4.231044 6.853494 0.000000 2.738319 6.230269 2.165909 0.000000 6.607759 5.273911 6.208840 6.987502 0.000000 6.622578 6.499698 4.845256 6.142481 2.168196 0.000000 3.086676 5.961112 1.216077 1.212831 6.024597 5.034127 0.000000 5.975030 5.386830 5.051116 5.989265 1.215944 1.215979 4.963485 0.000000 3.104526 2.273936 6.628338 5.434714 6.012229 6.966215 5.515938 5.935639 0.000000 2.676638 2.393902 4.711557 4.235485 4.124685 4.724321 3.815876 3.775394 2.449501 0.000000 2.709389 4.692400 2.299114 2.317840 4.721267 4.128089 1.489203 3.774864 4.443547 2.434862 0.000000 4.488891 4.360025 4.108496 4.698162 2.307344 2.307622 3.761456 1.486248 4.715361 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AuxInfo=1/0/N:14,15,12,10,11,13,16,1,9,8,7,2,5,6,3,4/E:(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.1,15.1,16.1/rA:20ClO1O1O1O1O1NNNC3C3C3C3C3C3C3HHHH/rB:;;;;;s3s4;s5s6;;;s7;s8;s1s10s11;s10s12;s11s12;s2s9s10;s14;s15;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.547898 0.000000 4.189106 7.082253 0.000000 2.964049 6.702835 2.285848 0.000000 6.805317 4.755398 6.353594 7.026949 0.000000 6.781947 6.251555 4.952141 6.079025 2.284064 0.000000 3.118100 6.232415 1.288372 1.284720 6.075720 5.024247 0.000000 6.101864 5.007943 5.135058 5.942154 1.286641 1.289087 4.939226 0.000000 3.082789 2.310362 6.683121 5.628989 6.297782 7.270364 5.590442 6.173890 0.000000 2.827312 2.414096 4.764994 4.365350 4.195838 4.825624 3.850454 3.807708 2.507280 0.000000 2.787492 4.849115 2.367945 2.384904 4.781549 4.159772 1.493276 3.766341 4.533503 2.461105 0.000000 4.612416 4.130538 4.181457 4.687897 2.378402 2.376677 3.742502 1.490021 4.913564 2.449613 2.403640 0.000000 1.814384 3.732244 3.587745 2.998938 5.018120 5.019384 2.559074 4.291810 3.135908 1.421123 1.420595 2.801797 0.000000 4.126120 2.742592 4.981339 5.042676 2.778221 3.644341 4.291162 2.498046 3.687472 1.417654 2.799622 1.402128 2.434705 0.000000 4.110897 5.031532 2.812021 3.500598 3.639842 2.757152 2.451352 2.489592 5.287582 2.867129 1.403734 1.404529 2.465405 2.453897 0.000000 3.343726 1.267563 6.182561 5.556886 5.006608 6.101717 5.219222 4.951034 1.374258 1.532047 3.928326 3.782859 2.663330 2.461975 4.388868 0.000000 4.986826 2.342804 6.045987 6.118508 2.466684 4.000455 5.385249 2.723918 3.889198 2.162481 3.893718 2.179058 3.421074 1.094291 3.446184 2.575731 0.000000 4.963627 6.086542 2.565878 3.748047 3.986461 2.436115 2.644944 2.710249 6.369615 3.960158 2.179516 2.181249 3.458721 3.445489 1.093168 5.480489 4.351273 0.000000 2.395113 3.241443 6.259664 4.941996 6.769432 7.459490 5.098163 6.470081 1.018896 2.729519 4.255352 5.104098 2.882280 4.057421 5.217306 2.115685 4.481100 6.255277 0.000000 3.971424 2.512329 7.685228 6.610331 6.937379 8.106865 6.601589 6.955297 1.020497 3.423625 5.545300 5.779420 4.146139 4.476625 6.256252 2.049426 4.482539 7.344594 1.761156 0.000000 0.5145614 0.4248973 0.2386259 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= 169 169 169 169 169 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 5886 NPrTT= 30728 LenC2= 5192 LenP2D= 17453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.72D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 169 169 169 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1267.81314511411 -1267.15247879940 0.660666314711 -1266.93563122686 0.216847572535 -1265.93258796995 1.003043256915 -1265.93249091061 0.000097059342 -1263.53294916716 2.399541743444 -1266.23944055245 -2.706491385286 -1250.76444447396 15.474996078490 -1265.98655395035 -15.222109476390 -1267.94004751997 -1.953493569628 -1267.53402262060 0.406024899372 -1268.08358112136 -0.549558500753 -1268.30528078105 -0.221699659694 -1268.30980658159 -0.004525800543 -1268.33490779624 -0.025101214643 -1268.33944959735 -0.004541801119 -1268.33975322940 -0.000303632050 -1268.33979530673 -0.000042077328 -1268.33980118352 -0.000005876786 -1268.33980271954 -0.000001536025 -1268.33980306543 -0.000000345891 -1268.33980326128 -0.000000195851 -1268.33980335538 -0.000000094099 -1268.33980339105 -0.000000035669 -1268.33980339393 -0.000000002875 -1268.33980339452 -0.000000000593 -1268.33980339459 -0.000000000066 -1268.33980339459 0.000000000000 -1268.33980339 28 1.265216507673e+03 -5.391913003638e+03 1.655663989850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199834. IVT= 113630 IEndB= 113630 NGot= 402653184 MDV= 281225879 LenX= 281225879 LenY= 281194462 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26071346e+00 5.86318906e-01 1.25041100e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 0.054954053 -0.006700848 -0.002788476 -0.003713714 0.044601596 -0.055520360 -0.064948999 -0.065915319 -0.039138142 0.085351945 -0.026023701 0.045449294 -0.025437823 0.095930064 -0.000758511 -0.062639450 -0.077266807 -0.002933858 -0.023659715 0.070025606 -0.004983282 0.072483486 -0.016312567 0.003263066 -0.003622004 -0.000014823 -0.002269910 -0.001913133 0.004481501 0.000282548 -0.010998560 0.011174622 -0.001850699 0.013970057 -0.000416234 0.000080492 -0.029717602 0.000801358 0.003977762 -0.009797782 0.008561366 -0.000985432 -0.009390065 -0.011603522 0.000110876 0.010654235 -0.028881588 0.052377076 0.001865934 -0.005679147 0.000128158 0.005363610 0.005436587 0.000073710 -0.002505283 -0.009868926 0.008896759 0.003700808 0.007670783 -0.003411071 0.095930064 0.032884659 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1268.37831536154 -1268.37836503345 -0.000049671912 -1268.37836342036 0.000001613086 -1268.37836513591 -0.000001715550 -1268.37836536034 -0.000000224423 -1268.37836560444 -0.000000244100 -1268.37836561239 -0.000000007953 -1268.37836561360 -0.000000001206 -1268.37836561386 -0.000000000265 -1268.37836561387 -0.000000000009 -1268.37836561388 -0.000000000011 -1268.37836561 11 1.263756911660e+03 -5.338257726268e+03 1.629820041728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199834. IVT= 113630 IEndB= 113630 NGot= 402653184 MDV= 281225879 LenX= 281225879 LenY= 281194462 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= 15576 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 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 -100.769630 -18.839920 -18.838108 -18.830947 -18.830484 -18.772185 -14.249598 -14.242086 -14.058613 -10.052479 -10.049164 -10.031506 -10.019187 -9.999258 -9.992000 -9.982039 -9.248611 -7.074768 -7.060889 -7.059543 -1.149533 -1.141568 -0.994861 -0.988149 -0.987058 -0.891379 -0.866300 -0.840585 -0.797078 -0.773384 -0.696775 -0.676397 -0.648682 -0.576493 -0.569345 -0.539038 -0.528072 -0.526615 -0.506515 -0.500672 -0.492449 -0.491410 -0.471904 -0.468575 -0.457011 -0.428099 -0.412705 -0.409246 -0.391264 -0.381887 -0.356297 -0.335994 -0.311310 -0.301299 -0.296428 -0.292083 -0.290599 -0.284271 -0.270817 -0.267956 -0.264262 -0.245966 -0.173132 -0.167372 -0.126565 -0.095194 -0.080693 -0.037571 0.014692 0.032396 0.046925 0.049367 0.080356 0.100671 0.108285 0.113386 0.115691 0.137832 0.159814 0.171741 0.182516 0.191693 0.205925 0.207922 0.229059 0.245538 0.247332 0.254308 0.269133 0.280366 0.283260 0.289352 0.316570 0.323039 0.326726 0.333231 0.346794 0.351193 0.360160 0.375393 0.386438 0.411615 0.429773 0.439526 0.464155 0.471623 0.478547 0.483986 0.497836 0.502799 0.511750 0.515965 0.530553 0.539268 0.557361 0.582785 0.590195 0.610876 0.619668 0.638275 0.645013 0.650164 0.673153 0.683148 0.689177 0.712699 0.727272 0.747169 0.766764 0.770392 0.781766 0.802747 0.804809 0.838892 0.847895 0.890318 0.915985 0.925187 0.954041 0.966662 0.990255 1.000944 1.027102 1.065902 1.087828 1.153779 1.234175 1.277520 1.282338 1.348898 1.371094 1.524285 1.527567 1.640611 1.678473 1.731245 5.832911 5.853170 5.900545 8.796857 22.170623 22.464153 22.492269 22.532359 22.615418 22.622060 22.716162 31.283342 31.316714 31.416562 41.416046 41.419867 41.496502 41.518451 41.530792 217.705688 137.016744 29.116544 29.116647 29.116506 29.116618 29.117465 22.046989 22.046692 22.045413 15.957722 15.955616 15.953776 15.953548 15.954092 15.952723 15.952565 21.398186 20.478779 20.497039 20.498507 2.503037 2.502343 2.822569 2.475743 2.811440 1.855363 2.082808 2.377382 1.986725 2.065085 2.074049 2.176976 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74386 1.22397 0.97529 1.00921 1.09806 0.92963 1.78193 1.80287 1.80211 0.22883 0.22666 0.22729 0.65971 0.93152 0.91557 0.54918 0.89997 0.94241 1.13254 0.85917 0.97498 0.86573 1.22402 1.09512 1.05253 0.41902 0.26832 0.36039 1.13280 0.85877 0.99624 0.93158 1.06883 1.18878 1.01721 0.33576 0.34188 0.29349 1.13281 0.85875 0.99757 0.92857 0.96885 1.33287 0.97119 0.27678 0.42066 0.26962 1.13278 0.85878 0.99516 0.92942 1.34006 0.90674 1.03312 0.42458 0.19302 0.36052 1.13278 0.85879 0.99406 0.93024 1.18013 1.06611 1.03494 0.34168 0.28090 0.36342 1.15965 0.83051 0.89189 0.65407 0.96567 0.99113 0.95454 0.21709 0.17989 0.15927 1.15966 0.83047 0.89493 0.64237 0.99754 0.94762 0.96590 0.17734 0.05607 0.30772 1.15913 0.83128 0.82702 0.73349 1.00483 1.01888 1.11875 0.23779 0.24976 0.43342 1.17437 0.81390 0.75524 0.45753 0.91662 0.89029 0.79047 -0.19524 -0.27691 0.21976 1.17434 0.81392 0.76412 0.32832 0.92870 0.79193 0.86091 -0.33456 -0.12274 0.19833 1.17437 0.81393 0.76735 0.35693 0.79344 0.94887 0.84135 -0.07661 -0.30511 0.22601 1.17445 0.81379 0.73422 0.81381 0.77939 0.93821 0.81789 0.00645 0.22606 0.24702 1.17439 0.81388 0.75894 0.62553 0.90868 0.98900 0.70911 0.19346 0.17817 0.17383 1.17436 0.81395 0.75813 0.60479 0.93006 0.95711 0.73306 0.16456 0.17623 0.18122 1.17453 0.81406 0.79000 0.23138 0.84185 0.87600 0.77027 0.09475 0.10154 0.13161 0.49482 0.16169 0.49631 0.17018 0.48480 0.18161 0.48464 0.16260 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O O O O N N N C C C C C C C H H H H 0.051920 -0.251809 -0.165339 -0.157680 -0.174171 -0.183067 -0.003711 0.020392 -0.614346 0.453980 0.596730 0.459475 -0.551296 -0.524993 -0.493460 0.174019 0.343493 0.333510 0.333594 0.352761 0.00000 1.78364220e+00 4.11908351e-01 7.67176752e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5336 1.0470 1.9500 5.0450 -99.2254 -119.0030 -96.7240 12.2013 1.6046 5.9034 5.7587 -14.0189 8.2602 12.2013 1.6046 5.9034 88.1345 1.8783 -33.4714 -3.3418 18.9165 12.9140 -14.0737 3.6861 6.5759 19.4484 -2723.9074 -2628.1278 -198.4252 196.5367 -132.2984 116.4128 71.0170 -163.5253 15.5474 -756.4184 -443.8866 -423.0246 62.7496 -42.4315 17.6334 0 -1268.3783656 4.707E-9 2.979E-5 4.2814813,-10.4227014,6.1412201,9.0713869,1.192959,4.3890269 C01 [X(C7H4Cl1N3O5)] 1.7836422 0.4119084 0.7671768 @ 0.000019460 -0.000007639 -0.000009004 -0.000004663 0.000006952 0.000008670 -0.000017624 -0.000035868 0.000002575 -0.000028087 -0.000002434 -0.000020529 -0.000006274 -0.000007552 -0.000005948 -0.000018152 0.000004451 -0.000007830 0.000043992 0.000028336 0.000006840 0.000028336 0.000004291 0.000038763 -0.000036784 0.000015201 -0.000006390 0.000036087 0.000032699 0.000007224 0.000081020 -0.000023155 -0.000000536 -0.000061177 -0.000040057 -0.000010042 -0.000099977 -0.000009751 0.000022690 0.000062760 0.000029349 0.000008584 -0.000014493 0.000081255 -0.000000774 -0.000009872 -0.000059061 -0.000030574 -0.000005630 -0.000006166 -0.000007173 0.000002931 -0.000005960 0.000004842 0.000016479 0.000001085 -0.000006239 0.000011668 -0.000005977 0.000004851 241.5449999999999 AuxInfo=1/0/N:14,15,12,10,11,13,16,1,9,8,7,2,5,6,3,4/E:(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.1,15.1,16.1/rA:20ClO1O1O1O1O1NNNC3C3C3C3C3C3C3HHHH/rB:;;;;;s3s4;s5s6;;;s7;s8;s1s10s11;s10s12;s11s12;s2s9s10;s14;s15;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000235627 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H4ClN3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.5449999999999 0 1 AuxInfo=1/0/N:14,15,12,10,11,13,16,1,9,8,7,2,5,6,3,4/E:(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.1,15.1,16.1/rA:20ClO1O1O1O1O1NNNC3C3C3C3C3C3C3HHHH/rB:;;;;;s3s4;s5s6;;;s7;s8;s1s10s11;s10s12;s11s12;s2s9s10;s14;s15;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1473.inp" -scrdir="/scratch/" chk=000235627-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000235627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000122 0.000039 0.018313 0.004882 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.244613e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1176.3023694378 176 412 176 62 62 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.5449999999999 AuxInfo=1/0/N:14,15,12,10,11,13,16,1,9,8,7,2,5,6,3,4/E:(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.1,15.1,16.1/rA:20ClO1O1O1O1O1NNNC3C3C3C3C3C3C3HHHH/rB:;;;;;s3s4;s5s6;;;s7;s8;s1s10s11;s10s12;s11s12;s2s9s10;s14;s15;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.547898 0.000000 4.189107 7.082253 0.000000 2.964049 6.702835 2.285849 0.000000 6.805317 4.755399 6.353593 7.026949 0.000000 6.781947 6.251556 4.952141 6.079026 2.284065 0.000000 3.118100 6.232416 1.288372 1.284720 6.075721 5.024248 0.000000 6.101863 5.007943 5.135058 5.942154 1.286640 1.289088 4.939227 0.000000 3.082789 2.310362 6.683121 5.628989 6.297783 7.270365 5.590443 6.173890 0.000000 2.827312 2.414097 4.764994 4.365350 4.195838 4.825625 3.850454 3.807707 2.507280 0.000000 2.787492 4.849115 2.367944 2.384905 4.781548 4.159771 1.493276 3.766340 4.533503 2.461105 0.000000 4.612416 4.130539 4.181456 4.687897 2.378402 2.376678 3.742502 1.490020 4.913564 2.449613 2.403639 0.000000 1.814384 3.732244 3.587745 2.998938 5.018121 5.019384 2.559074 4.291810 3.135908 1.421123 1.420595 2.801797 0.000000 4.126121 2.742592 4.981339 5.042677 2.778221 3.644341 4.291163 2.498045 3.687472 1.417654 2.799622 1.402128 2.434706 0.000000 4.110896 5.031532 2.812020 3.500598 3.639842 2.757153 2.451352 2.489592 5.287582 2.867129 1.403733 1.404528 2.465405 2.453897 0.000000 3.343727 1.267562 6.182561 5.556887 5.006608 6.101718 5.219222 4.951033 1.374259 1.532048 3.928326 3.782859 2.663330 2.461975 4.388867 0.000000 4.986826 2.342805 6.045987 6.118508 2.466685 4.000455 5.385249 2.723917 3.889198 2.162481 3.893718 2.179058 3.421074 1.094290 3.446184 2.575731 0.000000 4.963627 6.086542 2.565877 3.748047 3.986461 2.436115 2.644945 2.710249 6.369616 3.960159 2.179517 2.181249 3.458722 3.445489 1.093169 5.480490 4.351273 0.000000 2.395113 3.241443 6.259665 4.941996 6.769433 7.459491 5.098163 6.470081 1.018896 2.729519 4.255353 5.104098 2.882280 4.057422 5.217306 2.115686 4.481100 6.255278 0.000000 3.971424 2.512329 7.685228 6.610331 6.937380 8.106865 6.601590 6.955296 1.020497 3.423625 5.545301 5.779420 4.146139 4.476625 6.256252 2.049427 4.482539 7.344595 1.761156 0.000000 C7H4ClN3O5 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 0 241.5449999999999 AuxInfo=1/0/N:14,15,12,10,11,13,16,1,9,8,7,2,5,6,3,4/E:(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.1,15.1,16.1/rA:20ClO1O1O1O1O1NNNC3C3C3C3C3C3C3HHHH/rB:;;;;;s3s4;s5s6;;;s7;s8;s1s10s11;s10s12;s11s12;s2s9s10;s14;s15;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.5145614 0.4248973 0.2386259 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= 5886 NPrTT= 30728 LenC2= 5192 LenP2D= 17453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.72D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 168 168 168 169 169 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1267.79066050732 -1266.02819759663 1.762462910681 -1265.16429554013 0.863902056502 -1265.77597961885 -0.611684078714 -1266.28591531387 -0.509935695022 -1268.24175578382 -1.955840469954 -1268.29287211175 -0.051116327923 -1268.29785614235 -0.004984030606 -1268.37110645063 -0.073250308278 -1268.37734022772 -0.006233777087 -1268.37805212878 -0.000711901062 -1268.37820885087 -0.000156722087 -1268.37821581979 -0.000006968927 -1268.37822880301 -0.000012983212 -1268.37824232663 -0.000013523627 -1268.37824354647 -0.000001219841 -1268.37837878555 -0.000135239074 -1268.37837877612 0.000000009423 -1268.37837871886 0.000000057265 -1268.37837882875 -0.000000109888 -1268.37837897874 -0.000000149991 -1268.37837899768 -0.000000018940 -1268.37837899864 -0.000000000965 -1268.37837899869 -0.000000000042 -1268.37837899870 -0.000000000012 -1268.37837899872 -0.000000000020 -1268.37837900 26 1.263756834277e+03 -5.338257490421e+03 1.629819907708e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200118. IVT= 113914 IEndB= 113914 NGot= 402653184 MDV= 281225595 LenX= 281225595 LenY= 281194178 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= 15576 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124092497. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.12D-14 1.59D-09 XBig12= 5.44D+02 1.06D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.12D-14 1.59D-09 XBig12= 9.15D+02 7.33D+00. 60 vectors produced by pass 2 Test12= 1.12D-14 1.59D-09 XBig12= 1.98D+00 1.73D-01. 60 vectors produced by pass 3 Test12= 1.12D-14 1.59D-09 XBig12= 3.98D-03 6.37D-03. 59 vectors produced by pass 4 Test12= 1.12D-14 1.59D-09 XBig12= 2.04D-06 1.49D-04. 24 vectors produced by pass 5 Test12= 1.12D-14 1.59D-09 XBig12= 2.91D-10 1.49D-06. 3 vectors produced by pass 6 Test12= 1.12D-14 1.59D-09 XBig12= 6.35D-14 3.46D-08. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 326 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.087 -0.229 161.722 7.902 1.780 57.559 405.083 -8.151 394.897 54.720 10.346 122.581 (Enter /mnt/data/applications/G09/g09/l716.exe) PT910S 2017-12-17T05:46:18.000+01:00 -100.76964 -18.83992 -18.83811 -18.83095 -18.83049 -18.77218 -14.24960 -14.24209 -14.05860 -10.05247 -10.04917 -10.03151 -10.01919 -9.99925 -9.99200 -9.98205 -9.24862 -7.07477 -7.06089 -7.05955 -1.14953 -1.14157 -0.99486 -0.98815 -0.98706 -0.89138 -0.86630 -0.84059 -0.79708 -0.77339 -0.69678 -0.67640 -0.64868 -0.57649 -0.56935 -0.53904 -0.52807 -0.52661 -0.50652 -0.50067 -0.49245 -0.49141 -0.47190 -0.46857 -0.45701 -0.42810 -0.41271 -0.40925 -0.39126 -0.38189 -0.35630 -0.33600 -0.31131 -0.30130 -0.29643 -0.29208 -0.29060 -0.28427 -0.27082 -0.26796 -0.26426 -0.24597 -0.17313 -0.16737 -0.12657 -0.09519 -0.08070 -0.03757 0.01469 0.03240 0.04693 0.04937 0.08036 0.10067 0.10828 0.11339 0.11570 0.13783 0.15984 0.17172 0.18253 0.19168 0.20591 0.20796 0.22910 0.24557 0.24733 0.25432 0.26919 0.28038 0.28328 0.28936 0.31659 0.32305 0.32672 0.33323 0.34680 0.35123 0.36017 0.37541 0.38645 0.41162 0.42977 0.43952 0.46419 0.47165 0.47854 0.48398 0.49783 0.50280 0.51173 0.51597 0.53053 0.53928 0.55735 0.58276 0.59020 0.61086 0.61965 0.63828 0.64501 0.65015 0.67315 0.68312 0.68918 0.71270 0.72730 0.74718 0.76674 0.77042 0.78177 0.80277 0.80481 0.83890 0.84791 0.89029 0.91599 0.92517 0.95404 0.96665 0.99025 1.00098 1.02709 1.06583 1.08790 1.15368 1.23420 1.27756 1.28235 1.34893 1.37111 1.52430 1.52757 1.64060 1.67848 1.73123 5.83290 5.85319 5.90054 8.79684 22.17062 22.46416 22.49227 22.53236 22.61542 22.62206 22.71616 31.28334 31.31671 31.41657 41.41604 41.41986 41.49650 41.51845 41.53079 217.70568 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 Cl O O O O O N N N C C C C C C C H H H H 0.051900 -0.251826 -0.165330 -0.157702 -0.174164 -0.183056 -0.003706 0.020366 -0.614437 0.454046 0.596812 0.459321 -0.551282 -0.524762 -0.493545 0.174107 0.343412 0.333493 0.333597 0.352757 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 Cl O O O O O N N N C C C C C C C 0.051900 -0.251826 -0.165330 -0.157702 -0.174164 -0.183056 -0.003706 0.020366 0.071917 0.454046 0.596812 0.459321 -0.551282 -0.181350 -0.160052 0.174107 0.00000 1.78211620e+00 6.95422347e-01 5.28900314e-01 1.79087000e+02 -2.29213794e-01 1.61722461e+02 7.90155666e+00 1.78030181e+00 5.75585882e+01 -6.3240 -1.6231 -0.0021 -0.0020 -0.0017 4.2467 33.1511 45.5546 51.3411 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.0987 45.5540 51.3403 56.7701 108.6440 142.2550 169.5099 173.4024 236.9148 275.6402 290.9367 308.5016 314.7420 348.4255 403.8214 445.4184 496.1826 514.3478 545.9151 552.3036 591.0926 623.3726 636.3037 677.6953 690.3113 713.7661 727.5213 735.7997 778.4948 844.8175 879.4277 951.0919 985.3574 1021.3909 1072.9232 1104.5734 1159.9029 1186.4642 1206.9695 1220.1772 1339.7628 1372.8809 1381.9671 1384.3743 1409.8250 1426.8736 1568.9815 1587.2973 1602.5537 1640.8874 3172.5424 3187.8322 3509.1696 3660.1004 6.3699 15.5569 15.4308 14.4826 10.2277 13.1326 10.2399 5.4600 16.6460 9.0644 15.3909 6.8045 13.1781 6.1844 6.9597 4.4532 3.9069 7.7131 1.3870 5.2338 3.1416 2.4281 2.8448 4.5894 10.4478 5.2776 10.9874 6.1380 5.9747 8.4722 10.9090 1.5069 1.4969 7.5092 1.8274 1.5116 9.0349 1.5284 10.5840 11.4364 3.7052 8.0671 8.4689 7.6965 6.4327 5.0543 4.2256 3.3048 4.9422 2.1567 1.0920 1.0933 1.0456 1.1045 0.0041 0.0190 0.0240 0.0275 0.0711 0.1566 0.1734 0.0967 0.5505 0.4058 0.7676 0.3816 0.7692 0.4424 0.6687 0.5205 0.5667 1.2022 0.2435 0.9406 0.6467 0.5559 0.6786 1.2419 2.9333 1.5841 3.4264 1.9579 2.1334 3.5626 4.9709 0.8031 0.8563 4.6156 1.2394 1.0866 7.1617 1.2677 9.0843 10.0319 3.9185 8.9585 9.5295 8.6906 7.5331 6.0630 6.1288 4.9059 7.4782 3.4214 6.4755 6.5462 7.5864 8.7179 11.5722 0.0976 0.0980 1.0917 6.0019 0.5206 4.5887 3.4462 2.3651 3.8571 0.1969 9.7929 0.7078 1.3303 3.8897 5.8128 10.3468 3.2782 58.7975 22.0427 25.3663 122.3498 61.4234 54.1128 16.9011 8.6861 10.4267 5.8579 12.0462 7.2127 36.3380 17.4045 23.2622 51.2632 3.2017 20.6540 0.1681 6.7118 276.5290 184.3464 61.0821 19.8401 158.8655 122.4010 53.2150 39.4341 43.6550 74.2317 8.2422 288.2412 25.9714 21.2007 42.8889 73.9124 17 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 0.01 -0.06 0.02 -0.17 0.08 0.38 0.06 0.01 -0.03 -0.06 -0.01 0.11 0.01 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 -0.04 0.12 0.01 -0.38 0.01 0.01 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