Gaussian 09 GINC-KIMIK2028 CBGUSER 000291981 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 198.11459999999994 0 1 AuxInfo=1/0/N:10,11,14,15,9,7,12,8,13,5,6,4,3,1,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:28OOO1NN2N2C3C3C3CCC3C3CCHHHHHHHHHHHHH/rB:;;;;;s5;s3s4s7;s7;s4;s4;s1s6s9;s2s5s6;s1;s2;s9;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19673.inp" -scrdir="/scratch/" chk=000291981.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 000291981 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 9 9 10 10 10 11 11 11 14 14 14 15 15 15 12 14 13 15 8 8 10 11 7 13 12 13 8 9 12 16 17 18 19 20 21 22 23 24 25 26 27 28 1.3513 1.4617 1.3513 1.4626 1.2202 1.3884 1.4815 1.4792 1.3633 1.3774 1.3679 1.379 1.5233 1.3944 1.4156 1.0872 1.102 1.1096 1.1019 1.1013 1.1038 1.1069 1.0941 1.0962 1.0945 1.0969 1.094 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 8 8 10 7 12 5 5 8 3 3 4 7 7 12 4 4 4 17 17 18 4 4 4 20 20 21 1 1 6 2 2 5 1 1 1 23 23 24 2 2 2 26 26 27 1 2 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 10 11 11 13 13 8 9 9 4 7 7 12 16 16 17 18 19 18 19 19 20 21 22 21 22 22 6 9 9 5 6 6 23 24 25 24 25 25 26 27 28 27 28 28 117.7543 116.941 118.6311 122.2221 116.4914 115.3521 115.1391 116.2033 123.6353 120.1129 122.191 120.4835 117.0978 116.3581 122.5922 121.0192 111.7261 110.1051 109.8605 107.7779 109.318 107.9561 110.7165 110.2759 111.6276 107.6031 108.3409 108.1451 120.3624 116.5693 123.0673 113.1032 120.4582 126.4347 109.8302 101.2366 109.802 112.2529 111.1305 112.148 100.864 110.0141 109.9776 112.2295 112.0768 111.2152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 15 15 13 13 13 10 10 11 11 8 8 8 11 11 11 8 8 8 10 10 10 13 13 7 7 13 13 12 12 5 5 9 9 5 5 8 8 7 7 16 16 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 12 12 14 14 14 13 13 15 15 15 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 7 7 13 13 12 12 13 13 8 8 8 8 9 9 9 9 12 12 12 12 6 9 23 24 25 5 6 26 27 28 3 7 3 7 17 18 19 17 18 19 20 21 22 20 21 22 8 9 2 6 1 9 2 5 3 4 3 4 12 16 12 16 1 6 1 6 1.2002 -179.148 -61.7178 179.461 60.7718 178.9907 -1.687 -179.3442 61.9778 -60.8559 10.373 -175.0898 171.2478 -14.215 105.5969 -14.1299 -132.8988 -56.3624 -176.0893 65.1419 175.116 56.1426 -64.0968 -23.626 -142.5995 97.1611 176.0848 -1.3794 -179.5932 1.1329 179.7574 0.129 -179.7582 -0.533 -110.6797 74.6846 66.8797 -107.756 1.0506 179.0591 -176.3191 1.6894 179.9802 -0.3783 1.9381 -178.4204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6155 LenP2D= 20458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.92D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00145 0.00484 0.00672 0.00864 0.00882 0.01781 0.01934 0.02035 0.02047 0.02170 0.02327 0.02483 0.02856 0.03183 0.04429 0.05357 0.07144 0.07340 0.07364 0.07640 0.09909 0.10038 0.10629 0.10638 0.14407 0.14997 0.15662 0.15822 0.15891 0.15998 0.16003 0.16014 0.16017 0.16062 0.16395 0.16532 0.17196 0.20666 0.23475 0.23546 0.24248 0.24879 0.25021 0.25312 0.25933 0.26297 0.28172 0.30184 0.30240 0.32029 0.33194 0.33279 0.33423 0.33541 0.33581 0.34033 0.34110 0.34288 0.34302 0.34321 0.34354 0.34531 0.35160 0.35312 0.36694 0.40339 0.40919 0.44243 0.45254 0.47419 0.48107 0.51432 0.53754 0.56014 0.60802 0.66738 0.77536 RFO step: Lambda=-7.70597937D-06. 1 2 3 0.00255520 0.00001097 0.00000000 0.00000695 0.00000382 0.00000382 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 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 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 2.60322 2.79594 2.60925 2.79193 2.41768 2.61691 2.79044 2.79085 2.59561 2.56590 2.57007 2.57604 2.88219 2.66666 2.67606 2.05792 2.09131 2.07765 2.09161 2.09451 2.07208 2.09245 2.08438 2.07699 2.08424 2.07746 2.08498 2.08474 2.04869 2.04264 2.05328 2.23173 1.99628 2.02649 2.01910 2.12320 2.12820 2.03046 2.12036 2.03741 2.12535 2.03404 2.10915 2.13975 1.91944 1.90296 1.91982 1.91317 1.89463 1.91380 1.91831 1.92408 1.90642 1.92890 1.88690 1.89860 2.08546 2.05497 2.14275 1.99461 2.07292 2.21565 1.92971 1.81829 1.92958 1.93953 1.90640 1.93938 1.81764 1.93204 1.93242 1.93831 1.93806 1.90457 0.00702 -3.13135 -1.06451 3.13365 1.04888 3.13426 -0.00814 -3.13349 1.06532 -1.04922 0.03264 -3.12141 -3.03874 0.09041 2.06504 -0.03312 -2.13229 -1.13740 3.04762 0.94846 1.89414 -0.23630 -2.32155 -1.17916 2.97358 0.88833 3.08603 0.00166 -3.13045 0.01202 3.14127 -0.00371 3.13149 -0.01102 -2.75867 0.39481 0.32874 -2.80097 -0.01430 3.10391 -3.10154 0.01667 -3.12945 0.01547 0.03597 -3.10230 -0.00026 -0.00007 -0.00088 -0.00010 0.00067 0.00054 0.00029 0.00008 0.00024 -0.00082 0.00031 0.00028 0.00006 0.00013 0.00011 0.00001 0.00006 -0.00003 -0.00006 0.00015 0.00048 -0.00051 0.00006 0.00003 0.00008 0.00002 0.00005 0.00006 -0.00003 -0.00015 -0.00009 -0.00028 0.00036 0.00009 -0.00009 0.00039 0.00002 -0.00041 0.00021 0.00007 -0.00027 -0.00011 0.00005 0.00006 0.00013 -0.00013 0.00008 0.00001 -0.00006 -0.00003 0.00017 0.00020 -0.00014 -0.00007 0.00001 -0.00018 0.00014 -0.00010 -0.00004 -0.00001 -0.00014 0.00014 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00005 0.00002 0.00002 0.00002 0.00003 0.00006 -0.00005 0.00000 -0.00001 -0.00002 -0.00028 -0.00020 -0.00015 -0.00007 0.00010 0.00009 0.00016 -0.00003 -0.00005 0.00002 0.00000 -0.00016 0.00003 0.00014 -0.00001 0.00017 -0.00007 0.00004 -0.00014 -0.00001 0.00000 0.00003 0.00011 -0.00002 0.00004 -0.00005 -0.00006 -0.00014 -0.00003 -0.00005 0.00005 0.00003 0.00003 0.00000 0.00005 0.00002 0.00000 -0.00009 -0.00011 -0.00012 0.00095 0.00012 0.00058 0.00044 0.00036 -0.00051 0.00034 -0.00015 0.00054 0.00018 0.00009 0.00004 0.00006 0.00007 -0.00015 -0.00035 0.00106 -0.00028 0.00014 0.00007 0.00019 0.00003 0.00014 0.00016 -0.00008 0.00029 -0.00095 -0.00049 0.00146 0.00031 0.00002 0.00037 -0.00039 -0.00007 -0.00058 0.00017 0.00044 0.00013 -0.00008 -0.00002 0.00049 0.00021 -0.00017 -0.00062 -0.00015 0.00025 0.00047 -0.00038 -0.00062 0.00093 0.00072 -0.00115 0.00010 0.00003 -0.00013 -0.00021 0.00017 0.00003 0.00006 -0.00010 -0.00005 0.00005 0.00005 -0.00001 -0.00021 -0.00009 -0.00003 0.00013 0.00008 0.00011 -0.00053 -0.00043 -0.00041 -0.00044 -0.00034 0.00111 0.00041 0.00061 0.00063 0.00057 -0.00419 -0.00127 -0.00435 -0.00143 -0.00831 -0.00798 -0.00830 -0.00823 -0.00789 -0.00822 0.01343 0.01220 0.01422 0.01334 0.01211 0.01413 0.00045 0.00225 -0.00151 -0.00074 0.00080 0.00070 0.00009 -0.00071 0.00117 -0.00161 -0.00054 -0.00332 -0.00224 -0.00096 -0.00055 0.00073 0.00059 0.00069 -0.00072 -0.00061 -0.00017 -0.00013 -0.00090 -0.00021 0.00011 0.00085 0.00028 -0.00023 -0.00042 -0.00102 0.00045 0.00020 0.00032 0.00064 0.00009 0.00001 0.00003 -0.00016 0.00001 0.00068 0.00030 -0.00098 0.00010 0.00006 0.00012 0.00003 0.00009 0.00011 -0.00007 -0.00055 0.00058 -0.00082 -0.00043 0.00017 -0.00007 0.00058 0.00021 -0.00086 0.00091 0.00055 -0.00145 -0.00041 -0.00015 0.00053 0.00022 -0.00058 0.00022 0.00034 0.00001 -0.00019 0.00063 0.00134 -0.00074 -0.00095 -0.00052 0.00019 0.00008 -0.00004 -0.00004 0.00022 -0.00037 0.00014 -0.00002 0.00003 0.00001 -0.00005 -0.00006 0.00009 0.00016 0.00009 0.00000 -0.00008 -0.00003 -0.00012 0.00063 0.00091 0.00135 0.00140 0.00126 -0.00002 -0.00099 -0.00064 -0.00069 -0.00059 -0.00550 -0.00453 0.00681 0.00778 0.01054 0.01036 0.01082 -0.00015 -0.00033 0.00013 -0.01634 -0.01645 -0.01704 -0.00440 -0.00451 -0.00510 -0.00151 -0.00007 -0.00091 0.00015 -0.00001 -0.00030 0.00113 0.00004 0.00274 0.00181 0.00141 0.00048 -0.00017 -0.00135 0.00116 -0.00003 0.00007 0.00036 0.00129 0.00158 -0.00017 -0.00022 -0.00101 -0.00033 0.00105 0.00097 0.00086 0.00021 -0.00006 -0.00153 0.00080 0.00006 0.00086 0.00081 0.00018 0.00005 0.00009 -0.00009 -0.00013 0.00033 0.00136 -0.00126 0.00024 0.00013 0.00031 0.00006 0.00023 0.00026 -0.00016 -0.00026 -0.00039 -0.00133 0.00101 0.00048 -0.00005 0.00095 -0.00018 -0.00092 0.00033 0.00072 -0.00102 -0.00028 -0.00023 0.00051 0.00071 -0.00038 0.00005 -0.00029 -0.00015 0.00005 0.00110 0.00096 -0.00135 -0.00001 0.00020 -0.00096 0.00018 -0.00001 -0.00017 0.00001 -0.00019 0.00018 0.00004 -0.00007 -0.00003 0.00000 -0.00002 0.00008 -0.00005 0.00000 -0.00004 0.00005 0.00005 -0.00002 0.00010 0.00048 0.00094 0.00096 0.00092 0.00109 -0.00058 -0.00003 -0.00006 -0.00002 -0.00968 -0.00579 0.00246 0.00634 0.00223 0.00239 0.00252 -0.00838 -0.00823 -0.00809 -0.00290 -0.00425 -0.00282 0.00894 0.00760 0.00903 -0.00105 0.00218 -0.00242 -0.00059 0.00079 0.00039 0.00123 -0.00067 0.00391 0.00020 0.00087 -0.00284 -0.00241 -0.00231 0.00060 0.00070 0.00066 0.00105 0.00057 0.00097 2.60305 2.79572 2.60823 2.79160 2.41873 2.61787 2.79130 2.79106 2.59555 2.56437 2.57087 2.57610 2.88305 2.66747 2.67624 2.05798 2.09141 2.07755 2.09148 2.09484 2.07344 2.09120 2.08462 2.07712 2.08455 2.07752 2.08521 2.08501 2.04853 2.04238 2.05288 2.23040 1.99729 2.02697 2.01904 2.12415 2.12803 2.02954 2.12070 2.03813 2.12433 2.03375 2.10892 2.14027 1.92015 1.90259 1.91987 1.91289 1.89448 1.91385 1.91941 1.92504 1.90507 1.92889 1.88711 1.89764 2.08564 2.05496 2.14258 1.99463 2.07273 2.21582 1.92975 1.81822 1.92954 1.93953 1.90638 1.93946 1.81759 1.93204 1.93238 1.93836 1.93811 1.90455 0.00713 -3.13087 -1.06357 3.13461 1.04980 3.13535 -0.00872 -3.13352 1.06526 -1.04924 0.02296 -3.12719 -3.03628 0.09675 2.06727 -0.03074 -2.12977 -1.14578 3.03939 0.94037 1.89124 -0.24055 -2.32437 -1.17022 2.98118 0.89736 3.08498 0.00384 -3.13287 0.01143 -3.14112 -0.00331 3.13272 -0.01169 -2.75476 0.39501 0.32961 -2.80381 -0.01671 3.10160 -3.10094 0.01737 -3.12879 0.01652 0.03654 -3.10133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000876 0.000193 0.009362 0.002554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.731394e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 4 5 5 6 6 7 7 9 9 10 10 10 11 11 11 14 14 14 15 15 15 12 14 13 15 8 8 10 11 7 13 12 13 8 9 12 16 17 18 19 20 21 22 23 24 25 26 27 28 1.3776 1.4795 1.3808 1.4774 1.2794 1.3848 1.4766 1.4769 1.3735 1.3578 1.36 1.3632 1.5252 1.4111 1.4161 1.089 1.1067 1.0994 1.1068 1.1084 1.0965 1.1073 1.103 1.0991 1.1029 1.0993 1.1033 1.1032 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 12 13 8 8 10 7 12 5 5 8 3 3 4 7 7 12 4 4 4 17 17 18 4 4 4 20 20 21 1 1 6 2 2 5 1 1 1 23 23 24 2 2 2 26 26 27 1 2 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 10 11 11 13 13 8 9 9 4 7 7 12 16 16 17 18 19 18 19 19 20 21 22 21 22 22 6 9 9 5 6 6 23 24 25 24 25 25 26 27 28 27 28 28 117.3812 117.0344 117.644 127.8689 114.3787 116.1091 115.6857 121.6504 121.937 116.337 121.4879 116.7351 121.7735 116.5416 120.8452 122.5989 109.976 109.0317 109.9978 109.6168 108.5544 109.6526 109.9112 110.2415 109.23 110.5178 108.1116 108.7816 119.488 117.7411 122.7707 114.283 118.7698 126.9472 110.5643 104.1803 110.5566 111.1271 109.2284 111.1181 104.143 110.6978 110.7195 111.0571 111.0426 109.1237 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 12 15 15 13 13 13 10 10 11 11 8 8 8 11 11 11 8 8 8 10 10 10 13 13 7 7 13 13 12 12 5 5 9 9 5 5 8 8 7 7 16 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 12 12 14 14 14 13 13 15 15 15 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 7 7 13 13 12 12 13 13 8 8 8 8 9 9 9 9 12 12 12 6 9 23 24 25 5 6 26 27 28 3 7 3 7 17 18 19 17 18 19 20 21 22 20 21 22 8 9 2 6 1 9 2 5 3 4 3 4 12 16 12 16 1 6 1 0.4024 -179.4133 -60.9921 179.5448 60.0962 179.58 -0.4663 -179.5356 61.0385 -60.1158 1.87 -178.8434 -174.1068 5.1799 118.3182 -1.8979 -122.1712 -65.1681 174.6159 54.3426 108.5263 -13.5392 -133.0153 -67.561 170.3736 50.8974 176.8165 0.0953 -179.3618 0.689 -180.0183 -0.2123 179.4214 -0.6314 -158.0603 22.6208 18.8352 -160.4837 -0.8193 177.8412 -177.7051 0.9553 -179.3044 0.8864 2.0607 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 198.11459999999994 AuxInfo=1/0/N:10,11,14,15,9,7,12,8,13,5,6,4,3,1,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:28OOO1NN2N2C3C3C3CCC3C3CCHHHHHHHHHHHHH/rB:;;;;;s5;s3s4s7;s7;s4;s4;s1s6s9;s2s5s6;s1;s2;s9;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.723166 0.000000 5.349983 5.520780 0.000000 5.756129 5.292916 2.285078 0.000000 4.131716 2.276834 3.322836 3.135283 0.000000 2.359255 2.369988 5.011647 5.117653 2.460766 0.000000 3.606511 3.511693 2.386445 2.484913 1.363276 2.782979 0.000000 4.881986 4.727001 1.220200 1.388394 2.452115 4.304470 1.523290 0.000000 2.354024 4.075898 3.104933 3.470509 2.430762 2.447107 1.394362 2.529015 0.000000 7.112440 6.600077 2.769263 1.481470 4.470233 6.560702 3.852216 2.468513 4.802264 0.000000 5.878204 4.868246 3.630308 1.479155 3.099865 4.959284 2.890895 2.511086 3.853268 2.517457 0.000000 1.351349 3.573749 4.399763 4.690893 2.781285 1.367916 2.387670 3.801223 1.415622 6.096413 4.778182 0.000000 3.575215 1.351267 4.500572 4.413330 1.377443 1.379031 2.316026 3.702217 2.726858 5.804898 4.182270 2.318549 0.000000 1.461654 4.960015 6.686997 7.043051 5.014920 2.725926 4.796342 6.186247 3.695206 8.446691 7.004652 2.408778 4.103808 0.000000 4.938243 1.462614 6.815656 6.663429 3.624070 2.715673 4.714487 6.056049 4.964551 8.014506 6.175698 4.082375 2.399177 4.733313 0.000000 2.595361 5.162773 3.094452 3.657332 3.418624 3.424610 2.181564 2.773647 1.087152 4.811562 4.259386 2.184503 3.813710 4.053226 6.023868 0.000000 7.863226 6.685981 3.432352 2.148928 4.735572 7.022143 4.411928 3.119348 5.539125 1.102022 2.792413 6.746110 6.089372 9.132507 8.134206 5.699313 0.000000 7.232758 7.028763 2.324033 2.134503 4.824922 6.849012 4.067007 2.549441 4.918768 1.109607 3.457558 6.280005 6.163455 8.613179 8.436662 4.793496 1.786728 0.000000 7.516851 7.367633 3.603443 2.125590 5.255842 7.175058 4.543054 3.261045 5.310779 1.101907 2.828687 6.611504 6.526803 8.872021 8.742628 5.181224 1.797797 1.788660 0.000000 6.807901 5.837299 4.417558 2.133872 4.186472 5.987964 3.964587 3.414533 4.842855 2.591377 1.101348 5.780357 5.231919 7.933501 7.114190 5.128656 2.731051 3.671444 2.535691 0.000000 5.094016 4.622805 3.991189 2.130221 3.004718 4.350919 2.700408 2.804772 3.332784 3.372579 1.103794 4.101614 3.816686 6.171950 5.784634 3.750625 3.830660 4.209688 3.543408 1.779497 0.000000 6.145744 4.204061 3.981305 2.149461 2.743520 4.805303 3.031603 2.878525 4.189619 3.106327 1.106945 4.923657 3.790448 7.141134 5.549850 4.812504 3.043308 3.998488 3.631422 1.790404 1.790171 0.000000 2.101991 4.713445 7.109642 7.135025 5.039745 2.701801 4.997419 6.440972 4.043559 8.586129 6.867176 2.717524 4.016777 1.094061 4.352442 4.530606 9.214243 8.887330 8.969823 7.741346 5.964938 6.945448 0.000000 1.990599 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5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13230 0.85936 0.94822 0.87855 1.01645 1.15327 1.28103 0.16597 0.34097 0.45940 1.13233 0.85932 0.95346 0.86854 1.05801 1.11205 1.27399 0.19893 0.28983 0.44829 1.13244 0.85925 0.97033 0.84616 1.27894 1.03702 1.09433 0.40704 0.36842 0.24118 1.15924 0.83109 0.82772 0.66945 0.94176 1.15879 0.96404 0.07466 0.41059 0.07848 1.15975 0.83026 0.88420 0.77718 0.96813 1.07323 0.88995 0.00730 0.16853 0.28417 1.15964 0.83044 0.87445 0.73617 1.12803 0.90647 0.92626 0.28444 -0.06381 0.34306 1.17442 0.81390 0.77391 0.37204 0.92659 0.88700 0.75315 -0.02262 -0.03290 0.23385 1.17444 0.81393 0.79120 0.23020 0.90378 0.76842 0.85424 0.11101 0.16574 0.03767 1.17424 0.81407 0.74524 0.52787 0.88991 0.95004 0.82474 0.07010 0.18609 0.23652 1.17425 0.81441 0.73218 0.69923 0.76142 0.95119 0.97529 0.07770 0.20705 0.23553 1.17425 0.81441 0.73400 0.70208 0.94388 0.94206 0.80312 0.18131 0.21796 0.10529 1.17444 0.81406 0.78960 0.22961 0.91273 0.82080 0.79327 0.06229 -0.00600 0.18802 1.17440 0.81428 0.78798 0.26694 0.88869 0.82327 0.80487 0.20528 0.08795 0.18562 1.17435 0.81426 0.75545 0.67118 0.67002 0.99006 0.98135 0.05675 0.19821 0.19500 1.17435 0.81427 0.75583 0.66621 0.68165 0.98035 0.97968 0.05563 0.19991 0.19497 0.50792 0.21183 0.51242 0.25456 0.50110 0.22127 0.51292 0.25997 0.51291 0.26041 0.51195 0.24973 0.50753 0.22564 0.51390 0.24873 0.51467 0.24924 0.51351 0.24657 0.51450 0.24846 0.51420 0.25124 0.51377 0.24899 -3.1791 0.4911 -3.8830 5.0424 -64.3728 -88.6112 -90.8132 -0.9510 -9.0787 -0.4635 16.8929 -7.3455 -9.5475 -0.9510 -9.0787 -0.4635 -23.8114 -22.0196 7.7523 -27.0267 -13.8606 -23.0881 -10.7839 -13.7722 5.9050 -4.5027 -2987.9645 -1124.8281 -416.5696 -36.6138 -40.1510 44.3869 -83.9121 -7.5451 -102.3497 -643.5160 -646.4817 -265.1231 -28.7605 20.9165 -0.8383 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 0 198.11459999999994 AuxInfo=1/0/N:10,11,14,15,9,7,12,8,13,5,6,4,3,1,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:28OOO1NN2N2C3C3C3CCC3C3CCHHHHHHHHHHHHH/rB:;;;;;s5;s3s4s7;s7;s4;s4;s1s6s9;s2s5s6;s1;s2;s9;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.724517 0.000000 4.994014 5.881059 0.000000 6.122633 5.168936 2.324927 0.000000 4.149849 2.300470 3.621039 3.010510 0.000000 2.364694 2.361472 4.979047 5.209649 2.434559 0.000000 3.658294 3.551225 2.391372 2.543261 1.373538 2.785423 0.000000 4.886727 4.831810 1.279382 1.384807 2.532062 4.308690 1.525188 0.000000 2.391472 4.097621 2.757722 3.753507 2.434856 2.437205 1.411136 2.495434 0.000000 7.313430 6.617370 2.747044 1.476639 4.467803 6.622705 3.877898 2.448609 4.926631 0.000000 6.652096 4.649407 3.720122 1.476853 2.928622 5.282296 3.099243 2.570924 4.449013 2.482309 0.000000 1.377562 3.575397 4.158467 4.930816 2.772409 1.360022 2.404698 3.786202 1.416111 6.217448 5.352198 0.000000 3.578360 1.380755 4.683472 4.356458 1.357818 1.363183 2.317712 3.743545 2.717647 5.815557 4.186038 2.305443 0.000000 1.479550 4.922218 6.419066 7.368388 5.017148 2.730585 4.845606 6.203666 3.738062 8.639348 7.721211 2.441616 4.093604 0.000000 4.904215 1.477425 7.110614 6.602476 3.651959 2.711095 4.755478 6.151772 4.975868 8.061064 6.104730 4.071002 2.437970 4.646817 0.000000 2.661481 5.185841 2.433048 4.026001 3.417570 3.427551 2.180153 2.681222 1.089006 4.948584 4.981726 2.202951 3.806221 4.133953 6.038692 0.000000 8.035220 6.897910 3.498068 2.126439 4.892015 7.165792 4.504039 3.167539 5.650111 1.106676 2.790868 6.882493 6.243287 9.316177 8.363273 5.751000 0.000000 7.141670 7.124002 2.229863 2.109039 4.870573 6.792554 4.010209 2.485033 4.808571 1.099443 3.413269 6.185761 6.167377 8.541312 8.518993 4.601286 1.802910 0.000000 7.895857 7.157064 3.520105 2.126832 5.076330 7.214782 4.532714 3.191202 5.550475 1.106833 2.708341 6.820597 6.400693 9.214525 8.595051 5.552965 1.797040 1.803435 0.000000 7.107383 5.258243 4.265170 2.127089 3.662621 5.837400 3.754087 3.212284 4.976776 2.809878 1.108368 5.869680 4.816445 8.171873 6.650619 5.438586 3.277343 3.754908 2.582308 0.000000 6.020077 3.569636 3.989092 2.122245 2.074954 4.396181 2.660196 2.718576 4.010054 3.416949 1.096496 4.674201 3.213004 6.955661 5.018331 4.745028 3.722727 4.221495 3.747823 1.811827 0.000000 7.548849 5.122062 4.384010 2.117631 3.630104 6.053253 3.944639 3.330517 5.338694 2.671313 1.107279 6.219041 4.857015 8.585087 6.584398 5.875978 2.522509 3.702797 2.933748 1.793763 1.791696 0.000000 2.133581 4.666811 6.834590 7.501718 5.034936 2.711686 5.040474 6.458402 4.088209 8.836122 7.670909 2.755057 4.004252 1.103007 4.254948 4.613052 9.538844 8.848292 9.315294 8.017836 6.845206 8.563816 0.000000 2.047881 6.020658 6.987608 8.163329 6.002937 3.799464 5.678739 6.934323 4.439284 9.359234 8.623628 3.303677 5.157800 1.099095 5.714266 4.603928 10.079311 9.161411 9.923601 9.042916 7.917758 9.515378 1.816194 0.000000 2.133426 4.654062 6.699231 7.574167 5.029014 2.704836 5.034349 6.434420 4.078152 8.871568 7.883837 2.748653 3.995378 1.102931 4.235120 4.590215 9.438674 8.807048 9.536474 8.451600 7.059700 8.647737 1.798438 1.816034 0.000000 6.003225 2.045744 7.912139 7.156959 4.346017 3.782059 5.575490 6.876823 5.957075 8.586954 6.478945 5.138231 3.302307 5.711478 1.099347 7.035225 8.791163 9.142436 9.089692 7.006708 5.388639 6.820902 5.276967 6.763487 5.254971 0.000000 4.644500 2.133630 7.349331 6.924400 4.013203 2.690301 4.972281 6.419944 5.011211 8.400791 6.436894 3.980003 2.751986 4.244110 1.103325 6.031868 8.824506 8.832934 8.844035 6.836588 5.364230 7.048895 3.624329 5.270267 4.026560 1.815902 0.000000 4.632160 2.133804 7.208971 6.994691 4.005233 2.684345 4.957325 6.384835 4.990364 8.428002 6.686461 3.965917 2.745784 4.236848 1.103198 5.998461 8.707891 8.778693 9.066767 7.337233 5.635844 7.149919 4.042953 5.260359 3.599655 1.815640 1.797747 0.000000 0.9375843 0.3624835 0.2672535 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= 171 171 171 171 171 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6131 LenP2D= 20320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.77D-03 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= 171 171 171 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -739.448656566581 -739.085504312834 0.363152253748 -739.532237972452 -0.446733659618 -739.675999067759 -0.143761095306 -739.702908937094 -0.026909869335 -739.727168185229 -0.024259248135 -739.728785152784 -0.001616967556 -739.728928897001 -0.000143744217 -739.728987542771 -0.000058645770 -739.728992260385 -0.000004717615 -739.729009480158 -0.000017219773 -739.729005586818 0.000003893340 -739.729010267250 -0.000004680431 -739.729010264170 0.000000003080 -739.729010358321 -0.000000094151 -739.729010364846 -0.000000006525 -739.729010364997 -0.000000000151 -739.729010365058 -0.000000000061 -739.729010365039 0.000000000018 -739.729010365 19 7.368192296891e+02 -3.737474469035e+03 1.256658204038e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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. -1.25074432e+00 1.93225864e-01 -1.52770341e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000824319 0.010442660 0.001048291 -0.000722390 -0.006457198 -0.000759233 0.019824962 0.015730009 0.068367674 0.006143154 -0.011730896 -0.005785444 -0.013947200 -0.004159652 -0.001917847 0.006695933 -0.005666926 0.000766827 0.010623556 -0.006059230 -0.004469978 -0.017487464 -0.005273634 -0.058095885 -0.004705215 0.004857146 0.003062740 -0.000701178 0.006721778 0.006103445 -0.004636876 -0.000436170 -0.000770706 0.011369199 -0.015062414 -0.001165932 0.020563448 0.021709110 0.004320842 0.000544061 0.008873837 0.001295900 0.003467814 -0.010344935 -0.000756366 0.000624472 0.001725797 0.000305801 -0.000228437 -0.003536847 -0.001675430 -0.005016488 -0.001506982 -0.004363376 0.000882598 0.000223783 -0.002635363 0.002457697 0.002297176 0.001737372 -0.000653494 -0.000491746 -0.000370060 0.000245923 0.000804585 0.000135007 -0.004311300 -0.002479162 -0.003897631 -0.007618683 0.000097367 -0.000840350 -0.004730133 -0.003095969 0.002060877 -0.007947549 -0.001203838 -0.000983171 -0.004794003 0.002420323 -0.003419116 -0.005118089 0.001602028 0.002701112 0.068367674 0.011875028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -739.740929761405 -739.741592923470 -0.000663162065 -739.741589234171 0.000003689298 -739.741595325717 -0.000006091545 -739.741571279426 0.000024046290 -739.741569360213 0.000001919214 -739.741571675549 -0.000002315337 -739.741571684416 -0.000000008866 -739.741571718816 -0.000000034400 -739.741571721979 -0.000000003164 -739.741571722084 -0.000000000105 -739.741571722102 -0.000000000018 -739.741571722104 -0.000000000002 -739.741571722 13 7.364310461581e+02 -3.723086118014e+03 1.249766888704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814775 -18.808726 -18.726085 -14.036584 -14.019484 -14.010643 -10.031762 -10.017532 -10.000419 -9.971105 -9.957050 -9.954045 -9.918980 -9.918484 -9.915050 -1.006145 -0.995182 -0.942122 -0.904543 -0.849128 -0.830974 -0.734032 -0.677424 -0.654344 -0.650265 -0.640160 -0.591741 -0.584749 -0.515931 -0.503968 -0.479191 -0.460152 -0.440678 -0.438033 -0.420821 -0.420270 -0.418829 -0.407253 -0.392073 -0.387052 -0.382981 -0.355183 -0.352498 -0.343196 -0.339769 -0.329740 -0.326339 -0.316854 -0.298001 -0.283060 -0.273349 -0.254679 -0.222580 -0.217865 -0.201736 -0.197344 -0.090243 -0.053966 0.004443 0.035180 0.040365 0.078460 0.081597 0.086059 0.097852 0.101037 0.106409 0.128407 0.144715 0.153079 0.154821 0.161244 0.165509 0.172549 0.175225 0.176187 0.180451 0.190603 0.196068 0.201661 0.208471 0.212266 0.214952 0.221314 0.232693 0.235066 0.247522 0.263738 0.269653 0.278191 0.285659 0.287490 0.300074 0.302353 0.305778 0.310383 0.321467 0.324180 0.334311 0.342942 0.371279 0.382050 0.391103 0.402678 0.418554 0.429555 0.436624 0.441923 0.456822 0.468909 0.491460 0.501024 0.512796 0.557930 0.578062 0.582132 0.602278 0.635757 0.665493 0.675970 0.693149 0.736324 0.738868 0.749171 0.749976 0.772807 0.792970 0.806651 0.835073 0.839516 0.843850 0.854869 0.882006 0.902319 0.918390 0.934057 0.974321 0.978153 0.994270 1.011091 1.038847 1.041236 1.057303 1.067561 1.078644 1.084940 1.092786 1.115969 1.124406 1.167234 1.195692 1.206057 1.222870 1.311442 1.364387 1.411771 1.425458 1.437122 1.691805 1.722651 1.762597 22.304238 22.429608 22.480085 22.502520 22.512137 22.541546 22.578071 22.601641 22.710430 31.498717 31.512477 31.538489 41.518210 41.531990 41.566319 29.116025 29.116066 29.117824 22.047118 22.044761 22.044826 15.957095 15.956284 15.957322 15.955327 15.958395 15.958382 15.952571 15.957054 15.957006 2.387246 2.542957 2.375694 2.077188 2.117770 2.153063 1.820665 1.674817 1.676982 1.534092 1.659545 1.758657 1.859259 1.690101 1.635663 1.593406 1.771573 1.268435 1.397965 1.389450 1.108782 1.249380 1.458425 1.430114 1.269511 1.317603 1.283217 1.041787 1.582887 1.451910 1.543348 1.666049 2.166037 2.256085 1.658547 1.905973 2.117320 1.986614 1.910577 2.002435 2.328336 1.920933 1.922901 2.237328 2.043447 2.100335 1.874054 1.429667 1.640977 1.384115 1.130690 1.393253 1.658194 2.100561 1.564420 1.536806 1.147652 1.056712 1.183496 1.062356 1.535905 1.473349 1.364306 1.612997 1.417986 1.406386 1.723380 1.322714 1.731787 1.479610 1.433352 1.972709 2.032737 1.719024 1.658610 1.797034 1.425736 2.124808 1.848612 1.422577 1.400659 1.536612 1.700673 1.857213 1.909783 1.553995 2.414575 2.501729 1.573737 2.750265 2.019760 2.554714 1.996559 1.764663 2.058787 2.311644 2.927469 2.289263 2.625844 3.092758 2.601775 2.240118 2.269106 2.519362 2.148866 2.184519 2.563676 2.570814 2.493845 2.535719 2.462855 2.723490 2.636631 3.015400 2.544658 2.764584 2.551856 2.945451 2.837833 2.898810 2.877356 2.823848 2.648412 2.827965 2.737749 2.574831 2.555500 2.505932 2.582025 2.667135 2.610242 2.645810 2.643608 2.704046 2.748344 2.632932 2.887193 2.724498 2.965971 3.052122 4.017458 3.893670 3.986052 5.180808 5.359468 5.394367 57.407382 57.401249 57.408828 57.390703 57.391221 57.390169 57.392892 57.394848 57.389409 80.072432 80.072933 80.070041 105.844613 105.842137 105.844790 7.364310461581D+02 PT6440.300S 2018-04-10T13:49:44.000+02:00 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 O O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.235528 -0.194748 -0.235110 -0.115829 -0.042713 -0.125147 0.120647 0.149371 -0.418832 -0.628239 -0.618354 0.221189 -0.039289 -0.506639 -0.502841 0.280246 0.233019 0.277634 0.227111 0.226679 0.238328 0.266827 0.237376 0.236095 0.239915 0.237037 0.234559 0.237237 0.00000 -14.01064 -10.03176 -10.01753 -10.00042 -9.97111 -9.95705 -9.95404 -9.91898 -9.91848 -9.91505 -1.00614 -0.99518 -0.94212 -0.90454 -0.84913 -0.83097 -0.73403 -0.67742 -0.65434 -0.65026 -0.64016 -0.59174 -0.58475 -0.51593 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13235 0.85932 0.95011 0.89070 0.99176 1.16501 1.27073 0.16425 0.36603 0.45557 1.13237 0.85932 0.95309 0.87959 1.04499 1.11299 1.26734 0.20965 0.31094 0.44893 1.13252 0.85921 0.96989 0.87104 1.29149 1.03613 1.04806 0.44258 0.30874 0.34075 1.15921 0.83111 0.82319 0.68883 0.95000 1.05334 1.06343 0.08425 0.22493 0.25670 1.15968 0.83034 0.87914 0.75547 0.98513 1.05416 0.91119 0.02095 0.17870 0.29752 1.15961 0.83045 0.87541 0.72173 1.13806 0.91864 0.91718 0.27562 -0.03460 0.29966 1.17447 0.81393 0.77411 0.39326 0.91574 0.86413 0.76653 -0.01317 0.00697 0.20611 1.17451 0.81404 0.78780 0.24408 0.88924 0.80948 0.79476 0.08944 0.07542 0.10963 1.17428 0.81407 0.74899 0.54337 0.89038 0.94595 0.81114 0.03271 0.19178 0.21502 1.17425 0.81435 0.73308 0.70020 0.76294 0.96790 0.95904 0.07841 0.22160 0.20420 1.17424 0.81437 0.73280 0.71982 1.00431 0.84275 0.84716 0.23062 0.13533 0.13784 1.17445 0.81406 0.78791 0.25122 0.90757 0.81973 0.79215 0.04710 0.01982 0.17820 1.17439 0.81429 0.78628 0.26305 0.89260 0.81921 0.81099 0.21031 0.08231 0.17627 1.17437 0.81430 0.75272 0.67590 0.66815 0.98138 0.97795 0.06224 0.19948 0.19939 1.17437 0.81430 0.75293 0.66982 0.67659 0.97450 0.97663 0.05821 0.20147 0.20067 0.50111 0.19609 0.51024 0.26025 0.50295 0.21176 0.51059 0.26793 0.51065 0.27216 0.50055 0.17632 0.51090 0.26885 0.51043 0.25336 0.51293 0.24887 0.51033 0.25252 0.51319 0.25027 0.51068 0.25621 0.51057 0.25521 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 O O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.245838 -0.219196 -0.300402 -0.134978 -0.072284 -0.101766 0.097908 0.211589 -0.367677 -0.615967 -0.639218 0.207775 -0.029701 -0.505857 -0.499480 0.302801 0.229508 0.285294 0.221483 0.217187 0.323123 0.220251 0.236214 0.238199 0.237142 0.236548 0.233114 0.234229 0.00000 -1.22247931e+00 -5.88249271e-01 -8.22682256e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1072 -1.4952 -2.0910 4.0327 -62.4809 -92.4534 -88.7203 -6.2639 -6.0473 -2.2601 18.7373 -11.2352 -7.5022 -6.2639 -6.0473 -2.2601 -29.6207 -62.6745 45.8381 -28.9993 -34.3436 -5.0328 -3.5707 -22.3342 11.3900 -11.5419 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0.000089785 0.000052221 -0.000048723 -0.000170179 -0.000412651 -0.000315298 -0.000019660 -0.000398986 0.000365466 0.000006272 -0.000016253 -0.000012179 -0.000057404 -0.000007649 0.000038506 -0.000007322 -0.000009831 -0.000046626 0.000066463 -0.000020311 -0.000012955 -0.000013328 -0.000039175 0.000020462 -0.000031120 -0.000014373 -0.000001396 0.000063159 198.11459999999994 AuxInfo=1/0/N:10,11,14,15,9,7,12,8,13,5,6,4,3,1,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:28OOO1NN2N2C3C3C3CCC3C3CCHHHHHHHHHHHHH/rB:;;;;;s5;s3s4s7;s7;s4;s4;s1s6s9;s2s5s6;s1;s2;s9;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000291981 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H13N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11459999999994 0 1 AuxInfo=1/0/N:10,11,14,15,9,7,12,8,13,5,6,4,3,1,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:28OOO1NN2N2C3C3C3CCC3C3CCHHHHHHHHHHHHH/rB:;;;;;s5;s3s4s7;s7;s4;s4;s1s6s9;s2s5s6;s1;s2;s9;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21356.inp" -scrdir="/scratch/" chk=000291981-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 000291981 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001028 0.000297 0.107291 0.032659 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.353006e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 997.1465923562 176 412 176 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.11459999999994 AuxInfo=1/0/N:10,11,14,15,9,7,12,8,13,5,6,4,3,1,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:28OOO1NN2N2C3C3C3CCC3C3CCHHHHHHHHHHHHH/rB:;;;;;s5;s3s4s7;s7;s4;s4;s1s6s9;s2s5s6;s1;s2;s9;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.724517 0.000000 4.994014 5.881060 0.000000 6.122633 5.168936 2.324926 0.000000 4.149849 2.300470 3.621039 3.010511 0.000000 2.364694 2.361471 4.979047 5.209649 2.434559 0.000000 3.658293 3.551225 2.391372 2.543262 1.373538 2.785422 0.000000 4.886727 4.831811 1.279382 1.384806 2.532062 4.308690 1.525188 0.000000 2.391471 4.097622 2.757722 3.753507 2.434857 2.437205 1.411136 2.495435 0.000000 7.313429 6.617370 2.747044 1.476639 4.467804 6.622705 3.877898 2.448608 4.926631 0.000000 6.652095 4.649407 3.720122 1.476854 2.928622 5.282295 3.099243 2.570924 4.449013 2.482310 0.000000 1.377562 3.575398 4.158468 4.930816 2.772409 1.360022 2.404698 3.786202 1.416111 6.217448 5.352198 0.000000 3.578360 1.380754 4.683473 4.356458 1.357818 1.363183 2.317712 3.743546 2.717648 5.815557 4.186037 2.305443 0.000000 1.479550 4.922218 6.419066 7.368387 5.017147 2.730586 4.845606 6.203666 3.738062 8.639348 7.721210 2.441616 4.093604 0.000000 4.904216 1.477425 7.110614 6.602477 3.651960 2.711095 4.755478 6.151772 4.975868 8.061064 6.104730 4.071002 2.437969 4.646817 0.000000 2.661480 5.185841 2.433049 4.026001 3.417570 3.427551 2.180154 2.681223 1.089006 4.948584 4.981727 2.202951 3.806221 4.133953 6.038692 0.000000 8.035219 6.897910 3.498068 2.126439 4.892015 7.165792 4.504039 3.167538 5.650111 1.106676 2.790868 6.882493 6.243288 9.316177 8.363274 5.751000 0.000000 7.141669 7.124002 2.229863 2.109038 4.870573 6.792554 4.010209 2.485032 4.808570 1.099442 3.413269 6.185761 6.167377 8.541311 8.518993 4.601286 1.802910 0.000000 7.895857 7.157064 3.520105 2.126832 5.076329 7.214781 4.532714 3.191202 5.550475 1.106832 2.708341 6.820596 6.400693 9.214525 8.595051 5.552965 1.797039 1.803434 0.000000 7.107383 5.258243 4.265169 2.127089 3.662621 5.837399 3.754086 3.212284 4.976776 2.809878 1.108368 5.869679 4.816445 8.171872 6.650619 5.438586 3.277343 3.754908 2.582308 0.000000 6.020076 3.569636 3.989093 2.122246 2.074954 4.396180 2.660196 2.718576 4.010054 3.416950 1.096496 4.674202 3.213004 6.955661 5.018331 4.745029 3.722728 4.221496 3.747823 1.811827 0.000000 7.548849 5.122061 4.384010 2.117631 3.630104 6.053252 3.944638 3.330517 5.338694 2.671313 1.107278 6.219040 4.857015 8.585087 6.584398 5.875978 2.522509 3.702798 2.933748 1.793762 1.791696 0.000000 2.133581 4.666812 6.834590 7.501718 5.034936 2.711687 5.040474 6.458403 4.088209 8.836122 7.670909 2.755057 4.004252 1.103007 4.254948 4.613052 9.538844 8.848291 9.315293 8.017836 6.845206 8.563815 0.000000 2.047881 6.020658 6.987608 8.163329 6.002936 3.799464 5.678739 6.934323 4.439283 9.359234 8.623627 3.303677 5.157800 1.099095 5.714266 4.603927 10.079310 9.161410 9.923600 9.042916 7.917758 9.515377 1.816194 0.000000 2.133426 4.654062 6.699231 7.574166 5.029014 2.704837 5.034348 6.434420 4.078151 8.871568 7.883837 2.748652 3.995378 1.102931 4.235120 4.590215 9.438674 8.807048 9.536473 8.451599 7.059700 8.647736 1.798437 1.816033 0.000000 6.003225 2.045744 7.912140 7.156959 4.346017 3.782059 5.575490 6.876824 5.957076 8.586955 6.478945 5.138231 3.302307 5.711478 1.099347 7.035225 8.791164 9.142437 9.089692 7.006708 5.388639 6.820902 5.276968 6.763488 5.254972 0.000000 4.644500 2.133630 7.349331 6.924401 4.013204 2.690302 4.972281 6.419945 5.011212 8.400791 6.436894 3.980004 2.751986 4.244110 1.103325 6.031869 8.824507 8.832934 8.844035 6.836588 5.364230 7.048895 3.624330 5.270268 4.026560 1.815902 0.000000 4.632159 2.133804 7.208971 6.994691 4.005232 2.684345 4.957325 6.384835 4.990364 8.428002 6.686460 3.965917 2.745783 4.236848 1.103199 5.998460 8.707891 8.778693 9.066766 7.337232 5.635843 7.149918 4.042953 5.260358 3.599656 1.815641 1.797747 0.000000 C9H13N3O3 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 0 198.11459999999994 AuxInfo=1/0/N:10,11,14,15,9,7,12,8,13,5,6,4,3,1,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:28OOO1NN2N2C3C3C3CCC3C3CCHHHHHHHHHHHHH/rB:;;;;;s5;s3s4s7;s7;s4;s4;s1s6s9;s2s5s6;s1;s2;s9;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9375842 0.3624835 0.2672535 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= 6786 NPrTT= 34807 LenC2= 6131 LenP2D= 20320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.77D-03 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= 171 171 171 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -739.456173852836 -739.434645626292 0.021528226544 -739.437936468245 -0.003290841953 -739.262861906942 0.175074561302 -739.732048586566 -0.469186679623 -739.731400409177 0.000648177388 -739.740549047145 -0.009148637967 -739.741433345159 -0.000884298014 -739.741521601465 -0.000088256306 -739.741565387330 -0.000043785865 -739.741570490484 -0.000005103154 -739.741560330034 0.000010160450 -739.741559575077 0.000000754956 -739.741560586514 -0.000001011437 -739.741560652141 -0.000000065627 -739.741560701519 -0.000000049378 -739.741560707327 -0.000000005808 -739.741560707691 -0.000000000364 -739.741560707724 -0.000000000033 -739.741560707696 0.000000000028 -739.741560708 20 7.364311584304e+02 -3.723086506208e+03 1.249767194714e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094573. 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.72D-15 1.15D-09 XBig12= 3.32D+02 7.70D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.72D-15 1.15D-09 XBig12= 1.76D+02 2.55D+00. 84 vectors produced by pass 2 Test12= 7.72D-15 1.15D-09 XBig12= 8.31D-01 7.47D-02. 84 vectors produced by pass 3 Test12= 7.72D-15 1.15D-09 XBig12= 4.59D-04 1.71D-03. 58 vectors produced by pass 4 Test12= 7.72D-15 1.15D-09 XBig12= 6.31D-08 2.91D-05. 9 vectors produced by pass 5 Test12= 7.72D-15 1.15D-09 XBig12= 8.16D-12 2.38D-07. 1 vectors produced by pass 6 Test12= 7.72D-15 1.15D-09 XBig12= 1.19D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 404 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.730 8.138 148.398 0.399 1.678 74.210 295.851 29.679 322.756 -1.846 7.497 118.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1295.400S 2018-04-10T13:55:15.000+02:00 -18.81477 -18.80872 -18.72608 -14.03658 -14.01948 -14.01063 -10.03176 -10.01753 -10.00041 -9.97110 -9.95705 -9.95404 -9.91898 -9.91849 -9.91505 -1.00614 -0.99518 -0.94212 -0.90454 -0.84913 -0.83097 -0.73403 -0.67742 -0.65434 -0.65026 -0.64016 -0.59174 -0.58475 -0.51593 -0.50397 -0.47919 -0.46015 -0.44068 -0.43803 -0.42082 -0.42027 -0.41883 -0.40725 -0.39207 -0.38705 -0.38298 -0.35518 -0.35250 -0.34319 -0.33977 -0.32974 -0.32634 -0.31685 -0.29800 -0.28306 -0.27334 -0.25468 -0.22257 -0.21786 -0.20173 -0.19734 -0.09024 -0.05397 0.00444 0.03518 0.04037 0.07846 0.08160 0.08606 0.09786 0.10104 0.10641 0.12841 0.14472 0.15308 0.15483 0.16125 0.16549 0.17257 0.17523 0.17619 0.18045 0.19064 0.19607 0.20166 0.20848 0.21226 0.21494 0.22135 0.23270 0.23506 0.24754 0.26373 0.26967 0.27822 0.28567 0.28751 0.30010 0.30236 0.30581 0.31042 0.32151 0.32419 0.33428 0.34296 0.37128 0.38207 0.39112 0.40275 0.41857 0.42957 0.43662 0.44203 0.45686 0.46883 0.49152 0.50103 0.51280 0.55794 0.57807 0.58213 0.60230 0.63579 0.66548 0.67597 0.69311 0.73633 0.73888 0.74918 0.74996 0.77281 0.79294 0.80664 0.83507 0.83951 0.84385 0.85487 0.88200 0.90232 0.91841 0.93405 0.97430 0.97818 0.99429 1.01111 1.03885 1.04123 1.05731 1.06756 1.07865 1.08494 1.09280 1.11598 1.12439 1.16724 1.19570 1.20607 1.22287 1.31148 1.36438 1.41177 1.42545 1.43714 1.69180 1.72267 1.76261 22.30424 22.42962 22.48009 22.50252 22.51214 22.54155 22.57808 22.60164 22.71044 31.49872 31.51248 31.53850 41.51821 41.53199 41.56633 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 O O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.245846 -0.219218 -0.300487 -0.135086 -0.072308 -0.101760 0.097874 0.211805 -0.367645 -0.615934 -0.639202 0.207828 -0.029668 -0.505919 -0.499463 0.302799 0.229503 0.285253 0.221494 0.217182 0.323094 0.220252 0.236236 0.238207 0.237140 0.236533 0.233120 0.234216 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 O O O N N N C C C C C C C C C -0.245846 -0.219218 -0.300487 -0.135086 -0.072308 -0.101760 0.097874 0.211805 -0.064846 0.120316 0.121325 0.207828 -0.029668 0.205664 0.204406 0.00000 -1.14609451e+00 9.42030830e-01 5.61744647e-01 1.88729559e+02 8.13827771e+00 1.48397668e+02 3.98975609e-01 1.67764373e+00 7.42095627e+01 -5.7029 -3.7450 -0.0006 -0.0005 -0.0004 4.8590 20.1132 60.8061 91.6475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7838 60.7942 91.6456 93.6282 116.8387 131.6947 141.6024 146.1265 149.9911 156.2505 190.0476 220.3049 237.4521 268.7921 277.5831 282.6132 309.4631 399.3765 429.5676 464.9506 514.0140 560.7598 567.8418 622.9338 668.2300 673.5129 740.8235 773.0672 789.2252 898.5925 901.6660 923.5730 934.9157 1004.8047 1039.2934 1051.8984 1092.0228 1095.9362 1111.1114 1114.4249 1144.7283 1147.2373 1160.6804 1174.9683 1226.2964 1287.1141 1318.3512 1342.4939 1349.7607 1399.9341 1408.3329 1427.4060 1435.4344 1451.0589 1451.7297 1453.9127 1460.9638 1463.0980 1465.9555 1485.0296 1492.4183 1501.0335 1514.3035 1547.5301 1565.5791 2958.3272 2972.8172 2999.5114 3002.7350 3033.4997 3047.9624 3100.2377 3104.4630 3126.7857 3127.3502 3142.7404 3146.6900 3222.4541 4.3102 3.1162 2.9124 3.1883 1.2518 2.8863 1.1739 1.1969 1.1871 3.1692 3.7738 4.0765 5.4922 3.4379 3.9235 3.5604 4.1540 3.9000 3.5778 5.9548 8.0124 6.5109 7.2866 5.4072 6.4658 6.0052 11.0437 5.0400 7.3163 2.2241 3.2880 5.1233 7.5947 4.3705 3.4927 1.4587 1.7755 1.2615 1.2539 1.2532 1.3890 1.3897 1.6437 2.1048 5.2248 10.1030 5.1582 3.8549 3.2542 2.4947 1.3080 1.1888 1.3336 1.2413 1.1908 1.0550 1.0583 1.0490 1.0723 1.0913 1.3090 1.1146 4.9239 6.8909 4.9971 1.0372 1.0361 1.0296 1.0295 1.1002 1.1014 1.1044 1.1045 1.0988 1.0974 1.1043 1.1046 1.0939 0.0010 0.0068 0.0144 0.0165 0.0101 0.0295 0.0139 0.0151 0.0157 0.0456 0.0803 0.1166 0.1825 0.1463 0.1781 0.1675 0.2344 0.3665 0.3890 0.7585 1.2473 1.2063 1.3843 1.2363 1.7011 1.6050 3.5710 1.7746 2.6850 1.0581 1.5750 2.5748 3.9112 2.5998 2.2228 0.9510 1.2475 0.8927 0.9121 0.9170 1.0724 1.0777 1.3046 1.7120 4.6293 9.8613 5.2822 4.0935 3.4930 2.8806 1.5285 1.4272 1.6190 1.5399 1.4786 1.3139 1.3309 1.3231 1.3577 1.4179 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