Gaussian 09 GINC-KIMIK2106 CBGUSER 000151565 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.10119999999995 0 1 AuxInfo=1/0/N:5,12,13,7,6,10,11,9,8,4,1,2,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22OOO1NCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s4s6;s3s4s7;s1s6;s2s8;s10;s11s12;s5;s5;s7;s7;s4;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9759.inp" -scrdir="/scratch/" chk=000151565.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000151565 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 10 11 12 12 13 10 21 11 22 9 8 9 18 6 7 14 15 8 10 9 16 17 11 12 13 13 19 20 1.3632 0.9725 1.3625 0.9697 1.2309 1.4063 1.3819 1.0138 1.5016 1.5214 1.0956 1.0969 1.4006 1.3989 1.5162 1.0955 1.0972 1.3967 1.3955 1.3946 1.3947 1.0869 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 8 8 9 6 6 6 7 7 14 5 5 8 5 5 5 9 9 16 4 4 6 3 3 4 1 1 6 2 2 8 10 10 13 11 11 12 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 22 9 18 18 7 14 15 14 15 15 8 10 10 9 16 17 16 17 17 6 11 11 4 7 7 6 12 12 8 13 13 13 19 19 12 20 20 109.1708 109.875 123.7772 119.237 116.9527 110.8786 111.2155 108.2766 108.5806 109.97 107.8708 119.3367 121.1283 119.3532 112.9508 109.6722 110.261 108.9071 107.0866 107.8039 120.0543 119.4397 120.4912 122.9834 121.27 115.5492 121.1432 118.6843 120.1683 121.1097 119.1653 119.7239 120.1458 120.7624 119.0878 120.1068 120.3144 119.5783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 21 21 22 22 9 9 18 18 8 8 18 18 7 7 14 14 15 15 6 6 6 14 14 14 15 15 15 5 5 10 10 5 5 8 8 5 5 16 16 17 17 4 4 6 6 1 1 6 6 2 2 8 8 10 10 19 19 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 10 10 11 11 8 8 8 8 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 12 8 13 6 11 6 11 3 7 3 7 8 10 8 10 8 10 9 16 17 9 16 17 9 16 17 4 11 4 11 1 12 1 12 3 4 3 4 3 4 2 13 2 13 13 19 13 19 12 20 12 20 11 20 11 20 -179.7471 -0.4857 -18.2581 161.3556 -8.9936 172.3963 168.8489 -9.7611 175.9573 -9.0951 -1.9307 173.0169 31.9546 -152.9776 152.878 -32.0542 -88.7708 86.297 -48.0624 -169.7368 71.702 -170.5305 67.7951 -50.766 71.655 -50.0194 -168.5806 -3.7511 174.8441 -178.9074 -0.3122 3.547 -175.7035 178.614 -0.6365 -146.9418 38.0163 -24.837 160.1211 91.4843 -83.5576 -0.8001 179.5883 -179.4039 0.9845 -178.3563 0.9102 0.9124 -179.821 179.6718 -0.0387 -0.709 179.5804 -0.2352 179.4774 -179.514 0.1987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 132 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4395 LenP2D= 15648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.03D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00402 0.00751 0.01161 0.01302 0.01579 0.01845 0.01978 0.02072 0.02132 0.02161 0.02166 0.02187 0.02235 0.02536 0.02838 0.03792 0.04606 0.05556 0.06091 0.09228 0.09332 0.09737 0.12097 0.14044 0.15977 0.16025 0.16303 0.16876 0.20378 0.21342 0.22492 0.23329 0.24007 0.24905 0.25105 0.25636 0.26524 0.29569 0.30652 0.31766 0.34024 0.34135 0.34190 0.34268 0.35141 0.35282 0.40972 0.42728 0.43773 0.45298 0.45538 0.46139 0.46471 0.47402 0.49851 0.51457 0.52502 0.53079 0.55406 0.92734 RFO step: Lambda=-6.44772139D-06. 1 2 3 0.00226573 0.00000421 0.00000000 0.00000481 0.00000355 0.00000355 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.66779 1.86775 2.67372 1.86559 2.38766 2.67186 2.64138 1.93657 2.86694 2.92430 2.08322 2.09675 2.67291 2.67306 2.89249 2.08234 2.09517 2.68505 2.67135 2.65594 2.67492 2.07242 2.07183 1.93162 1.94463 2.17621 2.04922 2.05472 1.93692 1.92352 1.90314 1.93247 1.90857 1.85728 2.06413 2.15245 2.06592 1.97857 1.94838 1.91646 1.87580 1.86806 1.87173 2.09772 2.07735 2.10779 2.11845 2.16273 2.00101 2.02983 2.13675 2.11653 2.00905 2.17772 2.09642 2.08958 2.10514 2.08845 2.08985 2.10336 2.08997 3.13063 -0.02437 3.13119 -0.00887 -0.25944 2.90948 2.96791 -0.14635 3.13981 -0.04807 -0.08779 3.00752 0.57225 -2.60983 2.71938 -0.46270 -1.53117 1.56995 -0.84960 -2.97106 1.23867 -2.99157 1.17016 -0.90329 1.25058 -0.87087 -2.94432 -0.03542 3.07836 -3.13857 -0.02479 0.03700 -3.09135 3.13807 0.00973 -2.58338 0.60583 -0.42176 2.76745 1.58409 -1.50989 -0.00364 3.13649 -3.11774 0.02239 -3.11963 0.01641 0.00789 -3.13925 3.13568 -0.00933 -0.00430 3.13387 -0.01061 3.13438 3.13648 -0.00172 0.00039 0.00017 -0.00046 -0.00014 0.00095 -0.00026 0.00004 0.00016 0.00008 -0.00017 0.00005 0.00011 0.00000 0.00015 -0.00012 0.00009 0.00012 -0.00059 -0.00003 0.00039 -0.00028 -0.00006 0.00020 -0.00016 -0.00007 0.00019 0.00015 -0.00035 0.00006 -0.00005 -0.00002 0.00002 0.00004 -0.00005 0.00004 -0.00008 0.00004 -0.00004 0.00003 0.00003 0.00007 -0.00006 -0.00003 -0.00017 0.00027 -0.00009 -0.00038 0.00041 -0.00003 -0.00045 0.00033 0.00012 0.00001 -0.00004 0.00004 -0.00031 0.00014 0.00017 0.00021 -0.00029 0.00009 -0.00003 0.00000 -0.00003 0.00003 -0.00007 -0.00006 0.00006 0.00008 0.00000 0.00011 -0.00011 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00009 -0.00008 0.00007 -0.00001 -0.00001 0.00008 0.00000 0.00000 0.00011 0.00003 0.00002 0.00004 0.00003 0.00003 0.00002 0.00003 0.00000 0.00005 0.00001 0.00000 -0.00010 0.00006 -0.00004 0.00003 -0.00006 -0.00001 -0.00008 0.00000 -0.00006 -0.00004 -0.00005 -0.00001 -0.00002 -0.00001 -0.00003 0.00006 0.00005 -0.00003 -0.00001 -0.00002 0.00000 0.00034 0.00023 -0.00078 0.00013 0.00035 -0.00005 0.00009 0.00000 -0.00011 0.00032 0.00004 0.00014 -0.00019 0.00054 -0.00017 0.00006 0.00006 -0.00071 -0.00006 0.00086 -0.00001 0.00008 0.00031 0.00056 -0.00077 0.00035 0.00089 -0.00132 0.00020 -0.00049 -0.00002 0.00017 0.00032 -0.00019 -0.00025 -0.00011 0.00036 0.00008 0.00017 0.00010 -0.00021 -0.00007 -0.00009 -0.00006 0.00011 -0.00008 -0.00003 0.00066 -0.00056 -0.00049 0.00034 0.00014 -0.00013 0.00055 -0.00038 -0.00088 0.00041 0.00047 0.00087 -0.00101 0.00014 -0.00005 -0.00112 -0.00680 -0.00098 -0.00217 -0.00072 -0.00093 0.00052 -0.00037 0.00116 -0.00152 0.00002 -0.00089 -0.00077 -0.00088 -0.00076 -0.00140 -0.00128 -0.00021 -0.00012 -0.00017 0.00016 0.00025 0.00019 0.00010 0.00019 0.00014 0.00188 0.00040 0.00178 0.00030 -0.00002 0.00103 0.00008 0.00113 0.00141 -0.00015 0.00152 -0.00003 0.00127 -0.00028 0.00124 -0.00429 0.00270 -0.00283 0.00105 -0.00156 -0.00007 -0.00268 -0.00222 -0.00242 0.00388 0.00367 -0.00245 -0.00225 0.00013 0.00034 0.00016 0.00004 -0.00111 -0.00023 0.00050 -0.00052 0.00013 0.00021 0.00040 -0.00063 0.00010 0.00013 0.00002 -0.00010 -0.00006 0.00018 0.00018 -0.00036 0.00014 0.00023 -0.00058 -0.00028 0.00043 -0.00093 0.00093 0.00065 0.00065 -0.00166 0.00083 -0.00035 0.00026 -0.00054 0.00037 -0.00060 0.00073 -0.00077 0.00003 0.00029 0.00007 -0.00052 0.00087 -0.00048 -0.00025 -0.00091 0.00094 -0.00003 -0.00142 0.00087 0.00059 -0.00124 0.00104 0.00023 0.00102 -0.00074 -0.00028 -0.00055 0.00039 0.00017 0.00063 -0.00125 0.00062 -0.00256 -0.00008 0.00281 0.00116 -0.00081 -0.00085 0.00421 0.00416 0.00114 0.00209 -0.00379 -0.00284 -0.00164 -0.00200 -0.00200 -0.00236 -0.00278 -0.00314 0.00312 0.00172 0.00233 0.00337 0.00197 0.00258 0.00420 0.00280 0.00341 0.00070 0.00076 0.00105 0.00112 0.00222 -0.00024 0.00188 -0.00058 -0.00219 -0.00310 -0.00127 -0.00218 -0.00138 -0.00229 -0.00214 -0.00058 -0.00218 -0.00061 -0.00307 -0.00181 -0.00048 0.00079 0.00126 0.00070 -0.00046 -0.00103 0.00100 0.00157 -0.00025 0.00031 0.00050 0.00027 -0.00189 -0.00010 0.00085 -0.00057 0.00022 0.00021 0.00029 -0.00030 0.00014 0.00027 -0.00018 0.00044 -0.00023 0.00024 0.00024 -0.00107 0.00008 0.00109 -0.00059 -0.00020 0.00074 -0.00037 0.00017 0.00100 0.00153 -0.00298 0.00103 -0.00084 0.00023 -0.00037 0.00068 -0.00079 0.00048 -0.00088 0.00039 0.00037 0.00023 -0.00042 0.00066 -0.00055 -0.00035 -0.00098 0.00105 -0.00010 -0.00145 0.00152 0.00003 -0.00173 0.00138 0.00036 0.00088 -0.00021 -0.00068 -0.00144 0.00079 0.00064 0.00150 -0.00226 0.00075 -0.00261 -0.00120 -0.00399 0.00019 -0.00297 -0.00157 0.00329 0.00469 0.00077 0.00325 -0.00530 -0.00282 -0.00253 -0.00277 -0.00288 -0.00312 -0.00418 -0.00442 0.00291 0.00160 0.00216 0.00353 0.00222 0.00278 0.00430 0.00299 0.00355 0.00257 0.00116 0.00283 0.00142 0.00220 0.00079 0.00196 0.00055 -0.00077 -0.00324 0.00025 -0.00221 -0.00010 -0.00256 -0.00090 -0.00486 0.00053 -0.00343 -0.00203 -0.00337 -0.00055 -0.00189 -0.00095 -0.00172 0.00341 0.00265 -0.00145 -0.00068 -0.00012 0.00065 2.66829 1.86802 2.67183 1.86549 2.38851 2.67130 2.64160 1.93678 2.86724 2.92399 2.08337 2.09702 2.67273 2.67350 2.89226 2.08258 2.09542 2.68398 2.67143 2.65703 2.67433 2.07223 2.07257 1.93125 1.94479 2.17721 2.05076 2.05174 1.93795 1.92268 1.90337 1.93209 1.90925 1.85649 2.06461 2.15156 2.06631 1.97894 1.94861 1.91605 1.87647 1.86751 1.87139 2.09674 2.07840 2.10768 2.11699 2.16425 2.00104 2.02810 2.13813 2.11689 2.00993 2.17751 2.09574 2.08815 2.10594 2.08908 2.09136 2.10110 2.09072 3.12802 -0.02557 3.12720 -0.00868 -0.26242 2.90791 2.97120 -0.14166 3.14058 -0.04482 -0.09309 3.00470 0.56971 -2.61260 2.71650 -0.46582 -1.53534 1.56553 -0.84669 -2.96945 1.24084 -2.98804 1.17238 -0.90052 1.25488 -0.86788 -2.94077 -0.03285 3.07952 -3.13574 -0.02337 0.03920 -3.09056 3.14003 0.01028 -2.58415 0.60259 -0.42151 2.76523 1.58399 -1.51245 -0.00454 3.13163 -3.11721 0.01896 -3.12166 0.01304 0.00734 -3.14115 3.13473 -0.01105 -0.00089 3.13652 -0.01206 3.13370 3.13636 -0.00107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000950 0.000174 0.008848 0.002266 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.186475e-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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 10 11 12 12 13 10 21 11 22 9 8 9 18 6 7 14 15 8 10 9 16 17 11 12 13 13 19 20 1.4117 0.9884 1.4149 0.9872 1.2635 1.4139 1.3978 1.0248 1.5171 1.5475 1.1024 1.1095 1.4144 1.4145 1.5306 1.1019 1.1087 1.4209 1.4136 1.4055 1.4155 1.0967 1.0964 -DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0009|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002 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 10 11 8 8 9 6 6 6 7 7 14 5 5 8 5 5 5 9 9 16 4 4 6 3 3 4 1 1 6 2 2 8 10 10 13 11 11 12 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 22 9 18 18 7 14 15 14 15 15 8 10 10 9 16 17 16 17 17 6 11 11 4 7 7 6 12 12 8 13 13 13 19 19 12 20 20 110.6737 111.4188 124.6878 117.4119 117.7266 110.9775 110.2096 109.0417 110.7221 109.353 106.4142 118.2662 123.326 118.3685 113.3639 111.6341 109.8052 107.4756 107.0317 107.2425 120.1907 119.0232 120.7673 121.378 123.9152 114.6494 116.3005 122.427 121.268 115.1102 124.7739 120.1159 119.7243 120.6158 119.6591 119.7399 120.5135 119.7464 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 21 21 22 22 9 9 18 18 8 8 18 18 7 7 14 14 15 15 6 6 6 14 14 14 15 15 15 5 5 10 10 5 5 8 8 5 5 16 16 17 17 4 4 6 6 1 1 6 6 2 2 8 8 10 10 19 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 10 10 11 11 8 8 8 8 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 12 8 13 6 11 6 11 3 7 3 7 8 10 8 10 8 10 9 16 17 9 16 17 9 16 17 4 11 4 11 1 12 1 12 3 4 3 4 3 4 2 13 2 13 13 19 13 19 12 20 12 20 11 20 11 179.3721 -1.3965 179.4041 -0.5079 -14.865 166.701 170.0485 -8.3855 179.8977 -2.754 -5.03 172.3183 32.7872 -149.5321 155.8088 -26.5105 -87.7293 89.9513 -48.6788 -170.2291 70.9706 -171.4044 67.0453 -51.755 71.6532 -49.8971 -168.6974 -2.0292 176.377 -179.8269 -1.4206 2.1198 -177.1212 179.7983 0.5573 -148.0166 34.7115 -24.1649 158.5632 90.7617 -86.5102 -0.2087 179.7077 -178.6334 1.2831 -178.7418 0.9401 0.4521 -179.866 179.6615 -0.5345 -0.2465 179.5576 -0.608 179.5865 179.707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 170.10119999999995 AuxInfo=1/0/N:5,12,13,7,6,10,11,9,8,4,1,2,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22OOO1NCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s4s6;s3s4s7;s1s6;s2s8;s10;s11s12;s5;s5;s7;s7;s4;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.519953 0.000000 6.343106 4.919307 0.000000 4.836628 2.792623 2.297123 0.000000 2.883616 4.906548 3.618559 2.843307 0.000000 2.405809 3.679349 4.106898 2.431569 1.501552 0.000000 4.283628 5.032187 2.398222 2.452702 1.521413 2.489514 0.000000 3.672426 2.402925 3.587651 1.406329 2.505444 1.400634 2.831800 0.000000 5.145284 4.166695 1.230908 1.381891 2.532300 2.882729 1.516195 2.459329 0.000000 1.363241 4.157536 5.505221 3.704615 2.526529 1.398902 3.760770 2.416531 4.279925 0.000000 4.157830 1.362542 4.717043 2.420661 3.794003 2.428580 4.211314 1.396750 3.708749 2.795137 0.000000 2.373193 3.653852 6.297294 4.193086 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1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|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 1.13221 0.85953 0.94407 0.87995 1.06593 1.10617 1.31913 0.25009 0.33872 0.52169 1.13223 0.85949 0.94672 0.88538 1.08839 1.08831 1.31008 0.26614 0.31808 0.50739 1.13246 0.85923 0.97299 0.83645 1.07411 1.30071 1.02613 0.22053 0.41776 0.36622 1.15910 0.83110 0.82385 0.72976 0.97959 0.98930 1.17667 0.06865 0.20027 0.47522 1.17417 0.81423 0.72125 0.63797 0.86580 0.91696 0.92923 0.07423 0.17422 0.21773 1.17421 0.81397 0.74607 0.35030 0.91284 0.90198 0.83340 -0.09184 -0.15127 0.22974 1.17419 0.81420 0.72707 0.62765 0.91459 0.87330 0.92343 0.10888 0.13980 0.20011 1.17421 0.81393 0.75239 0.31489 0.82122 0.95420 0.86194 -0.02822 -0.07038 0.21839 1.17450 0.81410 0.79250 0.23763 0.85858 0.90383 0.74079 0.06905 0.19476 0.15442 1.17431 0.81388 0.76910 0.32269 0.96108 0.78737 0.83685 -0.07971 0.04611 0.19313 1.17425 0.81397 0.76648 0.26468 0.96092 0.77464 0.86976 0.05092 0.03600 0.20298 1.17426 0.81412 0.74282 0.52765 0.92100 0.91908 0.82382 0.12741 0.11281 0.28491 1.17430 0.81410 0.74871 0.53455 0.91849 0.93760 0.79167 0.09448 0.07817 0.24060 0.51341 0.22279 0.51394 0.24439 0.51190 0.23593 0.51164 0.23686 0.49977 0.20481 0.51820 0.25943 0.51440 0.23130 0.49185 0.14651 0.50012 0.16188 -3.3932 -0.8033 0.7015 3.5568 -79.9408 -72.7189 -76.5891 4.5509 1.0573 0.8243 -3.5245 3.6974 -0.1728 4.5509 1.0573 0.8243 -138.5537 6.0836 -1.1058 18.1402 -27.8544 4.4973 8.1499 -0.6125 4.5007 0.2258 -1895.6425 -1117.3955 -98.3433 35.9750 8.8876 70.7063 8.9271 0.7001 0.2634 -391.7673 -319.4773 -199.5068 0.5192 -2.1961 1.5555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:5,12,13,7,6,10,11,9,8,4,1,2,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22OOO1NCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s4s6;s3s4s7;s1s6;s2s8;s10;s11s12;s5;s5;s7;s7;s4;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.633249 0.000000 6.418144 4.792433 0.000000 4.852467 2.707627 2.321478 0.000000 2.873924 4.903744 3.709833 2.846566 0.000000 2.400720 3.710244 4.194961 2.451755 1.517121 0.000000 4.279463 4.983627 2.469300 2.466001 1.547471 2.525329 0.000000 3.695455 2.393107 3.633823 1.413888 2.516892 1.414442 2.850617 0.000000 5.177968 4.080939 1.263497 1.397756 2.572190 2.937621 1.530638 2.490424 0.000000 1.411732 4.224637 5.604414 3.729770 2.580808 1.414523 3.813286 2.429569 4.345240 0.000000 4.224357 1.414874 4.755285 2.442803 3.835415 2.464890 4.247282 1.420868 3.747864 2.813654 0.000000 2.476193 3.770007 6.391933 4.234266 3.875211 2.464740 4.942293 2.820568 5.171883 1.413618 2.439828 0.000000 3.756457 2.499097 6.033687 3.730971 4.364912 2.849750 5.115994 2.449113 4.929317 2.446685 1.405461 1.415508 0.000000 2.488632 5.782784 4.598982 3.874162 1.102393 2.161585 2.194805 3.401021 3.518134 2.726714 4.605081 4.124945 4.892344 0.000000 3.275549 5.277834 3.893651 3.204592 1.109550 2.152009 2.182602 3.007599 2.916436 3.090405 4.275574 4.336122 4.812821 1.771342 0.000000 4.973565 5.977721 2.603893 3.343652 2.205959 3.485696 1.101929 3.883840 2.137781 4.716980 5.295932 5.931173 6.170300 2.604208 2.480448 0.000000 4.424887 5.161382 2.967872 2.918770 2.187823 2.865948 1.108719 3.171414 2.136877 3.984182 4.431357 5.038203 5.222978 2.484058 3.094120 1.779827 0.000000 5.736109 2.298874 2.539713 1.024789 3.860393 3.355229 3.402088 2.093658 2.082493 4.517733 2.601094 4.782538 3.999321 4.897122 4.127303 4.189612 3.795779 0.000000 2.740421 4.669160 7.476889 5.330911 4.764253 3.458186 5.920997 3.917231 6.247600 2.186339 3.431391 1.096679 2.177774 4.841010 5.188045 6.876870 5.968350 5.861444 0.000000 4.648995 2.777647 6.929941 4.617938 5.461093 3.946093 6.175688 3.446789 5.890041 3.439171 2.177634 2.178457 1.096364 5.971724 5.883329 7.238531 6.242536 4.710738 2.502162 0.000000 0.988370 6.100971 7.354131 5.669502 3.858768 3.241617 5.247622 4.413838 6.103058 1.988739 4.690628 2.533086 3.937876 3.445082 4.221640 5.955979 5.330942 6.495950 2.374891 4.659304 0.000000 6.129576 0.987229 5.762862 3.692439 5.753289 4.453185 5.926946 3.243648 5.066452 4.725371 1.999167 3.988565 2.587729 6.577333 6.122962 6.939419 6.058376 3.254745 4.721190 2.450574 6.465470 0.000000 1.1461010 0.7192367 0.4480922 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4391 LenP2D= 15535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.51D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -627.730177306570 -627.657053060578 0.073124245992 -627.897481130543 -0.240428069965 -627.946570221116 -0.049089090573 -628.001090914384 -0.054520693268 -628.003919242072 -0.002828327688 -628.004176390302 -0.000257148230 -628.004203876634 -0.000027486332 -628.004205454866 -0.000001578233 -628.004053736658 0.000151718208 -628.004053754995 -0.000000018337 -628.004053927768 -0.000000172774 -628.004054017161 -0.000000089393 -628.004054023087 -0.000000005926 -628.004054023817 -0.000000000729 -628.004054023865 -0.000000000048 -628.004054023879 -0.000000000014 -628.004054024 17 6.260223599322e+02 -3.042089140239e+03 1.001088829603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532129. IVT= 86378 IEndB= 86378 NGot= 2818572288 MDV= 2757694060 LenX= 2757694060 LenY= 2757671715 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33497627e+00 -3.16060588e-01 2.75999158e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.012099369 -0.034854900 -0.001642721 -0.006330117 0.034822719 -0.004345684 0.044293899 0.020231982 -0.008120272 -0.003424895 -0.000914519 -0.001463541 -0.002571082 -0.002246575 0.004332125 0.000703797 -0.015253136 -0.001844148 -0.000641869 -0.002110254 -0.004243465 -0.000897329 -0.007397645 -0.000244670 -0.016748796 -0.021136039 0.012083032 0.000168946 0.024158396 0.001736263 -0.015026914 -0.016672665 0.003833819 -0.006587691 0.009750251 -0.000171478 -0.008201345 0.005226832 -0.001089618 -0.004837314 -0.004539388 -0.001506958 0.001785433 -0.004119409 -0.006998350 0.006289051 0.000962624 0.000423056 -0.000346208 -0.000310008 0.007004406 0.007773707 0.004931162 -0.006432149 -0.007196451 -0.002191726 0.000410103 -0.000645820 0.005715108 0.000466622 -0.013628435 -0.005246961 0.000375407 0.013970066 0.011194151 0.007438220 0.044293899 0.011452343 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -628.026201226508 -628.026296168459 -0.000094941951 -628.026292638465 0.000003529995 -628.026297312102 -0.000004673637 -628.026297379714 -0.000000067611 -628.026297432599 -0.000000052885 -628.026297440165 -0.000000007567 -628.026297440281 -0.000000000116 -628.026297440309 -0.000000000027 -628.026297440307 0.000000000001 -628.026297440 10 6.251192398010e+02 -3.019100794009e+03 9.904709644241e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532129. IVT= 86378 IEndB= 86378 NGot= 2818572288 MDV= 2757694060 LenX= 2757694060 LenY= 2757671715 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= 11026 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 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 -18.806671 -18.798691 -18.733479 -14.035382 -10.001941 -9.974459 -9.972558 -9.958900 -9.923435 -9.921898 -9.918101 -9.909192 -9.907810 -0.982459 -0.975471 -0.947394 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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 H 1S 2S 15 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|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 1.13230 0.85946 0.94692 0.89942 1.06475 1.07083 1.32031 0.26784 0.34631 0.53117 1.13227 0.85950 0.94281 0.90055 1.15879 0.97517 1.32816 0.39987 0.22784 0.53839 1.13253 0.85918 0.97514 0.85159 1.05623 1.29137 1.02731 0.23673 0.42527 0.37917 1.15913 0.83110 0.82516 0.73949 0.96305 1.00929 1.15510 0.05997 0.20753 0.46175 1.17422 0.81425 0.71991 0.65911 0.85597 0.91002 0.92083 0.07757 0.17991 0.20124 1.17427 0.81398 0.74762 0.37602 0.90503 0.89726 0.81934 -0.10284 -0.13519 0.23128 1.17424 0.81423 0.72528 0.64352 0.90109 0.87028 0.91673 0.10373 0.14316 0.19615 1.17429 0.81392 0.75578 0.35648 0.82261 0.94401 0.83751 -0.02187 -0.06205 0.20494 1.17458 0.81413 0.79186 0.25797 0.84745 0.89110 0.72898 0.06133 0.18526 0.16571 1.17441 0.81390 0.76647 0.37926 0.94319 0.76754 0.83112 -0.02581 0.02721 0.20453 1.17435 0.81398 0.76423 0.31672 0.93398 0.76281 0.86082 0.03121 0.00593 0.21396 1.17430 0.81418 0.74130 0.53039 0.91811 0.89699 0.82540 0.13441 0.08157 0.28260 1.17431 0.81416 0.74334 0.53882 0.90333 0.92216 0.81090 0.03724 0.11737 0.27109 0.50947 0.22552 0.50828 0.25812 0.50907 0.24282 0.50683 0.24982 0.48169 0.16336 0.51279 0.26692 0.51284 0.26525 0.48465 0.15722 0.48139 0.15122 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 O O O N C C C C C C C C C H H H H H H H H H -0.439298 -0.463372 -0.234518 -0.411574 -0.513010 0.273224 -0.488406 0.174387 0.081629 0.118172 0.122016 -0.399252 -0.332735 0.265011 0.233597 0.248111 0.243352 0.354953 0.220289 0.221916 0.358126 0.367382 0.00000 -2.51326427e+00 2.17425507e-01 1.70258500e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3881 0.5526 0.4328 6.4265 -80.7055 -63.3615 -77.4189 -5.7889 -0.3377 -0.2813 -6.8769 10.4671 -3.5902 -5.7889 -0.3377 -0.2813 -159.9064 53.1840 -3.2933 -27.1930 -19.4761 5.0594 3.2862 0.3636 1.5839 -1.0092 -1995.4670 -947.8578 -102.1878 52.2378 4.6168 -54.2796 -4.4648 9.9994 -7.1089 -373.0026 -327.4194 -209.3614 -3.3459 -8.3520 4.0505 0 -628.0262974 3.858E-9 3.393E-4 -5.1128024,7.7820625,-2.6692601,-4.3039409,-0.2510751,-0.2091676 C01 [X(C9H9N1O3)] -2.5132643 0.2174255 0.1702585 @ 0.000420124 -0.000544372 -0.000003304 -0.000262242 -0.000303951 -0.000022264 0.000812997 0.000563556 -0.000235834 -0.000602100 -0.000429609 -0.000546604 0.000305864 0.000246015 0.000242109 0.000136719 -0.000095912 -0.000050270 -0.000231378 0.000037119 -0.000485579 -0.000089485 0.000800389 0.000162604 -0.000701442 -0.000540373 0.000714971 -0.000366620 0.000690704 -0.000103403 0.000820261 0.000108458 0.000204231 -0.000234458 0.000242766 0.000092177 -0.000240493 -0.000847124 -0.000151500 -0.000062738 -0.000019440 0.000018859 -0.000052246 -0.000168499 -0.000092636 0.000076315 -0.000061583 0.000009893 0.000044798 0.000022990 0.000123406 0.000280239 0.000120978 0.000137300 0.000063029 -0.000012079 -0.000028305 -0.000010120 0.000262987 -0.000010953 -0.000163488 0.000055399 0.000037851 0.000056464 -0.000128418 -0.000012747 170.10119999999995 AuxInfo=1/0/N:5,12,13,7,6,10,11,9,8,4,1,2,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22OOO1NCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s4s6;s3s4s7;s1s6;s2s8;s10;s11s12;s5;s5;s7;s7;s4;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000151565 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:5,12,13,7,6,10,11,9,8,4,1,2,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22OOO1NCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s4s6;s3s4s7;s1s6;s2s8;s10;s11s12;s5;s5;s7;s7;s4;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31987.inp" -scrdir="/scratch/" chk=000151565-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 000151565 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000838 0.000339 0.017016 0.005522 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.255680e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 775.4843041795 148 348 148 47 47 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 22 22 22 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 0 170.10119999999995 AuxInfo=1/0/N:5,12,13,7,6,10,11,9,8,4,1,2,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22OOO1NCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s4s6;s3s4s7;s1s6;s2s8;s10;s11s12;s5;s5;s7;s7;s4;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.633249 0.000000 6.418143 4.792433 0.000000 4.852467 2.707627 2.321478 0.000000 2.873924 4.903744 3.709833 2.846566 0.000000 2.400720 3.710244 4.194961 2.451755 1.517120 0.000000 4.279463 4.983627 2.469300 2.466001 1.547471 2.525328 0.000000 3.695455 2.393107 3.633823 1.413888 2.516891 1.414442 2.850616 0.000000 5.177968 4.080939 1.263497 1.397756 2.572190 2.937621 1.530639 2.490423 0.000000 1.411732 4.224637 5.604413 3.729770 2.580808 1.414523 3.813286 2.429569 4.345240 0.000000 4.224357 1.414874 4.755285 2.442803 3.835415 2.464890 4.247282 1.420869 3.747864 2.813654 0.000000 2.476193 3.770008 6.391933 4.234266 3.875211 2.464740 4.942293 2.820569 5.171883 1.413618 2.439828 0.000000 3.756457 2.499097 6.033688 3.730971 4.364912 2.849750 5.115994 2.449113 4.929317 2.446684 1.405462 1.415508 0.000000 2.488633 5.782784 4.598981 3.874162 1.102393 2.161585 2.194805 3.401021 3.518134 2.726715 4.605081 4.124945 4.892345 0.000000 3.275549 5.277834 3.893651 3.204592 1.109550 2.152009 2.182602 3.007599 2.916437 3.090405 4.275574 4.336122 4.812822 1.771342 0.000000 4.973565 5.977721 2.603893 3.343652 2.205959 3.485696 1.101929 3.883839 2.137781 4.716980 5.295931 5.931173 6.170300 2.604208 2.480449 0.000000 4.424887 5.161382 2.967872 2.918770 2.187823 2.865948 1.108719 3.171414 2.136877 3.984182 4.431357 5.038203 5.222978 2.484058 3.094120 1.779827 0.000000 5.736109 2.298874 2.539714 1.024789 3.860393 3.355229 3.402089 2.093658 2.082493 4.517733 2.601093 4.782538 3.999321 4.897122 4.127304 4.189612 3.795780 0.000000 2.740420 4.669160 7.476888 5.330911 4.764253 3.458186 5.920997 3.917231 6.247599 2.186338 3.431391 1.096679 2.177775 4.841009 5.188045 6.876870 5.968350 5.861444 0.000000 4.648995 2.777646 6.929940 4.617938 5.461093 3.946093 6.175687 3.446789 5.890040 3.439171 2.177634 2.178458 1.096364 5.971724 5.883329 7.238531 6.242536 4.710737 2.502163 0.000000 0.988370 6.100971 7.354130 5.669501 3.858767 3.241617 5.247621 4.413838 6.103057 1.988739 4.690628 2.533085 3.937875 3.445082 4.221639 5.955979 5.330942 6.495950 2.374890 4.659304 0.000000 6.129577 0.987229 5.762862 3.692439 5.753289 4.453186 5.926947 3.243649 5.066452 4.725371 1.999167 3.988566 2.587730 6.577333 6.122963 6.939420 6.058377 3.254745 4.721190 2.450574 6.465470 0.000000 C9H9NO3 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 0 170.10119999999995 AuxInfo=1/0/N:5,12,13,7,6,10,11,9,8,4,1,2,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22OOO1NCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s5;s4s6;s3s4s7;s1s6;s2s8;s10;s11s12;s5;s5;s7;s7;s4;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1461010 0.7192367 0.4480922 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= 4656 NPrTT= 24171 LenC2= 4391 LenP2D= 15535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.51D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -627.773941520668 -627.703433963058 0.070507557610 -627.928839215836 -0.225405252778 -627.966780940716 -0.037941724880 -628.021973180842 -0.055192240126 -628.025919701143 -0.003946520301 -628.026304925354 -0.000385224211 -628.026355162765 -0.000050237411 -628.026362535595 -0.000007372830 -628.026286571964 0.000075963631 -628.026286672984 -0.000000101020 -628.026286722912 -0.000000049929 -628.026286772272 -0.000000049360 -628.026286783412 -0.000000011139 -628.026286784173 -0.000000000761 -628.026286784227 -0.000000000054 -628.026286784240 -0.000000000013 -628.026286784 17 6.251192892321e+02 -3.019100864334e+03 9.904709841377e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452395. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.88D-15 1.45D-09 XBig12= 4.11D+02 1.51D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.88D-15 1.45D-09 XBig12= 9.23D+01 2.03D+00. 66 vectors produced by pass 2 Test12= 6.88D-15 1.45D-09 XBig12= 5.46D-01 6.69D-02. 66 vectors produced by pass 3 Test12= 6.88D-15 1.45D-09 XBig12= 3.37D-04 1.58D-03. 47 vectors produced by pass 4 Test12= 6.88D-15 1.45D-09 XBig12= 4.65D-08 2.11D-05. 8 vectors produced by pass 5 Test12= 6.88D-15 1.45D-09 XBig12= 8.05D-12 2.84D-07. 2 vectors produced by pass 6 Test12= 6.88D-15 1.45D-09 XBig12= 1.54D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 321 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.965 -1.620 127.870 -2.684 0.197 55.234 328.603 10.163 252.950 -10.159 1.056 86.263 (Enter /mnt/data/applications/G09/g09/l716.exe) PT862.600S Sat Sep 2 16:47:11 2017 -18.80667 -18.79869 -18.73348 -14.03538 -10.00194 -9.97446 -9.97256 -9.95890 -9.92343 -9.92189 -9.91810 -9.90919 -9.90781 -0.98246 -0.97547 -0.94739 -0.86507 -0.78134 -0.73272 -0.68832 -0.67531 -0.60103 -0.58457 -0.58251 -0.52834 -0.51414 -0.48429 -0.45725 -0.43524 -0.42777 -0.40748 -0.39926 -0.38492 -0.37652 -0.36560 -0.36022 -0.33993 -0.33477 -0.32882 -0.32087 -0.31367 -0.30330 -0.27614 -0.26177 -0.20323 -0.20053 -0.18315 -0.05513 -0.02698 -0.00533 0.01421 0.02626 0.06644 0.09358 0.10133 0.11350 0.11876 0.13439 0.14420 0.15630 0.16021 0.16902 0.17278 0.18538 0.18916 0.20676 0.23324 0.23589 0.25629 0.25906 0.25984 0.27451 0.29071 0.29230 0.32248 0.32655 0.33439 0.34241 0.34678 0.35923 0.36180 0.36925 0.37078 0.38311 0.39463 0.40893 0.41263 0.42123 0.44164 0.46334 0.47621 0.48871 0.50098 0.50589 0.52914 0.55133 0.57420 0.59332 0.61121 0.61923 0.63761 0.66634 0.69552 0.70512 0.71897 0.72981 0.73711 0.77662 0.80997 0.81991 0.84998 0.86544 0.87881 0.88583 0.89996 0.92533 0.93979 0.97528 0.98251 1.00219 1.04586 1.09017 1.11976 1.13936 1.14977 1.16947 1.18083 1.22935 1.28427 1.35952 1.38069 1.46481 1.66809 1.69025 1.75945 22.26091 22.43744 22.55521 22.56992 22.59671 22.65368 22.66931 22.69144 22.78624 31.50524 41.49757 41.52522 41.55507 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 O O O N C C C C C C C C C H H H H H H H H H -0.439296 -0.463370 -0.234518 -0.411562 -0.513005 0.273317 -0.488405 0.174333 0.081628 0.118139 0.122017 -0.399258 -0.332726 0.265009 0.233585 0.248107 0.243344 0.354951 0.220292 0.221910 0.358128 0.367381 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.081168 -0.095989 -0.234518 -0.056611 -0.014411 0.273317 0.003045 0.174333 0.081628 0.118139 0.122017 -0.178966 -0.110816 0.00000 -2.51185296e+00 2.48625690e-01 1.46943244e-01 1.61965330e+02 -1.62024171e+00 1.27869678e+02 -2.68373263e+00 1.97364155e-01 5.52335690e+01 -11.3180 -7.9406 -3.8479 -0.0005 -0.0005 -0.0004 81.2840 126.7121 146.6690 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 81.2564 126.7029 146.6649 172.6927 225.7050 279.3907 289.3171 298.7963 323.6177 365.6356 392.7339 435.4315 455.9148 456.5969 516.6179 550.4604 557.6883 601.4625 635.6620 697.8582 716.5868 739.7755 752.6130 760.7336 788.1641 865.5185 879.3027 978.4485 1010.0126 1011.6789 1038.6182 1148.6150 1157.1458 1162.3870 1174.8648 1217.9681 1233.7516 1246.9549 1280.0159 1306.0839 1317.7535 1349.9715 1398.8466 1432.8814 1448.4796 1462.8725 1491.1161 1500.8373 1619.4626 1633.4641 1639.4841 2974.3295 2992.5758 3075.9418 3091.4753 3121.7356 3144.6843 3519.8434 3595.5765 3613.6647 5.9311 3.2208 6.0623 4.2606 3.8411 1.4979 1.7641 4.6825 1.2108 6.3598 6.0869 4.6033 8.0696 3.7935 3.9378 2.8822 3.7562 3.7986 3.3598 4.3970 6.3947 3.0664 1.9893 1.5038 2.2346 1.3324 3.1814 2.7161 2.4186 2.7125 2.5795 1.2365 1.2420 1.4259 1.5464 1.6696 1.8170 2.3792 2.9101 1.4081 2.6855 1.8204 3.1347 2.7295 1.0978 1.1532 3.4511 3.7987 8.1165 7.5700 6.1378 1.0700 1.0655 1.0921 1.0952 1.0871 1.0969 1.0763 1.0661 1.0665 0.0231 0.0305 0.0768 0.0749 0.1153 0.0689 0.0870 0.2463 0.0747 0.5009 0.5532 0.5142 0.9883 0.4660 0.6192 0.5145 0.6883 0.8096 0.7999 1.2617 1.9347 0.9887 0.6639 0.5128 0.8179 0.5881 1.4493 1.5320 1.4537 1.6357 1.6394 0.9612 0.9798 1.1351 1.2576 1.4593 1.6295 2.1797 2.8092 1.4153 2.7475 1.9546 3.6140 3.3018 1.3571 1.4540 4.5210 5.0414 12.5419 11.9005 9.7202 5.5770 5.6219 6.0882 6.1672 6.2418 6.3912 7.8566 8.1208 8.2057 0.3296 4.3715 0.2099 0.1289 4.8045 160.6141 5.8468 3.6956 123.8934 1.1073 17.6952 1.4964 2.4437 19.7662 1.1334 3.7595 9.3454 15.8461 3.9531 17.1990 29.1129 13.1770 46.7179 112.6477 17.5241 0.3414 7.9497 32.8766 40.2515 76.0424 54.6450 22.1309 105.3913 76.8416 42.5371 54.8397 122.7685 78.6598 11.8487 2.1475 125.5743 26.1851 17.3688 31.7829 9.6593 17.2301 167.3616 28.2623 146.8188 6.6840 414.8593 16.9151 20.8932 8.8860 14.6287 14.1313 13.6416 53.0600 38.4239 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