Gaussian 09 GINC-KIMIK2025 CBGUSER 000233626 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 216.1099999999999 0 1 AuxInfo=1/0/N:15,16,9,10,13,14,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,11.2,12.2,13.1,14.1/rA:30OOO1O1N2N2NNCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s1s3s5;s2s4s6;s5s7;s6s8;s13;s14;s9;s9;s10;s10;s15;s15;s15;s16;s16;s16;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19041.inp" -scrdir="/scratch/" chk=000233626.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 000233626 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 13 14 15 15 15 16 16 16 9 11 10 12 11 12 11 13 12 14 13 27 28 14 29 30 10 17 18 19 20 15 16 21 22 23 24 25 26 1.4496 1.4036 1.4496 1.4035 1.2108 1.2108 1.3893 1.3296 1.3893 1.3296 1.3875 1.0131 1.0053 1.3876 1.0132 1.0053 1.5273 1.1082 1.1048 1.1082 1.1048 1.4893 1.4893 1.1079 1.0941 1.1151 1.108 1.0941 1.115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 12 13 13 27 14 14 29 1 1 1 10 10 17 2 2 2 9 9 19 1 1 3 2 2 4 5 5 7 6 6 8 13 13 13 21 21 22 14 14 14 24 24 25 1 2 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 12 13 14 27 28 28 29 30 30 10 17 18 17 18 18 9 19 20 19 20 20 3 5 5 4 6 6 7 15 15 8 16 16 21 22 23 22 23 23 24 25 26 25 26 26 117.6501 117.6503 126.5744 126.5804 119.4299 120.5091 116.2753 119.4178 120.4932 116.2597 108.3777 110.055 103.1854 112.0617 112.336 110.4321 108.3754 110.0557 103.1862 112.0607 112.3365 110.4334 121.1385 111.4145 127.2546 121.1416 111.41 127.255 115.5178 127.2128 117.2618 115.5222 127.2103 117.2598 110.6631 115.5148 111.267 107.4368 104.0121 107.2316 110.6716 115.5097 111.2722 107.421 103.9988 107.2507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 12 12 12 10 10 13 13 11 11 14 14 12 12 27 27 28 28 29 29 30 30 1 1 1 17 17 17 18 18 18 5 5 5 7 7 7 6 6 6 8 8 8 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 11 11 10 10 10 12 12 11 11 13 13 12 12 14 14 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 10 17 18 3 5 9 19 20 4 6 1 3 7 15 2 4 8 16 5 15 5 15 6 16 6 16 2 19 20 2 19 20 2 19 20 21 22 23 21 22 23 24 25 26 24 25 26 -102.222 20.6402 138.4941 -8.5248 176.166 -102.2609 20.5991 138.4553 -8.5102 176.1927 -37.348 147.6971 171.587 -9.4451 -37.4528 147.6052 171.5609 -9.4811 4.1157 -174.9596 161.3936 -17.6817 4.1355 -174.9309 161.2851 -17.7813 90.4501 -31.1862 -156.1994 -31.1874 -152.8237 82.1631 -156.1993 82.1644 -42.8488 53.724 176.0588 -61.3931 -127.3238 -4.989 117.559 53.4541 175.7708 -61.6551 -127.6038 -5.287 117.2871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7083 LenP2D= 23399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.00D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00395 0.00880 0.00931 0.01144 0.01223 0.01529 0.01678 0.01816 0.01843 0.01864 0.01866 0.01941 0.02862 0.03267 0.04537 0.05540 0.05768 0.05839 0.07194 0.07251 0.07562 0.07602 0.08144 0.08429 0.09984 0.11129 0.11704 0.11853 0.14144 0.14334 0.15736 0.15914 0.15985 0.16000 0.16000 0.16007 0.16025 0.16064 0.16228 0.17608 0.23335 0.24486 0.24666 0.24924 0.24999 0.25017 0.25029 0.25190 0.26159 0.26291 0.26898 0.30344 0.31797 0.32079 0.32639 0.32781 0.32789 0.32803 0.32897 0.33097 0.33161 0.33488 0.33629 0.34341 0.34763 0.37187 0.38404 0.44567 0.44948 0.45410 0.45450 0.46769 0.46773 0.47102 0.47557 0.47768 0.51079 0.58034 0.59629 0.72860 0.84011 1.00589 1.32330 RFO step: Lambda=-8.39676162D-07. 1 2 3 0.00226196 0.00000374 0.00000000 0.00000344 0.00000244 0.00000244 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 D47 2.79856 2.70249 2.79853 2.70270 2.37757 2.37753 2.60078 2.49411 2.60086 2.49428 2.60192 1.92673 1.92003 2.60187 1.92673 1.92003 2.89656 2.08802 2.08688 2.08801 2.08688 2.87137 2.87129 2.08703 2.08669 2.08276 2.08702 2.08665 2.08282 2.03672 2.03683 2.21348 2.21334 2.06923 2.11761 2.09492 2.06915 2.11769 2.09497 1.96372 1.91171 1.82075 1.92748 1.91385 1.92370 1.96372 1.91178 1.82078 1.92751 1.91374 1.92368 2.12509 1.95853 2.19533 2.12493 1.95894 2.19513 2.04110 2.21481 2.02715 2.04088 2.21500 2.02721 1.90368 1.94279 1.93826 1.89992 1.86757 1.90970 1.90367 1.94297 1.93797 1.90010 1.86743 1.90979 -1.68702 0.46385 2.52288 -0.03783 -3.08591 -1.68726 0.46371 2.52276 -0.03734 -3.08614 -0.80900 2.43062 3.00212 -0.15659 -0.80920 2.42966 3.00000 -0.15684 -0.02217 3.13467 3.06206 -0.06428 -0.02094 3.13424 3.06423 -0.06378 1.56710 -0.57505 -2.69819 -0.57494 -2.71709 1.44296 -2.69816 1.44287 -0.68027 1.45205 -2.73443 -0.60199 -1.70654 0.39016 2.52260 1.44537 -2.74079 -0.60831 -1.71136 0.38566 2.51814 0.00006 0.00017 0.00003 0.00006 -0.00022 -0.00017 -0.00004 0.00012 -0.00010 0.00003 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00007 -0.00008 0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00003 0.00017 0.00008 0.00015 0.00020 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00013 -0.00001 -0.00005 0.00000 -0.00008 0.00000 0.00015 -0.00002 -0.00006 -0.00002 -0.00006 0.00000 -0.00002 0.00003 -0.00002 0.00001 -0.00008 0.00006 -0.00011 0.00009 0.00002 -0.00005 0.00001 0.00004 0.00003 0.00003 0.00001 -0.00002 0.00000 -0.00004 0.00002 0.00002 0.00005 -0.00001 -0.00003 -0.00004 -0.00008 0.00001 -0.00002 0.00002 0.00010 -0.00004 0.00003 -0.00001 0.00001 0.00016 -0.00001 0.00008 -0.00002 0.00000 0.00001 0.00017 0.00012 0.00006 0.00000 -0.00001 0.00004 0.00003 -0.00004 0.00001 -0.00002 0.00003 0.00009 0.00002 0.00007 0.00001 -0.00006 -0.00001 0.00006 -0.00001 0.00004 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00003 0.00004 0.00003 -0.00003 -0.00002 -0.00003 0.00000 0.00009 -0.00001 0.00007 -0.00007 -0.00006 -0.00012 -0.00004 -0.00015 -0.00006 -0.00011 -0.00002 -0.00003 -0.00010 -0.00002 -0.00002 0.00007 0.00004 -0.00007 0.00004 -0.00008 -0.00001 -0.00001 0.00005 -0.00008 0.00005 0.00003 -0.00008 0.00005 -0.00009 -0.00010 -0.00007 -0.00005 0.00009 -0.00002 0.00001 0.00008 -0.00003 0.00000 0.00018 -0.00009 0.00008 -0.00006 -0.00001 -0.00009 0.00015 -0.00008 0.00009 -0.00009 0.00001 -0.00008 0.00012 -0.00006 -0.00003 0.00006 -0.00015 -0.00007 0.00003 -0.00027 0.00024 0.00003 -0.00029 0.00024 0.00003 0.00022 -0.00023 0.00000 -0.00009 0.00007 -0.00006 0.00022 -0.00020 0.00001 -0.00009 0.00010 0.00007 0.00005 -0.00005 0.00026 -0.00001 0.00037 0.00031 0.00023 -0.00072 0.00096 -0.00190 -0.00219 0.00083 0.00105 -0.00247 -0.00072 0.00210 0.00112 -0.00018 -0.00038 0.00201 0.00181 -0.00077 0.00011 0.00119 0.00207 0.00118 0.00124 0.00139 0.00122 0.00128 0.00143 0.00138 0.00143 0.00158 0.00040 0.00056 0.00064 0.00063 0.00078 0.00086 0.00100 0.00112 0.00127 0.00003 0.00014 0.00029 -0.00006 0.00037 -0.00009 0.00021 -0.00017 -0.00015 -0.00002 0.00035 -0.00010 0.00026 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00006 0.00004 -0.00002 0.00005 -0.00002 -0.00025 -0.00023 -0.00004 -0.00007 0.00010 -0.00009 -0.00008 0.00011 0.00009 -0.00009 0.00026 0.00026 0.00001 0.00017 -0.00010 0.00003 0.00016 -0.00014 -0.00011 0.00026 0.00022 0.00006 -0.00021 -0.00022 -0.00008 0.00024 0.00014 0.00001 -0.00011 -0.00022 -0.00028 0.00027 0.00005 -0.00015 -0.00001 0.00021 -0.00038 0.00031 0.00007 -0.00021 0.00004 0.00015 0.00035 -0.00009 0.00010 0.00009 -0.00007 -0.00039 0.00042 -0.00013 0.00019 0.00009 -0.00023 -0.00034 -0.00050 -0.00031 -0.00032 0.00008 -0.00032 -0.00032 -0.00018 -0.00024 -0.00014 -0.00075 0.00350 0.00310 -0.00095 -0.00119 0.00433 0.00371 0.00142 -0.00068 -0.00010 0.00011 0.00144 0.00164 -0.00131 0.00056 -0.00024 0.00164 -0.00181 -0.00208 -0.00175 -0.00211 -0.00238 -0.00205 -0.00174 -0.00201 -0.00168 -0.00338 -0.00309 -0.00358 -0.00362 -0.00333 -0.00382 -0.00139 -0.00108 -0.00148 -0.00348 -0.00317 -0.00357 -0.00006 0.00046 -0.00010 0.00028 -0.00024 -0.00021 -0.00015 0.00032 -0.00025 0.00020 -0.00013 -0.00003 -0.00004 -0.00009 -0.00003 -0.00004 0.00001 0.00009 -0.00010 0.00009 -0.00010 -0.00025 -0.00024 0.00001 -0.00015 0.00015 -0.00006 -0.00016 0.00016 0.00000 -0.00019 0.00019 0.00022 0.00011 0.00015 -0.00008 0.00013 0.00015 -0.00013 0.00007 0.00017 0.00029 0.00000 -0.00022 -0.00030 0.00007 0.00017 0.00023 -0.00008 -0.00009 -0.00029 -0.00016 0.00021 0.00001 -0.00008 -0.00016 0.00014 -0.00035 0.00004 0.00031 -0.00018 -0.00025 0.00039 0.00038 0.00013 -0.00013 0.00009 -0.00016 -0.00032 0.00037 0.00009 -0.00002 0.00010 -0.00032 -0.00024 -0.00043 -0.00026 -0.00038 0.00035 -0.00034 0.00006 0.00012 -0.00001 -0.00085 0.00021 0.00161 0.00090 -0.00013 -0.00013 0.00186 0.00299 0.00352 0.00044 -0.00028 -0.00027 0.00345 0.00346 -0.00208 0.00067 0.00095 0.00371 -0.00062 -0.00083 -0.00036 -0.00089 -0.00110 -0.00062 -0.00036 -0.00057 -0.00009 -0.00298 -0.00254 -0.00295 -0.00300 -0.00255 -0.00296 -0.00039 0.00004 -0.00021 -0.00346 -0.00303 -0.00328 2.79851 2.70295 2.79843 2.70298 2.37733 2.37732 2.60063 2.49443 2.60061 2.49448 2.60179 1.92670 1.92000 2.60178 1.92670 1.91999 2.89657 2.08810 2.08678 2.08810 2.08678 2.87111 2.87105 2.08704 2.08653 2.08292 2.08697 2.08649 2.08298 2.03672 2.03663 2.21367 2.21356 2.06933 2.11777 2.09484 2.06928 2.11784 2.09484 1.96378 1.91188 1.82105 1.92748 1.91363 1.92340 1.96379 1.91195 1.82101 1.92743 1.91365 1.92339 2.12492 1.95874 2.19534 2.12485 1.95879 2.19527 2.04075 2.21486 2.02746 2.04070 2.21475 2.02760 1.90407 1.94292 1.93813 1.90001 1.86741 1.90938 1.90404 1.94306 1.93795 1.90020 1.86711 1.90955 -1.68746 0.46359 2.52250 -0.03748 -3.08625 -1.68720 0.46383 2.52275 -0.03819 -3.08592 -0.80739 2.43152 3.00200 -0.15672 -0.80734 2.43265 3.00352 -0.15640 -0.02246 3.13440 3.06551 -0.06082 -0.02302 3.13491 3.06518 -0.06007 1.56648 -0.57588 -2.69855 -0.57582 -2.71819 1.44234 -2.69852 1.44230 -0.68036 1.44907 -2.73697 -0.60493 -1.70954 0.38761 2.51964 1.44498 -2.74075 -0.60853 -1.71482 0.38263 2.51485 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000225 0.000064 0.009905 0.002262 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.381153e-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 R29 1 1 2 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 13 14 15 15 15 16 16 16 9 11 10 12 11 12 11 13 12 14 13 27 28 14 29 30 10 17 18 19 20 15 16 21 22 23 24 25 26 1.4809 1.4301 1.4809 1.4302 1.2582 1.2581 1.3763 1.3198 1.3763 1.3199 1.3769 1.0196 1.016 1.3768 1.0196 1.016 1.5328 1.1049 1.1043 1.1049 1.1043 1.5195 1.5194 1.1044 1.1042 1.1022 1.1044 1.1042 1.1022 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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|-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 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 9 10 11 12 13 13 27 14 14 29 1 1 1 10 10 17 2 2 2 9 9 19 1 1 3 2 2 4 5 5 7 6 6 8 13 13 13 21 21 22 14 14 14 24 24 25 1 2 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 12 13 14 27 28 28 29 30 30 10 17 18 17 18 18 9 19 20 19 20 20 3 5 5 4 6 6 7 15 15 8 16 16 21 22 23 22 23 23 24 25 26 25 26 26 116.6952 116.7015 126.8228 126.8149 118.5579 121.3302 120.0302 118.5536 121.3347 120.0327 112.5127 109.5328 104.3214 110.4364 109.6557 110.22 112.5132 109.5367 104.3231 110.438 109.6492 110.2188 121.7585 112.2153 125.7829 121.7498 112.2392 125.7716 116.9464 126.8995 116.1473 116.9338 126.9101 116.1508 109.0729 111.3136 111.0539 108.8577 107.004 109.4179 109.0722 111.324 111.0373 108.8677 106.9957 109.4227 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 11 11 11 9 9 12 12 12 10 10 13 13 11 11 14 14 12 12 27 27 28 28 29 29 30 30 1 1 1 17 17 17 18 18 18 5 5 5 7 7 7 6 6 6 8 8 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 9 9 9 11 11 10 10 10 12 12 11 11 13 13 12 12 14 14 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 10 17 18 3 5 9 19 20 4 6 1 3 7 15 2 4 8 16 5 15 5 15 6 16 6 16 2 19 20 2 19 20 2 19 20 21 22 23 21 22 23 24 25 26 24 25 -96.6594 26.5767 144.5503 -2.1674 -176.8096 -96.6729 26.5685 144.5434 -2.1391 -176.8226 -46.3521 139.2643 172.0089 -8.9719 -46.3637 139.2092 171.8872 -8.9863 -1.2703 179.6035 175.443 -3.6831 -1.1996 179.5785 175.5673 -3.6546 89.7884 -32.9479 -154.5949 -32.9414 -155.6778 82.6753 -154.5932 82.6705 -38.9765 83.1965 -156.6713 -34.4913 -97.7776 22.3546 144.5346 82.8136 -157.0356 -34.8538 -98.054 22.0968 -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 = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1099999999999 AuxInfo=1/0/N:15,16,9,10,13,14,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,11.2,12.2,13.1,14.1/rA:30OOO1O1N2N2NNCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s1s3s5;s2s4s6;s5s7;s6s8;s13;s14;s9;s9;s10;s10;s15;s15;s15;s16;s16;s16;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.126398 0.000000 2.278933 3.385280 0.000000 3.386154 2.278946 3.909501 0.000000 2.307381 4.596298 2.330801 3.982559 0.000000 4.596897 2.307298 3.982375 2.330818 5.056041 0.000000 4.097055 6.383597 4.617375 5.083725 2.298417 6.615074 0.000000 6.383941 4.097158 5.083239 4.617416 6.614667 2.298494 8.319754 0.000000 1.449560 2.414484 2.719108 3.604025 3.648289 4.407130 5.535209 6.057935 0.000000 2.414508 1.449573 3.603526 2.719132 4.406774 3.648256 6.057610 5.535356 1.527294 0.000000 1.403568 3.479580 1.210775 3.517871 1.389281 4.294100 3.628769 5.812499 2.441225 3.328432 0.000000 3.480095 1.403536 3.517487 1.210784 4.293895 1.389287 5.812623 3.628856 3.328745 2.441212 3.498617 0.000000 2.808367 5.009136 3.507546 3.855792 1.329618 5.419781 1.387549 7.230400 4.215648 4.682399 2.428861 4.520471 0.000000 5.009164 2.808892 3.854619 3.507306 5.418468 1.329560 7.229322 1.387631 4.682849 4.216137 4.519671 2.428880 6.054241 0.000000 2.885327 4.538170 4.161681 3.049027 2.526069 5.080985 2.456910 7.172207 4.068881 4.088601 3.064801 3.988324 1.489293 5.980978 0.000000 4.537195 2.886994 3.045494 4.161096 5.077170 2.525986 7.168430 2.456948 4.089411 4.070436 3.985475 3.064857 5.978410 1.489288 6.149267 0.000000 2.105033 2.508462 2.281869 4.072185 3.887831 4.288172 6.019675 5.567340 1.108229 2.198247 2.522335 3.503578 4.729800 4.241611 4.824656 3.354430 0.000000 2.013035 3.359886 3.578485 4.522647 4.262570 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-0.05576 0.00410 -0.00995 -0.01314 -0.01408 -0.00367 0.00153 0.00163 -0.00469 -0.02331 -0.02374 -0.00447 0.00045 0.00075 0.00003 0.00740 -0.00743 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 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|29 H 1S|2S|30 H 1S|2S 1.13234 0.85936 0.94604 0.87886 1.17066 1.02508 1.24945 0.38108 0.19736 0.44420 1.13234 0.85936 0.94605 0.87883 1.17062 1.02483 1.24973 0.38097 0.19705 0.44464 1.13239 0.85927 0.96643 0.83689 1.10064 1.26319 1.06591 0.28001 0.42676 0.30617 1.13239 0.85928 0.96641 0.83685 1.10070 1.26335 1.06570 0.28021 0.42670 0.30618 1.15949 0.83067 0.86429 0.68326 0.95355 1.02105 1.03028 0.10973 0.28510 0.14019 1.15949 0.83067 0.86428 0.68320 0.95376 1.02130 1.02985 0.10992 0.28565 0.13947 1.15914 0.83125 0.83060 0.72842 1.05201 1.08273 1.00282 0.32164 0.39160 0.19171 1.15915 0.83125 0.83061 0.72854 1.05177 1.08294 1.00275 0.32132 0.39201 0.19155 1.17438 0.81415 0.74995 0.60642 0.82880 0.83564 0.93829 0.11105 0.11996 0.11190 1.17438 0.81415 0.74995 0.60648 0.82868 0.83597 0.93808 0.11095 0.12004 0.11183 1.17448 0.81420 0.80432 0.20563 0.84856 0.81882 0.82768 0.09497 0.13933 0.12929 1.17448 0.81420 0.80431 0.20566 0.84854 0.81874 0.82777 0.09499 0.13936 0.12911 1.17458 0.81429 0.78869 0.27479 0.78714 0.77604 0.92310 0.04258 0.10635 0.10816 1.17458 0.81429 0.78869 0.27493 0.78732 0.77595 0.92302 0.04253 0.10658 0.10794 1.17411 0.81432 0.72378 0.71043 0.96008 0.93961 0.86795 0.21401 0.23378 0.14002 1.17411 0.81432 0.72380 0.71033 0.95982 0.93968 0.86812 0.21316 0.23426 0.14025 0.50337 0.25060 0.51355 0.26929 0.50337 0.25052 0.51354 0.26929 0.49733 0.22400 0.51312 0.27611 0.48854 0.19308 0.49731 0.22385 0.51310 0.27603 0.48858 0.19348 0.49140 0.17912 0.50090 0.18639 0.49141 0.17918 0.50090 0.18641 0.0070 -0.6792 0.0006 0.6793 -67.8637 -77.6511 -97.7677 -0.0185 -17.6929 -0.0388 13.2305 3.4430 -16.6735 -0.0185 -17.6929 -0.0388 0.1217 91.2170 -0.0082 0.1267 -82.9601 0.0951 -0.0491 38.5352 0.0388 31.4352 -2647.3336 -928.7336 -864.5197 0.0368 -23.7455 -0.1744 0.0824 87.0582 0.1457 -369.2391 -582.0121 -297.9619 -0.1938 -3.3694 0.0752 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1099999999999 AuxInfo=1/0/N:15,16,9,10,13,14,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,11.2,12.2,13.1,14.1/rA:30OOO1O1N2N2NNCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s1s3s5;s2s4s6;s5s7;s6s8;s13;s14;s9;s9;s10;s10;s15;s15;s15;s16;s16;s16;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.292655 0.000000 2.349935 3.337172 0.000000 3.337260 2.349919 3.588498 0.000000 2.329724 4.805145 2.345638 3.995806 0.000000 4.805382 2.330178 3.995907 2.345547 5.380242 0.000000 4.131575 6.692393 4.617839 5.273854 2.298853 7.028482 0.000000 6.692495 4.131287 5.274094 4.617825 7.028982 2.298750 8.779618 0.000000 1.480937 2.506167 2.769591 3.553391 3.685424 4.540921 5.607014 6.296698 0.000000 2.506177 1.480918 3.553320 2.769640 4.540560 3.685806 6.296817 5.606734 1.532793 0.000000 1.430098 3.594429 1.258154 3.360583 1.376272 4.488896 3.614372 6.136151 2.478154 3.376790 0.000000 3.594748 1.430206 3.360859 1.258137 4.489069 1.376318 6.136116 3.614186 3.377069 2.478314 3.546675 0.000000 2.876005 5.321165 3.495616 4.001608 1.319825 5.789957 1.376879 7.638313 4.324540 4.937955 2.411100 4.819341 0.000000 5.321122 2.876574 4.001173 3.495375 5.789452 1.319918 7.637235 1.376849 4.938230 4.325005 4.818740 2.411140 6.434315 0.000000 3.019067 4.924535 4.144569 3.245388 2.541431 5.403963 2.459363 7.495324 4.277473 4.458683 3.064442 4.318543 1.519461 6.313208 0.000000 4.924399 3.019930 3.244480 4.144231 5.402975 2.541591 7.493828 2.459349 4.459153 4.278234 4.317648 3.064613 6.312623 1.519420 6.493511 0.000000 2.123265 2.597021 2.358084 4.020364 3.890667 4.475693 6.041134 5.895742 1.104932 2.180149 2.559536 3.558090 4.794445 4.569870 4.996913 3.791352 0.000000 2.054705 3.410388 3.706319 4.473728 4.320201 5.573200 6.049067 7.321593 1.104332 2.169735 3.278454 4.379525 4.865566 5.980241 4.796744 5.460286 1.812153 0.000000 2.597083 2.123296 4.020407 2.358267 4.475400 3.891037 5.895935 6.040990 2.180168 1.104929 3.557887 2.559740 4.569675 4.794856 3.790896 4.997488 3.067274 2.668956 0.000000 3.410348 2.054713 4.473594 3.706410 5.572787 4.320677 7.321756 6.048647 2.169651 1.104332 4.379226 3.278585 5.979873 4.866269 5.459682 4.797879 2.668883 2.379046 1.812137 0.000000 2.796742 4.965353 4.501227 3.614525 3.014342 5.865679 3.025231 8.046627 3.962455 4.185291 3.326663 4.630620 2.150627 6.801226 1.104411 6.916311 4.842538 4.250424 3.441921 5.067044 0.000000 4.121935 5.822358 5.125466 3.881863 3.395284 6.036243 2.573468 8.099921 5.359342 5.423594 4.096269 5.057385 2.178938 7.013525 1.104227 7.335662 6.089816 5.855428 4.654781 6.399803 1.796492 0.000000 2.886915 4.036023 3.749328 2.162258 2.777558 4.346255 3.319305 6.481800 3.900412 3.790551 2.885086 3.283408 2.174107 5.324560 1.102152 5.650680 4.574994 4.595551 3.127495 4.821972 1.773807 1.800909 0.000000 4.958165 2.791600 3.607485 4.495734 5.858583 3.012066 8.039479 3.027243 4.178646 3.956708 4.623210 3.321862 6.794446 2.150577 6.909953 1.104404 3.435337 5.060822 4.836802 4.245809 7.172157 7.825529 6.080485 0.000000 5.824715 4.122496 3.884871 5.127345 6.039834 3.396295 8.103239 2.572820 5.425009 5.360173 5.060272 4.097707 7.017479 2.179016 7.339576 1.104206 4.655955 6.400964 6.091063 5.855523 7.834877 8.147580 6.536015 1.796581 0.000000 4.039815 2.893340 2.162852 3.751261 4.345667 2.778891 6.480023 3.318153 3.796744 3.907048 3.284494 2.888463 5.324360 2.173884 5.651857 1.102180 3.133981 4.828364 4.580599 4.602957 6.088851 6.532978 4.912310 1.773729 1.800968 0.000000 4.542917 7.201769 4.714174 5.972433 2.478461 7.526858 1.019579 9.112552 5.996609 6.852534 3.846647 6.708814 2.068221 7.987448 3.394971 7.685327 6.283283 6.424587 6.583287 7.870708 3.919685 3.583437 4.169062 8.251489 8.189403 6.630176 0.000000 4.852177 7.298714 5.516157 5.662217 3.231034 7.553016 1.016039 9.375760 6.315073 6.868046 4.480967 6.653589 2.093553 8.271923 2.623072 8.268052 6.851933 6.716793 6.328023 7.877968 3.154056 2.311998 3.575759 8.829073 8.906767 7.295053 1.763165 0.000000 7.201823 4.542275 5.972805 4.714145 7.527608 2.478157 9.112876 1.019582 6.852187 5.995974 6.708949 3.846247 7.988859 2.068151 7.687127 3.394921 6.582883 7.870273 6.282830 6.423683 8.258618 8.186218 6.632703 3.921147 3.583038 4.168050 9.524154 9.618480 0.000000 7.299071 4.851706 5.662947 5.516379 7.554205 3.231057 9.376537 1.016037 6.867921 6.314628 6.654136 4.480903 8.273671 2.093570 8.270065 2.623150 6.327820 7.877713 6.851706 6.715988 8.836565 8.904067 7.297286 3.157276 2.310880 3.574232 9.618985 10.026948 1.763190 0.000000 0.8241522 0.2975409 0.2813243 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= 182 182 182 182 182 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7018 LenP2D= 23003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.85D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -831.742662674932 -831.867637588841 -0.124974913909 -831.961397484614 -0.093759895773 -831.330074977251 0.631322507363 -832.090242811489 -0.760167834237 -832.142587231438 -0.052344419949 -832.143976398824 -0.001389167386 -832.144107694172 -0.000131295348 -832.144123753451 -0.000016059278 -832.144251592883 -0.000127839432 -832.144252637728 -0.000001044845 -832.144252672158 -0.000000034430 -832.144253003556 -0.000000331398 -832.144253015870 -0.000000012314 -832.144253017539 -0.000000001668 -832.144253017704 -0.000000000166 -832.144253017704 0.000000000000 -832.144253017737 -0.000000000033 -832.144253018 18 8.290947373018e+02 -4.322976965934e+03 1.475052026846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.74127983e-03 -2.67231133e-01 2.53741468e-04 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 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013711198 0.003775582 -0.006523234 -0.013696654 0.003804977 0.006511838 -0.045041909 -0.017921129 0.046302079 0.045055269 -0.018103161 -0.046261434 -0.000280103 -0.003172937 0.000578573 0.000310111 -0.003159714 -0.000573775 -0.010232748 0.003506560 -0.000442186 0.010255931 0.003472408 0.000419854 0.003500563 0.014429028 -0.000400732 -0.003499706 0.014419314 0.000355196 0.051249904 -0.000227633 -0.041791284 -0.051234343 -0.000080094 0.041798148 0.008902949 -0.007140758 0.018254085 -0.008983857 -0.007143714 -0.018220419 -0.015773614 0.008621257 -0.016244609 0.015768960 0.008638978 0.016218902 -0.000361801 0.001942043 -0.003329625 -0.005442234 0.003268489 -0.000354881 0.000361418 0.001956525 0.003325617 0.005443401 0.003266545 0.000346452 0.002083872 -0.004916624 0.002355369 0.007987887 -0.004735996 -0.001044304 0.005112245 0.001504436 0.003747092 -0.002104408 -0.004973752 -0.002360477 -0.007997100 -0.004716356 0.001048628 -0.005097641 0.001497509 -0.003724651 -0.001236870 0.000458541 0.008834781 0.004906191 0.000619659 -0.012725808 0.001226446 0.000456537 -0.008826367 -0.004893355 0.000653479 0.012727173 0.051249904 0.015632604 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -832.163887708543 -832.163958684483 -0.000070975941 -832.163957694843 0.000000989640 -832.164039825563 -0.000082130720 -832.164038411547 0.000001414016 -832.164040382410 -0.000001970863 -832.164040381076 0.000000001333 -832.164040408527 -0.000000027451 -832.164040409164 -0.000000000637 -832.164040409505 -0.000000000341 -832.164040409535 -0.000000000030 -832.164040409517 0.000000000018 -832.164040410 12 8.284631745571e+02 -4.274047749368e+03 1.451201034803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.781649 -18.781641 -18.732866 -18.732852 -14.027807 -14.027780 -13.981188 -13.981178 -10.026997 -10.026991 -10.000001 -9.999978 -9.947159 -9.947072 -9.890593 -9.890571 -0.987948 -0.981426 -0.908201 -0.903024 -0.884218 -0.883946 -0.806403 -0.804881 -0.691430 -0.666545 -0.664827 -0.614825 -0.590692 -0.560367 -0.510801 -0.507268 -0.486729 -0.482139 -0.469974 -0.463624 -0.426519 -0.404786 -0.402388 -0.399325 -0.391297 -0.389259 -0.375421 -0.372795 -0.357911 -0.354714 -0.348513 -0.341536 -0.331285 -0.306578 -0.306065 -0.296695 -0.278577 -0.248491 -0.226990 -0.222328 -0.221441 -0.213412 -0.211618 -0.204651 -0.201848 -0.052198 -0.044642 0.016641 0.019277 0.052239 0.055493 0.071217 0.073378 0.100179 0.101501 0.108615 0.113541 0.127364 0.134407 0.138021 0.157977 0.162542 0.167360 0.167642 0.169371 0.177997 0.184218 0.185572 0.198817 0.211941 0.237566 0.238983 0.248059 0.252330 0.262041 0.263211 0.272026 0.288890 0.291886 0.302292 0.308780 0.319411 0.319834 0.326704 0.328723 0.351887 0.353389 0.376472 0.378125 0.388238 0.390716 0.394402 0.403288 0.407827 0.430257 0.437627 0.452207 0.453224 0.473346 0.486859 0.500210 0.508320 0.511363 0.518548 0.541514 0.547108 0.563578 0.608081 0.616319 0.648820 0.686200 0.691654 0.726235 0.738600 0.771532 0.776009 0.776230 0.792093 0.805072 0.808190 0.837263 0.860421 0.880138 0.898076 0.906202 0.907917 0.911752 0.915230 0.935868 0.943337 0.957937 0.968481 0.970862 1.024492 1.051067 1.063512 1.074806 1.080495 1.095675 1.108386 1.128171 1.137481 1.157512 1.256680 1.258008 1.328285 1.338434 1.357398 1.365611 1.397833 1.410517 1.416536 1.695086 1.704760 1.765893 1.775901 22.362529 22.391167 22.431013 22.455290 22.476454 22.605275 22.635834 22.637681 31.440694 31.444086 31.529646 31.539314 41.520643 41.530517 41.551692 41.590463 29.116213 29.116246 29.116831 29.116940 22.046060 22.046063 22.044698 22.044717 15.958769 15.959059 15.960439 15.960437 15.959638 15.957388 15.954643 15.954643 2.393137 2.457304 2.753588 2.825453 1.952083 1.952150 2.072182 2.095606 1.723605 1.549350 1.519375 1.783772 1.772074 1.742023 1.540530 1.471798 1.489295 1.763162 1.603344 1.751983 1.331147 1.473657 1.557389 1.367755 1.737292 1.077396 1.637988 1.730167 1.423624 1.651691 1.340352 1.412175 1.473292 1.429674 1.495085 2.170184 2.028565 2.361513 2.298092 2.171027 2.118204 1.957982 1.981299 2.238921 2.242520 2.014473 2.053351 2.165555 2.309982 1.548176 1.542946 2.015081 1.960250 1.283101 1.278037 1.609924 1.210822 1.210739 1.459713 1.701073 1.439711 1.507089 1.973062 1.080404 1.363869 1.366431 1.116365 1.349400 1.481127 1.949607 1.495509 1.631567 1.294986 1.469871 1.657732 1.403625 1.280435 1.691121 1.470846 2.360565 2.452232 1.757288 2.205282 1.547842 1.581322 2.206837 1.620679 1.756734 1.624738 1.593486 2.325382 2.214753 1.771467 1.773872 1.731728 2.399436 1.666785 2.775363 2.257235 2.199045 2.987370 2.024042 3.359696 2.046941 3.678242 3.155514 2.675855 2.133707 2.307978 2.224544 2.298966 2.265953 2.417658 2.478473 2.719509 2.677486 2.789594 2.689350 2.568959 2.596638 2.723789 2.729714 2.794864 2.929875 2.949480 3.088395 2.802508 2.791283 2.848331 2.745077 2.852004 2.914064 2.915145 2.949694 2.922671 2.905229 2.719327 2.831189 2.619151 2.636720 2.616812 2.746197 2.705409 2.709843 2.829836 3.325072 3.361396 3.281166 3.153410 3.362396 3.635920 3.524519 5.146635 5.025843 5.236146 5.299869 57.400644 57.398273 57.398648 57.400524 57.408249 57.380955 57.386916 57.387645 80.071990 80.071944 80.072246 80.072050 105.850727 105.845211 105.846027 105.843561 8.284631745571D+02 PT4136S 2017-12-19T10:32:16.000+01:00 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 29 30 O O O O N N N N C C C C C C C C H H H H H H H H H H H H H H -0.284420 -0.284408 -0.237663 -0.237784 -0.077590 -0.077585 -0.591937 -0.591896 -0.290529 -0.290509 0.142718 0.142851 0.204295 0.204176 -0.778088 -0.777867 0.246029 0.217161 0.246115 0.217169 0.278676 0.210771 0.318371 0.278845 0.210872 0.317936 0.329481 0.312706 0.329418 0.312686 0.00000 -14.02778 -13.98119 -13.98118 -10.02700 -10.02699 -10.00000 -9.99998 -9.94716 -9.94707 -9.89059 -9.89057 -0.98795 -0.98143 -0.90820 -0.90302 -0.88422 -0.88395 -0.80640 -0.80488 -0.69143 -0.66655 -0.66483 -0.61482 -0.59069 -0.56037 -0.51080 -0.50727 -0.48673 -0.48214 -0.46997 -0.46362 -0.42652 -0.40479 -0.40239 -0.39932 -0.39130 -0.38926 -0.37542 -0.37279 -0.35791 -0.35471 -0.34851 -0.34154 -0.33128 -0.30658 -0.30606 -0.29670 -0.27858 -0.24849 -0.22699 -0.22233 -0.22144 -0.21341 -0.21162 -0.20465 -0.20185 -0.05220 -0.04464 0.01664 0.01928 0.05224 0.05549 0.07122 0.07338 0.10018 0.10150 0.10862 0.11354 0.12736 0.13441 0.13802 0.15798 0.16254 0.16736 0.16764 0.16937 0.17800 0.18422 0.18557 0.19882 0.21194 0.23757 0.23898 0.24806 0.25233 0.26204 0.26321 0.27203 0.28889 0.29189 0.30229 0.30878 0.31941 0.31983 0.32670 0.32872 0.35189 0.35339 0.37647 0.37812 0.38824 0.39072 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2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|29 H 1S|2S|30 H 1S|2S 1.13242 0.85929 0.95054 0.89547 1.16389 1.01205 1.23466 0.38679 0.20751 0.44453 1.13242 0.85929 0.95052 0.89546 1.16408 1.01147 1.23505 0.38696 0.20698 0.44503 1.13248 0.85922 0.96828 0.86229 1.08887 1.24798 1.05460 0.28974 0.43784 0.33663 1.13248 0.85922 0.96828 0.86228 1.08862 1.24842 1.05444 0.28964 0.43781 0.33677 1.15945 0.83072 0.86259 0.67148 0.96385 1.00575 1.04990 0.08796 0.27061 0.16590 1.15945 0.83072 0.86258 0.67154 0.96416 1.00607 1.04923 0.08842 0.27102 0.16511 1.15911 0.83132 0.82659 0.72380 1.02121 1.12204 0.99955 0.27109 0.43737 0.20491 1.15912 0.83132 0.82661 0.72378 1.02088 1.12229 0.99962 0.27076 0.43770 0.20502 1.17441 0.81417 0.74992 0.60688 0.81298 0.83322 0.94320 0.09154 0.11833 0.13226 1.17441 0.81417 0.74992 0.60689 0.81322 0.83334 0.94285 0.09166 0.11828 0.13220 1.17457 0.81421 0.80407 0.23078 0.84504 0.80695 0.80398 0.08747 0.12745 0.14171 1.17457 0.81421 0.80408 0.23071 0.84494 0.80693 0.80405 0.08737 0.12753 0.14156 1.17457 0.81431 0.78606 0.27860 0.80464 0.76169 0.92251 0.03010 0.11968 0.11724 1.17457 0.81431 0.78606 0.27859 0.80465 0.76169 0.92245 0.03034 0.11977 0.11710 1.17415 0.81429 0.72576 0.71278 0.97383 0.92876 0.84668 0.25754 0.19013 0.13525 1.17415 0.81430 0.72577 0.71269 0.97370 0.92883 0.84677 0.25701 0.19047 0.13518 0.50440 0.24914 0.51320 0.27288 0.50441 0.24914 0.51320 0.27289 0.50231 0.23994 0.51005 0.28951 0.49604 0.16492 0.50227 0.23973 0.51009 0.28962 0.49602 0.16519 0.48678 0.17915 0.49353 0.18613 0.48678 0.17915 0.49353 0.18612 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O N N N N C C C C C C C C H H H H H H H H H H H H H H -0.287150 -0.287254 -0.277935 -0.277961 -0.068205 -0.068283 -0.597000 -0.597080 -0.276919 -0.276929 0.163761 0.164047 0.190600 0.190478 -0.759174 -0.758862 0.246456 0.213918 0.246454 0.213907 0.257748 0.200441 0.339043 0.257995 0.200289 0.338794 0.334066 0.320341 0.334070 0.320344 0.00000 -6.80556203e-04 -7.50888128e-02 3.71195325e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0017 -0.1909 0.0009 0.1909 -54.3390 -81.3140 -96.4483 -0.0298 -18.1485 -0.0368 23.0281 -3.9469 -19.0812 -0.0298 -18.1485 -0.0368 -0.0582 110.8730 -0.0299 0.0655 -96.5831 0.1944 -0.1060 35.8077 -0.0106 29.5349 -2505.2034 -1000.9381 -808.0842 -0.4735 -37.9833 -0.5594 0.3294 118.7904 0.1716 -485.0772 -626.0161 -289.6419 -0.2249 14.5303 -0.0540 0 -832.1640404 5.93E-9 8.37E-5 17.1208085,-2.9344095,-14.186399,-0.022187,-13.4929756,-0.0273254 C01 [X(C8H14N4O4)] -0.0006806 -0.0750888 0.0003712 @ -0.000024839 0.000138528 -0.000090310 -0.000045997 0.000064960 0.000071887 0.000189479 0.000064415 -0.000115378 -0.000163684 0.000091456 0.000046933 -0.000065090 0.000044385 0.000111436 0.000094958 0.000129817 0.000010738 -0.000071460 -0.000031450 0.000023865 0.000092668 -0.000110114 -0.000009942 0.000003572 -0.000027921 -0.000011634 -0.000004326 -0.000029153 0.000008902 -0.000074223 -0.000242809 0.000174567 0.000167473 -0.000324498 -0.000080010 0.000017546 -0.000008122 -0.000217116 -0.000173701 0.000196874 0.000099666 0.000112018 -0.000015254 0.000099146 -0.000065894 -0.000059465 -0.000118437 0.000003482 0.000025877 0.000020529 -0.000038123 0.000004880 -0.000001107 -0.000001533 0.000024193 -0.000019525 0.000028350 0.000002593 -0.000005087 -0.000008120 0.000010834 -0.000027497 -0.000042917 0.000020933 -0.000006282 -0.000025640 -0.000036417 -0.000032997 0.000019182 -0.000004680 0.000020161 0.000042921 0.000014869 0.000001221 0.000028106 0.000007876 0.000044517 0.000011931 -0.000000382 -0.000023067 0.000022604 0.000036664 0.000015679 -0.000023761 0.000007704 0.000025795 -0.000004981 0.000003407 -0.000016656 216.1099999999999 AuxInfo=1/0/N:15,16,9,10,13,14,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,11.2,12.2,13.1,14.1/rA:30OOO1O1N2N2NNCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s1s3s5;s2s4s6;s5s7;s6s8;s13;s14;s9;s9;s10;s10;s15;s15;s15;s16;s16;s16;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000233626 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H14N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1099999999999 0 1 AuxInfo=1/0/N:15,16,9,10,13,14,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,11.2,12.2,13.1,14.1/rA:30OOO1O1N2N2NNCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s1s3s5;s2s4s6;s5s7;s6s8;s13;s14;s9;s9;s10;s10;s15;s15;s15;s16;s16;s16;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20067.inp" -scrdir="/scratch/" chk=000233626-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 000233626 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000278 0.000083 0.103454 0.031502 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.713374e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1162.2194784523 188 440 188 61 61 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1099999999999 AuxInfo=1/0/N:15,16,9,10,13,14,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,11.2,12.2,13.1,14.1/rA:30OOO1O1N2N2NNCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s1s3s5;s2s4s6;s5s7;s6s8;s13;s14;s9;s9;s10;s10;s15;s15;s15;s16;s16;s16;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.292655 0.000000 2.349936 3.337172 0.000000 3.337260 2.349920 3.588498 0.000000 2.329724 4.805145 2.345639 3.995806 0.000000 4.805382 2.330178 3.995907 2.345547 5.380242 0.000000 4.131575 6.692393 4.617839 5.273853 2.298853 7.028482 0.000000 6.692494 4.131286 5.274094 4.617825 7.028982 2.298750 8.779618 0.000000 1.480937 2.506168 2.769592 3.553392 3.685424 4.540921 5.607014 6.296698 0.000000 2.506176 1.480918 3.553320 2.769640 4.540560 3.685806 6.296817 5.606733 1.532793 0.000000 1.430098 3.594429 1.258154 3.360583 1.376272 4.488896 3.614371 6.136151 2.478155 3.376790 0.000000 3.594748 1.430207 3.360858 1.258137 4.489069 1.376318 6.136115 3.614186 3.377069 2.478313 3.546675 0.000000 2.876005 5.321166 3.495616 4.001608 1.319825 5.789957 1.376878 7.638314 4.324540 4.937956 2.411100 4.819342 0.000000 5.321123 2.876575 4.001173 3.495375 5.789453 1.319918 7.637235 1.376848 4.938231 4.325005 4.818740 2.411141 6.434315 0.000000 3.019067 4.924536 4.144568 3.245387 2.541431 5.403963 2.459363 7.495323 4.277473 4.458683 3.064442 4.318543 1.519462 6.313208 0.000000 4.924399 3.019930 3.244480 4.144231 5.402975 2.541590 7.493828 2.459348 4.459153 4.278233 4.317648 3.064613 6.312623 1.519420 6.493511 0.000000 2.123266 2.597021 2.358085 4.020364 3.890668 4.475693 6.041134 5.895742 1.104932 2.180149 2.559536 3.558090 4.794445 4.569871 4.996913 3.791352 0.000000 2.054705 3.410387 3.706319 4.473728 4.320201 5.573199 6.049066 7.321593 1.104331 2.169735 3.278454 4.379525 4.865565 5.980241 4.796744 5.460286 1.812153 0.000000 2.597084 2.123296 4.020408 2.358267 4.475400 3.891037 5.895935 6.040990 2.180168 1.104930 3.557888 2.559739 4.569676 4.794857 3.790896 4.997488 3.067275 2.668957 0.000000 3.410348 2.054713 4.473594 3.706411 5.572788 4.320678 7.321756 6.048647 2.169651 1.104332 4.379226 3.278585 5.979874 4.866270 5.459682 4.797879 2.668883 2.379046 1.812137 0.000000 2.796741 4.965353 4.501226 3.614525 3.014341 5.865678 3.025231 8.046626 3.962455 4.185291 3.326662 4.630619 2.150628 6.801226 1.104411 6.916310 4.842538 4.250424 3.441921 5.067044 0.000000 4.121934 5.822358 5.125465 3.881863 3.395283 6.036243 2.573468 8.099921 5.359342 5.423593 4.096268 5.057384 2.178939 7.013524 1.104227 7.335661 6.089816 5.855427 4.654781 6.399803 1.796492 0.000000 2.886915 4.036024 3.749328 2.162258 2.777558 4.346256 3.319305 6.481800 3.900412 3.790551 2.885086 3.283408 2.174108 5.324561 1.102151 5.650680 4.574994 4.595550 3.127495 4.821972 1.773807 1.800908 0.000000 4.958165 2.791599 3.607484 4.495735 5.858583 3.012066 8.039479 3.027242 4.178646 3.956708 4.623210 3.321863 6.794446 2.150578 6.909953 1.104403 3.435337 5.060822 4.836802 4.245809 7.172157 7.825528 6.080485 0.000000 5.824715 4.122496 3.884871 5.127346 6.039834 3.396295 8.103239 2.572820 5.425009 5.360172 5.060272 4.097707 7.017479 2.179016 7.339576 1.104206 4.655955 6.400964 6.091064 5.855524 7.834876 8.147579 6.536015 1.796581 0.000000 4.039815 2.893341 2.162852 3.751261 4.345667 2.778891 6.480022 3.318153 3.796745 3.907049 3.284494 2.888464 5.324361 2.173885 5.651857 1.102181 3.133982 4.828364 4.580600 4.602958 6.088851 6.532978 4.912310 1.773729 1.800968 0.000000 4.542916 7.201769 4.714173 5.972433 2.478460 7.526858 1.019579 9.112552 5.996609 6.852533 3.846646 6.708814 2.068220 7.987448 3.394971 7.685327 6.283283 6.424586 6.583287 7.870708 3.919684 3.583437 4.169061 8.251488 8.189403 6.630176 0.000000 4.852176 7.298714 5.516157 5.662217 3.231034 7.553016 1.016038 9.375760 6.315073 6.868046 4.480967 6.653589 2.093553 8.271924 2.623072 8.268053 6.851933 6.716793 6.328022 7.877968 3.154056 2.311998 3.575759 8.829072 8.906767 7.295053 1.763165 0.000000 7.201823 4.542275 5.972805 4.714145 7.527609 2.478157 9.112876 1.019583 6.852188 5.995974 6.708950 3.846247 7.988860 2.068151 7.687127 3.394921 6.582883 7.870273 6.282830 6.423683 8.258618 8.186218 6.632704 3.921147 3.583038 4.168051 9.524154 9.618481 0.000000 7.299071 4.851706 5.662947 5.516380 7.554205 3.231057 9.376537 1.016037 6.867921 6.314627 6.654136 4.480903 8.273671 2.093569 8.270065 2.623150 6.327820 7.877713 6.851706 6.715988 8.836565 8.904066 7.297286 3.157276 2.310880 3.574232 9.618985 10.026948 1.763190 0.000000 C8H14N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1099999999999 AuxInfo=1/0/N:15,16,9,10,13,14,11,12,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,11.2,12.2,13.1,14.1/rA:30OOO1O1N2N2NNCCC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s1s3s5;s2s4s6;s5s7;s6s8;s13;s14;s9;s9;s10;s10;s15;s15;s15;s16;s16;s16;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8241522 0.2975409 0.2813243 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= 7750 NPrTT= 39718 LenC2= 7018 LenP2D= 23003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.85D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -831.754924977741 -831.864131479714 -0.109206501973 -831.901936729554 -0.037805249840 -831.434351210654 0.467585518900 -832.137112625404 -0.702761414750 -832.158674047468 -0.021561422064 -832.163543744497 -0.004869697029 -832.163878582392 -0.000334837894 -832.163904545105 -0.000025962713 -832.163907109326 -0.000002564221 -832.164014450946 -0.000107341620 -832.164015248612 -0.000000797666 -832.164015063067 0.000000185545 -832.164015460640 -0.000000397573 -832.164015502452 -0.000000041812 -832.164015503721 -0.000000001269 -832.164015503870 -0.000000000150 -832.164015503932 -0.000000000062 -832.164015503920 0.000000000012 -832.164015504 19 8.284632678539e+02 -4.274047681291e+03 1.451200919481e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208727. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.33D-15 1.08D-09 XBig12= 3.09D+02 7.61D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.33D-15 1.08D-09 XBig12= 1.21D+02 1.98D+00. 90 vectors produced by pass 2 Test12= 8.33D-15 1.08D-09 XBig12= 4.80D-01 6.95D-02. 90 vectors produced by pass 3 Test12= 8.33D-15 1.08D-09 XBig12= 1.50D-04 1.22D-03. 58 vectors produced by pass 4 Test12= 8.33D-15 1.08D-09 XBig12= 1.58D-08 1.48D-05. 6 vectors produced by pass 5 Test12= 8.33D-15 1.08D-09 XBig12= 2.55D-12 1.28D-07. 1 vectors produced by pass 6 Test12= 8.33D-15 1.08D-09 XBig12= 5.41D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 425 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.670 -0.002 122.454 -24.469 -0.002 113.140 311.715 -0.017 200.767 -80.948 -0.001 208.539 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1634.500S 2017-12-19T10:39:14.000+01:00 -18.78165 -18.78165 -18.73287 -18.73286 -14.02780 -14.02778 -13.98119 -13.98118 -10.02700 -10.02699 -10.00000 -9.99997 -9.94715 -9.94707 -9.89059 -9.89057 -0.98795 -0.98143 -0.90821 -0.90303 -0.88422 -0.88395 -0.80641 -0.80488 -0.69143 -0.66655 -0.66483 -0.61482 -0.59069 -0.56037 -0.51080 -0.50727 -0.48673 -0.48214 -0.46998 -0.46362 -0.42651 -0.40479 -0.40239 -0.39933 -0.39130 -0.38926 -0.37542 -0.37280 -0.35791 -0.35471 -0.34851 -0.34154 -0.33129 -0.30658 -0.30607 -0.29670 -0.27858 -0.24850 -0.22699 -0.22233 -0.22144 -0.21342 -0.21162 -0.20465 -0.20185 -0.05219 -0.04464 0.01666 0.01928 0.05225 0.05549 0.07123 0.07338 0.10018 0.10150 0.10862 0.11355 0.12737 0.13442 0.13802 0.15798 0.16255 0.16737 0.16764 0.16937 0.17801 0.18422 0.18558 0.19883 0.21195 0.23759 0.23897 0.24806 0.25234 0.26206 0.26323 0.27205 0.28889 0.29193 0.30229 0.30880 0.31944 0.31985 0.32674 0.32870 0.35189 0.35341 0.37652 0.37815 0.38827 0.39073 0.39440 0.40329 0.40788 0.43024 0.43760 0.45225 0.45323 0.47331 0.48690 0.50021 0.50831 0.51138 0.51856 0.54151 0.54712 0.56359 0.60807 0.61631 0.64876 0.68622 0.69166 0.72623 0.73859 0.77153 0.77602 0.77624 0.79209 0.80517 0.80818 0.83725 0.86041 0.88012 0.89806 0.90622 0.90791 0.91172 0.91522 0.93586 0.94335 0.95792 0.96843 0.97088 1.02451 1.05107 1.06349 1.07480 1.08049 1.09567 1.10839 1.12817 1.13749 1.15751 1.25668 1.25800 1.32827 1.33845 1.35739 1.36561 1.39786 1.41053 1.41659 1.69506 1.70477 1.76588 1.77600 22.36253 22.39117 22.43102 22.45529 22.47645 22.60527 22.63584 22.63768 31.44070 31.44409 31.52964 31.53931 41.52064 41.53051 41.55168 41.59046 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O N N N N C C C C C C C C H H H H H H H H H H H H H H -0.287278 -0.287378 -0.278001 -0.278026 -0.068324 -0.068401 -0.596998 -0.597078 -0.276840 -0.276858 0.164064 0.164348 0.190616 0.190495 -0.759118 -0.758812 0.246403 0.213909 0.246402 0.213900 0.257723 0.200423 0.339015 0.257972 0.200272 0.338769 0.334065 0.320331 0.334069 0.320333 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N N N N C C C C C C C C -0.287278 -0.287378 -0.278001 -0.278026 -0.068324 -0.068401 0.057398 0.057325 0.183472 0.183444 0.164064 0.164348 0.190616 0.190495 0.038044 0.038202 0.00000 7.48234147e-04 -7.52976605e-02 -1.16051536e-04 1.79669619e+02 -2.44065956e-03 1.22454173e+02 -2.44688254e+01 -1.82826273e-03 1.13140048e+02 -6.6262 -0.0007 -0.0005 -0.0002 2.2156 10.6191 42.7734 45.9592 58.2118 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.7614 45.9304 58.1458 68.6214 91.9174 97.1664 106.8367 119.2231 122.6517 127.0161 130.0606 177.3800 194.9729 273.9484 288.2396 337.7384 387.6430 397.6909 415.2762 420.5574 460.5178 465.2574 466.2081 520.5135 520.8524 553.1398 564.3818 607.1314 626.6256 654.1398 655.0461 712.2367 714.9102 735.5435 761.7858 839.6642 858.2172 905.5467 909.4522 1003.9839 1010.3288 1024.1157 1024.5038 1041.1785 1052.3769 1053.1494 1056.7729 1088.1496 1232.0690 1240.5756 1247.6812 1281.2233 1353.8436 1361.7113 1382.6226 1386.2937 1408.1416 1408.1752 1428.8085 1432.1196 1459.1194 1460.2344 1495.7791 1497.1846 1593.8889 1596.4833 1632.6669 1639.6078 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