Gaussian 09 GINC-KIMIK2031 CBGUSER 000191120 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.10519999999997 0 1 AuxInfo=1/0/N:12,11,10,5,7,13,8,4,6,9,3,2,1/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:21OO1O1C3CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s5;s4;s1s2s6;s6;s8;s10s11;s3s8;s5;s5;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12660.inp" -scrdir="/scratch/" chk=000191120.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 000191120 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 13 7 9 9 13 5 6 8 7 14 15 9 10 16 17 11 13 12 18 12 19 20 21 1.4485 1.3888 1.2065 1.2118 1.5005 1.4087 1.4045 1.5272 1.11 1.1159 1.4827 1.4027 1.1054 1.1068 1.4078 1.488 1.3969 1.0959 1.3949 1.0973 1.0901 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 6 4 4 4 7 7 14 4 4 9 1 1 1 5 5 16 4 4 11 1 1 2 6 6 12 8 8 12 10 10 11 3 3 8 1 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 9 6 8 8 7 14 15 14 15 15 9 10 10 5 16 17 16 17 17 11 13 13 2 6 6 12 18 18 12 19 19 11 20 20 8 21 21 119.2762 117.545 123.0741 119.3725 110.3354 112.4607 108.756 109.8046 110.0237 105.3316 120.8165 120.5147 118.6556 111.7766 106.9912 101.9243 112.4293 112.8442 110.2455 119.5353 122.3364 118.1282 115.0245 117.9189 127.0469 119.9802 119.3116 120.7075 120.8783 118.4996 120.6221 119.7186 120.0848 120.196 122.517 121.5115 115.9709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 6 6 6 8 8 8 5 5 8 8 5 5 6 6 4 4 4 14 14 14 15 15 15 4 4 10 10 4 4 9 9 4 4 13 13 4 4 11 11 6 6 18 18 8 8 19 19 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 7 7 7 9 9 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 5 16 17 2 6 7 14 15 7 14 15 9 10 9 10 11 13 11 13 1 16 17 1 16 17 1 16 17 1 2 1 2 12 18 12 18 12 19 12 19 3 21 3 21 11 20 11 20 10 20 10 20 42.2839 -81.199 163.0573 173.4419 -7.6096 33.4633 156.434 -87.3002 -147.5986 -24.628 91.6379 0.2378 178.9003 -178.741 -0.0785 -178.8863 1.2558 0.0332 -179.8247 -54.0231 66.3306 -168.2109 -178.531 -58.1773 67.2812 65.9795 -173.6669 -48.2084 -15.1581 163.648 166.155 -15.0389 0.1768 -179.5253 178.8679 -0.8343 -0.0874 179.8451 179.7765 -0.291 -176.8103 3.467 3.3299 -176.3928 -0.2286 -179.9529 179.4694 -0.255 0.1853 179.9093 -179.7458 -0.0218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4227 LenP2D= 15085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.25D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00496 0.00823 0.01015 0.01409 0.01494 0.01673 0.01768 0.02010 0.02072 0.02090 0.02113 0.02143 0.04068 0.04611 0.05423 0.05680 0.06355 0.07028 0.09032 0.09334 0.11929 0.12680 0.14968 0.15998 0.16003 0.16046 0.20121 0.21336 0.22120 0.22202 0.23490 0.24062 0.24775 0.25122 0.27203 0.28825 0.31785 0.32124 0.32234 0.32659 0.32969 0.33095 0.33318 0.33986 0.34146 0.34766 0.34983 0.35936 0.40605 0.42678 0.44341 0.45385 0.45968 0.46162 0.47040 0.80666 1.01089 RFO step: Lambda=-4.23901191D-07. 1 2 3 0.00195049 0.00000319 0.00000000 0.00000323 0.00000189 0.00000189 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.81462 2.65432 2.35963 2.38332 2.87921 2.69275 2.69643 2.89768 2.08578 2.09445 2.83846 2.67822 2.09187 2.07974 2.68928 2.81313 2.66600 2.06903 2.65875 2.07081 2.06798 2.10756 2.04882 2.04495 2.16926 2.06888 1.91561 1.95883 1.91913 1.89145 1.90918 1.86853 2.12730 2.10758 2.04707 1.94683 1.88731 1.81950 1.93933 1.95555 1.91059 2.09395 2.13208 2.05709 2.07348 2.04854 2.16076 2.10061 2.06182 2.12069 2.11026 2.05185 2.12105 2.08482 2.09745 2.10086 2.15982 2.08846 2.03484 0.84179 -1.29573 2.95546 2.94950 -0.22122 0.54817 2.65253 -1.55281 -2.60871 -0.50435 1.57350 0.05295 3.13970 -3.07427 0.01249 3.13368 -0.02071 -0.02340 3.10540 -0.98207 1.12530 -3.01446 -3.12676 -1.01939 1.12403 1.12493 -3.05088 -0.90746 -0.24559 2.86528 2.94903 -0.22329 0.00673 -3.12328 3.09593 -0.03408 0.01555 -3.13311 -3.11379 0.02073 3.11216 -0.04142 -0.04196 3.08764 -0.01498 3.13694 3.11463 -0.01663 0.00387 3.13511 -3.13038 0.00086 0.00003 0.00023 0.00009 -0.00007 0.00004 0.00000 0.00002 0.00002 0.00002 -0.00002 0.00012 0.00006 0.00001 0.00000 0.00002 0.00020 0.00002 0.00001 0.00011 -0.00001 0.00001 0.00012 0.00001 0.00007 -0.00007 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00008 -0.00008 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00006 0.00002 -0.00008 0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00003 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 -0.00012 -0.00022 -0.00038 0.00012 0.00008 0.00022 -0.00018 0.00002 0.00005 0.00002 0.00007 0.00000 -0.00007 -0.00006 0.00016 -0.00001 -0.00001 0.00004 0.00001 0.00002 0.00000 -0.00030 0.00035 -0.00042 0.00009 -0.00003 -0.00033 0.00037 0.00008 0.00014 -0.00022 0.00002 -0.00015 0.00011 -0.00043 0.00017 -0.00009 -0.00003 0.00029 0.00010 -0.00006 0.00008 -0.00003 0.00040 -0.00032 -0.00009 0.00009 0.00004 -0.00013 0.00001 0.00015 -0.00016 0.00002 0.00002 -0.00005 0.00000 0.00025 -0.00026 0.00313 0.00333 0.00318 -0.00312 -0.00356 -0.00218 -0.00232 -0.00256 -0.00154 -0.00168 -0.00192 0.00183 0.00116 0.00124 0.00056 -0.00121 -0.00166 -0.00056 -0.00101 0.00004 -0.00006 0.00025 0.00042 0.00032 0.00063 0.00057 0.00047 0.00078 0.00118 0.00073 0.00184 0.00139 -0.00017 -0.00010 -0.00082 -0.00075 0.00017 0.00012 0.00060 0.00055 -0.00194 -0.00220 -0.00238 -0.00264 -0.00023 -0.00004 -0.00030 -0.00011 0.00023 0.00004 0.00028 0.00009 -0.00006 0.00051 0.00017 0.00007 0.00011 -0.00007 -0.00013 0.00011 0.00010 -0.00011 0.00036 0.00007 0.00000 0.00003 0.00002 0.00051 -0.00001 0.00005 0.00022 -0.00003 0.00000 0.00037 -0.00011 0.00041 -0.00033 -0.00008 0.00000 -0.00039 0.00015 0.00002 0.00005 0.00019 0.00002 0.00006 -0.00009 0.00031 -0.00003 0.00028 -0.00027 -0.00006 -0.00019 0.00014 -0.00021 0.00007 0.00010 -0.00018 0.00007 0.00004 -0.00002 -0.00002 -0.00006 0.00010 -0.00004 -0.00010 0.00002 0.00008 0.00030 0.00008 -0.00038 0.00062 0.00078 0.00088 -0.00092 -0.00121 -0.00127 -0.00150 -0.00142 -0.00101 -0.00124 -0.00116 0.00054 0.00019 0.00031 -0.00005 -0.00018 0.00013 0.00008 0.00040 0.00072 0.00071 0.00021 0.00119 0.00117 0.00067 0.00093 0.00091 0.00042 0.00075 0.00045 0.00109 0.00079 0.00003 0.00003 -0.00031 -0.00031 -0.00010 0.00006 -0.00040 -0.00024 0.00076 0.00084 0.00107 0.00115 -0.00004 -0.00018 -0.00004 -0.00018 0.00008 0.00022 -0.00009 0.00005 0.00020 0.00039 -0.00005 -0.00031 0.00023 0.00001 0.00009 -0.00007 0.00012 -0.00006 0.00038 0.00014 0.00000 -0.00004 -0.00005 0.00067 -0.00002 0.00004 0.00026 -0.00002 0.00002 0.00036 -0.00041 0.00075 -0.00075 0.00001 -0.00003 -0.00072 0.00052 0.00010 0.00018 -0.00004 0.00003 -0.00010 0.00002 -0.00013 0.00014 0.00019 -0.00030 0.00022 -0.00009 0.00008 -0.00012 0.00004 0.00050 -0.00051 -0.00002 0.00012 0.00002 -0.00015 -0.00005 0.00025 -0.00020 -0.00008 0.00004 0.00004 0.00030 0.00033 -0.00064 0.00374 0.00411 0.00406 -0.00404 -0.00477 -0.00345 -0.00382 -0.00398 -0.00255 -0.00292 -0.00309 0.00238 0.00135 0.00154 0.00051 -0.00139 -0.00153 -0.00048 -0.00061 0.00076 0.00064 0.00046 0.00161 0.00149 0.00131 0.00150 0.00138 0.00120 0.00194 0.00118 0.00294 0.00218 -0.00014 -0.00008 -0.00112 -0.00106 0.00007 0.00018 0.00020 0.00031 -0.00118 -0.00136 -0.00131 -0.00149 -0.00027 -0.00022 -0.00034 -0.00029 0.00031 0.00026 0.00019 0.00014 2.81482 2.65470 2.35958 2.38301 2.87944 2.69276 2.69652 2.89762 2.08590 2.09439 2.83885 2.67836 2.09187 2.07970 2.68924 2.81380 2.66598 2.06907 2.65901 2.07080 2.06800 2.10793 2.04840 2.04570 2.16851 2.06889 1.91559 1.95811 1.91965 1.89155 1.90936 1.86849 2.12733 2.10749 2.04708 1.94670 1.88745 1.81969 1.93903 1.95577 1.91050 2.09403 2.13196 2.05713 2.07399 2.04804 2.16075 2.10074 2.06184 2.12054 2.11021 2.05210 2.12085 2.08474 2.09749 2.10090 2.16012 2.08879 2.03421 0.84553 -1.29162 2.95952 2.94547 -0.22599 0.54472 2.64871 -1.55679 -2.61126 -0.50727 1.57041 0.05533 3.14105 -3.07272 0.01300 3.13228 -0.02223 -0.02388 3.10479 -0.98131 1.12595 -3.01400 -3.12515 -1.01790 1.12534 1.12643 -3.04950 -0.90626 -0.24365 2.86646 2.95197 -0.22111 0.00659 -3.12335 3.09481 -0.03514 0.01563 -3.13292 -3.11359 0.02105 3.11099 -0.04278 -0.04327 3.08615 -0.01525 3.13672 3.11429 -0.01691 0.00417 3.13536 -3.13019 0.00100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000043 0.009936 0.001950 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.905608e-07 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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 13 7 9 9 13 5 6 8 7 14 15 9 10 16 17 11 13 12 18 12 19 20 21 1.4894 1.4046 1.2487 1.2612 1.5236 1.4249 1.4269 1.5334 1.1037 1.1083 1.5021 1.4173 1.107 1.1005 1.4231 1.4886 1.4108 1.0949 1.407 1.0958 1.0943 1.1153 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 7 5 5 6 4 4 4 7 7 14 4 4 9 1 1 1 5 5 16 4 4 11 1 1 2 6 6 12 8 8 12 10 10 11 3 3 8 1 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 9 6 8 8 7 14 15 14 15 15 9 10 10 5 16 17 16 17 17 11 13 13 2 6 6 12 18 18 12 19 19 11 20 20 8 21 21 117.3885 117.167 124.2893 118.5381 109.7566 112.2325 109.958 108.3721 109.3877 107.059 121.8853 120.7557 117.2883 111.545 108.135 104.2495 111.1156 112.0445 109.4687 119.9745 122.1593 117.8623 118.8017 117.3729 123.8027 120.3562 118.1336 121.5068 120.9092 117.5626 121.5269 119.4514 120.1753 120.3707 123.7485 119.6601 116.588 -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 = 0.0|-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|-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 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 9 9 9 7 7 6 6 6 8 8 8 5 5 8 8 5 5 6 6 4 4 4 14 14 14 15 15 15 4 4 10 10 4 4 9 9 4 4 13 13 4 4 11 11 6 6 18 18 8 8 19 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 7 7 7 9 9 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 5 16 17 2 6 7 14 15 7 14 15 9 10 9 10 11 13 11 13 1 16 17 1 16 17 1 16 17 1 2 1 2 12 18 12 18 12 19 12 19 3 21 3 21 11 20 11 20 10 20 10 48.2309 -74.2399 169.3352 168.9942 -12.6751 31.4077 151.9788 -88.9692 -149.4683 -28.8972 90.1548 3.0336 179.8916 -176.1425 0.7154 179.5465 -1.1864 -1.3406 177.9265 -56.2684 64.4751 -172.7161 -179.1501 -58.4067 64.4021 64.454 -174.8025 -51.9938 -14.0712 164.1684 168.967 -12.7934 0.3859 -178.9506 177.384 -1.9524 0.8911 -179.5139 -178.4071 1.1879 178.3137 -2.3731 -2.4044 176.9088 -0.8583 179.7337 178.4554 -0.9527 0.2215 179.6283 -179.3573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:12,11,10,5,7,13,8,4,6,9,3,2,1/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:21OO1O1C3CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s5;s4;s1s2s6;s6;s8;s10s11;s3s8;s5;s5;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.191402 0.000000 6.422501 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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 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 C 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 1.13236 0.85928 0.95315 0.87263 1.17520 1.00881 1.25481 0.36615 0.14416 0.43962 1.13246 0.85919 0.97487 0.84055 1.17151 1.22290 1.01147 0.27873 0.35744 0.34521 1.13248 0.85918 0.97784 0.84162 1.11772 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2.4032 -106.3715 -61.0045 -73.7911 6.4360 0.7661 -0.9777 -25.9825 19.3846 6.5979 6.4360 0.7661 -0.9777 -5.8253 6.9102 -4.2743 5.4214 7.6240 -12.8723 -4.8354 -4.3592 -5.5963 0.7965 -2478.6165 -842.9787 -106.6707 74.1586 -45.0761 3.9724 -0.0999 -30.6746 10.4825 -467.5431 -330.2962 -184.3320 0.8217 -7.5321 -10.2063 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:12,11,10,5,7,13,8,4,6,9,3,2,1/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:21OO1O1C3CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s5;s4;s1s2s6;s6;s8;s10s11;s3s8;s5;s5;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285177 0.000000 6.554261 7.285211 0.000000 2.916354 3.695281 3.713044 0.000000 2.499424 4.143809 4.338104 1.523611 0.000000 2.483776 2.429441 4.878390 1.424943 2.516825 0.000000 1.489434 3.609776 5.712113 2.500423 1.533388 2.795831 0.000000 4.340700 4.865228 2.427497 1.426890 2.609017 2.451368 3.808131 0.000000 1.404604 1.248662 6.241924 2.558859 2.915950 1.502051 2.473079 3.846878 0.000000 3.748730 2.866469 5.098546 2.470734 3.836493 1.417252 4.177582 2.831647 2.493335 0.000000 5.159857 5.083138 2.862470 2.467854 3.896845 2.818866 4.906211 1.423108 4.318487 2.433460 0.000000 4.931923 4.269984 4.269195 2.858933 4.380435 2.453538 5.060880 2.462065 3.802190 1.410786 1.406952 0.000000 5.324439 6.209480 1.261198 2.552121 3.077727 3.836463 4.470054 1.488646 5.108477 4.318719 2.494286 3.799967 0.000000 3.437272 5.189041 3.949701 2.193682 1.103749 3.414013 2.153237 2.803611 3.945512 4.624220 4.195924 4.939049 2.759308 0.000000 2.785167 4.356092 4.679976 2.168545 1.108334 3.026607 2.169797 3.130978 3.249094 4.313550 4.390313 4.871177 3.460042 1.778878 0.000000 2.114277 3.926426 5.792157 2.799133 2.190810 3.020561 1.106969 3.947131 2.846127 4.238800 4.932186 5.057804 4.625665 2.495778 3.098415 0.000000 2.058296 4.341255 6.414127 3.472383 2.197559 3.843286 1.100549 4.723612 3.331526 5.241748 5.912660 6.132597 5.174752 2.545289 2.485273 1.802407 0.000000 4.029761 2.518398 6.175892 3.447216 4.677963 2.161190 4.760437 3.925912 2.648333 1.094885 3.437011 2.191701 5.413086 5.544466 5.103089 4.798940 5.784639 0.000000 6.226915 6.160795 2.494670 3.443651 4.766248 3.914195 5.874041 2.160850 5.414011 3.438711 1.095828 2.189232 2.648503 4.893700 5.221689 5.863117 6.845090 4.363806 0.000000 5.890743 4.930187 4.925127 3.953260 5.474523 3.445471 6.111096 3.454086 4.669752 2.177132 2.175765 1.094328 4.669454 6.017955 5.944701 6.057552 7.191064 2.533111 2.533263 0.000000 5.137906 6.394532 2.055859 2.755745 2.676668 4.170496 4.093463 2.223974 5.215109 4.947911 3.481569 4.678417 1.115274 2.081374 2.948870 4.351040 4.596339 6.021347 3.754052 5.629291 0.000000 1.4360804 0.6136427 0.4385250 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4218 LenP2D= 15014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.54D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -610.530169531205 -610.589588276749 -0.059418745544 -610.659629263678 -0.070040986929 -610.277375332936 0.382253930742 -610.725359463805 -0.447984130868 -610.754209843757 -0.028850379952 -610.756063248778 -0.001853405022 -610.756143305791 -0.000080057013 -610.756155917380 -0.000012611589 -610.756158307254 -0.000002389875 -610.756132892856 0.000025414399 -610.756132950900 -0.000000058045 -610.756132989855 -0.000000038954 -610.756133046918 -0.000000057063 -610.756133057549 -0.000000010631 -610.756133057824 -0.000000000275 -610.756133057856 -0.000000000032 -610.756133057873 -0.000000000017 -610.756133058 18 6.086429596555e+02 -2.924497543249e+03 9.560311291782e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.85187252e-01 -5.67292836e-01 -3.20336981e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.007956697 -0.004192256 0.004210137 -0.044029830 0.054653115 0.010323187 0.070998138 0.014993656 0.002399003 -0.000946100 -0.005806577 -0.001906034 0.002587269 -0.015422439 0.007179458 -0.002976533 -0.000042955 -0.001232426 0.000048949 -0.015240012 -0.002356586 0.005636046 -0.002414300 0.000449225 0.026089870 -0.031731635 -0.006164108 -0.009822629 0.008867037 -0.000938985 0.012809600 0.005506303 -0.000237319 0.003616120 0.009815330 -0.000696379 -0.059353015 -0.007727500 -0.002148419 -0.005057134 0.002249221 -0.000796379 -0.001980884 -0.000280838 -0.003992569 0.004178662 -0.003384131 -0.001222530 0.007408983 -0.001031937 -0.003808460 -0.000742242 -0.001535708 0.000302431 -0.000572936 -0.001573234 0.000014260 0.000740113 0.002841037 -0.000330159 -0.000675752 -0.008542177 0.000952649 0.070998138 0.016454062 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -610.767576188276 -610.767651290859 -0.000075102582 -610.767645328068 0.000005962791 -610.767652778111 -0.000007450043 -610.767668204070 -0.000015425959 -610.767667753541 0.000000450529 -610.767668368683 -0.000000615142 -610.767668368200 0.000000000483 -610.767668403175 -0.000000034975 -610.767668404482 -0.000000001307 -610.767668404516 -0.000000000035 -610.767668404529 -0.000000000013 -610.767668404518 0.000000000011 -610.767668405 13 6.079131562739e+02 -2.904376473101e+03 9.464333081021e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 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 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 -18.815032 -18.780631 -18.766904 -10.041503 -10.003972 -9.982145 -9.965967 -9.952686 -9.948542 -9.944110 -9.944091 -9.942513 -9.938766 -1.014377 -0.970500 -0.945324 -0.823666 -0.755102 -0.730714 -0.705162 -0.628845 -0.615490 -0.595185 -0.544813 -0.508857 -0.495107 -0.472681 -0.465038 -0.441800 -0.428055 -0.404996 -0.404598 -0.394276 -0.388234 -0.383508 -0.375361 -0.365503 -0.352106 -0.337966 -0.332999 -0.301139 -0.266978 -0.260173 -0.257483 -0.236666 -0.223506 -0.126119 -0.102041 -0.046069 -0.002141 0.031039 0.058136 0.066520 0.084366 0.098249 0.110596 0.120303 0.126861 0.133143 0.143453 0.148515 0.155578 0.163712 0.182426 0.193365 0.208728 0.213919 0.229249 0.235994 0.244727 0.249080 0.269543 0.280943 0.287630 0.290398 0.305332 0.313418 0.318774 0.335354 0.336525 0.349320 0.351555 0.359484 0.369402 0.371377 0.384593 0.385569 0.428297 0.432950 0.435791 0.454592 0.459281 0.470339 0.494117 0.500217 0.539892 0.545714 0.556387 0.594169 0.615854 0.650744 0.674266 0.685816 0.707195 0.709214 0.721734 0.759097 0.784936 0.820105 0.832262 0.860799 0.874823 0.897109 0.903079 0.914220 0.933137 0.960435 0.983419 1.000056 1.046867 1.056457 1.103335 1.119732 1.149229 1.192354 1.202899 1.254400 1.260050 1.305132 1.428417 1.634990 1.661212 1.739349 22.243056 22.464821 22.490985 22.501738 22.553241 22.577054 22.615530 22.654772 22.694501 22.763741 41.490828 41.512098 41.552487 29.115588 29.117358 29.116897 15.956178 15.955228 15.958799 15.954270 15.952792 15.953020 15.955360 15.954499 15.954235 15.955208 2.487139 2.661540 2.732792 1.533097 1.553419 1.695828 1.679227 1.663087 1.525749 1.710329 1.514563 1.662572 1.262388 1.542147 1.234365 1.328209 1.402829 1.474433 1.358614 1.501275 1.720695 1.939869 1.831165 1.449255 1.711359 1.524581 1.445129 2.135949 1.977737 1.409381 1.705447 2.396157 2.286823 1.720430 1.839447 1.666951 2.053369 2.249990 1.340909 1.327793 1.554524 1.298831 1.421898 1.278278 1.377949 1.267592 1.993323 1.459601 1.429716 1.489875 2.040306 1.047574 1.672920 1.519583 1.484861 1.349350 1.398458 1.429805 1.500320 1.530985 1.356791 1.648366 2.202342 2.161856 1.954256 1.652632 1.688921 2.081261 2.311170 1.536801 1.487598 1.566957 2.066549 1.894763 2.281733 1.902550 2.276155 1.881666 1.982126 2.032635 3.049801 2.186119 1.606761 1.715830 2.766907 3.259355 2.274366 2.380929 2.414540 2.637461 2.576809 2.657287 2.148105 2.579498 2.616432 2.651441 2.739003 2.858856 2.777609 2.769504 2.619181 2.798857 2.946501 2.970997 2.891131 2.924124 2.764604 2.678641 2.921741 2.787601 2.661990 2.994398 3.067397 2.716057 2.752149 2.799216 2.915893 5.001840 5.062095 5.380731 57.413433 57.402274 57.403284 57.404051 57.399589 57.406378 57.387377 57.398353 57.398132 57.386602 105.848970 105.844143 105.839958 6.079131562739D+02 PT910.200S 2017-10-23T01:37:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C C C C C H H H H H H H H -0.206179 -0.194335 -0.163377 0.302118 -0.553805 0.062611 -0.326739 0.162350 0.151770 -0.361276 -0.349331 -0.221011 -0.206947 0.220182 0.253937 0.221130 0.233829 0.280882 0.279255 0.248445 0.166492 0.00000 -9.98214 -9.96597 -9.95269 -9.94854 -9.94411 -9.94409 -9.94251 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1.73935 22.24306 22.46482 22.49098 22.50174 22.55324 22.57705 22.61553 22.65477 22.69450 22.76374 41.49083 41.51210 41.55249 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 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 -18.81503 -18.78063 -18.76690 -10.04150 -10.00397 -9.98214 -9.96597 -9.95269 -9.94854 -9.94411 -9.94409 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1.66121 1.73935 22.24306 22.46482 22.49098 22.50174 22.55324 22.57705 22.61553 22.65477 22.69450 22.76374 41.49083 41.51210 41.55249 0.58054 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09697 0.00005 0.07806 0.01700 0.02467 -0.01317 0.00983 0.00079 0.01805 -0.02145 -0.01510 0.02845 0.00538 -0.00403 0.00954 0.00995 -0.01142 0.00120 0.00940 -0.01603 -0.00031 0.00865 -0.00288 -0.00428 0.01768 0.00261 0.00347 0.03644 -0.00041 -0.00264 -0.00133 -0.01075 0.00244 0.00028 -0.00274 -0.00081 0.01126 -0.05726 -0.00067 -0.01140 -0.00244 0.00042 0.00280 -0.00043 0.01504 0.00388 0.02400 -0.00929 -0.00836 -0.00383 -0.00710 0.00430 0.00447 -0.01425 0.00589 -0.00551 -0.00296 0.01542 0.00421 -0.00530 -0.00171 0.00221 0.01790 -0.00082 -0.00320 0.00311 0.00626 -0.00117 -0.00286 -0.00388 -0.00082 0.00067 -0.00109 -0.00340 -0.00723 0.01510 -0.00651 -0.00656 0.00129 -0.01021 0.00496 -0.00957 0.00000 -0.00132 0.00506 0.00136 -0.00642 -0.00517 0.00895 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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 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 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 C 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 1.13243 0.85924 0.95578 0.88737 1.17191 0.99618 1.24080 0.37245 0.15938 0.43742 1.13255 0.85913 0.97823 0.86213 1.18294 1.17824 1.00881 0.31488 0.34707 0.35954 1.13257 0.85911 0.98071 0.86542 1.08262 1.32610 0.94385 0.22513 0.43544 0.34943 1.17442 0.81375 0.75460 0.44080 0.92407 0.90335 0.73752 -0.12740 -0.09171 0.18130 1.17419 0.81420 0.72060 0.66652 0.89202 0.88335 0.92595 0.12783 0.12916 0.20761 1.17431 0.81388 0.74960 0.47611 0.88777 0.92782 0.80570 -0.03098 -0.10309 0.24217 1.17442 0.81417 0.74689 0.63254 0.79961 0.85288 0.92927 0.07273 0.14031 0.15977 1.17434 0.81386 0.75090 0.47807 0.90742 0.91314 0.79389 -0.16618 -0.08814 0.23439 1.17457 0.81389 0.79995 0.23870 0.91350 0.80055 0.74381 0.13493 0.05979 0.15948 1.17443 0.81396 0.76019 0.57714 0.95198 0.93137 0.71024 0.10629 0.11612 0.20524 1.17443 0.81397 0.75983 0.56705 0.96933 0.91299 0.71106 0.16690 0.06392 0.20497 1.17439 0.81414 0.75495 0.53839 0.91389 0.94638 0.75434 -0.04723 0.13797 0.23687 1.17461 0.81389 0.79139 0.51160 0.86656 0.95719 0.66740 0.07191 0.17743 0.17719 0.50979 0.26615 0.50595 0.23586 0.51231 0.26558 0.51412 0.24677 0.50876 0.20728 0.50828 0.20980 0.51367 0.23971 0.51573 0.30982 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C C C C C H H H H H H H H -0.212955 -0.223513 -0.200377 0.289313 -0.541447 0.056718 -0.322603 0.188319 0.160818 -0.346964 -0.344458 -0.224088 -0.209174 0.224059 0.258195 0.222113 0.239108 0.283953 0.281917 0.246615 0.174455 0.00000 5.48560822e-01 -6.64617547e-01 -3.68091579e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3943 -1.6893 -0.9356 2.3818 -108.1528 -60.5743 -74.1918 7.4098 1.6968 -0.8671 -27.1798 20.3987 6.7811 7.4098 1.6968 -0.8671 -14.7023 2.8037 -5.5892 5.7287 7.2580 -13.9286 -5.0002 -5.0508 -6.9363 -0.2782 -2579.5235 -850.6192 -109.2855 86.7983 -33.3287 12.2405 2.8925 -26.9321 13.5915 -483.9965 -341.4799 -187.2009 2.3099 -4.1076 -9.0324 0 -610.7676684 4.579E-9 7.361E-5 -20.2075248,15.1659074,5.0416174,5.5090257,1.2615507,-0.6446915 C01 [X(C10H8O3)] 0.5485608 -0.6646175 -0.3680916 @ 0.000012795 -0.000211827 0.000041709 -0.000041290 0.000096822 -0.000020269 -0.000068838 -0.000042472 0.000004614 -0.000069931 0.000041015 -0.000016015 0.000004479 -0.000072857 0.000052389 0.000120446 -0.000030314 -0.000048650 -0.000074001 0.000024604 0.000007015 -0.000179904 0.000068658 0.000004625 -0.000093564 0.000158893 0.000033710 0.000014396 0.000016193 0.000010059 0.000108220 -0.000097409 0.000016190 -0.000050160 0.000103527 -0.000001374 0.000323435 0.000037667 0.000006151 0.000027719 0.000016158 -0.000033207 0.000011449 -0.000022819 -0.000027922 0.000024377 -0.000009916 -0.000008000 0.000009533 -0.000002251 -0.000033726 0.000003538 0.000014792 0.000000816 -0.000008019 0.000012169 0.000003173 0.000008294 0.000004715 -0.000000475 -0.000082974 -0.000105347 0.000009187 168.10519999999997 AuxInfo=1/0/N:12,11,10,5,7,13,8,4,6,9,3,2,1/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:21OO1O1C3CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s5;s4;s1s2s6;s6;s8;s10s11;s3s8;s5;s5;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000191120 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H8O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:12,11,10,5,7,13,8,4,6,9,3,2,1/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:21OO1O1C3CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s5;s4;s1s2s6;s6;s8;s10s11;s3s8;s5;s5;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13154.inp" -scrdir="/scratch/" chk=000191120-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 000191120 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000321 0.000076 0.008665 0.002521 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.505954e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 739.2623401009 146 344 146 46 46 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 21 21 21 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 0 168.10519999999997 AuxInfo=1/0/N:12,11,10,5,7,13,8,4,6,9,3,2,1/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:21OO1O1C3CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s5;s4;s1s2s6;s6;s8;s10s11;s3s8;s5;s5;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285177 0.000000 6.554261 7.285212 0.000000 2.916354 3.695282 3.713044 0.000000 2.499424 4.143809 4.338105 1.523611 0.000000 2.483776 2.429442 4.878390 1.424943 2.516825 0.000000 1.489435 3.609777 5.712113 2.500423 1.533387 2.795832 0.000000 4.340700 4.865229 2.427497 1.426889 2.609018 2.451368 3.808130 0.000000 1.404604 1.248663 6.241924 2.558859 2.915950 1.502051 2.473080 3.846877 0.000000 3.748730 2.866469 5.098546 2.470734 3.836493 1.417252 4.177582 2.831647 2.493334 0.000000 5.159857 5.083138 2.862470 2.467854 3.896845 2.818866 4.906211 1.423108 4.318487 2.433460 0.000000 4.931923 4.269984 4.269195 2.858933 4.380435 2.453538 5.060881 2.462066 3.802189 1.410785 1.406952 0.000000 5.324439 6.209480 1.261198 2.552121 3.077727 3.836463 4.470054 1.488646 5.108477 4.318718 2.494286 3.799967 0.000000 3.437272 5.189041 3.949701 2.193681 1.103749 3.414013 2.153237 2.803612 3.945511 4.624220 4.195924 4.939049 2.759308 0.000000 2.785168 4.356092 4.679977 2.168545 1.108334 3.026607 2.169796 3.130978 3.249093 4.313549 4.390313 4.871177 3.460041 1.778877 0.000000 2.114277 3.926425 5.792157 2.799132 2.190809 3.020560 1.106970 3.947130 2.846127 4.238800 4.932186 5.057804 4.625664 2.495778 3.098415 0.000000 2.058296 4.341255 6.414128 3.472383 2.197559 3.843286 1.100549 4.723612 3.331526 5.241748 5.912660 6.132597 5.174752 2.545288 2.485273 1.802407 0.000000 4.029760 2.518398 6.175893 3.447216 4.677963 2.161190 4.760437 3.925912 2.648332 1.094885 3.437012 2.191701 5.413086 5.544465 5.103089 4.798939 5.784638 0.000000 6.226915 6.160795 2.494670 3.443651 4.766248 3.914194 5.874041 2.160850 5.414011 3.438711 1.095827 2.189232 2.648504 4.893700 5.221689 5.863117 6.845090 4.363806 0.000000 5.890742 4.930187 4.925127 3.953260 5.474523 3.445470 6.111096 3.454086 4.669751 2.177131 2.175765 1.094327 4.669454 6.017954 5.944701 6.057551 7.191064 2.533111 2.533263 0.000000 5.137906 6.394532 2.055859 2.755744 2.676668 4.170496 4.093462 2.223974 5.215109 4.947911 3.481569 4.678418 1.115273 2.081374 2.948870 4.351040 4.596339 6.021347 3.754052 5.629290 0.000000 C10H8O3 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 0 168.10519999999997 AuxInfo=1/0/N:12,11,10,5,7,13,8,4,6,9,3,2,1/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.1,12.1/rA:21OO1O1C3CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s5;s4;s1s2s6;s6;s8;s10s11;s3s8;s5;s5;s7;s7;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4360804 0.6136428 0.4385250 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= 4465 NPrTT= 23302 LenC2= 4218 LenP2D= 15014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.54D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -610.540887731310 -610.588932967189 -0.048045235879 -610.653179849804 -0.064246882615 -610.249497384767 0.403682465036 -610.739650225135 -0.490152840368 -610.763917960648 -0.024267735512 -610.767459957001 -0.003541996354 -610.767648541804 -0.000188584802 -610.767672148224 -0.000023606421 -610.767675766532 -0.000003618308 -610.767678708709 -0.000002942176 -610.767678623019 0.000000085690 -610.767678808886 -0.000000185867 -610.767678831483 -0.000000022597 -610.767678853212 -0.000000021729 -610.767678853652 -0.000000000441 -610.767678853676 -0.000000000024 -610.767678853682 -0.000000000006 -610.767678854 18 6.079131058558e+02 -2.904376433860e+03 9.464333090495e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177111. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.97D-15 1.52D-09 XBig12= 4.16D+02 1.06D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.97D-15 1.52D-09 XBig12= 1.31D+02 1.80D+00. 63 vectors produced by pass 2 Test12= 6.97D-15 1.52D-09 XBig12= 5.42D-01 8.58D-02. 63 vectors produced by pass 3 Test12= 6.97D-15 1.52D-09 XBig12= 4.68D-04 2.51D-03. 50 vectors produced by pass 4 Test12= 6.97D-15 1.52D-09 XBig12= 1.22D-07 3.33D-05. 9 vectors produced by pass 5 Test12= 6.97D-15 1.52D-09 XBig12= 6.39D-12 2.61D-07. 2 vectors produced by pass 6 Test12= 6.97D-15 1.52D-09 XBig12= 1.21D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 313 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.250 5.927 132.245 -1.583 2.215 54.851 333.493 34.378 270.155 -9.048 5.192 86.460 (Enter /mnt/data/applications/G09/g09/l716.exe) PT822.700S 2017-10-23T01:41:22.000+02:00 -18.81503 -18.78063 -18.76690 -10.04150 -10.00397 -9.98214 -9.96597 -9.95269 -9.94854 -9.94411 -9.94409 -9.94251 -9.93877 -1.01437 -0.97050 -0.94532 -0.82367 -0.75510 -0.73072 -0.70516 -0.62884 -0.61549 -0.59519 -0.54481 -0.50886 -0.49511 -0.47268 -0.46504 -0.44180 -0.42805 -0.40499 -0.40460 -0.39428 -0.38823 -0.38351 -0.37536 -0.36550 -0.35211 -0.33797 -0.33300 -0.30114 -0.26698 -0.26017 -0.25748 -0.23666 -0.22351 -0.12612 -0.10204 -0.04607 -0.00214 0.03104 0.05813 0.06652 0.08437 0.09825 0.11059 0.12030 0.12686 0.13314 0.14345 0.14851 0.15558 0.16371 0.18243 0.19336 0.20872 0.21392 0.22925 0.23599 0.24472 0.24907 0.26955 0.28094 0.28763 0.29039 0.30533 0.31342 0.31877 0.33535 0.33652 0.34933 0.35155 0.35948 0.36940 0.37138 0.38459 0.38556 0.42830 0.43294 0.43579 0.45458 0.45928 0.47034 0.49412 0.50022 0.53988 0.54572 0.55639 0.59417 0.61586 0.65075 0.67427 0.68581 0.70720 0.70921 0.72174 0.75911 0.78494 0.82010 0.83227 0.86080 0.87482 0.89710 0.90307 0.91422 0.93313 0.96044 0.98340 1.00005 1.04687 1.05646 1.10333 1.11971 1.14922 1.19235 1.20291 1.25441 1.26005 1.30513 1.42842 1.63499 1.66121 1.73935 22.24305 22.46482 22.49099 22.50174 22.55324 22.57705 22.61553 22.65477 22.69450 22.76374 41.49083 41.51210 41.55249 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 O O O C C C C C C C C C C H H H H H H H H -0.212935 -0.223523 -0.200379 0.289320 -0.541373 0.056600 -0.322726 0.188294 0.160895 -0.346965 -0.344422 -0.224096 -0.209159 0.224065 0.258197 0.222141 0.239118 0.283964 0.281906 0.246622 0.174457 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 C C C C C C C C C C -0.212935 -0.223523 -0.200379 0.289320 -0.059111 0.056600 0.138533 0.188294 0.160895 -0.063001 -0.062516 0.022526 -0.034702 0.00000 -5.14941911e-01 -6.72208323e-01 4.01241842e-01 1.54249762e+02 5.92684737e+00 1.32245081e+02 -1.58292502e+00 2.21471928e+00 5.48508197e+01 -3.1059 -0.0009 -0.0008 -0.0008 2.0990 11.9083 68.1181 95.5666 132.7874 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 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 68.1169 95.5619 132.7869 184.0425 195.5525 219.2450 291.6758 306.5845 345.7403 427.4985 468.7028 473.5913 492.5019 515.0382 583.1226 622.3000 686.6676 720.0028 749.4909 788.6181 834.6524 841.8575 917.9862 931.2508 960.6158 986.9281 1016.8888 1019.3740 1047.5382 1072.8149 1081.8916 1177.5231 1192.7141 1200.7843 1222.3509 1248.3242 1259.3017 1329.2025 1372.8410 1374.3225 1406.0056 1438.4273 1449.4776 1451.9190 1476.7112 1579.2545 1588.4595 1613.0595 1648.1122 2914.2838 2988.2205 3008.7885 3066.8392 3110.1574 3142.9651 3155.4367 3172.4554 8.1019 4.4075 3.0456 4.7664 5.9630 2.6068 2.6801 4.9292 10.4358 4.2052 4.4311 5.6868 4.1062 4.8951 7.3988 2.7361 6.1841 6.0632 2.6705 3.3790 1.7394 3.9385 4.0722 2.5429 1.5658 1.5630 1.7457 1.9758 3.0554 2.2221 2.6890 1.1617 1.2959 1.7894 1.6533 4.9235 1.4306 1.5928 1.8817 1.5845 2.1712 1.5101 1.7113 2.4252 1.1040 7.2173 6.8209 7.0885 11.6366 1.0844 1.0665 1.0648 1.0946 1.1014 1.0874 1.0918 1.0994 0.0221 0.0237 0.0316 0.0951 0.1344 0.0738 0.1343 0.2730 0.7350 0.4528 0.5735 0.7515 0.5868 0.7651 1.4823 0.6243 1.7180 1.8519 0.8838 1.2381 0.7139 1.6446 2.0218 1.2993 0.8513 0.8969 1.0635 1.2097 1.9754 1.5068 1.8544 0.9490 1.0861 1.5201 1.4554 4.5204 1.3367 1.6580 2.0895 1.7633 2.5289 1.8409 2.1184 3.0122 1.4184 10.6055 10.1401 10.8669 18.6230 5.4264 5.6109 5.6794 6.0657 6.2774 6.3290 6.4050 6.5192 13.0722 1.4334 2.2736 2.2750 6.6571 11.7314 2.6825 8.5521 1.6252 6.5594 6.2267 1.5902 5.6231 0.7303 4.2563 13.1812 11.1523 17.6478 28.6103 7.0319 28.8643 7.2835 31.4669 28.5726 2.8371 2.3298 9.6652 21.5138 103.0535 31.5800 20.2711 2.9134 10.9140 7.4156 19.9006 138.0961 59.4251 9.8982 0.1538 10.6649 19.7846 32.2564 3.8484 8.4861 13.6196 66.6719 35.2184 222.3848 214.6547 90.3079 11.2021 40.0266 20.3562 21.8532 0.7398 1.7936 11.5405 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.06 0.06 0.03 0.37 0.00 -0.03 0.40 0.00 0.01 -0.14 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