Gaussian 09 GINC-KIMIK2025 CBGUSER 000138510 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.14019999999994 0 1 AuxInfo=1/0/N:13,12,11,10,9,8,6,7,4,5,2,3,1/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:19SO1O1O1O1NNC3C3C3C3C3C3HHHHHH/rB:s1;s1;;;s1;s4s5;s1;s7s8;s8;s9;s10;s11s12;s10;s11;s12;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20496.inp" -scrdir="/scratch/" chk=000138510.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138510 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 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 (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 1 1 1 1 4 5 6 6 7 8 8 9 10 10 11 11 12 12 13 2 3 6 8 7 7 18 19 9 9 10 11 12 14 13 15 13 16 17 1.4543 1.4543 1.7074 1.7524 1.2535 1.2535 1.0272 1.0272 1.4226 1.395 1.3949 1.3948 1.3948 1.0864 1.395 1.0873 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 1 1 18 4 4 5 1 1 9 7 7 8 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 6 8 6 8 8 18 19 19 5 9 9 9 10 10 8 11 11 12 14 14 13 15 15 13 16 16 12 17 17 120.0543 108.9835 108.1483 108.8791 108.2823 100.7705 117.6922 117.6764 113.8709 122.2378 118.8816 118.8806 121.6174 118.3877 119.995 121.316 118.6902 119.9939 120.0112 121.5139 118.4728 120.0054 120.8701 119.1245 119.9916 120.0276 119.9806 120.0029 120.0069 119.9903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 6 6 4 4 5 5 1 1 10 10 1 1 9 9 7 7 8 8 8 8 14 14 9 9 15 15 10 10 16 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 18 19 18 19 18 19 9 10 9 10 9 10 8 11 8 11 7 11 7 11 12 14 12 14 13 15 13 15 13 16 13 16 12 17 12 17 11 17 11 17 -4.7382 137.5729 -137.3773 4.9338 108.8862 -108.8027 -155.7292 24.2481 -24.1734 155.8039 90.0146 -90.0081 -89.9749 89.9878 90.0063 -90.031 -0.0508 179.987 179.9723 0.0101 -179.983 0.5397 -0.0053 -179.4826 -179.973 0.0249 -0.0098 179.9881 0.0004 -179.8754 179.4934 -0.3824 0.0048 179.972 -179.9931 -0.026 -0.0001 -179.9672 179.8758 -0.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 114 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 19 19 19 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= 22868 LenC2= 4187 LenP2D= 14320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.45D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00376 0.00919 0.01432 0.01750 0.02014 0.02124 0.02154 0.02158 0.02160 0.02165 0.02182 0.03618 0.05269 0.08834 0.09525 0.11510 0.12952 0.13315 0.15614 0.15862 0.16001 0.16002 0.16099 0.17856 0.20418 0.21683 0.22018 0.23527 0.25115 0.25156 0.25603 0.28280 0.33059 0.35194 0.35205 0.35272 0.35413 0.39355 0.40559 0.42296 0.42863 0.43216 0.45545 0.45866 0.46473 0.48931 0.52016 0.63742 0.78251 0.81650 0.93966 RFO step: Lambda=-3.00106550D-06. 1 2 3 0.00182781 0.00000495 0.00000000 0.00000486 0.00000135 0.00000135 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 3.07768 3.06286 3.41539 3.63982 2.44005 2.42947 1.94725 1.94478 2.80578 2.66625 2.65102 2.67160 2.67203 2.07122 2.66223 2.06617 2.67022 2.06782 2.06760 2.08174 1.80822 1.83215 2.01543 1.90823 1.78794 1.90364 1.93260 2.04154 2.16387 2.05753 2.06159 2.20305 1.97060 2.10494 2.14334 2.04389 2.09531 2.08413 2.06894 2.13000 2.08588 2.06796 2.12933 2.09838 2.08497 2.09980 2.09756 2.08755 2.09807 0.65472 2.92516 -1.65378 0.61665 2.55720 -1.45555 -3.07944 -0.04097 -0.82671 2.21175 1.31952 -1.92520 -0.31307 2.78967 2.84909 -0.33136 -0.15993 3.02162 3.09206 -0.00957 -3.05104 0.07455 -0.00609 3.11950 -3.08943 0.04423 0.01444 -3.13510 0.01685 -3.13317 -3.10817 0.02500 -0.00371 3.13566 -3.13707 0.00229 -0.01198 3.13185 3.13811 -0.00124 -0.00009 0.00017 -0.00040 0.00050 -0.00038 -0.00028 0.00021 0.00026 -0.00036 0.00022 -0.00009 0.00007 0.00034 0.00002 0.00026 0.00007 0.00021 0.00010 0.00008 0.00003 0.00000 -0.00005 -0.00006 0.00004 0.00002 0.00017 0.00009 -0.00026 0.00028 -0.00019 -0.00008 -0.00007 -0.00006 0.00012 0.00001 0.00006 -0.00007 -0.00002 0.00004 -0.00002 0.00004 0.00004 -0.00008 -0.00005 0.00007 -0.00002 -0.00003 0.00006 -0.00003 0.00012 -0.00003 0.00011 -0.00004 0.00007 -0.00007 -0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00003 -0.00005 -0.00008 -0.00006 -0.00003 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00003 0.00004 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00003 -0.00035 -0.00025 -0.00043 0.00082 -0.00033 -0.00029 0.00030 0.00025 -0.00024 0.00022 0.00020 0.00048 0.00052 -0.00007 0.00042 -0.00005 0.00016 0.00023 0.00019 -0.00012 -0.00052 -0.00006 0.00011 0.00045 0.00016 0.00065 -0.00055 -0.00082 -0.00022 -0.00013 0.00035 0.00029 -0.00033 0.00000 0.00002 0.00021 -0.00026 0.00023 0.00001 -0.00025 0.00034 0.00006 -0.00039 -0.00012 0.00037 -0.00025 -0.00018 0.00039 -0.00022 0.00187 0.00087 0.00240 0.00140 0.00169 0.00069 0.00082 0.00049 0.00092 0.00058 0.00135 0.00101 -0.00034 -0.00085 0.00002 -0.00049 0.00007 0.00058 0.00044 0.00095 -0.00032 -0.00017 -0.00062 -0.00046 -0.00004 0.00046 -0.00052 -0.00003 -0.00013 0.00018 -0.00029 0.00001 -0.00022 -0.00043 -0.00074 -0.00094 0.00055 0.00076 0.00024 0.00045 0.00004 0.00033 -0.00104 0.00255 -0.00029 -0.00045 0.00026 0.00046 -0.00068 0.00007 -0.00055 -0.00025 0.00028 0.00006 0.00013 0.00018 0.00030 0.00005 0.00002 0.00051 0.00091 -0.00054 -0.00053 0.00010 -0.00063 -0.00023 -0.00035 -0.00230 0.00102 -0.00050 -0.00052 -0.00042 -0.00037 0.00073 0.00002 0.00019 -0.00021 -0.00052 0.00046 0.00006 -0.00017 0.00045 -0.00028 0.00000 0.00016 -0.00017 0.00016 0.00007 -0.00023 0.00592 0.00244 0.00484 0.00136 0.00541 0.00193 0.00085 0.00021 0.00118 0.00055 0.00026 -0.00037 -0.00162 -0.00156 -0.00176 -0.00169 -0.00079 -0.00086 -0.00004 -0.00012 0.00008 0.00009 -0.00059 -0.00057 0.00057 0.00075 0.00063 0.00082 0.00077 -0.00020 0.00075 -0.00022 -0.00045 -0.00099 -0.00064 -0.00118 -0.00025 0.00029 0.00072 0.00126 -0.00031 0.00008 -0.00147 0.00337 -0.00062 -0.00073 0.00056 0.00071 -0.00091 0.00029 -0.00034 0.00023 0.00080 -0.00001 0.00055 0.00013 0.00046 0.00028 0.00021 0.00039 0.00038 -0.00060 -0.00042 0.00055 -0.00047 0.00042 -0.00091 -0.00313 0.00080 -0.00063 -0.00017 -0.00012 -0.00070 0.00073 0.00004 0.00041 -0.00047 -0.00029 0.00048 -0.00018 0.00016 0.00051 -0.00066 -0.00012 0.00053 -0.00042 -0.00002 0.00046 -0.00044 0.00779 0.00331 0.00725 0.00277 0.00710 0.00263 0.00167 0.00070 0.00210 0.00113 0.00161 0.00064 -0.00196 -0.00240 -0.00174 -0.00218 -0.00072 -0.00028 0.00040 0.00084 -0.00025 -0.00008 -0.00121 -0.00103 0.00053 0.00121 0.00011 0.00079 0.00064 -0.00002 0.00045 -0.00021 -0.00067 -0.00142 -0.00138 -0.00212 0.00030 0.00104 0.00096 0.00171 3.07737 3.06293 3.41392 3.64319 2.43943 2.42874 1.94781 1.94549 2.80486 2.66654 2.65067 2.67183 2.67282 2.07122 2.66278 2.06629 2.67068 2.06811 2.06781 2.08214 1.80860 1.83155 2.01501 1.90878 1.78746 1.90406 1.93169 2.03842 2.16467 2.05689 2.06142 2.20293 1.96990 2.10567 2.14338 2.04430 2.09484 2.08384 2.06942 2.12981 2.08604 2.06846 2.12866 2.09827 2.08550 2.09938 2.09754 2.08801 2.09763 0.66251 2.92847 -1.64654 0.61942 2.56430 -1.45292 -3.07777 -0.04027 -0.82461 2.21288 1.32113 -1.92456 -0.31503 2.78727 2.84735 -0.33354 -0.16065 3.02134 3.09246 -0.00874 -3.05129 0.07447 -0.00730 3.11847 -3.08889 0.04543 0.01455 -3.13431 0.01749 -3.13320 -3.10771 0.02479 -0.00438 3.13424 -3.13845 0.00017 -0.01168 3.13290 3.13907 0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000501 0.000133 0.008930 0.001827 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.869195e-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 1 1 1 1 4 5 6 6 7 8 8 9 10 10 11 11 12 12 13 2 3 6 8 7 7 18 19 9 9 10 11 12 14 13 15 13 16 17 1.6286 1.6208 1.8073 1.9261 1.2912 1.2856 1.0304 1.0291 1.4848 1.4109 1.4029 1.4137 1.414 1.096 1.4088 1.0934 1.413 1.0942 1.0941 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 2 2 2 3 3 6 1 1 18 4 4 5 1 1 9 7 7 8 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 6 8 6 8 8 18 19 19 5 9 9 9 10 10 8 11 11 12 14 14 13 15 15 13 16 16 12 17 17 119.2751 103.6031 104.9747 115.4755 109.3337 102.4413 109.0705 110.7297 116.9718 123.9805 117.8875 118.1206 126.2255 112.907 120.6043 122.8041 117.1062 120.0523 119.4119 118.5417 122.0399 119.5119 118.4852 122.0013 120.2285 119.4601 120.3096 120.1815 119.6076 120.2108 -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 = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 2 2 3 3 8 8 2 2 3 3 6 6 4 4 5 5 1 1 10 10 1 1 9 9 7 7 8 8 8 8 14 14 9 9 15 15 10 10 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 18 19 18 19 18 19 9 10 9 10 9 10 8 11 8 11 7 11 7 11 12 14 12 14 13 15 13 15 13 16 13 16 12 17 12 17 11 17 11 37.5129 167.5994 -94.7549 35.3317 146.5166 -83.3969 -176.4386 -2.3475 -47.3671 126.724 75.6028 -110.306 -17.9374 159.8363 163.2407 -18.9856 -9.1634 173.1262 177.162 -0.5484 -174.812 4.2713 -0.3489 178.7344 -177.0111 2.534 0.8271 -179.6278 0.9652 -179.5176 -178.0848 1.4324 -0.2125 179.6598 -179.7409 0.1314 -0.6865 179.442 179.8005 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 0 196.14019999999994 AuxInfo=1/0/N:13,12,11,10,9,8,6,7,4,5,2,3,1/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:19SO1O1O1O1NNC3C3C3C3C3C3HHHHHH/rB:s1;s1;;;s1;s4s5;s1;s7s8;s8;s9;s10;s11s12;s10;s11;s12;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.454259 0.000000 1.454264 2.519543 0.000000 3.550325 4.992415 3.137829 0.000000 3.549932 4.735999 2.712279 2.195181 0.000000 1.707431 2.577914 2.576258 3.582143 4.493599 0.000000 3.065646 4.400314 2.646712 1.253527 1.253464 3.672046 0.000000 1.752438 2.602597 2.604774 3.194298 3.194464 2.665462 2.456163 0.000000 2.753225 3.865010 2.994706 2.306023 2.305958 3.475861 1.422595 1.394999 0.000000 2.709486 2.924395 3.840787 4.444126 4.444513 3.434934 3.727199 1.394934 2.416092 0.000000 4.044510 4.987923 4.372354 3.158928 3.159190 4.663697 2.423752 2.415998 1.394842 2.789651 0.000000 4.014976 4.300458 4.990155 4.940899 4.941401 4.633409 4.212331 2.416151 2.789984 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0.00180 0.00055 -0.00097 0.00036 -0.00111 -0.00494 -0.00148 0.00481 -0.00629 0.00503 -0.00089 -0.01193 -0.01396 -0.02204 0.03016 -0.03461 -0.03569 0.02095 0.02931 -0.08724 0.00751 0.01522 0.00873 0.02283 -0.00512 0.06873 -0.01074 -0.01714 -0.01005 -0.04470 0.00182 -0.03335 -0.04572 -0.01080 -0.05020 -0.01319 -0.02020 -0.01400 -0.00977 -0.03482 -0.01601 -0.03796 0.28557 -0.12667 0.54285 0.31453 1.10676 0.41170 0.11661 0.52525 -0.30653 0.87394 -0.48734 0.76796 -0.60257 -0.01052 0.04101 -0.00125 0.05137 -0.10009 0.07677 0.21314 0.13278 0.26575 0.05937 0.10059 0.02511 -0.04561 -0.23318 -0.22297 -0.07161 0.06694 0.23323 -0.27725 0.26695 -0.04249 -0.29837 0.07205 -0.33737 0.14908 0.44306 -0.32210 -0.63638 -0.10662 -0.03953 0.11635 0.10642 0.09479 0.18562 -0.01658 0.75620 0.10887 0.39167 0.52342 0.12622 1.06032 -0.47557 0.12728 0.44957 0.47284 -0.21707 -0.65423 0.15732 0.71730 -0.02461 0.34946 1.16462 0.07204 -0.60809 -0.29091 -0.07376 0.00084 -0.00505 -0.09373 -0.14721 0.07465 -0.35649 -0.01178 0.00735 -0.02183 -0.07535 0.07510 -0.04886 -0.13840 -0.01090 0.00127 -0.01842 0.00544 -0.02654 -0.00232 -0.01221 -0.09106 0.01273 0.03872 -0.00241 -0.02060 -0.02767 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 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0.20659 0.20897 0.75435 0.77117 0.71617 0.47320 0.19289 0.44275 1.13256 0.85902 0.95983 1.01835 1.23525 1.00446 1.16392 0.45933 0.30139 0.41213 1.13256 0.85900 0.96019 1.02537 1.19109 1.04342 1.16861 0.42502 0.31638 0.41201 1.13271 0.85881 0.99148 0.91201 1.10062 1.19042 1.01635 0.35500 0.37533 0.22804 1.13275 0.85875 0.99608 0.91829 1.10524 1.17292 1.01639 0.34811 0.35362 0.22177 1.15923 0.83122 0.82093 0.80545 1.19317 0.99035 0.93201 0.56044 0.27292 0.24995 1.15950 0.83056 0.89020 0.62632 1.00193 1.01095 0.95972 0.25409 0.22557 0.07338 1.17421 0.81382 0.74606 0.55368 0.87601 0.93927 0.85802 -0.05156 0.09860 0.23717 1.17424 0.81384 0.77071 0.25791 0.91393 0.85227 0.85867 -0.15265 -0.12535 0.17151 1.17435 0.81403 0.75719 0.52631 0.92625 0.95588 0.74778 -0.05141 0.15773 0.20323 1.17434 0.81406 0.75700 0.53208 0.90474 0.96492 0.76819 -0.00359 0.16273 0.22498 1.17438 0.81412 0.75894 0.52341 0.92874 0.94506 0.74999 0.02629 0.07003 0.22476 1.17440 0.81412 0.76089 0.51806 0.95759 0.91996 0.74188 0.13705 -0.04424 0.22526 0.51124 0.19762 0.51284 0.21696 0.51705 0.22777 0.51681 0.22808 0.47994 0.16373 0.47753 0.15223 -5.0090 2.9174 -3.4591 6.7503 -72.4012 -86.1161 -85.7531 2.1271 -10.5318 -4.4574 9.0223 -4.6926 -4.3297 2.1271 -10.5318 -4.4574 -76.9265 -10.5704 -2.4642 -42.9137 -5.3019 -27.9924 1.6691 -1.3682 -12.8309 -11.4026 -1319.5624 -1111.0978 -293.8597 -44.9181 -55.6319 -51.7054 -32.4774 -19.4470 -6.4782 -407.2886 -278.8652 -246.8465 -21.7249 -27.1805 3.6749 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.14019999999994 AuxInfo=1/0/N:13,12,11,10,9,8,6,7,4,5,2,3,1/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:19SO1O1O1O1NNC3C3C3C3C3C3HHHHHH/rB:s1;s1;;;s1;s4s5;s1;s7s8;s8;s9;s10;s11s12;s10;s11;s12;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.628640 0.000000 1.620794 2.803760 0.000000 2.945712 4.548540 2.929613 0.000000 4.609570 6.114738 4.419228 2.275012 0.000000 1.807346 2.702512 2.900593 2.826240 4.923596 0.000000 3.374827 4.885324 3.414437 1.291221 1.285622 3.676204 0.000000 1.926109 2.825505 2.898957 2.876406 3.663154 2.911416 2.542644 0.000000 2.985393 4.178815 3.484749 2.380163 2.378379 3.650946 1.484752 1.410917 0.000000 2.789513 2.907191 3.927464 4.263924 4.814809 3.815233 3.821969 1.402859 2.444190 0.000000 4.277410 5.247230 4.796098 3.612648 2.765910 4.942843 2.473057 2.446876 1.413747 2.833183 0.000000 4.137984 4.298412 5.127643 5.050714 5.014914 5.055223 4.298420 2.432195 2.815609 1.413975 2.445993 0.000000 4.728543 5.290259 5.481108 4.790603 4.170758 5.522113 3.773358 2.814357 2.438358 2.451064 1.408791 1.413021 0.000000 2.798243 2.286219 4.060175 4.925305 5.772207 3.858249 4.694121 2.153752 3.425636 1.096045 3.928649 2.201132 3.456592 0.000000 5.142352 6.247307 5.472404 3.887015 2.403200 5.681768 2.636979 3.426541 2.160686 3.926118 1.093368 3.449524 2.193788 5.021253 0.000000 4.955686 4.806672 6.004088 6.122397 6.084351 5.876375 5.392444 3.421244 3.909833 2.172235 3.438603 1.094244 2.180513 2.533824 4.360376 0.000000 5.821106 6.327679 6.536650 5.738700 4.818351 6.582796 4.640737 3.908483 3.429193 3.443068 2.169073 2.179359 1.094126 4.366487 2.528885 2.515802 0.000000 2.354843 2.719304 3.376076 3.776644 5.929628 1.030440 4.689067 3.753677 4.635133 4.466633 5.911791 5.770794 6.387262 4.275934 6.689167 6.488898 7.447172 0.000000 2.375364 3.596473 2.999881 2.169392 4.396658 1.029135 3.251559 3.276913 3.635779 4.409467 4.957430 5.540640 5.768049 4.644484 5.527626 6.459204 6.805149 1.755811 0.000000 0.9409224 0.6838201 0.4471701 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= 148 148 148 148 148 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 22868 LenC2= 4138 LenP2D= 14047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.32D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1038.85282742755 -1038.50448108234 0.348346345213 -1039.08850739214 -0.584026309801 -1038.66914803324 0.419359358898 -1039.39472101877 -0.725572985528 -1039.44804781582 -0.053326797055 -1039.48942060621 -0.041372790385 -1039.50351535846 -0.014094752256 -1039.50551700896 -0.002001650494 -1039.50559492588 -0.000077916924 -1039.50561433684 -0.000019410965 -1039.50561710297 -0.000002766125 -1039.50556960865 0.000047494323 -1039.50556910095 0.000000507692 -1039.50556956226 -0.000000461310 -1039.50556980234 -0.000000240076 -1039.50556988533 -0.000000082991 -1039.50556988867 -0.000000003341 -1039.50556988876 -0.000000000085 -1039.50556988881 -0.000000000052 -1039.50556988880 0.000000000012 -1039.50556989 21 1.037559315229e+03 -4.384506561503e+03 1.338878053492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.97069640e+00 1.14779306e+00 -1.36090848e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.051423902 -0.006462906 -0.090683554 0.025304654 0.156531763 0.065494011 0.077359271 -0.136137281 0.060824026 0.009062759 -0.009957414 -0.050651589 -0.001501678 -0.014371862 0.041840744 0.019664286 0.005557054 -0.044953420 0.011166627 -0.015908944 0.010274401 -0.041635208 -0.002122738 -0.000444797 -0.018345540 0.021116931 -0.000093497 -0.000231131 0.008709583 -0.001120682 -0.007669933 -0.010743714 -0.000282082 -0.005992255 0.007593517 0.000007547 -0.007407932 -0.001798323 -0.000526603 0.006787993 0.003311804 0.002060593 0.000949589 -0.005872115 0.000037697 -0.002859951 0.004826914 0.000129400 -0.005376303 -0.001802872 -0.000077742 -0.003496887 -0.000482640 0.004194990 -0.004354459 -0.001986758 0.003970554 0.156531763 0.037308649 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1039.58606382615 -1039.58616807941 -0.000104253257 -1039.58613600373 0.000032075686 -1039.58616938116 -0.000033377435 -1039.58617099057 -0.000001609407 -1039.58625285339 -0.000081862817 -1039.58625133802 0.000001515367 -1039.58625302173 -0.000001683711 -1039.58625302493 -0.000000003199 -1039.58625308122 -0.000000056292 -1039.58625311167 -0.000000030446 -1039.58625311227 -0.000000000600 -1039.58625311231 -0.000000000040 -1039.58625311235 -0.000000000047 -1039.58625311234 0.000000000017 -1039.58625311 15 1.035783561651e+03 -4.296950776343e+03 1.296562172967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 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= 11325 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 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 -88.327818 -18.830174 -18.828846 -18.779790 -18.778107 -14.240597 -14.042134 -10.015042 -9.997402 -9.968068 -9.964573 -9.962663 -9.962448 -7.917718 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1.027029 1.035350 1.091260 1.110198 1.116423 1.188640 1.247940 1.331968 1.375911 1.414697 1.538153 1.562651 1.712979 5.038469 5.047671 5.099943 7.346960 22.212681 22.491781 22.521220 22.605592 22.620738 22.723901 31.310926 31.370140 41.400769 41.430956 41.440094 41.523410 191.582987 121.098569 29.116383 29.116596 29.118592 29.118680 22.046825 22.046955 15.954253 15.953446 15.954234 15.955669 15.955530 15.954258 18.408961 17.472363 17.476028 17.478446 2.502497 2.562600 2.820346 2.851489 1.621885 2.105119 1.826283 1.736147 2.076513 2.369591 1.671068 1.961469 1.941228 1.689620 1.971808 1.497683 1.820663 1.971319 2.124617 1.899145 1.281015 2.514138 1.286651 1.358999 1.459707 2.240612 1.447346 1.620142 2.051369 2.093076 2.241500 2.371475 2.168465 2.222196 2.288214 2.473269 3.178888 1.733411 1.833372 2.807055 2.934303 2.778377 3.029121 2.194415 1.645378 1.573068 1.245857 1.560856 1.739447 1.513703 2.049875 2.250533 1.960771 1.855400 1.323692 1.401438 1.313190 1.999842 1.462362 1.498968 2.113691 2.081716 2.003425 1.522466 1.665762 1.855362 1.667439 2.110332 2.071794 2.240686 2.012770 2.279142 2.059089 2.364491 2.195044 2.012398 2.358665 2.294233 2.652397 2.293399 3.304805 2.165747 2.136005 2.079360 2.347900 2.553004 2.790095 2.512490 2.535692 2.422926 2.603871 2.590631 2.547764 2.556395 2.670192 2.540292 2.748572 2.722273 2.901915 2.896144 2.920914 2.938448 3.051812 3.174205 3.024720 3.050205 3.129290 3.069413 2.804745 2.829331 3.857971 4.602573 3.283804 4.866488 4.702024 5.368451 13.818676 13.882329 13.867710 29.731674 57.408919 57.408405 57.404938 57.395937 57.398825 57.384434 80.066847 80.077728 105.857126 105.851619 105.852607 105.838814 495.377933 1.035783561651D+03 PT1584S 2017-07-12T14:20:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O O N N C C C C C C H H H H H H 1.126128 -0.546227 -0.533659 -0.160764 -0.123913 -0.815669 -0.032229 -0.245272 0.464907 -0.211344 -0.299450 -0.215718 -0.204984 0.291147 0.270198 0.255179 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0.96718 0.98514 1.02703 1.03535 1.09126 1.11020 1.11642 1.18864 1.24794 1.33197 1.37591 1.41470 1.53815 1.56265 1.71298 5.03847 5.04767 5.09994 7.34696 22.21268 22.49178 22.52122 22.60559 22.62074 22.72390 31.31093 31.37014 41.40077 41.43096 41.44009 41.52341 191.58299 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 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 -88.32782 -18.83017 -18.82885 -18.77979 -18.77811 -14.24060 -14.04213 -10.01504 -9.99740 -9.96807 -9.96457 -9.96266 -9.96245 -7.91772 -5.93712 -5.93637 -5.93516 -1.14042 -0.99702 -0.98457 -0.89542 -0.85125 -0.83440 -0.77169 -0.74611 -0.67983 -0.64856 -0.59810 -0.57377 -0.53587 -0.49794 -0.49490 -0.49359 -0.48254 -0.46767 -0.45295 -0.44509 -0.43812 -0.40833 -0.38529 -0.38093 -0.36729 -0.30051 -0.29393 -0.28903 -0.28592 -0.28094 -0.26779 -0.26625 -0.25892 -0.25083 -0.24168 -0.16543 -0.10490 -0.09892 -0.08139 -0.04373 -0.03071 0.00707 0.03879 0.05597 0.06561 0.08992 0.09863 0.10627 0.11586 0.13652 0.14874 0.17016 0.19531 0.20724 0.21662 0.23031 0.23224 0.28554 0.28923 0.29276 0.30558 0.31491 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-0.02288 -0.12972 -0.03712 0.00856 -0.00578 0.01392 -0.02653 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74104 1.22737 0.97785 1.00506 1.14790 0.57886 1.79745 1.79735 1.79535 0.20965 0.20799 0.20950 0.69916 0.71414 0.67802 0.51274 0.30931 0.42296 1.13286 0.85889 0.97940 1.01607 1.22587 0.79654 1.24292 0.50577 0.27518 0.50832 1.13289 0.85886 0.98325 1.01655 1.14391 1.10794 1.00100 0.44914 0.43150 0.36742 1.13273 0.85886 0.98673 0.93630 0.91856 1.35478 1.02221 0.20812 0.44859 0.34399 1.13278 0.85879 0.99414 0.93239 1.25132 0.97725 1.05328 0.39122 0.23258 0.35470 1.15956 0.83086 0.85203 0.85467 1.12491 1.00105 0.87846 0.47752 0.23519 0.30963 1.15965 0.83049 0.89393 0.64764 0.96278 0.98304 0.96565 0.12687 0.13106 0.27093 1.17446 0.81382 0.74612 0.61932 0.81333 0.92574 0.81726 -0.00560 0.04873 0.22385 1.17438 0.81391 0.76641 0.37102 0.89300 0.83113 0.85144 -0.20658 -0.14176 0.19817 1.17440 0.81404 0.75870 0.56101 0.91341 0.96153 0.73756 -0.07446 0.16455 0.21036 1.17440 0.81404 0.76023 0.55678 0.89607 0.97308 0.74048 0.04574 0.14671 0.21048 1.17445 0.81411 0.76186 0.54061 0.92152 0.94140 0.72940 0.04238 0.06642 0.22353 1.17442 0.81414 0.75964 0.53544 0.95256 0.90902 0.74210 0.13376 -0.05554 0.22803 0.50032 0.18404 0.50480 0.20263 0.51227 0.23238 0.51236 0.23560 0.48385 0.16693 0.47881 0.15827 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O O N N C C C C C C H H H H H H 0.968298 -0.541816 -0.492459 -0.210864 -0.178436 -0.723889 0.027946 -0.177023 0.448890 -0.221093 -0.318022 -0.215675 -0.193573 0.315636 0.292562 0.255343 0.252038 0.349219 0.362920 0.00000 -1.99415062e+00 4.31706918e-01 -9.36505335e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0686 1.0973 -2.3804 5.7062 -69.9024 -93.3858 -84.9900 -3.0290 -10.7067 -0.9707 12.8570 -10.6264 -2.2306 -3.0290 -10.7067 -0.9707 -68.2968 -37.4346 15.8434 -41.0877 -8.1433 -23.3186 -1.5447 -20.0655 3.1181 -10.9625 -1410.1055 -1414.2064 -278.2309 -93.6685 -52.1880 -176.4001 -20.8665 42.7906 -13.1615 -460.6373 -304.1329 -252.5246 -30.6445 7.7711 -24.5783 0 -1039.5862531 3.832E-9 2.449E-4 9.558856,-7.90046,-1.658396,-2.2519742,-7.9601743,-0.721666 C01 [X(C6H6N2O4S1)] -1.9941506 0.4317069 -0.9365053 @ 0.000519803 0.000189779 -0.000369857 -0.000043529 -0.000088752 -0.000034654 0.000117492 -0.000096932 0.000095198 -0.000388375 0.000135173 0.000115572 -0.000008993 0.000317360 0.000026105 -0.000718675 0.000368996 0.000592131 0.000147764 -0.000175364 -0.000182029 -0.000623456 0.000150923 -0.000065333 0.000325703 -0.000564086 0.000058801 0.000489464 -0.000044089 -0.000062778 0.000208777 -0.000063216 -0.000095030 -0.000184961 0.000153296 -0.000017515 -0.000198742 -0.000067750 0.000077944 -0.000011295 0.000031383 0.000028252 -0.000074638 -0.000043438 0.000054284 -0.000090819 0.000053862 0.000034207 -0.000088740 0.000037967 -0.000042770 0.000358134 -0.000099821 -0.000112300 0.000265085 -0.000195292 -0.000100227 196.14019999999994 AuxInfo=1/0/N:13,12,11,10,9,8,6,7,4,5,2,3,1/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:19SO1O1O1O1NNC3C3C3C3C3C3HHHHHH/rB:s1;s1;;;s1;s4s5;s1;s7s8;s8;s9;s10;s11s12;s10;s11;s12;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000138510 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H6N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.14019999999994 0 1 AuxInfo=1/0/N:13,12,11,10,9,8,6,7,4,5,2,3,1/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:19SO1O1O1O1NNC3C3C3C3C3C3HHHHHH/rB:s1;s1;;;s1;s4s5;s1;s7s8;s8;s9;s10;s11s12;s10;s11;s12;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3569.inp" -scrdir="/scratch/" chk=000138510-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138510 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 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 (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| 0.000742 0.000248 0.033952 0.007262 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.887782e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 925.0187762127 150 348 150 52 52 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.14019999999994 AuxInfo=1/0/N:13,12,11,10,9,8,6,7,4,5,2,3,1/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:19SO1O1O1O1NNC3C3C3C3C3C3HHHHHH/rB:s1;s1;;;s1;s4s5;s1;s7s8;s8;s9;s10;s11s12;s10;s11;s12;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.628640 0.000000 1.620794 2.803760 0.000000 2.945712 4.548540 2.929613 0.000000 4.609571 6.114738 4.419228 2.275013 0.000000 1.807346 2.702512 2.900592 2.826240 4.923596 0.000000 3.374827 4.885323 3.414437 1.291221 1.285622 3.676204 0.000000 1.926109 2.825505 2.898957 2.876406 3.663154 2.911416 2.542643 0.000000 2.985393 4.178815 3.484749 2.380163 2.378379 3.650946 1.484751 1.410917 0.000000 2.789514 2.907192 3.927465 4.263925 4.814809 3.815232 3.821968 1.402859 2.444190 0.000000 4.277410 5.247229 4.796098 3.612649 2.765910 4.942843 2.473056 2.446876 1.413747 2.833183 0.000000 4.137984 4.298411 5.127643 5.050714 5.014914 5.055223 4.298419 2.432194 2.815609 1.413974 2.445994 0.000000 4.728543 5.290258 5.481109 4.790603 4.170758 5.522112 3.773358 2.814356 2.438357 2.451063 1.408791 1.413021 0.000000 2.798243 2.286219 4.060175 4.925305 5.772207 3.858247 4.694121 2.153752 3.425636 1.096045 3.928649 2.201132 3.456592 0.000000 5.142352 6.247307 5.472404 3.887015 2.403200 5.681768 2.636979 3.426541 2.160686 3.926118 1.093368 3.449525 2.193788 5.021253 0.000000 4.955687 4.806672 6.004089 6.122398 6.084352 5.876374 5.392444 3.421244 3.909834 2.172235 3.438603 1.094244 2.180513 2.533825 4.360377 0.000000 5.821106 6.327678 6.536650 5.738701 4.818351 6.582795 4.640736 3.908482 3.429193 3.443067 2.169073 2.179359 1.094126 4.366487 2.528885 2.515802 0.000000 2.354844 2.719305 3.376076 3.776644 5.929628 1.030440 4.689067 3.753678 4.635133 4.466634 5.911791 5.770794 6.387262 4.275934 6.689167 6.488899 7.447173 0.000000 2.375364 3.596473 2.999881 2.169392 4.396659 1.029135 3.251560 3.276914 3.635779 4.409468 4.957430 5.540640 5.768049 4.644483 5.527626 6.459204 6.805150 1.755811 0.000000 C6H6N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.14019999999994 AuxInfo=1/0/N:13,12,11,10,9,8,6,7,4,5,2,3,1/E:(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:19SO1O1O1O1NNC3C3C3C3C3C3HHHHHH/rB:s1;s1;;;s1;s4s5;s1;s7s8;s8;s9;s10;s11s12;s10;s11;s12;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;; 0.9409224 0.6838201 0.4471701 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= 22868 LenC2= 4138 LenP2D= 14047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.32D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1038.87744672802 -1038.87600942111 0.001437306909 -1035.50018489333 3.375824527779 -1038.97915919778 -3.478974304448 -1039.06801371627 -0.088854518493 -1039.43196063708 -0.363946920808 -1039.49515077980 -0.063190142718 -1039.57362149584 -0.078470716044 -1039.57846171496 -0.004840219118 -1039.58395351620 -0.005491801240 -1039.58583507925 -0.001881563045 -1039.58616193474 -0.000326855494 -1039.58622922801 -0.000067293271 -1039.58624188370 -0.000012655693 -1039.58625068772 -0.000008804016 -1039.58625456255 -0.000003874832 -1039.58625799069 -0.000003428141 -1039.58625806939 -0.000000078702 -1039.58625770884 0.000000360552 -1039.58625814318 -0.000000434333 -1039.58625821340 -0.000000070227 -1039.58625821931 -0.000000005904 -1039.58625821952 -0.000000000212 -1039.58625821957 -0.000000000055 -1039.58625821963 -0.000000000060 -1039.58625821961 0.000000000020 -1039.58625822 26 1.035783555946e+03 -4.296950732527e+03 1.296562142148e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943007. IVT= 88132 IEndB= 88132 NGot= 402653184 MDV= 338431578 LenX= 338431578 LenY= 338408637 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= 11325 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860755. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.49D-15 1.67D-09 XBig12= 4.52D+02 1.02D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.49D-15 1.67D-09 XBig12= 5.79D+02 6.95D+00. 57 vectors produced by pass 2 Test12= 8.49D-15 1.67D-09 XBig12= 1.45D+00 1.52D-01. 57 vectors produced by pass 3 Test12= 8.49D-15 1.67D-09 XBig12= 1.59D-03 5.56D-03. 53 vectors produced by pass 4 Test12= 8.49D-15 1.67D-09 XBig12= 6.51D-07 7.86D-05. 13 vectors produced by pass 5 Test12= 8.49D-15 1.67D-09 XBig12= 5.48D-11 8.16D-07. 3 vectors produced by pass 6 Test12= 8.49D-15 1.67D-09 XBig12= 1.56D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 297 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.710 3.628 137.637 5.912 -2.630 69.041 345.215 -16.104 339.467 23.159 -26.800 160.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT684.900S 2017-07-12T14:24:18.000+02:00 -88.32781 -18.83018 -18.82885 -18.77978 -18.77811 -14.24060 -14.04213 -10.01504 -9.99740 -9.96807 -9.96458 -9.96267 -9.96246 -7.91771 -5.93711 -5.93637 -5.93515 -1.14043 -0.99702 -0.98457 -0.89542 -0.85126 -0.83440 -0.77170 -0.74611 -0.67983 -0.64856 -0.59810 -0.57377 -0.53588 -0.49795 -0.49490 -0.49359 -0.48254 -0.46767 -0.45296 -0.44509 -0.43812 -0.40833 -0.38529 -0.38094 -0.36729 -0.30051 -0.29392 -0.28903 -0.28592 -0.28094 -0.26779 -0.26625 -0.25892 -0.25082 -0.24168 -0.16543 -0.10490 -0.09892 -0.08139 -0.04373 -0.03070 0.00707 0.03879 0.05597 0.06561 0.08991 0.09863 0.10627 0.11586 0.13652 0.14875 0.17015 0.19531 0.20723 0.21660 0.23031 0.23214 0.28556 0.28924 0.29282 0.30562 0.31493 0.33209 0.33734 0.34636 0.35529 0.36106 0.37031 0.39117 0.40948 0.42813 0.43859 0.44498 0.45349 0.46282 0.49078 0.49419 0.52652 0.53353 0.55639 0.56174 0.58897 0.59231 0.60289 0.62494 0.64087 0.66323 0.66913 0.68980 0.70992 0.73909 0.76026 0.78093 0.80338 0.81597 0.81735 0.84160 0.86849 0.90029 0.92806 0.93544 0.96718 0.98524 1.02705 1.03533 1.09125 1.11021 1.11641 1.18864 1.24795 1.33199 1.37594 1.41472 1.53814 1.56267 1.71297 5.03848 5.04766 5.09999 7.34698 22.21268 22.49178 22.52121 22.60559 22.62074 22.72390 31.31093 31.37014 41.40077 41.43095 41.44009 41.52340 191.58300 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O O N N C C C C C C H H H H H H 0.968538 -0.541819 -0.492557 -0.210900 -0.178437 -0.723941 0.027900 -0.177362 0.449117 -0.221117 -0.317982 -0.215684 -0.193578 0.315724 0.292539 0.255371 0.252040 0.349222 0.362926 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O O O N N C C C C C C 0.968538 -0.541819 -0.492557 -0.210900 -0.178437 -0.011794 0.027900 -0.177362 0.449117 0.094608 -0.025443 0.039687 0.058463 0.00000 -1.53112041e+00 -1.16906009e+00 1.15269224e+00 1.49709646e+02 3.62807534e+00 1.37636666e+02 5.91214895e+00 -2.63026476e+00 6.90413424e+01 -5.9921 -2.9163 -0.0006 0.0015 0.0020 9.3967 44.7377 85.2257 120.7126 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 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 44.7078 85.2241 120.7071 145.7876 174.9025 187.7423 231.7703 239.4878 266.3437 288.9986 329.7024 362.0598 387.8196 418.5891 428.7182 454.3761 504.2120 535.9548 624.3490 661.7308 672.4381 729.3722 777.1934 792.2337 792.6034 817.6035 906.1865 926.1007 988.1872 995.1464 1011.6376 1030.9510 1082.7563 1100.5850 1139.3785 1175.0954 1217.3313 1254.9309 1379.4833 1398.5846 1426.6986 1442.8350 1501.0299 1580.3269 1591.2532 3141.1626 3157.3295 3172.8902 3186.2001 3404.6296 3582.5862 11.9332 6.0193 5.6495 10.7085 5.5019 7.5976 7.2808 2.8441 6.1989 2.2038 8.5711 2.9230 6.3485 4.3442 6.8307 3.2872 4.4352 5.8012 6.7884 5.5301 7.6384 3.4264 2.1144 9.6010 1.4125 6.4821 1.3843 6.0160 1.3668 6.7179 1.3594 2.5295 1.4010 2.2838 1.7888 1.0688 11.1007 1.4564 7.2958 9.7229 2.3188 2.3552 1.1042 6.3510 7.1424 1.0897 1.0895 1.0942 1.0992 1.0403 1.1028 0.0141 0.0258 0.0485 0.1341 0.0992 0.1578 0.2304 0.0961 0.2591 0.1084 0.5490 0.2258 0.5626 0.4485 0.7397 0.3999 0.6643 0.9818 1.5591 1.4268 2.0350 1.0740 0.7525 3.5504 0.5228 2.5530 0.6698 3.0400 0.7864 3.9197 0.8197 1.5840 0.9677 1.6299 1.3682 0.8695 9.6921 1.3514 8.1800 11.2054 2.7809 2.8888 1.4658 9.3451 10.6555 6.3348 6.3988 6.4899 6.5749 7.1047 8.3396 1.2497 2.4267 1.2390 0.9288 6.5199 0.7578 2.6106 23.0624 4.5205 13.0806 8.4412 11.7601 36.2311 32.2038 51.2070 107.9021 38.2828 5.6213 2.3890 15.7829 10.0803 13.4509 137.7822 14.9067 78.3009 45.6189 1.6627 78.6154 4.7062 2.2221 0.7166 0.6043 37.0943 36.3666 0.5104 2.0503 220.8727 1.1603 134.4612 9.8100 40.4123 24.7571 42.9153 11.1802 11.5334 12.4881 0.6337 8.1820 7.5465 34.8815 52.5542 16 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.02 0.01 -0.02 0.01 0.04 -0.30 -0.16 0.23 0.12 -0.10 -0.01 0.38 0.19 -0.04 -0.51 0.03 -0.20 0.06 0.05 -0.02 -0.06 0.01 -0.02 0.06 0.02 -0.01 -0.01 0.00 -0.02 0.13 0.02 0.01 -0.01 0.00 0.00 0.16 0.01 0.01 0.09 -0.01 -0.03 0.15 0.02 0.01 -0.07 -0.02 0.00 0.23 0.00 0.02 0.10 0.10 -0.08 -0.08 -0.13 -0.25 0.24 0.01 0.01 -0.02 -0.01 0.00 -0.08 0.24 0.13 0.12 0.02 0.03 -0.20 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