Gaussian 09 GINC-KIMIK2028 CBGUSER 000088877 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.09779999999995 0 1 AuxInfo=1/0/N:12,9,10,7,8,11,5,6,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.1,12.1/rA:20O1O1NN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3;s4s5;s5;s6;s7;s8s9;s1s3;s11;s7;s3;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31207.inp" -scrdir="/scratch/" chk=000088877.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 000088877 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (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 1 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 11 12 12 12 11 4 5 11 14 6 6 7 8 9 13 10 15 10 16 17 12 18 19 20 1.2267 1.2387 1.3997 1.3986 1.017 1.3762 1.3948 1.3948 1.3949 1.3949 1.0797 1.3949 1.088 1.3949 1.0862 1.086 1.5081 1.0937 1.0935 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 2 3 3 6 4 4 5 5 5 9 6 6 10 7 7 10 8 8 9 1 1 3 11 11 11 18 18 19 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 11 14 14 6 6 7 7 5 8 8 9 13 13 10 15 15 10 16 16 9 17 17 3 12 12 18 19 20 19 20 20 127.9763 116.0105 116.0133 113.5674 121.5528 118.4513 119.9959 121.2558 118.7392 120.005 120.0043 125.0202 114.9755 119.999 121.1193 118.8817 119.9956 120.1035 119.9009 120.0003 120.0164 119.9833 127.5812 120.8058 111.6127 109.7668 109.8079 109.8492 108.9546 109.5478 108.894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 14 14 5 5 14 14 2 2 3 3 7 7 3 3 6 6 4 4 5 5 5 5 13 13 6 6 15 15 7 7 16 16 1 1 1 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 5 5 5 5 11 11 11 11 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 6 7 6 7 1 12 1 12 5 8 4 8 4 8 9 13 9 13 10 15 10 15 10 16 10 16 9 17 9 17 8 17 8 17 18 19 20 18 19 20 -179.9612 -0.0007 0.0495 -179.9901 0.1971 -179.9975 -179.8135 -0.0081 90.0151 -90.003 -0.0544 179.9639 179.9857 0.0041 -179.9517 0.0528 0.0094 -179.9861 -179.9909 -0.0036 -0.0088 179.9785 -0.0182 179.9998 179.9778 -0.0043 0.0 179.9984 -179.9875 0.0109 0.0135 -179.9849 179.9956 -0.0028 118.4533 -1.3021 -121.0341 -61.3672 178.8774 59.1455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3691 LenP2D= 13092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.96D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00653 0.01418 0.01685 0.01710 0.01876 0.01991 0.02084 0.02149 0.02153 0.02156 0.02157 0.02158 0.02203 0.02474 0.03707 0.07188 0.07441 0.14454 0.14940 0.15861 0.16000 0.16006 0.16050 0.16087 0.16361 0.19082 0.22004 0.22390 0.23298 0.24200 0.24700 0.26225 0.29127 0.31813 0.34392 0.34410 0.34473 0.34788 0.35265 0.35308 0.35581 0.36053 0.38811 0.42406 0.43931 0.45126 0.46109 0.46365 0.46968 0.48714 0.51600 0.58246 0.79082 0.91347 RFO step: Lambda=-4.56272493D-07. 1 2 0.00093166 0.00000035 0.00000043 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.38754 2.43701 2.65089 2.65356 1.94968 2.71015 2.72665 2.68918 2.68810 2.65986 2.06139 2.64575 2.07021 2.69435 2.07090 2.06844 2.88165 2.08941 2.07690 2.08914 2.24383 1.96572 2.07363 2.03654 2.03798 2.17267 2.07254 1.99834 2.17241 2.11244 2.07946 2.08040 2.12332 2.08729 2.05844 2.13746 2.13052 2.07060 2.08207 2.08413 2.10505 2.09401 2.15117 2.15130 1.98071 1.93779 1.89898 1.94092 1.90105 1.88178 1.90268 3.14131 -0.00121 -0.00156 3.13911 -0.00269 3.13751 3.14024 -0.00273 -3.14144 0.00016 -0.00009 3.14150 -3.14082 0.00078 -3.14097 0.00092 -0.00032 3.14157 3.14094 -0.00067 -0.00066 3.14092 -0.00025 -3.14150 3.14104 -0.00021 0.00008 -3.14131 -3.14149 0.00030 0.00037 -3.14142 -3.14156 -0.00017 2.06580 -0.02616 -2.12207 -1.07440 3.11682 1.02091 0.00004 -0.00002 -0.00006 -0.00009 0.00008 -0.00024 -0.00019 0.00003 -0.00003 -0.00003 0.00001 0.00003 0.00000 0.00004 0.00001 0.00001 -0.00003 0.00003 0.00002 0.00002 0.00009 -0.00004 -0.00006 -0.00003 -0.00016 0.00015 0.00001 -0.00020 0.00015 0.00006 -0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00005 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00002 -0.00001 -0.00013 -0.00004 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00006 0.00001 0.00002 0.00001 -0.00005 0.00008 -0.00004 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00003 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00004 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00025 -0.00026 -0.00004 -0.00022 0.00020 0.00002 -0.00009 0.00030 0.00024 -0.00014 0.00024 -0.00014 0.00010 0.00008 0.00009 0.00007 -0.00033 -0.00035 0.00009 0.00007 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00006 0.00003 0.00009 -0.00005 -0.00011 -0.00001 -0.00007 -0.00005 -0.00005 -0.00004 0.00013 0.00013 0.00014 0.00004 0.00011 -0.00023 -0.00026 0.00021 -0.00069 -0.00021 0.00005 -0.00003 -0.00011 0.00001 -0.00004 -0.00002 0.00010 0.00001 0.00000 -0.00020 0.00003 0.00001 0.00003 0.00036 -0.00031 -0.00005 0.00019 -0.00042 0.00037 0.00005 -0.00068 0.00059 0.00009 -0.00009 0.00027 -0.00018 -0.00010 -0.00022 0.00031 0.00003 0.00010 -0.00014 0.00001 0.00022 -0.00023 0.00005 -0.00010 0.00005 0.00006 -0.00003 0.00024 -0.00006 -0.00020 -0.00002 -0.00013 0.00024 0.00072 0.00109 0.00097 0.00060 0.00007 -0.00029 -0.00029 -0.00024 -0.00002 -0.00007 -0.00037 -0.00042 -0.00022 -0.00050 0.00016 -0.00013 0.00032 0.00057 0.00037 0.00062 0.00015 -0.00003 0.00045 0.00026 -0.00006 -0.00038 -0.00032 -0.00065 -0.00021 0.00012 -0.00002 0.00030 -0.00108 -0.00103 -0.00113 -0.00072 -0.00066 -0.00077 0.00001 0.00008 -0.00022 -0.00024 0.00020 -0.00083 -0.00025 0.00003 -0.00003 -0.00011 0.00002 -0.00001 -0.00002 0.00011 0.00002 0.00000 -0.00014 0.00005 0.00003 0.00004 0.00031 -0.00022 -0.00008 0.00021 -0.00041 0.00035 0.00007 -0.00067 0.00060 0.00007 -0.00007 0.00028 -0.00022 -0.00008 -0.00020 0.00028 0.00000 0.00010 -0.00011 0.00000 0.00021 -0.00021 0.00004 -0.00005 0.00000 0.00006 -0.00004 0.00022 -0.00005 -0.00018 -0.00001 -0.00015 0.00021 0.00047 0.00083 0.00093 0.00039 0.00027 -0.00027 -0.00038 0.00006 0.00021 -0.00022 -0.00013 -0.00056 -0.00012 -0.00043 0.00025 -0.00006 -0.00001 0.00021 0.00046 0.00069 0.00015 -0.00007 0.00047 0.00025 -0.00005 -0.00032 -0.00029 -0.00056 -0.00026 0.00001 -0.00003 0.00023 -0.00113 -0.00108 -0.00117 -0.00059 -0.00054 -0.00063 2.38754 2.43708 2.65067 2.65332 1.94988 2.70932 2.72639 2.68921 2.68806 2.65975 2.06141 2.64574 2.07019 2.69446 2.07091 2.06844 2.88151 2.08945 2.07693 2.08917 2.24413 1.96550 2.07355 2.03674 2.03757 2.17302 2.07260 1.99767 2.17301 2.11251 2.07939 2.08068 2.12311 2.08721 2.05824 2.13774 2.13052 2.07070 2.08197 2.08413 2.10526 2.09380 2.15121 2.15126 1.98071 1.93785 1.89894 1.94114 1.90100 1.88160 1.90267 3.14116 -0.00100 -0.00109 3.13994 -0.00177 3.13790 3.14051 -0.00300 3.14137 0.00022 0.00012 3.14128 -3.14094 0.00022 -3.14109 0.00049 -0.00007 3.14151 3.14092 -0.00046 -0.00020 -3.14158 -0.00009 -3.14157 3.14151 0.00003 0.00003 3.14156 3.14140 -0.00026 0.00012 -3.14141 3.14159 0.00006 2.06468 -0.02723 -2.12324 -1.07499 3.11628 1.02027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000054 0.004579 0.000932 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.486452e-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 1 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 11 12 12 12 11 4 5 11 14 6 6 7 8 9 13 10 15 10 16 17 12 18 19 20 1.2634 1.2896 1.4028 1.4042 1.0317 1.4341 1.4429 1.4231 1.4225 1.4075 1.0908 1.4001 1.0955 1.4258 1.0959 1.0946 1.5249 1.1057 1.0991 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 11 2 3 3 6 4 4 5 5 5 9 6 6 10 7 7 10 8 8 9 1 1 3 11 11 11 18 18 19 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 11 14 14 6 6 7 7 5 8 8 9 13 13 10 15 15 10 16 16 9 17 17 3 12 12 18 19 20 19 20 20 128.5618 112.6277 118.8105 116.6849 116.7677 124.4846 118.7476 114.4962 124.4699 121.0338 119.1444 119.1981 121.6576 119.5929 117.9398 122.4673 122.0696 118.6365 119.2939 119.4117 120.6103 119.978 123.253 123.2606 113.4863 111.0273 108.8034 111.2067 108.9219 107.8181 109.0158 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 11 11 14 14 5 5 14 14 2 2 3 3 7 7 3 3 6 6 4 4 5 5 5 5 13 13 6 6 15 15 7 7 16 16 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 5 5 5 5 11 11 11 11 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 6 7 6 7 1 12 1 12 5 8 4 8 4 8 9 13 9 13 10 15 10 15 10 16 10 16 9 17 9 17 8 17 8 17 18 19 20 18 19 179.9836 -0.0694 -0.0895 179.8575 -0.1544 179.7663 179.9226 -0.1567 180.009 0.0089 -0.0054 179.9947 -179.9556 0.0445 -179.9644 0.0528 -0.0184 179.9988 179.9624 -0.0386 -0.0377 -180.0387 -0.0142 -179.9947 179.9682 -0.0123 0.0048 180.0164 180.0058 0.0174 0.0214 -179.9901 180.0018 -0.0097 118.3619 -1.4986 -121.5857 -61.5588 178.5807 -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 0 156.09779999999995 AuxInfo=1/0/N:12,9,10,7,8,11,5,6,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.1,12.1/rA:20O1O1NN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3;s4s5;s5;s6;s7;s8s9;s1s3;s11;s7;s3;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.575037 0.000000 2.356559 3.324585 0.000000 5.132563 1.238677 2.841345 0.000000 3.010866 3.073475 1.399712 2.414799 0.000000 4.394125 2.188903 2.438838 1.376175 1.394809 0.000000 2.826778 4.307812 2.401052 3.682432 1.394843 2.415860 0.000000 5.336426 3.040948 3.707132 2.384419 2.415988 1.394864 2.789681 0.000000 4.142418 4.797255 3.682435 4.165664 2.416058 2.789712 1.394919 2.415987 0.000000 5.234791 4.284681 4.189150 3.662630 2.789779 2.415956 2.415984 1.394856 1.394882 0.000000 1.226656 4.635977 1.398591 4.234637 2.514844 3.766991 2.927456 4.929707 4.322265 5.152459 0.000000 2.381966 5.155803 2.405020 4.904400 3.768720 4.813657 4.406135 6.111492 5.795991 6.523910 1.508080 0.000000 2.138887 5.181173 2.703589 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117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|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 1.13246 0.85923 0.97304 0.84250 1.31771 1.07724 1.01058 0.42294 0.21287 0.37054 1.13274 0.85879 0.99971 0.90801 0.84231 1.33093 1.11633 0.30932 0.40855 0.24316 1.15909 0.83114 0.82163 0.74037 0.97264 0.99749 1.17029 0.09408 0.18478 0.48008 1.16011 0.82980 0.93530 0.83368 0.69683 1.00889 1.08399 0.20331 0.10453 0.15633 1.17429 0.81399 0.76590 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-2.3984 -31.7143 8.1398 0.0996 -6.9495 -461.3993 -331.4899 -181.7406 -1.5869 -2.0380 8.5559 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:12,9,10,7,8,11,5,6,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.1,12.1/rA:20O1O1NN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3;s4s5;s5;s6;s7;s8s9;s1s3;s11;s7;s3;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.266706 0.000000 2.348117 3.959284 0.000000 4.981653 1.289608 2.669825 0.000000 2.971703 3.591338 1.402790 2.419646 0.000000 4.391233 2.319703 2.423405 1.434148 1.442880 0.000000 2.915462 4.780715 2.500677 3.731667 1.423052 2.466181 0.000000 5.408656 2.818450 3.740646 2.527737 2.494318 1.422479 2.860796 0.000000 4.279517 5.003985 3.757304 4.233287 2.440739 2.802723 1.407537 2.440016 0.000000 5.365983 4.214531 4.257511 3.783906 2.857813 2.439397 2.478933 1.400072 1.425789 0.000000 1.263429 5.335745 1.404201 4.050652 2.528910 3.777181 3.084735 5.010226 4.485600 5.296110 0.000000 2.456597 5.885946 2.450272 4.683223 3.815548 4.829277 4.580579 6.184707 5.967392 6.664558 1.524903 0.000000 2.210842 5.730568 2.756999 4.593179 2.174754 3.454611 1.090841 3.951635 2.186956 3.472357 2.805247 4.322841 0.000000 3.251714 3.356401 1.031725 2.127264 2.036159 2.472505 3.362327 3.893257 4.475742 4.703729 2.105370 2.557401 3.759155 0.000000 6.429612 2.514674 4.587345 2.755825 3.469700 2.164227 3.955538 1.095507 3.452539 2.192502 5.926804 6.983893 5.046290 4.543901 0.000000 4.716214 6.081985 4.651217 5.328874 3.428623 3.898589 2.158835 3.428150 1.095872 2.182389 5.168521 6.687834 2.505475 5.455805 4.359281 0.000000 6.375622 4.913169 5.352078 4.691778 3.952147 3.438446 3.461505 2.172313 2.188731 1.094569 6.373104 7.755832 4.367204 5.778653 2.545573 2.508919 0.000000 3.170646 5.743772 2.759400 4.621391 4.108140 4.948356 5.005418 6.325256 6.343316 6.921282 2.181231 1.105666 4.862119 2.617663 7.042868 7.120969 8.007510 0.000000 2.572273 6.972141 3.371585 5.753472 4.651990 5.792299 5.187669 7.100041 6.595161 7.443881 2.147936 1.099050 4.716034 3.626966 7.956374 7.190705 8.520572 1.794025 0.000000 3.189281 5.701047 2.739689 4.581827 4.093732 4.922520 5.005474 6.303450 6.341711 6.909848 2.183378 1.105523 4.872850 2.579541 7.015563 7.125979 7.996837 1.786824 1.794957 0.000000 1.3760747 0.6937790 0.4625954 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3669 LenP2D= 12984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.24D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -568.521585695464 -568.494940666945 0.026645028518 -566.275426817366 2.219513849579 -568.601613352955 -2.326186535589 -566.757658275344 1.843955077612 -568.736314436514 -1.978656161170 -568.765698863971 -0.029384427457 -568.787051274964 -0.021352410992 -568.788584635568 -0.001533360605 -568.788658733277 -0.000074097709 -568.788677076309 -0.000018343032 -568.788679508527 -0.000002432217 -568.788689405140 -0.000009896613 -568.788679845060 0.000009560080 -568.788690712536 -0.000010867475 -568.788691142288 -0.000000429753 -568.788691146789 -0.000000004500 -568.788691168138 -0.000000021350 -568.788691170172 -0.000000002034 -568.788691170316 -0.000000000143 -568.788691170336 -0.000000000020 -568.788691170336 0.000000000000 -568.788691170 22 5.670918874286e+02 -2.645957812949e+03 8.511686684551e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.66689784e-01 -2.17636204e-01 -2.18964791e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.000067203 0.051178562 0.006902643 -0.002364446 -0.039783880 0.047073319 0.000630141 -0.009684427 -0.000950978 0.008010420 -0.031537591 -0.050626413 0.023515197 0.013984413 0.000018575 -0.011900460 0.047705267 0.004541102 -0.012266266 0.025571260 0.002016883 -0.014539714 0.000602038 -0.000702307 -0.003187503 0.004170058 0.000311562 -0.010788956 0.005587631 -0.000341424 0.003597533 -0.042445290 -0.005635322 0.004288264 -0.003806399 -0.000716660 0.012720153 -0.005859889 0.000001524 0.003846412 -0.004821106 -0.000837599 -0.001904555 -0.005903355 -0.000943174 0.000723739 0.005653381 0.000814859 -0.006203954 0.001269730 0.000227841 0.001751416 -0.007506225 0.004000351 0.002254272 0.002168822 0.000399980 0.001885509 -0.006543003 -0.005554763 0.051178562 0.016812942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -568.838275595521 -568.838352455535 -0.000076860014 -568.838351820739 0.000000634796 -568.838364323852 -0.000012503112 -568.838365703432 -0.000001379580 -568.838365799760 -0.000000096328 -568.838365874537 -0.000000074777 -568.838365876587 -0.000000002050 -568.838365876605 -0.000000000019 -568.838365876641 -0.000000000035 -568.838365876629 0.000000000012 -568.838365877 11 5.662126529210e+02 -2.617154374612e+03 8.374654866663e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 -18.802024 -18.759195 -14.097826 -14.059116 -10.028169 -9.990801 -9.957457 -9.941453 -9.937567 -9.932978 -9.927653 -9.916259 -1.030556 -0.972656 -0.888899 -0.804842 -0.744113 -0.716706 -0.680773 -0.645176 -0.601105 -0.551236 -0.536685 -0.504592 -0.459788 -0.445154 -0.427752 -0.426216 -0.420353 -0.405796 -0.403012 -0.377854 -0.363924 -0.362954 -0.362517 -0.340133 -0.334069 -0.324567 -0.294838 -0.257049 -0.223728 -0.223683 -0.182160 -0.150487 -0.073442 -0.042293 -0.024522 0.053922 0.087200 0.087961 0.093089 0.116724 0.118083 0.128659 0.139735 0.152684 0.162911 0.167951 0.171480 0.184942 0.200152 0.220584 0.231706 0.236711 0.247602 0.250771 0.256644 0.272496 0.285958 0.288422 0.314153 0.329160 0.332247 0.346647 0.349175 0.362060 0.368512 0.375676 0.380102 0.384890 0.400802 0.410856 0.414818 0.441228 0.463738 0.473503 0.491913 0.512744 0.522410 0.557630 0.583072 0.588717 0.602002 0.605217 0.637247 0.655767 0.665285 0.671836 0.681950 0.737878 0.758269 0.766032 0.824422 0.865516 0.878596 0.889050 0.924609 0.950792 0.979387 1.001767 1.039090 1.041111 1.056360 1.114281 1.131190 1.152559 1.218605 1.221757 1.315520 1.371056 1.410916 1.461094 1.645681 1.656220 22.251542 22.392000 22.528931 22.551907 22.598495 22.633798 22.651028 22.742551 31.434195 31.485486 41.480674 41.522874 29.117499 29.117352 22.046856 22.043955 15.958790 15.955997 15.952248 15.955784 15.954565 15.955800 15.954165 15.954799 2.565469 2.463480 2.091271 1.676303 1.884157 1.634469 1.622485 1.878578 1.615021 1.681529 1.574835 1.505228 1.622757 1.699614 1.525931 1.135214 1.740071 1.263806 1.375622 1.455210 1.407331 1.582345 1.887778 1.536173 1.346056 1.859389 1.599422 1.380707 1.926676 2.133939 2.467650 2.131272 1.742555 1.727696 1.944553 1.489940 1.919973 1.391129 1.299184 1.713444 1.219490 1.214708 1.643525 1.428814 1.577708 1.189202 1.509167 2.417756 2.023864 1.345793 1.731194 1.198165 1.536678 1.258158 1.499553 1.453746 1.276820 1.690387 1.374524 2.193423 1.925889 1.378382 1.496828 1.677994 2.053065 1.527156 2.471527 2.439091 2.209018 2.183464 1.481373 2.053578 2.343894 1.632275 3.213810 1.816698 2.436445 2.281611 2.708210 2.325442 2.399668 2.158510 1.950871 2.526012 2.653265 2.465408 2.515107 2.517860 2.617352 2.560579 2.628572 2.776560 2.870918 2.827100 2.877351 2.899400 2.883164 2.847856 2.686187 2.780586 2.576305 2.940411 2.619747 2.943879 2.635477 2.604545 2.847665 3.937346 3.318369 3.586117 4.997650 4.998663 57.412781 57.405141 57.411908 57.402035 57.386634 57.396271 57.399430 57.381319 80.068286 80.071037 105.845687 105.846370 5.662126529210D+02 PT1190.300S 2017-06-15T21:31:23.000+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 O O N N C C C C C C C C H H H H H H H H -0.219107 -0.149846 -0.451579 -0.012774 0.337455 0.100304 -0.319823 -0.327543 -0.260539 -0.227690 0.216676 -0.813637 0.322268 0.324013 0.249142 0.240422 0.242206 0.241650 0.269448 0.238953 0.00000 -9.99080 -9.95746 -9.94145 -9.93757 -9.93298 -9.92765 -9.91626 -1.03056 -0.97266 -0.88890 -0.80484 -0.74411 -0.71671 -0.68077 -0.64518 -0.60111 -0.55124 -0.53669 -0.50459 -0.45979 -0.44515 -0.42775 -0.42622 -0.42035 -0.40580 -0.40301 -0.37785 -0.36392 -0.36295 -0.36252 -0.34013 -0.33407 -0.32457 -0.29484 -0.25705 -0.22373 -0.22368 -0.18216 -0.15049 -0.07344 -0.04229 -0.02452 0.05392 0.08720 0.08796 0.09309 0.11672 0.11808 0.12866 0.13973 0.15268 0.16291 0.16795 0.17148 0.18494 0.20015 0.22058 0.23171 0.23671 0.24760 0.25077 0.25664 0.27250 0.28596 0.28842 0.31415 0.32916 0.33225 0.34665 0.34917 0.36206 0.36851 0.37568 0.38010 0.38489 0.40080 0.41086 0.41482 0.44123 0.46374 0.47350 0.49191 0.51274 0.52241 0.55763 0.58307 0.58872 0.60200 0.60522 0.63725 0.65577 0.66529 0.67184 0.68195 0.73788 0.75827 0.76603 0.82442 0.86552 0.87860 0.88905 0.92461 0.95079 0.97939 1.00177 1.03909 1.04111 1.05636 1.11428 1.13119 1.15256 1.21861 1.22176 1.31552 1.37106 1.41092 1.46109 1.64568 1.65622 22.25154 22.39200 22.52893 22.55191 22.59850 22.63380 22.65103 22.74255 31.43420 31.48549 41.48067 41.52287 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 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 -18.80202 -18.75920 -14.09783 -14.05912 -10.02817 -9.99080 -9.95746 -9.94145 -9.93757 -9.93298 -9.92765 -9.91626 -1.03056 -0.97266 -0.88890 -0.80484 -0.74411 -0.71671 -0.68077 -0.64518 -0.60111 -0.55124 -0.53669 -0.50459 -0.45979 -0.44515 -0.42775 -0.42622 -0.42035 -0.40580 -0.40301 -0.37785 -0.36392 -0.36295 -0.36252 -0.34013 -0.33407 -0.32457 -0.29484 -0.25705 -0.22373 -0.22368 -0.18216 -0.15049 -0.07344 -0.04229 -0.02452 0.05392 0.08720 0.08796 0.09309 0.11672 0.11808 0.12866 0.13973 0.15268 0.16291 0.16795 0.17148 0.18494 0.20015 0.22058 0.23171 0.23671 0.24760 0.25077 0.25664 0.27250 0.28596 0.28842 0.31415 0.32916 0.33225 0.34665 0.34917 0.36206 0.36851 0.37568 0.38010 0.38489 0.40080 0.41086 0.41482 0.44123 0.46374 0.47350 0.49191 0.51274 0.52241 0.55763 0.58307 0.58872 0.60200 0.60522 0.63725 0.65577 0.66529 0.67184 0.68195 0.73788 0.75827 0.76603 0.82442 0.86552 0.87860 0.88905 0.92461 0.95079 0.97939 1.00177 1.03909 1.04111 1.05636 1.11428 1.13119 1.15256 1.21861 1.22176 1.31552 1.37106 1.41092 1.46109 1.64568 1.65622 22.25154 22.39200 22.52893 22.55191 22.59850 22.63380 22.65103 22.74255 31.43420 31.48549 41.48067 41.52287 0.00001 0.58056 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00111 -0.10617 0.05599 -0.01887 -0.01250 -0.02146 0.01671 -0.00334 0.01813 0.01233 0.02307 0.01214 -0.01220 0.03676 -0.00136 -0.00010 0.01008 0.01122 0.00016 0.02719 -0.00110 -0.02443 -0.03576 -0.00028 0.00002 0.00851 0.00000 0.00001 -0.00091 -0.00122 -0.00053 0.00000 0.00000 0.00002 0.00004 -0.00644 -0.00126 -0.01400 -0.01424 0.00074 0.00123 0.01734 0.02614 -0.01265 0.01380 0.00038 0.00071 -0.00793 0.03000 -0.01158 0.01456 -0.00005 0.01924 0.00017 -0.01766 -0.01914 -0.00085 -0.01208 -0.00001 -0.00762 0.00968 0.00003 0.00042 -0.00469 -0.00208 -0.00002 -0.00746 0.00525 -0.00459 -0.00370 0.00018 0.00402 0.01140 0.00001 -0.02634 0.00050 -0.01613 -0.00698 0.00425 0.00592 -0.00193 0.00006 -0.00877 0.00430 -0.00809 0.00031 0.00004 0.00170 0.00082 -0.00755 0.01052 0.00489 0.00550 -0.00014 0.00487 0.00099 -0.01188 0.00525 0.00415 0.00510 -0.00483 -0.00655 -0.00246 0.00051 0.00541 0.00654 -0.02167 -0.00838 -0.03081 -0.00673 0.13008 0.06722 0.00011 -0.00489 -0.00153 0.00025 0.00054 0.00001 0.00081 -0.00016 -0.00003 -0.00207 0.28537 -1.70694 0.00000 0.45930 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00146 -0.14108 0.07464 -0.02522 -0.01677 -0.02875 0.02243 -0.00452 0.02443 0.01661 0.03098 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0.00105 -0.00811 -0.00887 0.00546 -0.00300 -0.00749 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|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 1.13252 0.85919 0.97460 0.86179 1.32237 1.04945 1.00441 0.44194 0.22082 0.38121 1.13275 0.85887 0.99207 0.93742 1.13260 1.22416 0.91965 0.30668 0.38534 0.34298 1.15913 0.83111 0.82526 0.74660 0.96611 1.01773 1.14225 0.07046 0.20138 0.46190 1.16019 0.82978 0.93009 0.82216 1.09087 0.93297 0.73541 0.18624 0.11146 0.25230 1.17443 0.81397 0.77141 0.33112 0.84742 0.94409 0.76642 -0.09831 -0.09936 0.18842 1.17433 0.81388 0.76224 0.40590 0.92369 0.84187 0.83164 0.00849 0.00026 0.24678 1.17434 0.81409 0.75347 0.54937 0.95902 0.90496 0.76465 0.08867 0.08157 0.23027 1.17439 0.81406 0.75747 0.54349 0.93591 0.94008 0.72964 0.10380 0.05829 0.20807 1.17447 0.81407 0.76223 0.55163 0.91827 0.95193 0.71257 -0.05021 0.13414 0.23105 1.17440 0.81417 0.75492 0.53422 0.93671 0.91288 0.76113 0.10547 -0.01479 0.24224 1.17459 0.81416 0.79610 0.24952 0.86433 0.87771 0.72090 0.08886 0.03520 0.16166 1.17418 0.81431 0.72513 0.72588 0.90375 0.91022 0.92914 0.19811 0.20291 0.20459 0.50349 0.17805 0.47711 0.16819 0.50704 0.21899 0.51414 0.24787 0.51373 0.24603 0.50373 0.25099 0.50475 0.22828 0.50404 0.25229 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C C C H H H H H H H H -0.248303 -0.232520 -0.421921 -0.051474 0.360386 -0.009092 -0.320407 -0.265197 -0.200151 -0.221345 0.216946 -0.788206 0.318463 0.354699 0.273968 0.237990 0.240242 0.245280 0.266970 0.243672 0.00000 -8.28159057e-03 4.32826043e-01 2.93301244e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0210 1.1001 0.0745 1.1029 -63.4035 -75.9683 -70.8121 -17.6290 -0.9173 -0.1173 6.6578 -5.9070 -0.7508 -17.6290 -0.9173 -0.1173 -20.3185 44.0711 3.5208 -1.0217 -14.1649 0.9958 1.7806 -6.9811 4.6358 0.2807 -1777.0533 -1006.1751 -80.0698 -118.5862 1.2398 -94.6793 -24.4973 10.0471 -22.5495 -518.1136 -343.5031 -174.7228 -7.5253 -2.5805 7.7588 0 -568.8383659 8.746E-9 5.52E-5 4.9499437,-4.3917314,-0.5582122,-13.106727,-0.6819717,-0.0872431 C01[X(C8H8N2O2)] -0.0082816 0.432826 0.0293301 @ 0.000022304 0.000033230 0.000038478 0.000002242 0.000023895 -0.000001724 -0.000019379 0.000117945 0.000027323 0.000083971 0.000240822 0.000009522 -0.000020520 -0.000127939 0.000037801 0.000006941 -0.000138069 -0.000055229 -0.000057542 -0.000010269 -0.000032213 0.000016196 0.000019524 -0.000006352 0.000081821 0.000025248 -0.000002425 -0.000040377 -0.000020690 0.000025995 -0.000059889 -0.000128712 -0.000061860 -0.000058379 0.000052518 -0.000004622 -0.000005594 0.000027297 0.000021425 -0.000000025 -0.000077266 -0.000014077 0.000022291 -0.000022927 0.000016959 -0.000009002 0.000011175 0.000006580 0.000009213 0.000036892 -0.000004731 0.000007764 -0.000032331 0.000009056 0.000013932 0.000006095 -0.000003823 0.000004034 -0.000036437 -0.000006081 156.09779999999995 AuxInfo=1/0/N:12,9,10,7,8,11,5,6,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.1,12.1/rA:20O1O1NN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3;s4s5;s5;s6;s7;s8s9;s1s3;s11;s7;s3;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000088877 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:12,9,10,7,8,11,5,6,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.1,12.1/rA:20O1O1NN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3;s4s5;s5;s6;s7;s8s9;s1s3;s11;s7;s3;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31851.inp" -scrdir="/scratch/" chk=000088877-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 000088877 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (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| 0.000236 0.000058 0.042115 0.010810 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.619926e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 644.6378443727 136 320 136 43 43 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:12,9,10,7,8,11,5,6,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.1,12.1/rA:20O1O1NN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3;s4s5;s5;s6;s7;s8s9;s1s3;s11;s7;s3;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.266707 0.000000 2.348118 3.959285 0.000000 4.981654 1.289608 2.669826 0.000000 2.971704 3.591339 1.402791 2.419647 0.000000 4.391233 2.319703 2.423405 1.434149 1.442880 0.000000 2.915461 4.780716 2.500677 3.731668 1.423052 2.466181 0.000000 5.408657 2.818450 3.740647 2.527737 2.494318 1.422479 2.860796 0.000000 4.279517 5.003986 3.757304 4.233287 2.440739 2.802723 1.407538 2.440016 0.000000 5.365983 4.214531 4.257511 3.783906 2.857813 2.439397 2.478934 1.400072 1.425790 0.000000 1.263430 5.335745 1.404201 4.050652 2.528910 3.777180 3.084734 5.010226 4.485600 5.296110 0.000000 2.456598 5.885946 2.450272 4.683223 3.815548 4.829277 4.580579 6.184706 5.967392 6.664558 1.524903 0.000000 2.210843 5.730569 2.756999 4.593180 2.174753 3.454610 1.090840 3.951635 2.186956 3.472357 2.805248 4.322841 0.000000 3.251714 3.356402 1.031725 2.127264 2.036159 2.472505 3.362327 3.893257 4.475743 4.703729 2.105369 2.557400 3.759156 0.000000 6.429613 2.514674 4.587345 2.755825 3.469700 2.164227 3.955539 1.095507 3.452539 2.192503 5.926804 6.983893 5.046291 4.543902 0.000000 4.716214 6.081985 4.651217 5.328874 3.428622 3.898588 2.158834 3.428150 1.095871 2.182389 5.168520 6.687833 2.505474 5.455805 4.359282 0.000000 6.375622 4.913169 5.352077 4.691778 3.952146 3.438446 3.461505 2.172312 2.188731 1.094568 6.373103 7.755831 4.367203 5.778653 2.545573 2.508920 0.000000 3.170645 5.743773 2.759400 4.621391 4.108141 4.948356 5.005417 6.325256 6.343316 6.921282 2.181231 1.105666 4.862118 2.617662 7.042868 7.120968 8.007510 0.000000 2.572273 6.972141 3.371584 5.753473 4.651990 5.792299 5.187669 7.100041 6.595161 7.443881 2.147936 1.099050 4.716035 3.626966 7.956374 7.190705 8.520572 1.794024 0.000000 3.189281 5.701047 2.739689 4.581827 4.093733 4.922519 5.005474 6.303450 6.341710 6.909848 2.183378 1.105523 4.872851 2.579541 7.015563 7.125978 7.996837 1.786824 1.794957 0.000000 C8H8N2O2 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 0 156.09779999999995 AuxInfo=1/0/N:12,9,10,7,8,11,5,6,3,4,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.1,12.1/rA:20O1O1NN2C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2;s3;s4s5;s5;s6;s7;s8s9;s1s3;s11;s7;s3;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.3760744 0.6937790 0.4625954 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= 3916 NPrTT= 20376 LenC2= 3669 LenP2D= 12984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.24D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -568.586473576394 -568.541608276438 0.044865299956 -566.020668837189 2.520939439248 -568.616777123933 -2.596108286744 -568.799378863208 -0.182601739275 -568.812894108629 -0.013515245421 -568.834511403546 -0.021617294917 -568.837938873784 -0.003427470238 -568.838259603009 -0.000320729225 -568.838305918308 -0.000046315299 -568.838326314569 -0.000020396261 -568.838340690383 -0.000014375814 -568.838351126660 -0.000010436277 -568.838366217584 -0.000015090924 -568.838364140291 0.000002077293 -568.838366442014 -0.000002301723 -568.838366466449 -0.000000024435 -568.838366505496 -0.000000039047 -568.838366513087 -0.000000007591 -568.838366513399 -0.000000000312 -568.838366513472 -0.000000000073 -568.838366513475 -0.000000000004 -568.838366513 22 5.662126814351e+02 -2.617154447258e+03 8.374655549366e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690253. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.35D-15 1.59D-09 XBig12= 6.24D+02 1.69D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.35D-15 1.59D-09 XBig12= 1.82D+02 3.02D+00. 60 vectors produced by pass 2 Test12= 6.35D-15 1.59D-09 XBig12= 1.10D+00 1.29D-01. 60 vectors produced by pass 3 Test12= 6.35D-15 1.59D-09 XBig12= 8.07D-04 6.45D-03. 45 vectors produced by pass 4 Test12= 6.35D-15 1.59D-09 XBig12= 1.84D-07 5.11D-05. 9 vectors produced by pass 5 Test12= 6.35D-15 1.59D-09 XBig12= 1.22D-11 5.62D-07. 2 vectors produced by pass 6 Test12= 6.35D-15 1.59D-09 XBig12= 2.51D-15 6.98D-09. InvSVY: IOpt=1 It= 1 EMax= 4.64D-15 Solved reduced A of dimension 296 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.769 4.380 143.223 -0.018 0.015 47.569 315.200 70.782 402.437 0.037 0.021 71.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT639S 2017-06-15T21:34:10.000+02:00 -18.80202 -18.75919 -14.09783 -14.05911 -10.02816 -9.99080 -9.95746 -9.94145 -9.93757 -9.93298 -9.92765 -9.91626 -1.03055 -0.97265 -0.88890 -0.80484 -0.74411 -0.71671 -0.68077 -0.64518 -0.60110 -0.55124 -0.53668 -0.50459 -0.45979 -0.44515 -0.42775 -0.42621 -0.42035 -0.40580 -0.40301 -0.37785 -0.36392 -0.36295 -0.36251 -0.34013 -0.33407 -0.32457 -0.29484 -0.25705 -0.22373 -0.22368 -0.18216 -0.15049 -0.07344 -0.04229 -0.02452 0.05392 0.08720 0.08796 0.09309 0.11672 0.11808 0.12866 0.13974 0.15268 0.16291 0.16795 0.17149 0.18494 0.20016 0.22058 0.23174 0.23672 0.24760 0.25080 0.25665 0.27249 0.28599 0.28843 0.31415 0.32916 0.33225 0.34665 0.34920 0.36205 0.36850 0.37566 0.38010 0.38491 0.40080 0.41085 0.41482 0.44122 0.46374 0.47351 0.49191 0.51274 0.52241 0.55763 0.58307 0.58871 0.60200 0.60522 0.63723 0.65578 0.66528 0.67184 0.68195 0.73788 0.75827 0.76602 0.82441 0.86552 0.87860 0.88905 0.92461 0.95079 0.97938 1.00177 1.03908 1.04110 1.05636 1.11429 1.13120 1.15258 1.21860 1.22176 1.31552 1.37105 1.41092 1.46109 1.64569 1.65622 22.25154 22.39200 22.52893 22.55191 22.59850 22.63380 22.65103 22.74255 31.43420 31.48549 41.48068 41.52288 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 O O N N C C C C C C C C H H H H H H H H -0.248342 -0.232525 -0.421959 -0.051472 0.360460 -0.009023 -0.320524 -0.265277 -0.200172 -0.221338 0.217065 -0.788218 0.318503 0.354701 0.273969 0.237995 0.240238 0.245278 0.266968 0.243671 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C C C C C -0.248342 -0.232525 -0.067258 -0.051472 0.360460 -0.009023 -0.002020 0.008693 0.037823 0.018900 0.217065 -0.032301 0.00000 -4.62825715e-03 -4.33821512e-01 7.23065723e-03 1.57769227e+02 4.38010048e+00 1.43222518e+02 -1.80532923e-02 1.51845994e-02 4.75685923e+01 -42.8828 -10.7827 -0.0009 -0.0006 -0.0004 3.4668 11.1883 76.7253 88.6142 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 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