Gaussian 09 GINC-KIMIK2022 CBGUSER 000291866 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:10,8,9,11,5,6,7,12,15,4,13,14,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.1,15.1/rA:24OO1N1C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s8s9;s7;s11;s12;s1s2s13;s3s13;s5;s6;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11934.inp" -scrdir="/scratch/" chk=000291866.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 24 14 15 5 6 7 8 16 9 17 11 18 10 19 10 20 21 12 22 13 23 14 15 1.3699 0.9989 1.2114 1.1565 1.4055 1.408 1.4684 1.3974 1.0901 1.3956 1.0893 1.3471 1.0972 1.3979 1.0898 1.3996 1.0895 1.0893 1.4528 1.0961 1.3571 1.104 1.483 1.4265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 14 5 5 6 4 4 8 4 4 9 4 4 11 5 5 10 6 6 10 8 8 9 7 7 12 11 11 13 12 12 14 1 1 2 1 4 4 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 13 13 13 14 14 14 24 6 7 7 8 16 16 9 17 17 11 18 18 10 19 19 10 20 20 9 21 21 12 22 22 13 23 23 14 15 15 2 13 13 112.2374 119.3801 121.6118 119.0065 120.1559 120.1545 119.6878 120.168 120.1014 119.7287 124.1158 114.9056 120.9767 120.2039 119.7851 120.011 120.1733 119.9025 119.9241 119.9158 120.0724 120.0117 121.9629 121.1559 116.8798 124.3399 117.0079 118.6522 118.7668 123.352 117.8811 120.3567 111.8481 127.7951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 3 3 15 15 13 13 4 4 -1 -2 179.143 estimate D2E/DX2|estimate D2E/DX2 180.0765 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 24 24 6 6 7 7 5 5 7 7 5 5 6 6 4 4 16 16 4 4 17 17 4 4 18 18 5 5 19 19 6 6 20 20 7 7 22 22 11 11 23 23 12 12 15 15 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 2 13 8 16 8 16 9 17 9 17 11 18 11 18 10 19 10 19 10 20 10 20 12 22 12 22 9 21 9 21 8 21 8 21 13 23 13 23 14 15 14 15 1 2 1 2 0.0344 -179.9731 -0.2869 179.2173 -179.8219 -0.3178 0.6306 -179.8691 -179.8221 -0.3218 -28.6554 151.8407 151.8078 -27.6961 -0.1613 179.909 -179.6678 0.4026 -0.5271 179.5552 179.9707 0.053 179.921 -0.5193 -0.6038 178.9558 0.2695 -179.7981 -179.801 0.1314 0.0754 -179.8571 179.993 0.0605 -177.8463 2.1506 2.5762 -177.4269 -179.8889 0.2068 0.1142 -179.79 -179.9506 0.0412 -0.0411 179.9507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 144 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5120 LenP2D= 17292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.01D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00444 0.00992 0.01321 0.01552 0.01750 0.01843 0.01935 0.02008 0.02048 0.02064 0.02081 0.02090 0.02100 0.02108 0.02114 0.02121 0.02126 0.02312 0.02652 0.02774 0.07629 0.08260 0.14360 0.15924 0.15996 0.16000 0.16000 0.16002 0.16004 0.16027 0.16339 0.21012 0.22000 0.22006 0.22058 0.22192 0.23071 0.24290 0.24987 0.25199 0.25402 0.26895 0.31623 0.33256 0.34024 0.34207 0.34822 0.34846 0.34874 0.34891 0.34935 0.36454 0.37840 0.41310 0.41507 0.41759 0.45132 0.45400 0.45865 0.46554 0.48181 0.50922 0.52069 0.55311 0.93613 1.15584 RFO step: Lambda=-6.82817189D-08. 1 2 0.00082933 0.00000074 0.00000059 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.64051 1.88005 2.37404 2.26286 2.69981 2.69720 2.76339 2.65834 2.06952 2.66205 2.07307 2.61183 2.08075 2.67920 2.06975 2.67344 2.06947 2.07002 2.71484 2.07354 2.62831 2.07774 2.80721 2.70888 1.90701 2.06522 2.14863 2.06933 2.10406 2.09685 2.08227 2.11249 2.07912 2.09157 2.21966 2.01682 2.04670 2.10113 2.09054 2.09151 2.09292 2.09427 2.09600 2.09054 2.09528 2.09736 2.12511 2.10581 2.05226 2.19190 2.07112 2.02016 2.06523 2.12487 2.09309 2.14038 1.95314 2.18967 3.10472 3.14223 0.00005 -3.14022 -0.00048 3.14158 3.14006 -0.00106 0.00042 3.14136 -3.14018 0.00076 0.00147 -3.14018 -3.14117 0.00036 0.00018 -3.14159 3.14131 -0.00046 -0.00005 3.14129 -3.14098 0.00035 -3.14038 0.00078 0.00127 -3.14076 0.00020 -3.14142 -3.14122 0.00036 -0.00026 3.14135 3.14159 0.00001 -3.14062 0.00159 0.00140 -3.13958 -3.13943 0.00216 0.00156 -3.14004 3.14050 0.00028 -0.00109 -3.14132 0.00000 0.00000 -0.00003 0.00012 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00003 -0.00002 -0.00002 0.00007 -0.00002 0.00006 0.00001 -0.00002 -0.00004 -0.00002 -0.00002 0.00000 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00002 0.00006 0.00001 -0.00017 -0.00001 -0.00019 -0.00007 0.00013 -0.00006 0.00004 0.00001 -0.00005 0.00003 -0.00004 0.00001 0.00014 0.00002 -0.00016 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00003 0.00004 -0.00001 -0.00003 0.00008 -0.00006 -0.00002 -0.00006 0.00008 -0.00003 0.00002 0.00001 0.00026 0.00018 0.00016 -0.00014 -0.00005 -0.00021 0.00004 -0.00012 0.00002 0.00006 -0.00007 -0.00003 -0.00034 0.00028 -0.00025 0.00037 0.00001 -0.00008 0.00016 0.00008 0.00005 0.00005 0.00001 0.00001 0.00043 0.00011 -0.00020 -0.00052 0.00007 0.00000 0.00015 0.00008 -0.00010 -0.00002 -0.00009 -0.00002 0.00003 -0.00003 0.00034 0.00028 -0.00012 -0.00002 -0.00005 0.00004 0.00018 -0.00013 0.00009 -0.00022 0.00005 0.00003 -0.00007 0.00022 -0.00004 -0.00003 0.00002 0.00005 0.00001 0.00005 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00008 0.00001 -0.00004 0.00000 0.00031 -0.00003 0.00022 0.00008 -0.00007 0.00000 -0.00006 0.00004 0.00002 -0.00003 0.00006 -0.00003 -0.00007 -0.00007 0.00015 0.00001 -0.00008 0.00007 -0.00001 0.00003 -0.00002 0.00001 0.00007 -0.00008 0.00005 -0.00008 0.00003 0.00008 -0.00010 0.00002 -0.00003 0.00015 -0.00012 0.00015 -0.00010 -0.00005 -0.00006 -0.00013 0.00133 -0.00143 -0.00003 -0.00011 -0.00018 -0.00025 0.00007 0.00007 0.00020 0.00021 -0.00033 -0.00069 -0.00047 -0.00084 -0.00001 0.00005 0.00006 0.00013 -0.00006 -0.00009 -0.00006 -0.00009 -0.00044 -0.00031 -0.00008 0.00006 0.00003 0.00002 -0.00004 -0.00005 0.00001 0.00001 0.00004 0.00004 -0.00015 -0.00017 -0.00028 -0.00030 0.00007 0.00010 0.00009 0.00011 0.00144 -0.00142 0.00141 -0.00145 0.00004 0.00001 0.00000 0.00020 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00007 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00014 -0.00004 0.00003 0.00001 0.00005 -0.00006 -0.00002 0.00005 -0.00003 0.00000 0.00002 -0.00002 0.00007 -0.00005 -0.00002 0.00000 -0.00005 0.00004 -0.00001 0.00002 -0.00002 0.00001 0.00005 -0.00005 0.00002 -0.00004 0.00003 0.00005 -0.00001 -0.00003 -0.00005 0.00009 -0.00004 0.00012 -0.00008 -0.00004 0.00021 0.00005 0.00150 -0.00157 -0.00008 -0.00032 -0.00014 -0.00037 0.00009 0.00013 0.00014 0.00018 -0.00067 -0.00041 -0.00072 -0.00047 -0.00001 -0.00003 0.00023 0.00021 0.00000 -0.00004 -0.00004 -0.00008 -0.00002 -0.00021 -0.00028 -0.00047 0.00009 0.00002 0.00011 0.00003 -0.00009 -0.00001 -0.00005 0.00003 -0.00012 -0.00021 0.00006 -0.00002 -0.00005 0.00007 0.00004 0.00015 0.00161 -0.00155 0.00150 -0.00167 2.64055 1.88007 2.37404 2.26305 2.69983 2.69718 2.76340 2.65835 2.06951 2.66208 2.07307 2.61190 2.08073 2.67921 2.06975 2.67343 2.06947 2.07003 2.71480 2.07352 2.62832 2.07774 2.80735 2.70884 1.90704 2.06523 2.14868 2.06927 2.10405 2.09690 2.08224 2.11250 2.07914 2.09155 2.21973 2.01677 2.04669 2.10114 2.09050 2.09155 2.09291 2.09429 2.09598 2.09055 2.09533 2.09731 2.12513 2.10577 2.05229 2.19195 2.07111 2.02013 2.06518 2.12496 2.09304 2.14050 1.95306 2.18963 3.10493 3.14228 0.00154 3.14139 -0.00056 3.14126 3.13993 -0.00143 0.00050 3.14148 -3.14004 0.00094 0.00080 -3.14059 3.14129 -0.00010 0.00018 3.14157 3.14154 -0.00026 -0.00005 3.14125 -3.14103 0.00027 -3.14040 0.00057 0.00099 -3.14123 0.00029 -3.14140 -3.14110 0.00039 -0.00035 3.14134 3.14154 0.00004 -3.14074 0.00139 0.00146 -3.13960 -3.13948 0.00223 0.00159 -3.13988 -3.14107 -0.00128 0.00041 3.14020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000015 0.003928 0.000829 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.916091e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 24 14 15 5 6 7 8 16 9 17 11 18 10 19 10 20 21 12 22 13 23 14 15 1.3973 0.9949 1.2563 1.1975 1.4287 1.4273 1.4623 1.4067 1.0951 1.4087 1.097 1.3821 1.1011 1.4178 1.0953 1.4147 1.0951 1.0954 1.4366 1.0973 1.3908 1.0995 1.4855 1.4335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 14 5 5 6 4 4 8 4 4 9 4 4 11 5 5 10 6 6 10 8 8 9 7 7 12 11 11 13 12 12 14 1 1 2 1 4 4 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 13 13 13 14 14 14 24 6 7 7 8 16 16 9 17 17 11 18 18 10 19 19 10 20 20 9 21 21 12 22 22 13 23 23 14 15 15 2 13 13 109.2636 118.3285 123.1075 118.564 120.5538 120.1406 119.3055 121.037 119.1249 119.838 127.177 115.5555 117.2675 120.3861 119.7792 119.8346 119.9154 119.9928 120.0918 119.7791 120.0508 120.1701 121.7599 120.6543 117.5858 125.5864 118.6667 115.7468 118.3287 121.7463 119.9249 122.6345 111.9065 125.459 -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 A35 3 15 13 4 -1 177.8874 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 24 24 6 6 7 7 5 5 7 7 5 5 6 6 4 4 16 16 4 4 17 17 4 4 18 18 5 5 19 19 6 6 20 20 7 7 22 22 11 11 23 23 12 12 15 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 14 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 2 13 8 16 8 16 9 17 9 17 11 18 11 18 10 19 10 19 10 20 10 20 12 22 12 22 9 21 9 21 8 21 8 21 13 23 13 23 14 15 14 15 1 2 1 0.0027 180.0785 -0.0278 179.9994 179.9123 -0.0606 0.0239 179.9866 -179.919 0.0438 0.0841 -179.9191 180.024 0.0208 0.0106 180.0003 179.9837 -0.0266 -0.0026 179.9825 -179.9651 0.02 -179.9306 0.0444 0.0726 -179.9523 0.0112 -179.9899 -179.9785 0.0204 -0.0152 179.986 179.9997 0.0009 -179.9441 0.0913 0.0801 -179.8845 -179.8763 0.1237 0.0891 -179.9108 -180.0625 0.0159 -0.0625 -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 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10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13230 0.85943 0.95080 0.87864 0.99231 1.20986 1.26417 0.20389 0.41402 0.50885 1.13245 0.85923 0.97279 0.83456 1.29359 1.08260 1.03541 0.43770 0.20754 0.36526 1.16036 0.82965 0.94709 0.74729 0.81987 1.08798 0.83325 0.20511 0.14954 0.21317 1.17434 0.81393 0.75909 0.39654 0.91301 0.91552 0.79111 -0.13151 -0.23315 0.15834 1.17436 0.81400 0.75413 0.54756 0.93871 0.90832 0.77802 0.14072 0.10804 0.22337 1.17437 0.81402 0.75444 0.54301 0.92135 0.92833 0.77441 0.06242 0.19808 0.22637 1.17443 0.81388 0.76245 0.55162 0.93578 0.94276 0.72025 0.02071 0.13723 0.23134 1.17439 0.81410 0.75618 0.51708 0.91783 0.93244 0.77064 -0.02125 0.15764 0.21871 1.17439 0.81412 0.75608 0.51686 0.93177 0.91722 0.77295 0.08158 0.04091 0.22494 1.17440 0.81412 0.75849 0.52000 0.94294 0.90865 0.76337 0.13700 0.00809 0.20444 1.17435 0.81398 0.75646 0.50926 0.91496 0.94357 0.77594 -0.00337 0.08009 0.21768 1.17446 0.81384 0.76361 0.57532 0.92990 0.95655 0.69850 0.01829 0.13802 0.19906 1.17422 0.81403 0.75017 0.39867 0.92731 0.87024 0.86205 -0.06983 -0.10667 0.23013 1.17452 0.81386 0.80633 0.18691 0.87799 0.85858 0.75312 0.13750 0.11177 0.16444 1.17451 0.81353 0.78040 0.30378 0.80463 0.95813 0.81093 0.23449 0.14458 0.19569 0.51804 0.23273 0.51861 0.23775 0.51488 0.24898 0.51772 0.24404 0.51822 0.24492 0.51792 0.24227 0.51311 0.22304 0.50573 0.22452 0.46748 0.14309 3.8429 -2.4118 -0.3885 4.5536 -69.3534 -94.1036 -89.4276 4.9350 1.8463 -4.3084 14.9414 -9.8087 -5.1327 4.9350 1.8463 -4.3084 -21.7119 -20.9980 -1.1987 69.2211 -6.9247 8.0850 -15.7650 0.5133 -5.3656 -1.0403 -4513.4187 -902.0886 -133.9371 62.7780 69.0919 9.3921 -32.1282 5.9903 -0.3376 -1241.8523 -1050.4816 -161.1515 -68.9198 7.0220 -5.9746 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:10,8,9,11,5,6,7,12,15,4,13,14,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.1,15.1/rA:24OO1N1C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s8s9;s7;s11;s12;s1s2s13;s3s13;s5;s6;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328951 0.000000 3.492013 4.844570 0.000000 7.445454 6.597488 5.912210 0.000000 7.837155 7.386494 5.670149 1.428676 0.000000 8.601490 7.474697 7.315729 1.427296 2.452252 0.000000 6.119139 5.141258 5.091737 1.462325 2.542004 2.484249 0.000000 9.227351 8.782495 6.889871 2.462384 1.406733 2.821433 3.820225 0.000000 9.887446 8.860218 8.299018 2.468789 2.832003 1.408695 3.787524 2.450280 0.000000 10.170373 9.446152 8.118125 2.850151 2.450844 2.444112 4.311623 1.417771 1.414725 0.000000 4.903646 4.316400 3.736183 2.547800 3.079353 3.798063 1.382122 4.483328 5.008379 5.288030 0.000000 3.669576 2.881321 3.549500 3.850759 4.514005 4.937044 2.462610 5.915818 6.248376 6.664329 1.436630 0.000000 2.389151 2.439317 2.630489 5.058975 5.482073 6.246308 3.763040 6.882603 7.508685 7.786311 2.514733 1.390841 0.000000 1.397300 1.256287 3.624647 6.319541 6.887564 7.383814 4.925965 8.293870 8.713467 9.118449 3.837386 2.470230 1.485510 0.000000 2.722481 3.703334 1.197453 5.405624 5.453497 6.745069 4.362480 6.784880 7.863198 7.884226 2.981530 2.467256 1.433479 2.527096 0.000000 7.200823 7.057537 4.725275 2.193560 1.095144 3.450907 2.791175 2.164800 3.927072 3.437859 2.798931 4.193214 4.930248 6.395418 4.662233 0.000000 8.596941 7.202179 7.754999 2.182844 3.446078 1.097022 2.680333 3.918454 2.173862 3.437863 4.062087 4.951858 6.327638 7.296526 7.039577 4.359580 0.000000 6.256900 4.882826 5.819632 2.177145 3.490307 2.632655 1.101084 4.639514 4.039919 4.864054 2.125344 2.653893 4.044452 4.943469 4.934772 3.871135 2.354678 0.000000 9.685599 9.471695 7.031937 3.452922 2.170014 3.916697 4.708151 1.095267 3.442027 2.180540 5.158779 6.590623 7.411882 8.868782 7.111153 2.486748 5.013719 5.611841 0.000000 10.775433 9.594644 9.347343 3.458631 3.927117 2.173946 4.657513 3.444115 1.095114 2.180437 5.951068 7.110379 8.417715 9.551737 8.862077 5.022181 2.501958 4.713725 4.348607 0.000000 11.233370 10.541110 9.060324 3.945555 3.441485 3.437648 5.406978 2.182984 2.181519 1.095408 6.366344 7.752409 8.854373 10.201201 8.894933 4.337989 4.343696 5.938008 2.511211 2.514318 0.000000 5.051083 4.953493 3.080033 2.833871 2.818447 4.236431 2.158868 4.186301 5.250147 5.233359 1.097268 2.174365 2.758683 4.227828 2.653629 2.171636 4.732065 3.111220 4.655322 6.280937 6.255789 0.000000 3.965174 2.482021 4.571483 4.161975 5.095602 4.992770 2.699781 6.455930 6.379213 7.009771 2.188211 1.099492 2.114685 2.592858 3.429247 4.971909 4.763615 2.418309 7.245461 7.119456 8.104807 3.140807 0.000000 0.994881 2.405947 4.465979 8.254708 8.732295 9.345684 6.880624 10.131138 10.667083 11.024688 5.737677 4.418711 3.250809 1.964560 3.715777 8.139524 9.254781 6.900309 10.626259 11.515016 12.098518 5.976396 4.518620 0.000000 1.6391865 0.2115101 0.1873376 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5089 LenP2D= 17160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.97D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -666.721539608768 -666.797803949582 -0.076264340815 -666.853683809024 -0.055879859441 -666.475725053423 0.377958755601 -666.941521576617 -0.465796523195 -666.970445193841 -0.028923617224 -666.972522569532 -0.002077375691 -666.972616116812 -0.000093547280 -666.972638596456 -0.000022479644 -666.972643017812 -0.000004421356 -666.972623112829 0.000019904983 -666.972622874510 0.000000238320 -666.972623263001 -0.000000388492 -666.972623263280 -0.000000000279 -666.972623295059 -0.000000031778 -666.972623295584 -0.000000000525 -666.972623295752 -0.000000000167 -666.972623295756 -0.000000000004 -666.972623295750 0.000000000006 -666.972623296 19 6.644293542388e+02 -3.181875713050e+03 1.036963056562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.51190817e+00 -9.48887358e-01 -1.52859066e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.018939061 0.024409260 0.003561777 0.000878304 -0.069557032 -0.009968931 0.000932279 0.089120283 0.012573794 -0.013623357 -0.008415846 -0.001031368 -0.002484611 0.010100181 -0.000732250 0.002121200 -0.006923038 -0.000867337 0.027041193 -0.010653133 -0.001363963 -0.001692096 0.011171179 -0.002923619 0.007511038 -0.007586457 0.003929264 0.011548703 0.002579385 0.001277507 -0.032694865 0.008717922 -0.000067084 0.030186698 -0.011189113 -0.002258205 -0.021724608 0.006118519 0.001405795 0.004463626 0.042124313 0.006107809 0.001648529 -0.081331341 -0.011517812 -0.002378797 0.001703096 -0.001979038 -0.001902911 -0.004433528 0.000909429 -0.003849810 -0.002125404 0.002324769 0.000862034 0.003474443 -0.001291897 0.002944110 -0.002432346 0.001299163 0.003981786 0.001294982 -0.000010457 0.001333038 0.000666378 0.000410969 -0.002991820 0.003603334 0.000324488 0.006829398 -0.000436036 -0.000112805 0.089120283 0.019415326 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -666.986662167545 -666.986692456138 -0.000030288593 -666.986692398356 0.000000057782 -666.986692503914 -0.000000105558 -666.986692617221 -0.000000113307 -666.986692622126 -0.000000004905 -666.986692622874 -0.000000000748 -666.986692622973 -0.000000000099 -666.986692622979 -0.000000000006 -666.986692622973 0.000000000006 -666.986692623 10 6.636491906928e+02 -3.159688276429e+03 1.026318283478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818860 -18.772852 -14.018505 -10.050198 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57.400384 57.400533 57.400752 57.397157 57.397402 57.389476 57.381341 80.058755 105.853852 105.841935 6.636491906928D+02 PT1303.400S 2018-04-10T16:56:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N C C C C C C C C C C C C H H H H H H H H H -0.414269 -0.221125 0.006687 0.442775 -0.387223 -0.396788 -0.290457 -0.237748 -0.230816 -0.231493 -0.182906 -0.267555 0.149684 0.114977 -0.220682 0.249233 0.243639 0.236144 0.238237 0.236859 0.239810 0.263842 0.269751 0.389424 0.00000 -9.95496 -9.95383 -9.94874 -9.94533 -9.93770 -9.93345 -9.93336 -9.93247 -9.93085 -9.93082 -1.02481 -0.94391 -0.83979 -0.80726 -0.78044 -0.74257 -0.70133 -0.69549 -0.63464 -0.58602 -0.57394 -0.56367 -0.53660 -0.49461 -0.49103 -0.45354 -0.43707 -0.42471 -0.41757 -0.41103 -0.39935 -0.39100 -0.39042 -0.36189 -0.35423 -0.34733 -0.34005 -0.33177 -0.32147 -0.30915 -0.30451 -0.30307 -0.28390 -0.26715 -0.25205 -0.24373 -0.21841 -0.13653 -0.06633 -0.05966 -0.03710 -0.01955 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0.18098 0.09166 -0.13537 -0.06552 0.00398 -0.00186 -0.01923 -0.26330 0.04189 -0.06660 -0.15376 -0.00068 0.23492 -0.22729 0.72170 -0.71101 0.00552 0.81151 -1.10193 -0.61099 0.18489 0.25442 -0.17298 -0.67407 -0.08737 0.43100 0.21879 0.77012 0.46902 -0.47841 -0.30208 -0.65905 -0.04286 0.16289 -0.05244 -0.04782 0.02433 0.18367 -0.03278 -0.16076 0.11297 -0.16732 0.36576 -0.02279 0.01480 -0.03766 0.05977 0.00589 0.05139 -0.03492 -0.01854 -0.00208 -0.02690 -0.01519 -0.00252 0.00925 -0.00863 -0.00456 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13237 0.85936 0.95561 0.89027 0.98899 1.18789 1.26657 0.20835 0.40944 0.51125 1.13254 0.85916 0.97631 0.85629 1.29599 1.04252 1.03478 0.45810 0.21380 0.38164 1.16045 0.82961 0.95351 0.77072 0.81077 1.06127 0.82748 0.22243 0.15833 0.23083 1.17437 0.81395 0.75823 0.41613 0.91051 0.91796 0.77475 -0.13215 -0.31834 0.20908 1.17439 0.81401 0.75365 0.56625 0.93752 0.92153 0.74757 0.12210 0.10476 0.23095 1.17441 0.81402 0.75564 0.55535 0.92282 0.93390 0.74495 0.06315 0.17160 0.24416 1.17447 0.81388 0.76331 0.56412 0.92908 0.94207 0.70774 0.00201 0.15090 0.23801 1.17442 0.81411 0.75590 0.53205 0.91401 0.94189 0.74856 -0.02596 0.13823 0.23918 1.17441 0.81413 0.75520 0.53410 0.93062 0.92507 0.75109 0.07209 0.03861 0.23784 1.17444 0.81414 0.75933 0.53573 0.94257 0.91291 0.73653 0.13341 -0.01456 0.23389 1.17435 0.81398 0.75382 0.52720 0.91213 0.94589 0.76626 -0.00157 0.07437 0.22368 1.17448 0.81385 0.76497 0.57022 0.92351 0.95988 0.69245 0.00352 0.14355 0.20421 1.17426 0.81406 0.74882 0.41773 0.91883 0.86006 0.85842 -0.07411 -0.11609 0.24386 1.17461 0.81389 0.80430 0.23129 0.85540 0.85318 0.73854 0.13037 0.10287 0.17633 1.17458 0.81359 0.78335 0.34178 0.78822 0.94736 0.79428 0.23984 0.12640 0.20288 0.51620 0.24703 0.51515 0.25009 0.51435 0.25586 0.51480 0.24889 0.51510 0.24909 0.51476 0.24739 0.51331 0.23388 0.50703 0.22129 0.47204 0.14077 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N C C C C C C C C C C C C H H H H H H H H H -0.410095 -0.251124 -0.025401 0.475513 -0.372712 -0.379994 -0.285588 -0.232390 -0.233172 -0.228376 -0.190105 -0.250631 0.154143 0.119221 -0.212263 0.236776 0.234765 0.229783 0.236307 0.235809 0.237851 0.252815 0.271677 0.387192 0.00000 1.86941115e+00 -9.36282803e-01 1.02270123e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7516 -2.3798 0.2599 5.3206 -68.5654 -94.3656 -90.9418 5.9834 -0.4872 0.4878 16.0589 -9.7414 -6.3175 5.9834 -0.4872 0.4878 4.7755 -20.7345 5.9096 77.7876 -19.9390 4.1020 -18.3005 0.2412 4.8783 -8.9109 -4631.8255 -965.0120 -102.8135 119.0901 -22.8886 12.4583 42.0969 -24.1091 36.3999 -1272.8192 -1098.1408 -170.3719 18.0001 -12.8181 -3.3492 0 -666.9866926 5.104E-9 2.941E-5 11.9394034,-7.2424812,-4.6969222,4.4485404,-0.3622027,0.3626411 C01 [X(C12H9N1O2)] 1.8694112 -0.9362828 0.1022701 @ 0.000009245 0.000011133 -0.000032759 0.000007318 0.000023833 -0.000055267 -0.000001079 0.000124988 0.000003778 -0.000004069 -0.000008038 0.000000909 0.000002848 0.000005991 0.000019828 -0.000017871 -0.000002383 0.000000154 0.000018796 -0.000005527 -0.000030827 0.000002813 -0.000003074 0.000002755 0.000008210 -0.000003273 -0.000007624 -0.000003431 -0.000002149 0.000006374 -0.000037295 -0.000007804 -0.000012023 0.000013682 0.000007647 0.000004415 0.000026390 0.000042538 -0.000026856 -0.000034140 -0.000039187 0.000108898 0.000000525 -0.000136013 0.000009624 0.000010167 0.000000667 0.000001527 0.000000345 -0.000002327 -0.000012666 -0.000000839 0.000001504 0.000006907 -0.000001251 -0.000001454 0.000011242 -0.000000368 -0.000002771 -0.000008479 0.000001999 -0.000007489 0.000005479 0.000000914 0.000000739 0.000016828 -0.000002217 -0.000002290 -0.000009258 -0.000000691 0.000004739 -0.000002958 190.13389999999993 AuxInfo=1/0/N:10,8,9,11,5,6,7,12,15,4,13,14,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.1,15.1/rA:24OO1N1C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s8s9;s7;s11;s12;s1s2s13;s3s13;s5;s6;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000291866 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H9NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:10,8,9,11,5,6,7,12,15,4,13,14,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.1,15.1/rA:24OO1N1C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s8s9;s7;s11;s12;s1s2s13;s3s13;s5;s6;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15558.inp" -scrdir="/scratch/" chk=000291866-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 000291866 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000134 0.000033 0.019276 0.004485 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.946590e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 802.7341310137 168 396 168 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:10,8,9,11,5,6,7,12,15,4,13,14,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.1,15.1/rA:24OO1N1C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s8s9;s7;s11;s12;s1s2s13;s3s13;s5;s6;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328950 0.000000 3.492013 4.844570 0.000000 7.445454 6.597488 5.912211 0.000000 7.837155 7.386494 5.670149 1.428676 0.000000 8.601490 7.474696 7.315729 1.427296 2.452252 0.000000 6.119138 5.141257 5.091738 1.462326 2.542005 2.484249 0.000000 9.227351 8.782495 6.889872 2.462384 1.406733 2.821433 3.820225 0.000000 9.887446 8.860217 8.299018 2.468789 2.832003 1.408695 3.787524 2.450279 0.000000 10.170373 9.446152 8.118125 2.850151 2.450844 2.444112 4.311623 1.417771 1.414725 0.000000 4.903647 4.316400 3.736184 2.547800 3.079353 3.798062 1.382121 4.483328 5.008379 5.288030 0.000000 3.669576 2.881321 3.549500 3.850760 4.514005 4.937044 2.462609 5.915818 6.248376 6.664330 1.436630 0.000000 2.389151 2.439316 2.630489 5.058976 5.482074 6.246308 3.763040 6.882603 7.508685 7.786312 2.514734 1.390841 0.000000 1.397299 1.256287 3.624647 6.319541 6.887564 7.383813 4.925964 8.293870 8.713466 9.118449 3.837386 2.470230 1.485509 0.000000 2.722481 3.703333 1.197454 5.405624 5.453498 6.745069 4.362479 6.784880 7.863198 7.884226 2.981530 2.467255 1.433479 2.527096 0.000000 7.200823 7.057537 4.725276 2.193560 1.095143 3.450907 2.791175 2.164800 3.927072 3.437858 2.798931 4.193214 4.930249 6.395418 4.662233 0.000000 8.596941 7.202178 7.754998 2.182843 3.446077 1.097022 2.680332 3.918453 2.173862 3.437863 4.062086 4.951858 6.327638 7.296525 7.039577 4.359579 0.000000 6.256900 4.882826 5.819632 2.177145 3.490307 2.632654 1.101083 4.639514 4.039918 4.864054 2.125344 2.653893 4.044452 4.943469 4.934772 3.871134 2.354678 0.000000 9.685599 9.471695 7.031937 3.452923 2.170014 3.916698 4.708151 1.095267 3.442027 2.180540 5.158779 6.590623 7.411882 8.868782 7.111153 2.486747 5.013719 5.611841 0.000000 10.775432 9.594643 9.347343 3.458630 3.927116 2.173946 4.657512 3.444113 1.095113 2.180436 5.951067 7.110379 8.417715 9.551736 8.862077 5.022180 2.501958 4.713725 4.348607 0.000000 11.233370 10.541109 9.060324 3.945555 3.441485 3.437648 5.406979 2.182984 2.181519 1.095408 6.366344 7.752409 8.854373 10.201201 8.894933 4.337989 4.343696 5.938008 2.511212 2.514318 0.000000 5.051083 4.953493 3.080033 2.833871 2.818447 4.236430 2.158869 4.186301 5.250147 5.233358 1.097269 2.174365 2.758684 4.227828 2.653629 2.171636 4.732065 3.111220 4.655321 6.280936 6.255789 0.000000 3.965173 2.482020 4.571483 4.161976 5.095603 4.992770 2.699781 6.455931 6.379214 7.009772 2.188211 1.099493 2.114685 2.592858 3.429247 4.971909 4.763615 2.418310 7.245461 7.119455 8.104807 3.140807 0.000000 0.994881 2.405947 4.465979 8.254708 8.732295 9.345684 6.880624 10.131138 10.667083 11.024687 5.737677 4.418711 3.250808 1.964560 3.715776 8.139524 9.254780 6.900308 10.626258 11.515015 12.098518 5.976396 4.518619 0.000000 C12H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:10,8,9,11,5,6,7,12,15,4,13,14,3,1,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.1,15.1/rA:24OO1N1C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s8s9;s7;s11;s12;s1s2s13;s3s13;s5;s6;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.6391866 0.2115101 0.1873376 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= 5886 NPrTT= 30723 LenC2= 5089 LenP2D= 17160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.97D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -666.747793118841 -666.813132302931 -0.065339184090 -666.849643634895 -0.036511331965 -666.543268133552 0.306375501344 -666.966204546630 -0.422936413079 -666.981447571542 -0.015243024912 -666.986321898378 -0.004874326836 -666.986670904813 -0.000349006435 -666.986706566955 -0.000035662142 -666.986715578332 -0.000009011377 -666.986723610656 -0.000008032324 -666.986722936168 0.000000674488 -666.986723839538 -0.000000903369 -666.986723825391 0.000000014147 -666.986723864685 -0.000000039294 -666.986723867096 -0.000000002411 -666.986723867541 -0.000000000445 -666.986723867570 -0.000000000029 -666.986723867558 0.000000000011 -666.986723868 19 6.636489591726e+02 -3.159687785439e+03 1.026317971385e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 402653184 MDV= 301777317 LenX= 301777317 LenY= 301748652 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190927. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.04D-15 1.33D-09 XBig12= 1.97D+03 4.24D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.04D-15 1.33D-09 XBig12= 3.11D+02 4.39D+00. 72 vectors produced by pass 2 Test12= 8.04D-15 1.33D-09 XBig12= 2.31D+00 1.93D-01. 72 vectors produced by pass 3 Test12= 8.04D-15 1.33D-09 XBig12= 1.87D-03 1.02D-02. 59 vectors produced by pass 4 Test12= 8.04D-15 1.33D-09 XBig12= 4.14D-07 6.18D-05. 15 vectors produced by pass 5 Test12= 8.04D-15 1.33D-09 XBig12= 2.44D-11 6.67D-07. 2 vectors produced by pass 6 Test12= 8.04D-15 1.33D-09 XBig12= 2.25D-15 8.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 364 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.499 -13.212 153.478 0.026 0.073 54.426 791.795 -70.871 365.829 0.055 0.174 78.284 (Enter /mnt/data/applications/G09/g09/l716.exe) PT880.200S 2018-04-10T17:00:19.000+02:00 -18.81886 -18.77285 -14.01851 -10.05020 -9.96583 -9.95497 -9.95383 -9.94875 -9.94534 -9.93771 -9.93346 -9.93337 -9.93248 -9.93086 -9.93083 -1.02482 -0.94391 -0.83979 -0.80727 -0.78044 -0.74257 -0.70133 -0.69549 -0.63464 -0.58602 -0.57395 -0.56367 -0.53661 -0.49461 -0.49104 -0.45355 -0.43707 -0.42472 -0.41757 -0.41103 -0.39936 -0.39100 -0.39042 -0.36190 -0.35423 -0.34733 -0.34006 -0.33178 -0.32148 -0.30915 -0.30451 -0.30307 -0.28390 -0.26715 -0.25205 -0.24373 -0.21842 -0.13654 -0.06633 -0.05967 -0.03710 -0.01955 -0.00586 0.03413 0.07027 0.07553 0.08250 0.08922 0.10007 0.11247 0.11766 0.12188 0.12588 0.14241 0.15451 0.16524 0.18005 0.20161 0.20697 0.21446 0.23249 0.23339 0.24686 0.25139 0.25276 0.26702 0.28029 0.28067 0.28929 0.30014 0.31628 0.31658 0.32153 0.32963 0.32994 0.33863 0.34961 0.35446 0.36407 0.36863 0.37654 0.38055 0.39156 0.39664 0.40832 0.41392 0.41821 0.42253 0.43936 0.44057 0.45427 0.46693 0.47736 0.49173 0.49208 0.51160 0.53963 0.55829 0.57753 0.59057 0.59676 0.59858 0.61883 0.63747 0.64589 0.66358 0.66859 0.68678 0.71433 0.76592 0.78149 0.79706 0.80745 0.82198 0.84799 0.88389 0.88752 0.91902 0.93602 0.95613 0.97599 1.00616 1.01688 1.04267 1.04938 1.08096 1.09921 1.11506 1.16478 1.19930 1.26988 1.29237 1.35100 1.36531 1.42189 1.47204 1.56482 1.70567 22.23534 22.38692 22.46064 22.50972 22.52853 22.56115 22.60824 22.62954 22.66130 22.71905 22.73528 22.75722 31.48629 41.45048 41.53087 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N C C C C C C C C C C C C H H H H H H H H H -0.410091 -0.251113 -0.025384 0.475424 -0.372676 -0.380016 -0.285579 -0.232410 -0.233165 -0.228358 -0.190101 -0.250653 0.154172 0.119209 -0.212318 0.236788 0.234789 0.229790 0.236329 0.235815 0.237850 0.252820 0.271683 0.387194 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.022897 -0.251113 -0.025384 0.475424 -0.135888 -0.145226 -0.055789 0.003920 0.002649 0.009492 0.062719 0.021030 0.154172 0.119209 -0.212318 0.00000 1.85463402e+00 -9.70620804e-01 3.42873528e-03 3.60499051e+02 -1.32117911e+01 1.53478216e+02 2.61634898e-02 7.34193941e-02 5.44258933e+01 -0.0007 -0.0006 -0.0004 5.1258 7.1165 13.0457 39.7297 48.8308 52.8427 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.5196 48.7469 52.8136 74.1632 133.3003 136.7620 151.5158 239.0026 250.4358 258.4034 324.3398 357.5599 402.1092 428.4123 466.6122 498.3071 515.1727 548.4924 603.3528 614.3694 617.7553 635.0009 691.4222 730.7251 763.9553 772.2930 846.6755 857.5433 896.3557 934.4130 953.4319 983.7350 987.5131 1001.4033 1013.1577 1014.8141 1025.8070 1086.3736 1115.1500 1176.5382 1191.5356 1195.8645 1244.1380 1278.7184 1304.1275 1321.8188 1340.4053 1354.8471 1392.1838 1442.4371 1482.8236 1566.8779 1579.5609 1602.7929 1613.6554 1641.1674 2166.1054 3087.6670 3112.6606 3124.3924 3127.1585 3134.9292 3145.4141 3156.7120 3171.0124 3532.2202 4.5062 5.9131 6.9479 9.4636 8.8900 4.9123 6.9270 2.1111 7.2349 4.9251 5.6413 3.8368 2.7726 6.9934 6.4228 2.9598 8.4760 2.1162 5.4342 6.4403 1.8393 4.5211 1.6947 7.9795 6.4339 1.7184 1.2798 4.5922 1.5821 1.5532 1.4335 1.3949 6.1516 1.3096 1.1973 4.9107 2.2080 1.6462 1.9728 1.0767 1.4070 1.3742 2.1332 1.5393 1.5369 1.9500 2.0364 1.8663 5.9664 2.3475 2.2655 6.7430 5.3604 5.5907 6.3326 6.7112 12.6219 1.0904 1.0919 1.0881 1.0885 1.0864 1.0913 1.0963 1.1016 1.0642 0.0041 0.0083 0.0114 0.0307 0.0931 0.0541 0.0937 0.0710 0.2673 0.1938 0.3496 0.2890 0.2641 0.7562 0.8239 0.4330 1.3254 0.3751 1.1655 1.4322 0.4136 1.0741 0.4774 2.5103 2.2124 0.6039 0.5405 1.9897 0.7489 0.7990 0.7678 0.7953 3.5345 0.7738 0.7241 2.9796 1.3689 1.1447 1.4454 0.8781 1.1769 1.1578 1.9455 1.4829 1.5401 2.0074 2.1557 2.0184 6.8133 2.8778 2.9349 9.7538 7.8800 8.4620 9.7152 10.6501 34.8925 6.1250 6.2331 6.2582 6.2718 6.2909 6.3612 6.4365 6.5262 7.8232 0.2436 0.7952 0.9156 2.5867 1.4021 0.9467 0.8918 0.3692 0.6723 0.5248 2.4510 0.0477 0.0062 25.1835 25.1108 27.6419 10.2894 32.8587 1.3155 0.4249 109.0340 66.3392 48.9725 21.3222 1.0728 58.8739 0.0002 10.5084 0.1972 0.0144 5.2262 0.0036 6.9457 14.1740 55.0314 314.0968 24.7068 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