Gaussian 09 GINC-KIMIK2069 CBGUSER 000131869 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 278.18109999999984 0 1 AuxInfo=1/0/N:15,16,18,13,19,12,14,17,11,10,7,9,8,6,4,5,2,3,1/E:(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,14.1,15.1,16.1/rA:26SOOO1O1O1N2NN2NNC3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;s4s5;s7;;s10;s2;s8s12;s3s7s12;s13;s2s15;s1s3s9;s1;s6s10s18;s15;s16;s18;s18;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28633.inp" -scrdir="/scratch/" chk=000131869.chk nprocshared=4 mem=3GB #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 000131869 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 32 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 5 6 7 7 8 9 10 10 10 11 11 12 12 13 15 15 16 18 18 18 17 18 12 16 14 17 8 8 19 9 14 13 17 11 19 24 25 26 13 14 15 16 20 21 19 22 23 1.7909 1.8085 1.3615 1.359 1.3612 1.3335 1.2609 1.2608 1.2302 1.3825 1.3125 1.4075 1.2841 1.38 1.3829 1.015 1.0192 1.0191 1.3788 1.4164 1.4152 1.3755 1.081 1.0801 1.5104 1.0947 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 17 12 14 9 4 4 5 7 11 11 19 10 10 25 2 2 13 8 8 12 3 3 7 13 13 16 2 2 15 1 1 3 1 1 1 19 19 22 6 6 10 1 2 3 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 18 16 17 14 5 13 13 17 19 24 24 25 26 26 13 14 14 12 15 15 7 12 12 16 20 20 15 21 21 3 9 9 19 22 23 22 23 23 10 18 18 101.6526 106.8097 99.1585 105.9005 121.0379 119.4794 119.4828 103.9438 118.9902 117.9967 123.0129 106.8628 106.8623 106.0158 110.2014 121.5528 128.2459 126.0784 127.618 106.3036 113.5724 123.0908 123.3367 106.1205 128.139 125.7405 110.5648 115.6246 133.8105 120.7848 121.7903 117.4247 108.8639 110.3963 109.6917 108.1101 111.3165 108.4505 125.5187 121.7555 112.7225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 18 18 17 17 17 16 16 12 12 17 17 14 14 14 9 9 4 4 5 5 7 7 19 19 24 24 11 11 24 24 2 2 14 14 2 2 13 13 8 8 12 12 13 13 20 20 1 1 22 22 23 23 1 1 1 1 1 2 2 2 2 3 3 3 3 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 18 18 17 17 18 18 18 12 12 16 16 14 14 17 17 9 14 14 13 13 13 13 17 17 11 11 11 11 19 19 19 19 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 3 9 19 22 23 13 14 15 21 7 12 1 9 17 3 12 12 15 12 15 1 3 25 26 25 26 6 18 6 18 8 15 8 15 3 7 3 7 16 20 16 20 2 21 2 21 6 10 6 10 6 10 0.1495 -179.9948 -179.9976 -61.4753 57.9771 -0.0043 179.9797 0.011 -179.9934 -0.009 -179.9183 179.8593 -0.0025 -0.0162 0.0163 179.9254 -179.9866 0.0017 -0.0089 179.9794 -179.8484 0.0119 -123.2943 123.5565 56.5394 -56.6098 0.0082 179.3534 -179.8167 -0.4715 179.9866 -0.0037 0.0039 -179.9864 -90.0825 90.0169 89.8984 -90.0021 -179.98 -0.0018 0.0101 179.9883 -0.0132 179.9924 -179.9921 0.0135 59.1271 -120.2461 -60.8221 119.8047 -179.838 0.7887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 156 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 26 26 26 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= 8778 NPrTT= 45569 LenC2= 7171 LenP2D= 22935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.19D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00204 0.00354 0.00558 0.00775 0.01667 0.01885 0.02074 0.02128 0.02162 0.02287 0.02368 0.02385 0.02492 0.03001 0.03574 0.04033 0.04256 0.05030 0.06072 0.06947 0.09233 0.11235 0.12348 0.14770 0.15785 0.15966 0.16093 0.17469 0.18276 0.20236 0.20927 0.22425 0.22955 0.23301 0.23786 0.24630 0.24884 0.25139 0.25218 0.25638 0.26418 0.26793 0.30044 0.31966 0.34420 0.34705 0.35865 0.35982 0.36339 0.38409 0.40607 0.41994 0.43161 0.43801 0.44373 0.44647 0.45069 0.47301 0.48575 0.48954 0.49444 0.50624 0.51104 0.52205 0.57794 0.59751 0.66513 0.77144 0.77868 0.89887 1.48701 RFO step: Lambda=-1.34589946D-07. 1 2 3 0.00184146 0.00000264 0.00000000 0.00000116 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.35714 3.62117 2.65013 2.66489 2.68214 2.67564 2.44029 2.46161 2.40613 2.69987 2.54292 2.72222 2.53894 2.68756 2.60619 1.95234 1.95088 1.94542 2.66471 2.71754 2.72712 2.60161 2.05255 2.05139 2.88099 2.08255 2.08008 1.74416 1.87949 1.78093 1.86841 2.15955 2.05415 2.06927 1.85804 2.08521 2.00435 2.13850 1.88901 1.93783 1.94929 1.87629 2.00393 2.40253 2.25209 2.13947 1.89126 1.95337 2.11020 2.21908 1.85308 2.19169 2.23838 1.92457 2.01040 2.34822 2.09574 2.22352 1.96392 1.97408 1.78332 1.88408 1.90162 1.99035 1.91900 2.13804 2.14299 2.00199 -0.24874 2.89729 1.45774 -2.78413 -0.76127 -0.00086 3.11494 -0.00698 3.13526 0.01282 3.12176 3.13910 -0.00631 0.00981 -0.01442 -3.12087 -3.00904 0.16539 0.15431 -2.95445 3.13561 -0.00183 -0.18400 1.96134 2.61603 -1.52181 -0.11763 3.04248 -2.89040 0.26971 -3.10448 0.00796 0.07186 -3.09888 -2.83633 0.26726 0.26875 -2.91085 3.10265 -0.03123 -0.01207 3.13724 0.01166 -3.13076 -3.13792 0.00285 1.03504 -2.12512 -0.93531 2.18771 -3.08634 0.03668 0.00000 0.00003 -0.00005 0.00002 -0.00007 0.00006 0.00002 -0.00004 -0.00006 0.00000 0.00002 0.00000 -0.00003 0.00007 0.00007 0.00000 -0.00002 -0.00001 0.00004 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00004 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00004 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00006 -0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00002 0.00006 -0.00001 -0.00003 -0.00004 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00003 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00023 -0.00012 -0.00002 -0.00018 0.00006 0.00008 -0.00010 0.00001 0.00001 0.00008 0.00006 0.00001 -0.00006 0.00014 0.00002 0.00003 0.00001 0.00000 0.00002 0.00007 -0.00001 -0.00001 0.00000 -0.00013 -0.00003 0.00001 -0.00024 0.00002 0.00004 -0.00003 -0.00002 -0.00006 0.00008 0.00000 0.00007 0.00001 -0.00019 0.00011 0.00001 -0.00009 0.00005 0.00009 -0.00013 0.00020 -0.00014 -0.00006 0.00003 -0.00006 0.00003 0.00000 -0.00005 0.00004 -0.00001 0.00003 -0.00002 0.00005 -0.00001 -0.00004 -0.00007 -0.00003 -0.00010 0.00022 0.00004 -0.00007 -0.00004 0.00007 -0.00004 0.00056 0.00119 -0.00076 -0.00055 -0.00069 -0.00007 0.00017 0.00003 0.00009 0.00019 0.00002 0.00023 -0.00031 -0.00019 -0.00001 0.00017 -0.00095 -0.00113 -0.00096 -0.00115 -0.00027 0.00032 -0.00085 -0.00089 -0.00122 -0.00126 0.00015 0.00026 0.00051 0.00062 -0.00008 0.00009 -0.00042 -0.00025 0.00062 0.00043 0.00097 0.00078 0.00009 0.00030 -0.00007 0.00014 0.00002 -0.00005 -0.00019 -0.00026 -0.00046 -0.00058 -0.00052 -0.00064 -0.00063 -0.00074 -0.00005 0.00007 -0.00011 0.00004 -0.00015 0.00010 0.00002 0.00000 -0.00008 0.00003 0.00000 -0.00004 -0.00004 0.00014 0.00007 0.00004 -0.00003 0.00000 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00000 -0.00010 0.00002 0.00000 -0.00005 0.00004 -0.00004 0.00001 0.00002 -0.00010 -0.00018 -0.00025 -0.00002 -0.00011 0.00000 0.00002 0.00005 -0.00006 -0.00010 0.00010 -0.00001 0.00006 0.00010 -0.00017 0.00000 -0.00002 0.00002 -0.00003 -0.00001 0.00003 -0.00009 0.00013 -0.00004 0.00022 -0.00007 -0.00009 -0.00015 0.00004 0.00004 0.00006 0.00008 -0.00014 -0.00174 -0.00224 0.00029 0.00018 0.00015 -0.00006 0.00029 0.00023 0.00018 0.00024 -0.00010 -0.00050 -0.00007 0.00025 -0.00031 0.00005 -0.00075 -0.00022 -0.00077 -0.00024 0.00036 -0.00011 0.00028 0.00020 -0.00134 -0.00143 -0.00050 -0.00034 0.00124 0.00140 0.00036 -0.00011 -0.00012 -0.00059 0.00204 0.00165 0.00254 0.00215 -0.00019 -0.00037 0.00025 0.00006 -0.00029 -0.00023 -0.00010 -0.00004 -0.00077 -0.00094 -0.00072 -0.00089 -0.00068 -0.00085 -0.00010 0.00031 -0.00023 0.00002 -0.00033 0.00016 0.00010 -0.00010 -0.00007 0.00004 0.00008 0.00001 -0.00004 0.00008 0.00022 0.00006 0.00000 0.00001 0.00000 0.00007 0.00006 -0.00001 0.00000 -0.00001 -0.00018 0.00002 0.00001 -0.00034 0.00003 0.00004 -0.00008 0.00001 -0.00010 0.00009 0.00003 -0.00003 -0.00017 -0.00044 0.00009 -0.00009 -0.00010 0.00007 0.00013 -0.00019 0.00010 -0.00004 -0.00007 0.00008 0.00004 -0.00014 0.00000 -0.00007 0.00006 -0.00003 0.00002 0.00001 -0.00004 0.00012 -0.00008 0.00015 -0.00010 -0.00019 0.00007 0.00008 -0.00004 0.00002 0.00015 -0.00018 -0.00118 -0.00104 -0.00047 -0.00038 -0.00054 -0.00014 0.00046 0.00026 0.00026 0.00042 -0.00008 -0.00027 -0.00039 0.00006 -0.00032 0.00022 -0.00170 -0.00136 -0.00173 -0.00139 0.00009 0.00021 -0.00057 -0.00069 -0.00257 -0.00269 -0.00035 -0.00008 0.00175 0.00202 0.00028 -0.00003 -0.00054 -0.00084 0.00266 0.00208 0.00351 0.00293 -0.00010 -0.00008 0.00018 0.00020 -0.00027 -0.00028 -0.00029 -0.00030 -0.00124 -0.00151 -0.00124 -0.00152 -0.00131 -0.00159 3.35705 3.62148 2.64990 2.66492 2.68180 2.67580 2.44039 2.46151 2.40606 2.69991 2.54300 2.72223 2.53890 2.68764 2.60640 1.95241 1.95088 1.94543 2.66471 2.71761 2.72718 2.60160 2.05255 2.05139 2.88081 2.08257 2.08009 1.74382 1.87953 1.78097 1.86833 2.15956 2.05404 2.06936 1.85807 2.08517 2.00418 2.13807 1.88909 1.93773 1.94920 1.87637 2.00407 2.40234 2.25219 2.13943 1.89119 1.95345 2.11024 2.21894 1.85309 2.19163 2.23844 1.92453 2.01042 2.34823 2.09570 2.22364 1.96384 1.97423 1.78323 1.88389 1.90169 1.99043 1.91896 2.13806 2.14315 2.00181 -0.24992 2.89625 1.45727 -2.78451 -0.76180 -0.00100 3.11541 -0.00672 3.13552 0.01325 3.12168 3.13883 -0.00670 0.00987 -0.01474 -3.12065 -3.01074 0.16403 0.15258 -2.95583 3.13570 -0.00161 -0.18457 1.96066 2.61346 -1.52450 -0.11798 3.04240 -2.88865 0.27173 -3.10420 0.00793 0.07133 -3.09972 -2.83367 0.26934 0.27226 -2.90792 3.10255 -0.03131 -0.01189 3.13744 0.01139 -3.13103 -3.13821 0.00255 1.03381 -2.12663 -0.93655 2.18619 -3.08765 0.03509 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000024 0.006772 0.001841 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.963064e-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 R25 R26 R27 1 1 2 2 3 3 4 5 6 7 7 8 9 10 10 10 11 11 12 12 13 15 15 16 18 18 18 17 18 12 16 14 17 8 8 19 9 14 13 17 11 19 24 25 26 13 14 15 16 20 21 19 22 23 1.7765 1.9162 1.4024 1.4102 1.4193 1.4159 1.2913 1.3026 1.2733 1.4287 1.3457 1.4405 1.3435 1.4222 1.3791 1.0331 1.0324 1.0295 1.4101 1.4381 1.4431 1.3767 1.0862 1.0855 1.5246 1.102 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 17 12 14 9 4 4 5 7 11 11 19 10 10 25 2 2 13 8 8 12 3 3 7 13 13 16 2 2 15 1 1 3 1 1 1 19 19 22 6 6 10 1 2 3 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 18 16 17 14 5 13 13 17 19 24 24 25 26 26 13 14 14 12 15 15 7 12 12 16 20 20 15 21 21 3 9 9 19 22 23 22 23 23 10 18 18 99.9329 107.6871 102.0396 107.0521 123.733 117.6939 118.5604 106.458 119.4735 114.8409 122.5273 108.2321 111.0292 111.6863 107.5036 114.8169 137.655 129.0353 122.5823 108.3611 111.9197 120.9057 127.1441 106.1739 125.5747 128.2498 110.2695 115.1873 134.5432 120.077 127.3983 112.5243 113.1062 102.1768 107.9498 108.9548 114.0388 109.9506 122.5006 122.7846 114.7058 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 18 18 17 17 17 16 16 12 12 17 17 14 14 14 9 9 4 4 5 5 7 7 19 19 24 24 11 11 24 24 2 2 14 14 2 2 13 13 8 8 12 12 13 13 20 20 1 1 22 22 23 1 1 1 1 1 2 2 2 2 3 3 3 3 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 18 17 17 18 18 18 12 12 16 16 14 14 17 17 9 14 14 13 13 13 13 17 17 11 11 11 11 19 19 19 19 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 3 9 19 22 23 13 14 15 21 7 12 1 9 17 3 12 12 15 12 15 1 3 25 26 25 26 6 18 6 18 8 15 8 15 3 7 3 7 16 20 16 20 2 21 2 21 6 10 6 10 6 -14.2518 166.0023 83.5225 -159.5188 -43.6173 -0.0492 178.4732 -0.4001 179.6371 0.7347 178.8638 179.857 -0.3616 0.5622 -0.8264 -178.8124 -172.4052 9.4763 8.8412 -169.2773 179.6572 -0.1047 -10.5427 112.3766 149.8876 -87.1932 -6.7395 174.3212 -165.6077 15.453 -177.8737 0.4559 4.1175 -177.5529 -162.5095 15.3129 15.3983 -166.7793 177.7688 -1.7894 -0.6914 179.7504 0.668 -179.3792 -179.7896 0.1632 59.3036 -121.7604 -53.5893 125.3467 -176.8345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.18109999999984 AuxInfo=1/0/N:15,16,18,13,19,12,14,17,11,10,7,9,8,6,4,5,2,3,1/E:(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,14.1,15.1,16.1/rA:26SOOO1O1O1N2NN2NNC3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;s4s5;s7;;s10;s2;s8s12;s3s7s12;s13;s2s15;s1s3s9;s1;s6s10s18;s15;s16;s18;s18;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.905118 0.000000 2.725898 3.301318 0.000000 7.223691 4.538918 4.979181 0.000000 5.180794 4.164739 3.282428 2.195184 0.000000 3.115694 8.317693 5.138493 8.941703 7.106904 0.000000 3.841896 3.266841 2.237068 4.955301 3.259808 6.778645 0.000000 6.066445 3.606120 3.763771 1.260857 1.260841 8.000962 3.736678 0.000000 2.698049 4.381484 2.237127 5.897381 3.908596 5.742984 1.382526 4.673826 0.000000 3.697069 7.833741 5.142066 9.433523 7.801268 2.324356 7.035505 8.427650 6.179028 0.000000 4.836305 9.204268 6.505001 10.714039 9.077891 2.774101 8.352971 9.739921 7.422431 1.380011 0.000000 5.108718 1.361490 2.442159 3.599705 2.840021 7.521140 2.402484 2.483474 3.523339 7.391949 8.770383 0.000000 6.020141 2.247473 3.398110 2.305950 2.305977 8.175661 3.364826 1.407485 4.495756 8.231713 9.590610 1.378774 0.000000 3.793901 2.424431 1.361207 4.338562 2.818490 6.433587 1.312499 3.084510 2.151348 6.475838 7.840372 1.416354 2.514921 0.000000 7.215094 2.247663 4.507403 2.891909 3.644855 9.318264 4.475869 2.532904 5.691018 9.129098 10.486253 2.235946 1.415232 3.625163 0.000000 7.106536 1.359005 4.414744 4.199186 4.510230 9.349290 4.382804 3.604299 5.585665 8.870353 10.230886 2.184199 2.230636 3.538058 1.375457 0.000000 1.790931 4.295000 1.333549 5.823786 3.840191 4.704520 2.101412 4.596087 1.284115 5.016051 6.303001 3.431198 4.408495 2.051606 5.604088 5.499266 0.000000 1.808532 5.958341 2.906866 7.202712 5.440755 2.398016 4.812545 6.147159 4.027335 2.409826 3.702040 5.269397 6.055909 4.256135 7.112268 7.016284 2.790449 0.000000 2.705248 7.433914 4.413122 8.546380 6.786932 1.230217 6.228944 7.548426 5.298621 1.382904 2.380488 6.777125 7.531697 5.755247 8.577039 8.480119 4.147451 1.510376 0.000000 8.181843 3.285351 5.494198 2.835929 4.191011 10.150538 5.464921 2.953848 6.685004 10.003355 11.342198 3.290127 2.249712 4.649888 1.081041 2.190343 6.599908 8.006929 9.443136 0.000000 7.914058 2.069595 5.277935 5.153037 5.589624 10.136131 5.248197 4.656638 6.432906 9.460339 10.799188 3.180169 3.302502 4.454474 2.261756 1.080127 6.349488 7.767920 9.197326 2.756398 0.000000 2.418508 5.827582 2.819069 6.439746 4.776831 2.712232 4.828635 5.482998 4.223954 3.117130 4.327624 5.000071 5.561225 4.130751 6.648306 6.743455 2.986988 1.094716 2.123101 7.458045 7.564397 0.000000 2.408691 5.404800 2.761790 7.253864 5.659443 3.285900 4.779365 6.173204 4.184090 2.455775 3.835767 4.942455 5.842156 4.074707 6.739531 6.469035 2.944136 1.094235 2.163370 7.660506 7.114544 1.775944 0.000000 3.911590 7.294917 4.919048 9.296361 7.773391 3.233768 6.849164 8.271719 6.125444 1.014994 2.061475 7.012690 7.915603 6.203175 8.695478 8.316897 4.956792 2.576976 2.114738 9.580792 8.820629 3.319054 2.167851 0.000000 5.143560 9.497851 6.902580 11.355832 9.674165 3.481091 8.627279 10.325479 7.660654 1.938882 1.019222 9.157102 10.081421 8.192723 10.947821 10.581838 6.617309 4.235230 3.035331 11.847295 11.094133 5.017420 4.241529 2.328581 0.000000 5.598342 9.486576 6.966840 10.961133 9.472440 3.483543 8.942189 10.047191 8.113445 1.938786 1.019099 9.114490 9.872941 8.306869 10.681521 10.427021 6.935487 4.242104 3.036719 11.487032 10.948163 4.722374 4.245391 2.328901 1.628045 0.000000 0.6725347 0.1433616 0.1423230 -18.74935 -14.23799 -14.07309 -14.06038 -14.05023 -14.04346 -10.03577 -10.02686 -10.02589 -10.02265 -10.00471 -10.00182 -9.95931 -9.95640 -7.73526 -5.75906 -5.75286 -5.74365 -1.16011 -1.15406 -1.11207 -0.99175 -0.98757 -0.97222 -0.94029 -0.84439 -0.82763 -0.78951 -0.76502 -0.74727 -0.71622 -0.66570 -0.65647 -0.60352 -0.59313 -0.56813 -0.56013 -0.52631 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9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74109 1.22727 0.97868 1.00607 1.10576 0.82246 1.78971 1.80371 1.80167 0.21191 0.20941 0.20973 0.59354 0.77583 0.75003 0.35707 0.65399 0.58011 1.13234 0.85926 0.96286 0.86931 1.12930 1.10261 1.21962 0.26320 0.24407 0.36712 1.13235 0.85918 0.96435 0.86326 1.05072 1.19730 1.21535 0.13660 0.34567 0.36155 1.13271 0.85884 0.98891 0.92540 1.04267 1.28493 0.97990 0.28878 0.41637 0.26834 1.13270 0.85885 0.98738 0.93215 1.00264 1.08392 1.22465 0.25870 0.30806 0.39490 1.13250 0.85918 0.97907 0.83603 1.27356 1.10103 1.01515 0.37587 0.26428 0.33997 1.16006 0.82989 0.91971 0.81035 0.98992 0.89613 0.95505 0.16495 0.14711 0.19332 1.15951 0.83055 0.89678 0.57968 0.97553 1.00433 0.99393 0.12280 0.19005 0.18776 1.15995 0.82999 0.90982 0.78996 0.84458 1.01968 1.01559 -0.02598 0.25386 0.23909 1.15914 0.83122 0.83194 0.66721 0.90976 1.00202 1.19901 0.10610 0.21376 0.48603 1.15949 0.83082 0.86567 0.79784 0.84882 1.18226 0.99620 0.13827 0.43824 0.18065 1.17417 0.81388 0.76477 0.30962 0.93210 0.79666 0.88641 0.00153 0.04053 0.09003 1.17418 0.81400 0.76388 0.31155 0.92764 0.85042 0.87869 0.02742 0.02478 0.07180 1.17419 0.81382 0.78796 0.22987 0.81636 0.91978 0.88614 -0.03781 0.14116 0.15066 1.17429 0.81414 0.75319 0.50202 0.90719 0.85944 0.89078 0.18317 0.07425 0.16703 1.17438 0.81409 0.77716 0.45346 0.76990 0.95178 0.85247 0.08996 0.14175 0.12280 1.17431 0.81383 0.79673 0.41872 0.91243 0.83428 0.85370 -0.00868 0.19789 0.17447 1.17417 0.81415 0.71942 0.81206 0.91947 0.90601 0.89951 0.14216 0.21066 0.21705 1.17448 0.81410 0.79049 0.19084 0.89212 0.84989 0.76685 0.07194 0.02217 0.13270 0.50572 0.19493 0.51030 0.20991 0.50544 0.17692 0.51409 0.22442 0.50073 0.19929 0.50944 0.20447 0.51009 0.20705 0.0356 11.8245 -0.0264 11.8246 -104.1206 -109.9821 -128.4974 -16.6319 3.1136 1.8267 10.0794 4.2179 -14.2974 -16.6319 3.1136 1.8267 120.1387 67.6023 29.8695 -3.3974 256.4134 -57.6059 5.2176 31.8592 7.7361 -7.4118 -7391.5926 -957.3365 -1035.4282 -852.6327 195.6666 -70.3666 -36.0238 -85.7012 -36.6615 -1064.7605 -1560.2414 -369.4887 139.0237 -65.8162 6.7813 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.18109999999984 AuxInfo=1/0/N:15,16,18,13,19,12,14,17,11,10,7,9,8,6,4,5,2,3,1/E:(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,14.1,15.1,16.1/rA:26SOOO1O1O1N2NN2NNC3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;s4s5;s7;;s10;s2;s8s12;s3s7s12;s13;s2s15;s1s3s9;s1;s6s10s18;s15;s16;s18;s18;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.286838 0.000000 2.771637 3.695122 0.000000 7.016595 4.571081 4.625179 0.000000 4.858922 4.292360 2.724819 2.287504 0.000000 3.335158 7.471233 4.185412 6.618639 5.013978 0.000000 3.966140 2.863238 2.291560 5.953385 4.476908 6.161508 0.000000 5.865430 3.678963 3.378760 1.291347 1.302626 5.899081 4.701781 0.000000 2.803651 4.241485 2.295063 6.712928 4.887320 5.479845 1.428710 5.430154 0.000000 3.891069 6.091753 3.211207 4.352225 2.879328 2.325997 5.473222 3.738195 5.262709 0.000000 5.037647 6.456857 4.163978 4.404500 3.632173 2.771221 6.276823 4.092967 6.214596 1.422198 0.000000 5.215380 1.402391 2.485801 3.683421 2.956826 6.275425 2.493140 2.573356 3.639079 4.776485 5.277607 0.000000 5.981503 2.268177 3.233309 2.339189 2.359282 6.467440 3.857329 1.440537 4.879284 4.581613 4.905430 1.410102 0.000000 3.915341 2.393248 1.419326 4.640250 3.202452 5.506495 1.345653 3.384390 2.231487 4.419549 5.170104 1.438061 2.655923 0.000000 7.340102 2.286737 4.570364 2.825486 3.686420 7.760990 4.739297 2.529182 5.950806 5.877315 5.990436 2.313665 1.443127 3.746465 0.000000 7.455888 1.410200 4.740760 4.155418 4.598161 8.261608 4.250537 3.633368 5.606985 6.631598 6.805510 2.270916 2.254948 3.597401 1.376711 0.000000 1.776522 4.560098 1.415886 6.028408 4.020900 4.241508 2.221259 4.776157 1.343548 3.997839 5.043471 3.588191 4.560106 2.203991 5.828953 5.790222 0.000000 1.916241 6.578000 2.917961 5.982461 3.844408 2.459204 4.903579 5.024008 4.141978 2.446190 3.773750 5.273823 5.590832 4.319647 7.024052 7.490698 2.828858 0.000000 2.879094 6.636480 3.250391 5.605999 3.831154 1.273269 5.410250 4.823961 4.847369 1.379134 2.419661 5.348868 5.475002 4.626332 6.833371 7.401927 3.526001 1.524552 0.000000 8.222453 3.342784 5.475673 2.656140 4.147889 8.364853 5.812740 2.870025 6.995480 6.350755 6.321526 3.358953 2.255252 4.774184 1.086164 2.219589 6.791366 7.725010 7.438529 0.000000 8.370903 2.114255 5.711681 5.098139 5.679979 9.241612 4.927506 4.686737 6.329622 7.678086 7.793069 3.264521 3.334153 4.484501 2.273842 1.085550 6.664359 8.517913 8.426759 2.811719 0.000000 2.403609 7.649201 3.982302 6.868470 4.748191 2.742762 5.851163 5.980357 4.954027 3.195846 4.453698 6.344003 6.634283 5.362591 8.073079 8.566190 3.712420 1.102038 2.151795 8.743600 9.596862 0.000000 2.486699 6.107232 2.633586 5.304611 3.074614 3.375449 4.633870 4.330385 4.085240 2.561693 3.981467 4.758284 4.971211 3.931554 6.413268 6.948636 2.840570 1.100731 2.214284 7.083715 7.995823 1.803857 0.000000 4.026943 5.420630 2.762669 3.520383 1.857091 3.253014 5.004647 2.816813 4.979736 1.033135 2.079552 4.057990 3.753265 3.844350 5.088714 5.904227 3.788260 2.639277 2.121708 5.560041 6.975957 3.498852 2.316576 0.000000 4.975172 6.879459 4.482778 5.332657 4.486004 2.300150 6.489407 4.946320 6.296561 2.001782 1.032360 5.773636 5.584869 5.517995 6.647380 7.327139 5.150766 3.938969 2.441879 7.044135 8.271069 4.549605 4.398433 2.860044 0.000000 5.834432 7.226124 5.026590 4.530946 4.037557 3.365776 7.188026 4.473105 7.141531 2.033035 1.029470 6.033039 5.477082 6.030644 6.496779 7.445667 5.936966 4.359238 3.056977 6.682267 8.435895 4.883528 4.494749 2.582162 1.706173 0.000000 0.4851111 0.2671055 0.1884238 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= 201 201 201 201 201 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8778 NPrTT= 45569 LenC2= 7687 LenP2D= 24844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.21D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1355.07087709279 -1355.10560594524 -0.034728852451 -1352.89086693877 2.214739006467 -1355.21325447201 -2.322387533238 -1355.44594230322 -0.232687831215 -1355.44984239566 -0.003900092433 -1355.48299453117 -0.033152135508 -1355.50465456364 -0.021660032472 -1355.50920569569 -0.004551132050 -1355.50953008469 -0.000324388998 -1355.50960689133 -0.000076806649 -1355.50961845809 -0.000011566755 -1355.50962949566 -0.000011037569 -1355.50963573747 -0.000006241816 -1355.50963730712 -0.000001569642 -1355.50975969474 -0.000122387628 -1355.50975986561 -0.000000170868 -1355.50975979301 0.000000072604 -1355.50976001416 -0.000000221147 -1355.50976006098 -0.000000046829 -1355.50976006514 -0.000000004155 -1355.50976006569 -0.000000000554 -1355.50976006567 0.000000000022 -1355.50976006570 -0.000000000031 -1355.50976007 24 1.352461645500e+03 -6.205117449109e+03 1.988532846449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 402653184 MDV= 147602876 LenX= 147602876 LenY= 147557491 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40057943e-02 4.65211396e+00 -1.03823112e-02 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 16 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.000454922 -0.023104608 -0.021897161 -0.020780850 0.006292327 -0.021886397 -0.001261598 0.031590483 0.031895714 0.035460496 0.006360944 0.026295077 -0.038895879 -0.021954207 -0.015287363 -0.019333796 -0.029443308 0.011882324 0.034349252 -0.004543998 -0.017305184 0.001359648 -0.007614020 0.006630851 0.005316982 -0.034797842 -0.036185415 0.020037247 -0.007141372 -0.000994781 -0.023330649 0.018581374 0.000415961 -0.012223778 -0.016790067 0.014129434 0.003941511 0.018567878 -0.010344055 0.050866375 0.009777716 -0.011498702 0.021028361 0.012022686 0.009248328 0.027228081 0.017297901 0.010589385 -0.108137371 -0.016419721 0.009928281 0.008697985 0.022472052 0.016601161 0.013490831 0.016527149 -0.009919418 0.002423184 -0.001881454 0.003123594 0.003272159 0.002986072 0.000061958 0.003333241 -0.001982531 0.003622295 0.003564310 0.005587985 -0.000934827 0.014013530 0.002320983 -0.003731603 -0.014868225 -0.006298433 -0.011758702 -0.010005969 0.001586010 0.017319247 0.108137371 0.021308300 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1355.57570896661 -1355.57575493791 -0.000045971299 -1355.57575469228 0.000000245628 -1355.57575512634 -0.000000434056 -1355.57575559870 -0.000000472356 -1355.57575574439 -0.000000145695 -1355.57575575224 -0.000000007854 -1355.57575575352 -0.000000001273 -1355.57575575369 -0.000000000168 -1355.57575575373 -0.000000000044 -1355.57575575369 0.000000000043 -1355.57575575 11 1.350651986935e+03 -6.332103302132e+03 2.053252176933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 402653184 MDV= 147602876 LenX= 147602876 LenY= 147557491 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.150016 -18.888945 -18.887439 -18.827672 -18.825393 -18.747509 -14.243084 -14.073027 -14.065169 -14.064743 -14.033878 -10.047263 -10.045861 -10.044284 -10.017257 -10.014655 -10.011284 -9.971443 -9.966574 -7.750404 -5.774041 -5.768266 -5.759455 -1.135895 -1.099976 -1.081153 -0.979194 -0.970501 -0.940561 -0.903697 -0.832189 -0.821137 -0.777515 -0.756668 -0.738144 -0.709320 -0.664800 -0.643321 -0.599958 -0.581643 -0.564207 -0.550885 -0.536871 -0.506400 -0.497628 -0.488485 -0.478176 -0.473799 -0.465902 -0.458515 -0.455130 -0.447889 -0.442427 -0.426026 -0.419735 -0.411939 -0.377934 -0.363386 -0.351455 -0.337806 -0.334485 -0.328850 -0.311161 -0.299073 -0.295166 -0.286026 -0.276717 -0.268987 -0.264682 -0.256919 -0.235118 -0.221702 -0.197606 -0.170592 -0.113032 -0.077090 -0.064447 -0.046066 -0.035099 -0.006518 0.003932 0.015907 0.046544 0.049951 0.056585 0.060382 0.086679 0.090556 0.097290 0.105101 0.111335 0.115577 0.133788 0.134733 0.151647 0.158267 0.168154 0.169490 0.183795 0.201770 0.216695 0.218838 0.232009 0.246006 0.247365 0.255184 0.263248 0.275963 0.281492 0.292053 0.296582 0.306351 0.307843 0.315230 0.323198 0.340384 0.346186 0.351324 0.356821 0.369642 0.374284 0.384223 0.398972 0.412121 0.413746 0.432972 0.445728 0.456873 0.469047 0.475798 0.485682 0.489454 0.496546 0.501186 0.515484 0.522237 0.530806 0.537309 0.562994 0.565897 0.572017 0.582093 0.599132 0.605196 0.615824 0.623940 0.636110 0.657649 0.668837 0.690934 0.704663 0.724589 0.733080 0.740294 0.773075 0.779274 0.807934 0.823164 0.845518 0.849933 0.852454 0.868638 0.875858 0.888185 0.899645 0.917762 0.947206 0.976284 0.980157 1.001842 1.011949 1.043301 1.055107 1.086976 1.092449 1.151436 1.165192 1.248451 1.292984 1.308876 1.336324 1.362817 1.377104 1.441061 1.544889 1.653190 1.659272 1.698910 1.761412 5.082601 5.094014 5.163905 7.438905 22.253288 22.377858 22.385245 22.404380 22.523115 22.563787 22.617732 22.658751 31.312667 31.397691 31.428371 31.451357 31.478809 41.420126 41.438674 41.464389 41.532232 41.537134 191.699125 121.095983 29.115338 29.114533 29.116779 29.116800 29.118059 22.047207 22.046855 22.046931 22.046086 22.050036 15.953424 15.954566 15.952710 15.958024 15.953600 15.956113 15.955670 15.953940 18.393638 17.453157 17.462138 17.474310 2.482431 2.302713 2.484432 2.801248 2.285377 2.365092 2.341174 2.016712 1.957307 1.892537 1.937544 2.113960 2.204494 1.864606 1.883837 1.843181 1.928189 1.751155 2.019468 2.207791 1.624380 1.645947 1.963978 1.785139 1.761752 1.767712 1.612853 1.448336 1.919498 1.683220 1.758492 1.318910 2.071354 2.318291 2.176228 1.891144 1.713087 2.033186 1.636750 1.732640 2.070059 2.379664 2.390433 1.751607 1.780912 2.587263 2.274443 1.970266 2.285173 1.954132 2.524003 2.180196 2.178479 2.178558 2.105684 2.510812 2.234623 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14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74112 1.22722 0.97938 1.00559 1.11013 0.83101 1.79056 1.80846 1.79442 0.21178 0.20886 0.21113 0.60346 0.83319 0.65289 0.34336 0.82559 0.45672 1.13244 0.85918 0.96568 0.89644 1.04845 1.14644 1.21135 0.22997 0.35582 0.33817 1.13249 0.85909 0.96609 0.90267 1.04198 1.17482 1.18097 0.21828 0.38140 0.34323 1.13278 0.85880 0.99374 0.93305 1.23814 1.06788 0.97348 0.41014 0.33253 0.24453 1.13269 0.85893 0.97935 0.95112 0.99936 0.97881 1.32776 0.27998 0.29977 0.45207 1.13254 0.85919 0.97370 0.85861 1.04172 1.22059 1.10981 0.29102 0.40435 0.38425 1.16018 0.82980 0.92445 0.83393 1.00447 0.84321 0.94250 0.21562 0.19795 0.13710 1.15962 0.83053 0.89206 0.63677 0.97807 0.96210 0.98026 0.19124 0.17878 0.13568 1.16015 0.82986 0.91948 0.83298 0.81270 0.92627 1.06480 -0.00636 0.26442 0.26609 1.15924 0.83108 0.83615 0.71560 1.05249 0.91074 1.10887 0.26835 0.14213 0.34128 1.15942 0.83103 0.85171 0.78408 1.19215 0.85574 0.98085 0.47726 0.19840 0.17724 1.17433 0.81386 0.76628 0.37971 0.79344 0.86994 0.89188 0.00193 0.10728 0.00416 1.17427 0.81404 0.76035 0.36384 0.86509 0.90000 0.84590 0.01937 0.12815 -0.05529 1.17438 0.81390 0.78840 0.27513 0.76901 0.89664 0.88449 0.00168 0.14169 0.07042 1.17433 0.81415 0.75514 0.51867 0.85512 0.83558 0.94835 0.08844 0.19134 0.12880 1.17448 0.81412 0.77891 0.47615 0.89634 0.80439 0.83321 0.12406 0.16284 0.06401 1.17455 0.81387 0.80267 0.45208 0.90997 0.81696 0.78220 -0.00777 0.21274 0.16502 1.17434 0.81411 0.72176 0.83815 0.96239 0.91378 0.77101 0.26370 0.17583 0.14178 1.17451 0.81426 0.78876 0.19538 0.81296 0.87278 0.80704 0.06167 0.06795 0.10446 0.50144 0.19670 0.50593 0.21048 0.50228 0.19692 0.50520 0.20324 0.47250 0.14139 0.48789 0.19030 0.49724 0.19784 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O O O N N N N N C C C C C C C C H H H H H H H 0.365144 -0.183937 -0.201018 -0.185067 -0.259852 -0.275755 -0.089218 0.054890 -0.070380 -0.365929 -0.507874 0.197185 0.184279 0.184254 -0.309928 -0.128506 -0.122291 -0.776861 0.300220 0.301855 0.283596 0.300797 0.291556 0.386106 0.321813 0.304923 0.00000 1.11000898e+00 5.18855323e-01 1.47477749e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8214 1.3188 3.7485 4.8735 -109.1666 -109.1379 -134.9519 13.7224 -4.9034 -4.2130 8.5855 8.6142 -17.1997 13.7224 -4.9034 -4.2130 308.8506 -51.6076 121.3816 53.9819 5.8084 85.6946 35.4719 -1.2530 40.5150 -15.5774 -4450.4282 -1163.0732 -2192.0021 -137.1579 -349.6380 -399.2912 -468.2514 -177.5067 -536.4311 -689.3128 -1012.8378 -543.9269 -79.3476 -83.2537 -163.4318 0 -1355.5757558 3.559E-9 4.199E-5 6.3831213,6.4044666,-12.787588,10.202278,-3.6455357,-3.1322813 C01 [X(C8H7N5O5S1)] 1.110009 0.5188553 1.4747775 @ 0.000016314 -0.000018759 -0.000009798 -0.000045412 -0.000041900 0.000019652 0.000080020 0.000071447 -0.000027713 0.000012878 -0.000003257 0.000025009 0.000022619 0.000024404 0.000019132 0.000067060 -0.000017376 0.000000743 0.000023695 0.000019161 -0.000018796 -0.000038562 -0.000056287 -0.000040249 -0.000007143 0.000032102 0.000028292 -0.000034411 -0.000064820 0.000099786 0.000018945 0.000093984 0.000008722 0.000055315 0.000040183 -0.000055331 -0.000007024 0.000031948 0.000052040 -0.000092555 -0.000073284 0.000087683 0.000012672 -0.000018683 -0.000002076 0.000014173 0.000017036 0.000026207 -0.000016785 -0.000064420 -0.000096918 0.000035746 0.000042876 0.000007798 -0.000123526 -0.000016609 -0.000067064 -0.000005442 -0.000009031 0.000014688 -0.000002049 0.000003170 0.000004926 -0.000029557 0.000008688 -0.000004276 0.000013453 0.000002396 -0.000018635 0.000029037 0.000022032 -0.000056402 0.000013917 -0.000011752 0.000013240 -0.000013379 -0.000013249 -0.000010660 278.18109999999984 AuxInfo=1/0/N:15,16,18,13,19,12,14,17,11,10,7,9,8,6,4,5,2,3,1/E:(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,14.1,15.1,16.1/rA:26SOOO1O1O1N2NN2NNC3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;s4s5;s7;;s10;s2;s8s12;s3s7s12;s13;s2s15;s1s3s9;s1;s6s10s18;s15;s16;s18;s18;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000131869 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H7N5O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.18109999999984 0 1 AuxInfo=1/0/N:15,16,18,13,19,12,14,17,11,10,7,9,8,6,4,5,2,3,1/E:(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,14.1,15.1,16.1/rA:26SOOO1O1O1N2NN2NNC3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;s4s5;s7;;s10;s2;s8s12;s3s7s12;s13;s2s15;s1s3s9;s1;s6s10s18;s15;s16;s18;s18;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8054.inp" -scrdir="/scratch/" chk=000131869-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 000131869 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 32 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000183 0.000060 0.031956 0.011354 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.927130e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1572.6233326180 212 496 212 73 73 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.18109999999984 AuxInfo=1/0/N:15,16,18,13,19,12,14,17,11,10,7,9,8,6,4,5,2,3,1/E:(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,14.1,15.1,16.1/rA:26SOOO1O1O1N2NN2NNC3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;s4s5;s7;;s10;s2;s8s12;s3s7s12;s13;s2s15;s1s3s9;s1;s6s10s18;s15;s16;s18;s18;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.286838 0.000000 2.771637 3.695122 0.000000 7.016596 4.571081 4.625179 0.000000 4.858923 4.292360 2.724819 2.287504 0.000000 3.335158 7.471232 4.185412 6.618639 5.013978 0.000000 3.966140 2.863237 2.291560 5.953385 4.476908 6.161509 0.000000 5.865431 3.678963 3.378759 1.291347 1.302625 5.899080 4.701780 0.000000 2.803652 4.241485 2.295064 6.712929 4.887320 5.479845 1.428710 5.430154 0.000000 3.891069 6.091752 3.211207 4.352225 2.879328 2.325997 5.473222 3.738194 5.262710 0.000000 5.037648 6.456857 4.163978 4.404499 3.632174 2.771222 6.276824 4.092967 6.214597 1.422198 0.000000 5.215381 1.402390 2.485801 3.683421 2.956826 6.275425 2.493141 2.573355 3.639079 4.776485 5.277607 0.000000 5.981504 2.268177 3.233309 2.339189 2.359282 6.467440 3.857330 1.440537 4.879285 4.581613 4.905430 1.410102 0.000000 3.915341 2.393248 1.419326 4.640251 3.202452 5.506494 1.345654 3.384390 2.231487 4.419549 5.170104 1.438061 2.655924 0.000000 7.340103 2.286737 4.570364 2.825486 3.686419 7.760990 4.739297 2.529181 5.950806 5.877315 5.990436 2.313664 1.443127 3.746465 0.000000 7.455889 1.410201 4.740761 4.155418 4.598161 8.261608 4.250537 3.633368 5.606985 6.631598 6.805510 2.270916 2.254948 3.597402 1.376711 0.000000 1.776523 4.560098 1.415886 6.028408 4.020899 4.241508 2.221260 4.776156 1.343549 3.997838 5.043472 3.588190 4.560106 2.203991 5.828953 5.790222 0.000000 1.916242 6.577999 2.917961 5.982461 3.844408 2.459204 4.903579 5.024008 4.141979 2.446190 3.773750 5.273823 5.590831 4.319646 7.024051 7.490698 2.828858 0.000000 2.879094 6.636480 3.250391 5.605999 3.831155 1.273268 5.410251 4.823962 4.847370 1.379135 2.419661 5.348868 5.475002 4.626332 6.833371 7.401928 3.526001 1.524552 0.000000 8.222453 3.342784 5.475673 2.656140 4.147888 8.364853 5.812740 2.870025 6.995480 6.350754 6.321526 3.358953 2.255252 4.774185 1.086164 2.219590 6.791365 7.725010 7.438529 0.000000 8.370903 2.114254 5.711681 5.098138 5.679978 9.241611 4.927506 4.686736 6.329622 7.678085 7.793069 3.264520 3.334152 4.484501 2.273841 1.085549 6.664359 8.517912 8.426759 2.811718 0.000000 2.403610 7.649201 3.982302 6.868471 4.748192 2.742762 5.851164 5.980357 4.954028 3.195847 4.453699 6.344004 6.634284 5.362592 8.073079 8.566190 3.712420 1.102038 2.151796 8.743601 9.596862 0.000000 2.486699 6.107232 2.633586 5.304612 3.074615 3.375448 4.633871 4.330385 4.085241 2.561693 3.981467 4.758284 4.971212 3.931554 6.413268 6.948637 2.840570 1.100730 2.214284 7.083715 7.995822 1.803857 0.000000 4.026944 5.420629 2.762669 3.520382 1.857091 3.253014 5.004647 2.816813 4.979736 1.033135 2.079553 4.057990 3.753264 3.844350 5.088713 5.904227 3.788260 2.639276 2.121708 5.560040 6.975957 3.498853 2.316576 0.000000 4.975172 6.879459 4.482778 5.332657 4.486004 2.300149 6.489407 4.946320 6.296561 2.001781 1.032361 5.773636 5.584869 5.517995 6.647380 7.327140 5.150766 3.938969 2.441879 7.044135 8.271069 4.549605 4.398432 2.860044 0.000000 5.834433 7.226124 5.026590 4.530946 4.037557 3.365776 7.188026 4.473105 7.141531 2.033035 1.029470 6.033039 5.477082 6.030644 6.496779 7.445667 5.936966 4.359238 3.056977 6.682267 8.435894 4.883529 4.494749 2.582162 1.706173 0.000000 C8H7N5O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.18109999999984 AuxInfo=1/0/N:15,16,18,13,19,12,14,17,11,10,7,9,8,6,4,5,2,3,1/E:(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,14.1,15.1,16.1/rA:26SOOO1O1O1N2NN2NNC3C3C3C3C3C3CC3HHHHHHH/rB:;;;;;;s4s5;s7;;s10;s2;s8s12;s3s7s12;s13;s2s15;s1s3s9;s1;s6s10s18;s15;s16;s18;s18;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4851110 0.2671055 0.1884238 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= 8778 NPrTT= 45569 LenC2= 7687 LenP2D= 24844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.21D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1355.14941458936 -1355.08163213796 0.067782451399 -1352.64266142153 2.438970716431 -1355.08408801309 -2.441426591555 -1354.62955066167 0.454537351417 -1355.50378829390 -0.874237632230 -1355.32366249994 0.180125793960 -1354.76976320525 0.553899294693 -1354.76979899747 -0.000035792220 -1353.65020653036 1.119592467103 -1355.23381168089 -1.583605150528 -1351.12424728050 4.109564400395 -1355.31400142355 -4.189754143051 -1355.48735340590 -0.173351982354 -1355.50117140042 -0.013817994514 -1355.55969474820 -0.058523347782 -1355.57292060886 -0.013225860659 -1355.57522129743 -0.002300688571 -1355.57557867805 -0.000357380619 -1355.57566737036 -0.000088692309 -1355.57567409495 -0.000006724595 -1355.57567955876 -0.000005463812 -1355.57568006871 -0.000000509950 -1355.57568014814 -0.000000079423 -1355.57568016669 -0.000000018556 -1355.57568016907 -0.000000002381 -1355.57568016931 -0.000000000237 -1355.57568016936 -0.000000000048 -1355.57568017 28 1.350652425176e+03 -6.332104194016e+03 2.053252756053e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882345. IVT= 156322 IEndB= 156322 NGot= 939524096 MDV= 684473444 LenX= 684473444 LenY= 684428059 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= 22578 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259734050. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.25D-14 1.23D-09 XBig12= 1.75D+03 2.62D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.25D-14 1.23D-09 XBig12= 5.66D+02 6.18D+00. 78 vectors produced by pass 2 Test12= 1.25D-14 1.23D-09 XBig12= 2.03D+00 1.33D-01. 78 vectors produced by pass 3 Test12= 1.25D-14 1.23D-09 XBig12= 2.28D-03 5.56D-03. 77 vectors produced by pass 4 Test12= 1.25D-14 1.23D-09 XBig12= 9.69D-07 1.09D-04. 24 vectors produced by pass 5 Test12= 1.25D-14 1.23D-09 XBig12= 9.08D-11 7.06D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.23D-09 XBig12= 1.39D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 416 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.883 -22.806 202.774 -5.216 -3.563 93.455 643.044 -146.637 534.682 -1.312 -38.644 178.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1817.600S 2017-07-15T23:44:32.000+02:00 -88.15001 -18.88894 -18.88743 -18.82766 -18.82540 -18.74750 -14.24307 -14.07303 -14.06516 -14.06473 -14.03386 -10.04725 -10.04586 -10.04428 -10.01725 -10.01465 -10.01128 -9.97143 -9.96657 -7.75040 -5.77403 -5.76826 -5.75945 -1.13589 -1.09997 -1.08115 -0.97919 -0.97050 -0.94056 -0.90369 -0.83219 -0.82113 -0.77751 -0.75666 -0.73814 -0.70932 -0.66480 -0.64332 -0.59996 -0.58164 -0.56420 -0.55088 -0.53687 -0.50640 -0.49762 -0.48848 -0.47817 -0.47379 -0.46590 -0.45851 -0.45512 -0.44788 -0.44242 -0.42602 -0.41973 -0.41194 -0.37793 -0.36338 -0.35145 -0.33780 -0.33448 -0.32884 -0.31116 -0.29907 -0.29516 -0.28602 -0.27671 -0.26898 -0.26468 -0.25691 -0.23512 -0.22170 -0.19760 -0.17059 -0.11303 -0.07709 -0.06444 -0.04606 -0.03509 -0.00651 0.00394 0.01591 0.04655 0.04998 0.05660 0.06039 0.08668 0.09057 0.09729 0.10511 0.11136 0.11559 0.13380 0.13474 0.15165 0.15827 0.16817 0.16951 0.18381 0.20176 0.21674 0.21886 0.23202 0.24604 0.24740 0.25523 0.26327 0.27598 0.28154 0.29211 0.29660 0.30637 0.30786 0.31525 0.32322 0.34041 0.34620 0.35136 0.35684 0.36971 0.37431 0.38426 0.39900 0.41216 0.41375 0.43297 0.44573 0.45691 0.46907 0.47584 0.48569 0.48946 0.49655 0.50123 0.51550 0.52224 0.53085 0.53735 0.56300 0.56590 0.57202 0.58210 0.59912 0.60521 0.61585 0.62395 0.63612 0.65767 0.66884 0.69098 0.70468 0.72460 0.73309 0.74029 0.77307 0.77926 0.80791 0.82317 0.84551 0.84995 0.85244 0.86861 0.87586 0.88816 0.89962 0.91778 0.94720 0.97625 0.98015 1.00184 1.01191 1.04328 1.05512 1.08698 1.09246 1.15144 1.16521 1.24847 1.29298 1.30887 1.33633 1.36283 1.37712 1.44107 1.54490 1.65320 1.65925 1.69891 1.76144 5.08261 5.09403 5.16388 7.43891 22.25329 22.37787 22.38525 22.40438 22.52312 22.56379 22.61773 22.65876 31.31267 31.39771 31.42838 31.45137 31.47882 41.42013 41.43868 41.46439 41.53223 41.53714 191.69913 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O O O N N N N N C C C C C C C C H H H H H H H 0.365120 -0.183918 -0.201107 -0.185081 -0.259941 -0.275824 -0.089187 0.054937 -0.070430 -0.366010 -0.507859 0.197032 0.184433 0.184287 -0.309992 -0.128487 -0.122115 -0.777004 0.300544 0.301882 0.283598 0.300781 0.291570 0.386079 0.321780 0.304910 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O O O N N N N N C C C C C C C C 0.365120 -0.183918 -0.201107 -0.185081 -0.259941 -0.275824 -0.089187 0.054937 -0.070430 0.020069 0.118830 0.197032 0.184433 0.184287 -0.008109 0.155111 -0.122115 -0.184653 0.300544 0.00000 -1.48053011e+00 1.12044804e+00 -4.78453284e-01 2.79882540e+02 -2.28060459e+01 2.02773643e+02 -5.21593754e+00 -3.56326353e+00 9.34546100e+01 -7.8715 -5.2168 -1.6197 -0.0014 0.0005 0.0015 19.2339 25.5157 41.6867 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2130 25.4357 41.6817 62.1458 74.2941 99.5457 130.9748 138.1168 158.0379 180.9541 197.6308 207.6496 230.9819 250.9064 286.7561 309.8741 330.7913 337.7629 384.3019 399.3456 437.8419 514.0832 537.4817 568.9990 583.9419 615.7928 632.4821 658.9554 672.3403 718.3463 722.0788 732.2993 756.0562 765.4860 777.8318 859.3681 866.6435 886.7197 887.9256 891.2437 935.4432 945.5389 967.3760 1012.9677 1023.7923 1091.5406 1112.1405 1129.8799 1168.5936 1187.5444 1235.4176 1248.2104 1261.3011 1278.4632 1307.3904 1329.9009 1342.5929 1382.0693 1397.8360 1420.1017 1513.9004 1514.6765 1592.6027 1604.5923 1669.4222 3049.6468 3130.5524 3252.9483 3283.3804 3329.1716 3383.9594 3510.5553 7.8646 9.6987 11.3105 7.0157 8.1609 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