Gaussian 09 GINC-KIMIK2161 CBGUSER 000152093 EM64L-G09RevD.01 2-Sep-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 116.077 0 1 AuxInfo=1/0/N:8,6,9,5,4,7,3,2,1/CRV:6.3,9.1/rA:23O1NNCCCC3CCHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s5;s7;s4;s4;s3;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-526.inp" -scrdir="/scratch/" chk=000152093.chk nprocshared=12 mem=21GB #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 000152093 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 7 3 4 7 5 12 6 10 11 8 13 14 15 16 17 9 18 19 20 21 22 23 1.2334 1.4015 1.4561 1.3915 1.4577 1.0193 1.5166 1.0956 1.0956 1.5165 1.0965 1.0947 1.0951 1.0951 1.0943 1.5123 1.0954 1.0953 1.0948 1.0947 1.0921 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 5 2 2 2 6 6 10 3 3 3 8 8 13 4 4 4 15 15 16 1 1 2 5 5 5 18 18 19 7 7 7 21 21 22 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 7 7 5 12 12 6 10 11 10 11 11 8 13 14 13 14 14 15 16 17 16 17 17 2 9 9 18 19 20 19 20 20 21 22 23 22 23 23 117.3813 121.3087 121.3101 111.7074 108.1716 110.2246 110.143 109.1469 109.8806 109.4436 110.5499 107.6269 110.1453 110.5551 111.2779 108.7538 108.7026 107.3186 111.2971 111.239 110.2971 107.6991 108.0723 108.1056 123.9178 119.5832 116.499 111.2049 111.3209 110.2101 108.2479 107.8835 107.8405 108.9987 110.1148 111.4252 108.2889 107.5664 110.3502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 7 3 3 3 7 7 7 3 3 4 4 2 2 2 12 12 12 2 2 2 10 10 10 11 11 11 3 3 3 13 13 13 14 14 14 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 3 3 3 3 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 5 12 5 12 6 10 11 6 10 11 1 9 1 9 8 13 14 8 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 90.7958 -30.6901 -89.2027 149.3114 90.0011 -149.8215 -32.0196 -90.0004 30.177 147.9788 179.995 0.0271 -0.0034 -179.9713 -179.6882 -59.4698 59.6879 -59.3974 60.821 179.9787 -60.7888 59.3163 179.2657 179.213 -60.6819 59.2676 60.8347 -179.0601 -59.1107 -60.3156 60.4798 -179.9075 178.3849 -60.8196 58.7931 61.8438 -177.3608 -57.7481 15.4396 -103.216 133.9945 -164.5909 76.7534 -46.0361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 138 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3307 LenP2D= 11707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.30D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00224 0.00493 0.00548 0.00685 0.00875 0.01206 0.01814 0.02661 0.03758 0.04385 0.04632 0.05500 0.05555 0.05607 0.05659 0.05723 0.05767 0.07024 0.07266 0.09005 0.09635 0.12499 0.12665 0.12790 0.15863 0.15947 0.16000 0.16004 0.16010 0.16052 0.16122 0.16301 0.16741 0.22094 0.22294 0.24255 0.24647 0.25134 0.26710 0.29155 0.30776 0.31337 0.32670 0.34029 0.34141 0.34195 0.34204 0.34223 0.34233 0.34270 0.34293 0.34321 0.34377 0.34478 0.34562 0.34683 0.37226 0.37683 0.44466 0.46481 0.48498 0.84973 RFO step: Lambda=-3.73766932D-08. 1 2 3 0.00194560 0.00000228 0.00000000 0.00000181 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.39961 2.69280 2.80610 2.65132 2.81408 1.95060 2.91570 2.08354 2.09277 2.90624 2.10708 2.08837 2.09244 2.08618 2.08839 2.87918 2.08572 2.09207 2.08667 2.07982 2.08689 2.08320 2.09816 2.08324 2.10170 2.01120 1.93163 1.95826 1.96870 1.84800 1.90338 1.92543 1.92664 1.88858 1.90904 1.96987 1.87529 1.91355 1.92509 1.87033 1.95653 1.93013 1.92034 1.89323 1.87284 1.88860 2.10518 2.13985 2.03814 1.92869 1.94435 1.92759 1.88753 1.89651 1.87754 1.88059 1.94003 1.94402 1.91081 1.92605 1.86268 1.20805 -1.03696 -1.94752 2.09066 1.21391 -2.96187 -0.93328 -1.91356 0.19384 2.22244 3.13510 0.00051 -0.02050 3.12810 3.12124 -1.02665 1.03140 -0.93020 1.20509 -3.02004 -1.06229 1.05287 3.13830 -3.12487 -1.00971 1.07572 1.07189 -3.09614 -1.01071 -1.00683 1.09191 -3.10584 3.10771 -1.07673 1.00870 1.05211 -3.13233 -1.04690 0.07392 -2.01972 2.18871 -3.07484 1.11471 -0.96004 -0.00004 -0.00008 0.00001 0.00002 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 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 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00006 -0.00003 0.00001 0.00006 -0.00008 0.00002 0.00006 0.00002 -0.00002 0.00007 0.00006 -0.00002 0.00002 0.00000 0.00001 0.00012 0.00001 0.00000 0.00002 0.00003 -0.00004 0.00003 -0.00004 0.00008 -0.00006 -0.00018 0.00008 -0.00006 0.00007 -0.00001 0.00002 -0.00008 0.00002 -0.00003 0.00015 0.00004 -0.00007 -0.00004 -0.00003 -0.00006 0.00007 0.00002 -0.00003 0.00000 -0.00008 0.00002 0.00001 0.00003 -0.00004 0.00001 0.00007 -0.00005 -0.00003 -0.00001 0.00000 -0.00004 0.00003 -0.00004 0.00018 -0.00023 0.00010 0.00040 0.00055 -0.00173 -0.00157 -0.00103 -0.00110 -0.00113 0.00111 0.00104 0.00102 0.00109 0.00115 -0.00104 -0.00097 -0.00160 -0.00152 -0.00161 -0.00170 -0.00162 -0.00171 -0.00006 0.00000 0.00001 -0.00004 0.00002 0.00003 0.00003 0.00009 0.00010 -0.00021 -0.00020 -0.00018 -0.00034 -0.00032 -0.00031 -0.00023 -0.00021 -0.00020 -0.00264 -0.00285 -0.00297 -0.00271 -0.00292 -0.00304 0.00000 -0.00004 0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00006 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00006 -0.00007 0.00001 0.00007 0.00003 0.00014 0.00001 0.00010 -0.00013 -0.00004 0.00001 0.00005 0.00000 0.00002 0.00001 -0.00006 0.00003 0.00000 -0.00003 -0.00002 0.00002 0.00003 0.00004 -0.00002 0.00000 0.00009 -0.00009 -0.00002 -0.00002 -0.00001 0.00000 0.00005 0.00001 0.00001 0.00013 -0.00014 0.00012 -0.00004 -0.00007 -0.00004 -0.00034 -0.00066 -0.00095 0.00114 0.00116 0.00122 0.00176 0.00178 0.00184 0.00063 0.00061 0.00002 0.00000 -0.00046 -0.00052 -0.00050 -0.00021 -0.00027 -0.00026 0.00016 0.00015 0.00012 0.00005 0.00004 0.00001 0.00000 -0.00001 -0.00004 -0.00017 -0.00020 -0.00021 -0.00016 -0.00019 -0.00020 -0.00014 -0.00017 -0.00018 -0.00131 -0.00153 -0.00144 -0.00129 -0.00151 -0.00142 -0.00006 -0.00008 0.00004 0.00002 -0.00009 0.00002 0.00005 0.00000 -0.00003 0.00001 0.00006 -0.00001 0.00002 0.00000 0.00001 0.00007 0.00000 0.00000 0.00002 0.00000 -0.00007 0.00006 0.00001 0.00001 -0.00006 -0.00010 0.00011 0.00009 0.00008 0.00010 -0.00011 -0.00013 0.00004 0.00003 0.00015 0.00006 -0.00006 -0.00010 0.00001 -0.00006 0.00003 -0.00001 -0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00012 -0.00013 -0.00001 0.00005 -0.00006 -0.00003 0.00004 0.00001 -0.00003 0.00016 -0.00019 0.00030 -0.00026 0.00003 0.00035 0.00021 -0.00239 -0.00252 0.00011 0.00006 0.00009 0.00287 0.00283 0.00285 0.00172 0.00177 -0.00102 -0.00098 -0.00206 -0.00204 -0.00212 -0.00191 -0.00189 -0.00197 0.00009 0.00015 0.00013 0.00001 0.00006 0.00004 0.00003 0.00008 0.00006 -0.00039 -0.00040 -0.00040 -0.00050 -0.00051 -0.00051 -0.00037 -0.00038 -0.00038 -0.00395 -0.00439 -0.00441 -0.00399 -0.00444 -0.00446 2.39955 2.69272 2.80615 2.65135 2.81399 1.95062 2.91575 2.08354 2.09274 2.90625 2.10714 2.08836 2.09245 2.08618 2.08840 2.87925 2.08572 2.09207 2.08669 2.07982 2.08683 2.08326 2.09817 2.08325 2.10164 2.01110 1.93174 1.95835 1.96878 1.84810 1.90327 1.92530 1.92667 1.88860 1.90919 1.96994 1.87523 1.91345 1.92510 1.87027 1.95656 1.93012 1.92033 1.89326 1.87280 1.88859 2.10519 2.13997 2.03801 1.92868 1.94439 1.92753 1.88750 1.89655 1.87755 1.88056 1.94018 1.94383 1.91111 1.92579 1.86271 1.20840 -1.03674 -1.94990 2.08814 1.21402 -2.96181 -0.93319 -1.91069 0.19667 2.22529 3.13682 0.00228 -0.02152 3.12713 3.11918 -1.02869 1.02929 -0.93211 1.20320 -3.02201 -1.06220 1.05302 3.13843 -3.12487 -1.00965 1.07576 1.07192 -3.09605 -1.01064 -1.00721 1.09152 -3.10623 3.10721 -1.07725 1.00819 1.05174 -3.13272 -1.04728 0.06997 -2.02411 2.18431 -3.07883 1.11027 -0.96450 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000013 0.005940 0.001945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.467383e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 7 3 4 7 5 12 6 10 11 8 13 14 15 16 17 9 18 19 20 21 22 23 1.2698 1.425 1.4849 1.403 1.4891 1.0322 1.5429 1.1026 1.1074 1.5379 1.115 1.1051 1.1073 1.104 1.1051 1.5236 1.1037 1.1071 1.1042 1.1006 1.1043 1.1024 -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 A35 A36 A37 A38 A39 3 3 4 2 2 5 2 2 2 6 6 10 3 3 3 8 8 13 4 4 4 15 15 16 1 1 2 5 5 5 18 18 19 7 7 7 21 21 22 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 7 7 5 12 12 6 10 11 10 11 11 8 13 14 13 14 14 15 16 17 16 17 17 2 9 9 18 19 20 19 20 20 21 22 23 22 23 23 120.2156 119.361 120.4185 115.2332 110.6741 112.1999 112.7984 105.8826 109.0559 110.319 110.3882 108.2075 109.3801 112.8655 107.4462 109.6381 110.2996 107.1618 112.1006 110.5883 110.0276 108.474 107.3058 108.2089 120.6178 122.6041 116.7769 110.5056 111.403 110.4425 108.1476 108.6618 107.5753 107.75 111.1553 111.3842 109.4813 110.3547 106.7234 -DE/DX = 0.0|-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 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 4 4 7 7 3 3 3 7 7 7 3 3 4 4 2 2 2 12 12 12 2 2 2 10 10 10 11 11 11 3 3 3 13 13 13 14 14 14 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 3 3 3 3 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 5 12 5 12 6 10 11 6 10 11 1 9 1 9 8 13 14 8 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 69.2161 -59.4133 -111.5845 119.786 69.552 -169.7028 -53.4728 -109.6388 11.1064 127.3364 179.6277 0.0293 -1.1746 179.227 178.834 -58.8228 59.0951 -53.2966 69.0467 -173.0355 -60.8647 60.3251 179.8113 -179.0419 -57.8522 61.6341 61.4147 -177.3955 -57.9093 -57.6868 62.5621 -177.9513 178.0587 -61.6923 57.7943 60.2815 -179.4695 -59.9829 4.2351 -115.7216 125.4041 -176.1752 63.8681 -DE/DX = 0.0|-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 0 116.077 AuxInfo=1/0/N:8,6,9,5,4,7,3,2,1/CRV:6.3,9.1/rA:23O1NNCCCC3CCHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s5;s7;s4;s4;s3;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317978 0.000000 3.580221 1.401541 0.000000 2.845024 1.456109 2.441666 0.000000 4.302972 2.366574 1.457745 3.220074 0.000000 3.482956 2.437485 3.233600 1.516614 4.358470 0.000000 1.233392 1.391531 2.434667 2.482447 3.209191 3.277040 0.000000 5.704056 3.697649 2.438777 4.522133 1.516530 5.447962 4.536851 0.000000 2.376994 2.470101 2.798960 3.836180 3.359566 4.568233 1.512320 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13245 0.85926 0.96891 0.84276 1.05050 1.30128 1.05509 0.23665 0.44250 0.36933 1.15917 0.83110 0.82580 0.65740 0.93331 0.98873 1.15964 0.08102 0.10683 0.36136 1.15940 0.83084 0.84591 0.78662 0.83090 1.11214 1.08563 0.03694 0.24226 0.30782 1.17425 0.81428 0.73578 0.59662 0.93042 0.81800 0.91661 0.17926 0.09117 0.14145 1.17428 0.81426 0.73700 0.58849 0.84225 0.95344 0.86087 0.03103 0.24102 0.10323 1.17421 0.81435 0.72853 0.66182 0.91538 0.92093 0.89289 0.18852 0.20330 0.15464 1.17452 0.81421 0.79494 0.20032 0.85642 0.87356 0.77154 0.06920 0.07929 0.14610 1.17420 0.81434 0.72618 0.67136 0.88009 0.92782 0.92370 0.13841 0.21649 0.21356 1.17416 0.81427 0.72878 0.69441 0.93563 0.89186 0.92764 0.20297 0.18958 0.20813 0.51220 0.22442 0.51981 0.26800 0.51152 0.22237 0.52207 0.27871 0.52065 0.24887 0.51583 0.28681 0.51138 0.23040 0.51368 0.26725 0.51166 0.25030 0.51497 0.28127 0.51269 0.26599 0.50928 0.24111 0.51294 0.26479 0.50791 0.23962 3.8440 2.5770 -0.1863 4.6316 -62.1471 -52.7303 -57.0264 -4.2224 3.4059 1.0239 -4.8459 4.5710 0.2749 -4.2224 3.4059 1.0239 13.2038 -5.7166 3.2308 -0.3143 11.5686 -2.2506 -4.3841 -1.3406 -1.4129 -6.8464 -1179.5489 -674.2725 -165.7674 -15.9624 16.0369 17.7107 3.4309 -7.6242 -1.2388 -310.3603 -216.8019 -139.7686 6.0947 -1.1122 4.9303 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:8,6,9,5,4,7,3,2,1/CRV:6.3,9.1/rA:23O1NNCCCC3CCHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s5;s7;s4;s4;s3;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322853 0.000000 3.606199 1.424969 0.000000 2.807972 1.484926 2.522953 0.000000 4.553944 2.461160 1.489145 3.180279 0.000000 3.799229 2.522138 3.186719 1.542920 4.045347 0.000000 1.269818 1.403019 2.441211 2.506621 3.474421 3.527818 0.000000 5.895770 3.781765 2.470355 4.567092 1.537916 5.145949 4.713006 0.000000 2.453309 2.493168 2.790609 3.878914 3.751516 4.783796 1.523596 4.626274 0.000000 2.283634 2.077680 3.388126 1.102561 4.042412 2.185792 2.511081 5.505969 4.024257 0.000000 3.628157 2.122556 2.765816 1.107444 2.868620 2.190338 3.260872 4.267993 4.517005 1.790284 0.000000 4.212752 2.033370 1.032215 2.784400 2.108219 2.911963 3.120612 2.659023 3.487482 3.769592 3.092074 0.000000 4.886417 2.783197 2.179726 2.947468 1.115020 3.758712 3.988510 2.181989 4.588847 3.839202 2.293823 2.571756 0.000000 4.354409 2.696656 2.103717 3.534845 1.105118 4.692689 3.350647 2.183057 3.490738 4.162961 3.210466 2.985193 1.786546 0.000000 4.563957 2.825714 2.963949 2.211829 3.739197 1.107269 4.019467 4.567949 5.047404 3.119208 2.571287 2.388152 3.454802 4.592664 0.000000 3.579749 2.797108 3.570794 2.190267 4.705761 1.103957 3.443495 5.757481 4.627866 2.520806 3.107597 3.251069 4.623081 5.300419 1.794282 0.000000 4.495805 3.468231 4.178474 2.183994 4.834684 1.105129 4.430571 5.951267 5.782008 2.537052 2.516672 3.918830 4.336706 5.458037 1.781958 1.789552 0.000000 5.959735 4.053157 2.709168 5.109136 2.184623 5.711198 4.715201 1.103715 4.274428 5.979874 4.991855 2.951870 3.102945 2.531251 5.176084 6.156563 6.624524 0.000000 6.358537 4.109737 2.763295 4.722990 2.198509 4.966669 5.186102 1.107077 5.205660 5.761879 4.464741 2.518208 2.550593 3.111326 4.189996 5.574621 5.732779 1.790242 0.000000 6.675799 4.624447 3.434305 5.278316 2.184199 5.947623 5.547381 1.104217 5.474123 6.177251 4.784892 3.695392 2.509472 2.528641 5.384578 6.661729 6.647117 1.793719 1.784145 0.000000 2.544639 3.390254 3.873965 4.638241 4.815425 5.534236 2.134262 5.695277 1.100592 4.560960 5.345238 4.537452 5.621696 4.452795 5.922058 5.238661 6.482448 5.283364 6.296015 6.508726 0.000000 3.155062 2.831498 2.807809 4.239689 3.342254 5.316155 2.180680 4.111564 1.104337 4.470574 4.633096 3.667152 4.266845 2.840817 5.483233 5.357442 6.291017 3.692760 4.875615 4.817439 1.800430 0.000000 3.206418 2.772969 2.688584 4.191721 3.836813 4.793377 2.182065 4.431724 1.102381 4.532501 4.881229 3.111327 4.750112 3.835474 4.866535 4.547458 5.866338 3.960937 4.841710 5.392704 1.808473 1.770713 0.000000 1.8398087 1.1487359 0.7860003 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3300 LenP2D= 11640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.68D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 117 117 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -420.890637876994 -420.832035996281 0.058601880713 -421.076680596030 -0.244644599749 -421.094514413794 -0.017833817764 -421.171236008463 -0.076721594669 -421.176888768387 -0.005652759924 -421.177457027718 -0.000568259331 -421.177493035346 -0.000036007628 -421.177494124957 -0.000001089611 -421.177534726795 -0.000040601838 -421.177534828623 -0.000000101828 -421.177534795414 0.000000033209 -421.177534841643 -0.000000046229 -421.177534844486 -0.000000002843 -421.177534844508 -0.000000000022 -421.177534844519 -0.000000000011 -421.177534845 16 4.197156296185e+02 -1.960032489705e+03 6.300772201801e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25704530. IVT= 62492 IEndB= 62492 NGot= 2818572288 MDV= 2793859066 LenX= 2793859066 LenY= 2793844701 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.51233556e+00 1.01388636e+00 -7.33156491e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.048186372 0.008238319 0.023939856 -0.015278522 -0.006446610 0.008596305 0.005959479 -0.012416184 -0.011046726 -0.010211116 -0.000209570 0.006135649 0.015307084 0.001473328 0.007442459 -0.005815691 0.007861916 -0.004953198 0.036280038 -0.007704502 -0.023538092 0.006234462 -0.001411049 -0.001781261 0.000551825 -0.001892139 -0.007845399 -0.003494155 -0.002636928 0.004036652 0.006563549 0.002352158 0.003687821 0.002312227 0.006313656 -0.010557355 -0.000975429 0.005501196 0.012631424 -0.005178830 -0.005088381 -0.000393036 0.004129746 0.003032290 -0.006089999 -0.003513628 -0.003823316 -0.000309751 -0.003498603 0.006939925 0.001119674 -0.000067650 -0.003186275 -0.004594546 0.002418933 0.006624650 -0.003187544 0.004850579 -0.000236509 0.004212998 -0.004884269 -0.001827232 0.002969688 0.008236176 -0.003810670 0.002198044 0.008260167 0.002351926 -0.002673664 0.048186372 0.010217378 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -421.189962652869 -421.189994912380 -0.000032259510 -421.189994673800 0.000000238580 -421.189994989645 -0.000000315845 -421.189995023335 -0.000000033690 -421.189995026975 -0.000000003641 -421.189995027103 -0.000000000128 -421.189995027114 -0.000000000011 -421.189995027 8 4.190840958147e+02 -1.941989904570e+03 6.215431810428e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25703271. IVT= 62492 IEndB= 62492 NGot= 2818572288 MDV= 2793859066 LenX= 2793859066 LenY= 2793844701 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= 7021 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 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 -18.719656 -14.043550 -14.026219 -9.988338 -9.934488 -9.927433 -9.898838 -9.893346 -9.885158 -0.941921 -0.896156 -0.764878 -0.695694 -0.670472 -0.642940 -0.574830 -0.561888 -0.505773 -0.459746 -0.436865 -0.418370 -0.405444 -0.391808 -0.379465 -0.362876 -0.352085 -0.343025 -0.336471 -0.331317 -0.323666 -0.320681 -0.305866 -0.295764 -0.209044 -0.201189 -0.183646 -0.011566 0.047096 0.080308 0.087523 0.092085 0.098478 0.119068 0.121440 0.135001 0.141286 0.152387 0.160995 0.166629 0.170894 0.176414 0.178568 0.188154 0.188743 0.195728 0.209385 0.216162 0.228137 0.246354 0.256447 0.268370 0.269155 0.279885 0.288714 0.300149 0.315677 0.322412 0.344256 0.367135 0.382549 0.390178 0.401463 0.433111 0.446875 0.476146 0.500085 0.532170 0.568154 0.609292 0.643080 0.667561 0.708546 0.745313 0.794330 0.806306 0.851730 0.867863 0.881527 0.898952 0.934885 0.951490 0.981404 0.990535 1.015436 1.053878 1.066856 1.069673 1.082067 1.089764 1.101903 1.108172 1.149032 1.164386 1.223863 1.289795 1.293809 1.404366 1.492047 1.662127 22.406385 22.502707 22.529047 22.615917 22.630641 22.633041 31.449681 31.492833 41.559673 29.117939 22.047688 22.049641 15.959069 15.959534 15.958642 15.957151 15.957425 15.955342 2.244151 2.265005 1.851967 1.448011 1.601718 1.461027 1.407527 1.459431 1.632914 1.288215 1.240111 1.263566 1.202022 1.074603 1.133483 1.174704 1.209745 1.391480 1.162560 1.197428 1.806155 1.126934 1.226338 1.543517 1.896641 2.062339 2.208024 2.127099 1.375213 1.186796 1.129517 1.818852 1.362429 1.278970 1.145124 1.210638 1.269314 1.157451 0.936234 1.063202 1.195296 1.077939 0.948426 1.394015 1.259100 1.244412 1.463898 1.413799 1.486151 1.144470 1.166414 1.429615 1.375346 1.448027 1.787638 1.487763 1.413475 1.728613 1.961382 1.973139 1.975322 1.881904 2.487326 2.808820 1.982519 2.118280 2.953287 2.725025 2.141933 1.985473 2.427375 2.249459 2.358182 2.390290 2.617746 2.582776 2.781782 2.967929 3.028665 3.078204 2.761281 2.784554 2.776384 2.823950 2.841445 2.547795 2.663157 2.567403 2.563993 2.702570 2.581525 2.677135 2.644423 2.733254 2.638723 2.941029 2.664621 3.639669 3.688461 5.121234 57.406738 57.409832 57.407879 57.381458 57.384642 57.381353 80.093514 80.050343 105.846248 4.190840958147D+02 PT1135.800S Sat Sep 2 12:42:30 2017 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 O N N C C C C C C H H H H H H H H H H H H H H -0.258719 -0.104364 -0.238458 -0.397851 -0.345879 -0.654561 0.219899 -0.686149 -0.767419 0.263380 0.212192 0.266102 0.199219 0.230479 0.197361 0.258219 0.219074 0.238045 0.203760 0.221324 0.249611 0.222263 0.252473 0.00000 -9.92743 -9.89884 -9.89335 -9.88516 -0.94192 -0.89616 -0.76488 -0.69569 -0.67047 -0.64294 -0.57483 -0.56189 -0.50577 -0.45975 -0.43686 -0.41837 -0.40544 -0.39181 -0.37946 -0.36288 -0.35208 -0.34303 -0.33647 -0.33132 -0.32367 -0.32068 -0.30587 -0.29576 -0.20904 -0.20119 -0.18365 -0.01157 0.04710 0.08031 0.08752 0.09208 0.09848 0.11907 0.12144 0.13500 0.14129 0.15239 0.16100 0.16663 0.17089 0.17641 0.17857 0.18815 0.18874 0.19573 0.20938 0.21616 0.22814 0.24635 0.25645 0.26837 0.26915 0.27988 0.28871 0.30015 0.31568 0.32241 0.34426 0.36713 0.38255 0.39018 0.40146 0.43311 0.44687 0.47615 0.50009 0.53217 0.56815 0.60929 0.64308 0.66756 0.70855 0.74531 0.79433 0.80631 0.85173 0.86786 0.88153 0.89895 0.93488 0.95149 0.98140 0.99053 1.01544 1.05388 1.06686 1.06967 1.08207 1.08976 1.10190 1.10817 1.14903 1.16439 1.22386 1.28980 1.29381 1.40437 1.49205 1.66213 22.40638 22.50271 22.52905 22.61592 22.63064 22.63304 31.44968 31.49283 41.55967 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 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 -18.71966 -14.04355 -14.02622 -9.98834 -9.93449 -9.92743 -9.89884 -9.89335 -9.88516 -0.94192 -0.89616 -0.76488 -0.69569 -0.67047 -0.64294 -0.57483 -0.56189 -0.50577 -0.45975 -0.43686 -0.41837 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13252 0.85922 0.97118 0.86062 1.03056 1.29840 1.04941 0.25142 0.45891 0.38025 1.15926 0.83109 0.82648 0.68329 0.90941 0.97931 1.15808 0.09739 0.11707 0.36786 1.15942 0.83093 0.84004 0.78400 0.82495 1.21691 0.96824 0.06857 0.39654 0.19644 1.17430 0.81431 0.73217 0.61474 0.93821 0.80974 0.89029 0.18252 0.06311 0.12309 1.17436 0.81431 0.73598 0.60057 0.81989 0.94459 0.85514 0.03588 0.22661 0.11155 1.17425 0.81440 0.72636 0.67709 0.91458 0.89684 0.89440 0.20523 0.17743 0.18000 1.17463 0.81419 0.79962 0.22281 0.84242 0.86155 0.75194 0.06088 0.07350 0.15242 1.17424 0.81437 0.72505 0.68524 0.87265 0.92775 0.90961 0.14474 0.21967 0.20446 1.17420 0.81430 0.72858 0.69608 0.92978 0.88353 0.91949 0.19180 0.18554 0.20829 0.50525 0.22844 0.51549 0.27710 0.50248 0.22865 0.51491 0.29094 0.51514 0.25911 0.51120 0.29699 0.50885 0.25199 0.50857 0.26725 0.50847 0.25609 0.50989 0.28528 0.50872 0.27075 0.50694 0.25036 0.50594 0.26174 0.50512 0.25529 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 O N N C C C C C C H H H H H H H H H H H H H H -0.292499 -0.129227 -0.286031 -0.342476 -0.318901 -0.660581 0.246032 -0.677774 -0.731580 0.266308 0.207407 0.268871 0.194157 0.225754 0.191804 0.239159 0.224172 0.235434 0.204829 0.220529 0.242703 0.232319 0.239589 0.00000 1.56551328e+00 1.00166573e+00 -2.85056132e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9791 2.5460 -0.7245 4.7792 -62.9325 -54.2762 -55.5070 -4.7721 2.8669 1.1070 -5.3606 3.2957 2.0649 -4.7721 2.8669 1.1070 22.7293 -2.8999 -1.2772 -0.0176 17.3662 -2.9583 -1.2279 1.6474 -1.7844 -6.6199 -1180.3962 -743.1924 -167.8587 -66.7782 29.1298 -34.7315 -6.0454 5.3933 -13.9362 -326.6267 -215.1213 -154.6580 3.5740 3.8999 -9.0447 0 -421.189995 9.5E-9 2.638E-5 -3.9854839,2.4502983,1.5351856,-3.547933,2.1314736,0.8230525 C01 [X(C6H14N2O1)] 1.5655133 1.0016657 -0.2850561 @ 0.000029953 0.000017180 -0.000032616 0.000125754 -0.000017303 -0.000008639 -0.000048701 0.000068685 0.000068407 -0.000018034 0.000004644 -0.000002341 -0.000034428 -0.000033337 -0.000064335 -0.000000809 -0.000005322 0.000001554 -0.000086212 -0.000025664 0.000005953 0.000007013 -0.000001993 0.000009545 0.000013021 -0.000013233 0.000016683 0.000003603 0.000007808 0.000001294 0.000009412 -0.000000601 -0.000008192 -0.000000862 -0.000028700 0.000005080 0.000006313 0.000004842 0.000011496 -0.000001848 -0.000003997 0.000010239 0.000002558 0.000002003 0.000000740 -0.000000602 0.000005328 -0.000002325 0.000001381 0.000006191 0.000000685 -0.000001428 -0.000002857 0.000001503 0.000000347 -0.000004175 0.000002202 -0.000003804 -0.000001236 0.000005992 -0.000001078 0.000006965 0.000000249 0.000004998 0.000004504 -0.000014536 -0.000006545 0.000010267 -0.000008637 116.077 AuxInfo=1/0/N:8,6,9,5,4,7,3,2,1/CRV:6.3,9.1/rA:23O1NNCCCC3CCHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s5;s7;s4;s4;s3;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000152093 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 116.077 0 1 AuxInfo=1/0/N:8,6,9,5,4,7,3,2,1/CRV:6.3,9.1/rA:23O1NNCCCC3CCHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s5;s7;s4;s4;s3;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31462.inp" -scrdir="/scratch/" chk=000152093-Freq.chk nprocshared=12 mem=21GB #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 000152093 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 1 1 1 1 1 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 (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| 0.000204 0.000059 0.041869 0.014221 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.223764e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 480.1726036601 118 272 118 36 36 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 23 23 23 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 0 116.077 AuxInfo=1/0/N:8,6,9,5,4,7,3,2,1/CRV:6.3,9.1/rA:23O1NNCCCC3CCHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s5;s7;s4;s4;s3;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322853 0.000000 3.606199 1.424969 0.000000 2.807973 1.484926 2.522953 0.000000 4.553945 2.461161 1.489145 3.180280 0.000000 3.799230 2.522138 3.186719 1.542919 4.045347 0.000000 1.269819 1.403019 2.441211 2.506621 3.474421 3.527819 0.000000 5.895770 3.781766 2.470355 4.567092 1.537916 5.145948 4.713006 0.000000 2.453309 2.493168 2.790609 3.878914 3.751515 4.783796 1.523596 4.626274 0.000000 2.283635 2.077680 3.388126 1.102561 4.042412 2.185793 2.511081 5.505969 4.024257 0.000000 3.628158 2.122557 2.765816 1.107445 2.868621 2.190339 3.260873 4.267992 4.517005 1.790283 0.000000 4.212753 2.033370 1.032214 2.784399 2.108219 2.911962 3.120611 2.659024 3.487482 3.769592 3.092074 0.000000 4.886417 2.783198 2.179725 2.947469 1.115021 3.758712 3.988510 2.181988 4.588846 3.839202 2.293823 2.571757 0.000000 4.354409 2.696656 2.103716 3.534845 1.105117 4.692688 3.350647 2.183056 3.490737 4.162961 3.210466 2.985193 1.786546 0.000000 4.563957 2.825714 2.963949 2.211829 3.739198 1.107269 4.019467 4.567949 5.047403 3.119209 2.571288 2.388152 3.454802 4.592664 0.000000 3.579750 2.797108 3.570795 2.190266 4.705762 1.103958 3.443495 5.757482 4.627867 2.520806 3.107598 3.251069 4.623081 5.300419 1.794282 0.000000 4.495805 3.468231 4.178474 2.183994 4.834685 1.105128 4.430571 5.951267 5.782008 2.537053 2.516673 3.918830 4.336706 5.458037 1.781958 1.789552 0.000000 5.959736 4.053157 2.709167 5.109136 2.184623 5.711198 4.715201 1.103715 4.274427 5.979874 4.991855 2.951870 3.102945 2.531250 5.176084 6.156563 6.624524 0.000000 6.358538 4.109737 2.763295 4.722991 2.198510 4.966669 5.186102 1.107078 5.205659 5.761879 4.464741 2.518209 2.550593 3.111326 4.189996 5.574622 5.732779 1.790242 0.000000 6.675799 4.624448 3.434305 5.278317 2.184199 5.947623 5.547381 1.104217 5.474122 6.177251 4.784893 3.695393 2.509473 2.528641 5.384579 6.661729 6.647117 1.793719 1.784146 0.000000 2.544639 3.390254 3.873965 4.638242 4.815424 5.534236 2.134262 5.695276 1.100592 4.560960 5.345238 4.537451 5.621696 4.452794 5.922057 5.238661 6.482448 5.283364 6.296015 6.508726 0.000000 3.155063 2.831499 2.807810 4.239690 3.342254 5.316155 2.180680 4.111565 1.104337 4.470575 4.633097 3.667152 4.266845 2.840817 5.483234 5.357443 6.291017 3.692759 4.875615 4.817439 1.800430 0.000000 3.206418 2.772969 2.688585 4.191721 3.836813 4.793377 2.182065 4.431724 1.102381 4.532501 4.881229 3.111327 4.750112 3.835474 4.866535 4.547458 5.866338 3.960937 4.841710 5.392704 1.808473 1.770712 0.000000 C6H14N2O 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 0 116.077 AuxInfo=1/0/N:8,6,9,5,4,7,3,2,1/CRV:6.3,9.1/rA:23O1NNCCCC3CCHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s2;s5;s7;s4;s4;s3;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.8398085 1.1487358 0.7860002 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= 3403 NPrTT= 16884 LenC2= 3300 LenP2D= 11640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.68D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -420.914427067269 -420.812282276386 0.102144790883 -421.085680084015 -0.273397807629 -421.126558180872 -0.040878096857 -421.182897555110 -0.056339374238 -421.189223298557 -0.006325743447 -421.189798813265 -0.000575514708 -421.189838885900 -0.000040072635 -421.189839366525 -0.000000480625 -421.190026689631 -0.000187323106 -421.190026812947 -0.000000123316 -421.190026759429 0.000000053518 -421.190026886409 -0.000000126980 -421.190026888076 -0.000000001667 -421.190026888175 -0.000000000099 -421.190026888190 -0.000000000015 -421.190026888180 0.000000000010 -421.190026888 17 4.190839915789e+02 -1.941989837465e+03 6.215432153381e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25703471. IVT= 62692 IEndB= 62692 NGot= 2818572288 MDV= 2793858866 LenX= 2793858866 LenY= 2793844501 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= 7021 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25702899. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.10D-15 1.39D-09 XBig12= 1.17D+02 6.00D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.10D-15 1.39D-09 XBig12= 6.53D+01 2.09D+00. 69 vectors produced by pass 2 Test12= 4.10D-15 1.39D-09 XBig12= 7.14D-02 3.53D-02. 69 vectors produced by pass 3 Test12= 4.10D-15 1.39D-09 XBig12= 1.78D-05 5.72D-04. 27 vectors produced by pass 4 Test12= 4.10D-15 1.39D-09 XBig12= 7.18D-10 3.27D-06. 3 vectors produced by pass 5 Test12= 4.10D-15 1.39D-09 XBig12= 2.63D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 306 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.626 -2.827 88.321 -3.193 -1.244 66.415 164.999 -11.971 128.550 -13.584 -1.340 108.668 (Enter /mnt/data/applications/G09/g09/l716.exe) PT492S Sat Sep 2 12:43:25 2017 -18.71966 -14.04356 -14.02620 -9.98834 -9.93449 -9.92744 -9.89884 -9.89335 -9.88516 -0.94192 -0.89615 -0.76488 -0.69570 -0.67047 -0.64294 -0.57483 -0.56189 -0.50577 -0.45975 -0.43686 -0.41837 -0.40545 -0.39181 -0.37946 -0.36288 -0.35208 -0.34303 -0.33647 -0.33132 -0.32367 -0.32068 -0.30586 -0.29577 -0.20903 -0.20119 -0.18364 -0.01156 0.04710 0.08031 0.08752 0.09208 0.09849 0.11905 0.12144 0.13499 0.14127 0.15236 0.16100 0.16663 0.17089 0.17641 0.17856 0.18815 0.18877 0.19572 0.20939 0.21616 0.22812 0.24638 0.25649 0.26836 0.26916 0.27989 0.28872 0.30019 0.31567 0.32238 0.34426 0.36713 0.38254 0.39018 0.40145 0.43312 0.44694 0.47611 0.50008 0.53215 0.56814 0.60926 0.64308 0.66755 0.70852 0.74533 0.79438 0.80627 0.85171 0.86786 0.88152 0.89895 0.93486 0.95148 0.98141 0.99052 1.01542 1.05388 1.06685 1.06967 1.08206 1.08975 1.10190 1.10818 1.14903 1.16439 1.22387 1.28976 1.29377 1.40438 1.49207 1.66212 22.40639 22.50271 22.52904 22.61592 22.63064 22.63304 31.44968 31.49284 41.55967 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 O N N C C C C C C H H H H H H H H H H H H H H -0.292465 -0.129386 -0.285917 -0.342620 -0.318949 -0.660614 0.246074 -0.677813 -0.731548 0.266335 0.207465 0.268870 0.194181 0.225754 0.191826 0.239180 0.224189 0.235430 0.204857 0.220553 0.242695 0.232315 0.239589 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N N C C C C C C -0.292465 -0.129386 -0.017047 0.131179 0.100987 -0.005419 0.246074 -0.016973 -0.016949 0.00000 -1.70950406e+00 7.23765227e-01 2.98165590e-01 9.86257263e+01 -2.82683754e+00 8.83212170e+01 -3.19308156e+00 -1.24380474e+00 6.64148621e+01 -13.7924 0.0007 0.0008 0.0011 4.4737 18.5794 37.9042 47.5556 63.6826 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 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