Gaussian 09 GINC-KIMIK2067 CBGUSER 000283943 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 130.0804 0 1 AuxInfo=1/0/N:10,9,7,6,5,4,8,3,2,1/CRV:7.3,9.1/rA:23OO1NCCCCC3CCHHHHHHHHHHHHH/rB:;;s1;s1;s3s4;s5;s2s3s7;s4;s5;s4;s5;s6;s6;s7;s7;s3;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28209.inp" -scrdir="/scratch/" chk=000283943.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283943 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 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 R23 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 9 10 10 10 4 5 8 6 8 17 6 9 11 7 10 12 13 14 8 15 16 18 19 20 21 22 23 1.447 1.4501 1.2216 1.4748 1.3975 1.0174 1.5479 1.5224 1.1123 1.5376 1.5233 1.113 1.1107 1.116 1.5095 1.1122 1.1104 1.0939 1.0998 1.098 1.0948 1.0979 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 4 6 6 8 1 1 1 6 6 9 1 1 1 7 7 10 3 3 3 4 4 13 5 5 5 8 8 15 2 2 3 4 4 4 18 18 19 5 5 5 21 21 22 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 8 17 17 6 9 11 9 11 11 7 10 12 10 12 12 4 13 14 13 14 14 8 15 16 15 16 16 3 7 7 18 19 20 19 20 20 21 22 23 22 23 23 115.7127 124.0236 117.5601 118.3631 108.9388 103.4066 109.1198 111.8629 111.3184 111.8398 110.0164 102.9113 108.8123 112.1366 110.9437 111.6894 111.5381 109.133 110.107 110.5225 108.7542 106.6681 113.0662 110.0218 109.4928 108.1001 110.4847 105.3845 118.1051 123.6197 118.2742 112.088 110.3158 111.5925 108.0427 108.5457 106.0086 111.8224 111.5375 110.4999 108.3066 108.1542 106.301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 D58 5 5 5 4 4 4 8 8 8 17 17 17 6 6 17 17 1 1 1 9 9 9 11 11 11 1 1 1 6 6 6 11 11 11 1 1 1 10 10 10 12 12 12 1 1 1 7 7 7 12 12 12 5 5 15 15 16 16 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 5 5 5 6 6 6 6 6 6 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 6 9 11 7 10 12 4 13 14 4 13 14 2 7 2 7 3 13 14 3 13 14 3 13 14 18 19 20 18 19 20 18 19 20 8 15 16 8 15 16 8 15 16 21 22 23 21 22 23 21 22 23 2 3 2 3 2 3 -76.2249 164.6632 45.4939 74.9849 -165.3484 -46.7509 -63.067 174.5312 57.7678 114.2314 -8.1704 -124.9338 179.6714 -0.6896 2.3931 -177.9679 82.6384 -155.7616 -38.9835 -163.6704 -42.0704 74.7077 -37.7351 83.8649 -159.357 -176.217 -55.7746 61.7931 66.7087 -172.8489 -55.2812 -58.9406 61.5018 179.0695 -81.91 157.1213 41.7477 164.2034 43.2346 -72.1389 38.548 -82.4207 162.2058 176.342 -62.2064 55.8093 -65.4699 55.9817 173.9973 59.7767 -178.7716 -60.756 -116.6038 63.7786 5.4481 -174.1695 120.2859 -59.3317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 138 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= 3741 NPrTT= 18777 LenC2= 3633 LenP2D= 12992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.08D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00399 0.00459 0.00516 0.00765 0.01048 0.01088 0.01612 0.02815 0.03720 0.04251 0.04308 0.04622 0.04992 0.05324 0.05624 0.05660 0.05675 0.05741 0.05804 0.05816 0.07605 0.08081 0.09423 0.09676 0.09899 0.11078 0.12308 0.15286 0.15879 0.15987 0.16000 0.16000 0.16006 0.16062 0.16380 0.17823 0.19465 0.21266 0.22650 0.25402 0.26312 0.28215 0.30097 0.30269 0.30811 0.31971 0.32268 0.32302 0.32390 0.32506 0.32573 0.33721 0.33758 0.33836 0.33913 0.34177 0.34327 0.34873 0.37844 0.38178 0.44764 0.48231 0.81752 RFO step: Lambda=-1.56197203D-05. 1 2 3 0.00255510 0.00000771 0.00000000 0.00001268 0.00001150 0.00001150 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A42 A43 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 D53 D54 D55 D56 D57 D58 2.79009 2.80052 2.40265 2.78193 2.61773 1.93398 2.92912 2.89721 2.10499 2.93872 2.89762 2.10413 2.08786 2.09590 2.89307 2.08337 2.09372 2.08838 2.08263 2.08770 2.08706 2.08719 2.08375 2.01685 2.20636 2.07569 2.00098 1.95088 1.83763 1.90515 1.94739 1.89283 1.92967 1.95948 1.83458 1.89734 1.94590 1.90645 1.91861 1.99631 1.87270 1.93933 1.89509 1.88246 1.87394 2.00122 1.90966 1.87905 1.84770 1.93337 1.89030 2.11101 2.13389 2.03828 1.93553 1.91542 1.93193 1.89692 1.89757 1.88538 1.92847 1.92845 1.92110 1.89624 1.89887 1.88991 -1.20356 2.96227 0.89036 1.22843 -2.93631 -0.88277 -1.09309 3.08695 1.04330 2.06829 -0.03485 -2.07851 -3.12203 0.02128 0.00051 -3.13937 1.36401 -2.82852 -0.80303 -2.86663 -0.77597 1.24951 -0.73711 1.35354 -2.90416 -3.04197 -0.94594 1.13350 1.12159 -3.06557 -0.98613 -0.98655 1.10948 -3.09426 -1.42382 2.78703 0.73628 2.80602 0.73367 -1.31707 0.68213 -1.39022 2.84223 3.06216 -1.12193 0.96454 -1.09373 1.00537 3.09184 1.02310 3.12220 -1.07452 -2.06485 1.07500 0.04201 -3.10133 2.08748 -1.05586 -0.00056 -0.00031 -0.00166 0.00046 0.00171 -0.00027 0.00016 -0.00005 -0.00010 0.00006 -0.00026 0.00002 0.00003 -0.00002 -0.00013 0.00005 0.00001 -0.00007 0.00022 0.00010 -0.00002 0.00010 0.00017 0.00036 -0.00016 -0.00012 0.00028 -0.00001 0.00002 0.00001 -0.00005 0.00004 -0.00001 -0.00004 -0.00014 0.00008 0.00021 -0.00006 -0.00006 0.00003 -0.00006 -0.00006 0.00014 0.00001 -0.00007 0.00043 0.00008 -0.00005 -0.00019 -0.00014 -0.00016 0.00025 0.00015 -0.00040 0.00022 0.00007 -0.00013 -0.00011 0.00001 -0.00007 0.00024 -0.00009 0.00005 -0.00003 -0.00012 -0.00007 -0.00020 -0.00015 -0.00015 0.00003 0.00018 0.00008 0.00002 -0.00013 0.00002 0.00010 -0.00005 0.00009 -0.00016 0.00028 -0.00024 0.00020 -0.00002 0.00002 0.00002 -0.00004 0.00000 0.00000 -0.00006 -0.00001 -0.00002 0.00000 0.00005 -0.00007 0.00004 0.00009 -0.00003 0.00002 0.00007 -0.00005 -0.00001 -0.00011 0.00006 0.00005 -0.00005 0.00012 0.00002 -0.00008 0.00010 -0.00001 0.00005 -0.00006 -0.00003 0.00004 -0.00007 0.00000 0.00006 -0.00004 0.00020 -0.00025 0.00043 -0.00002 0.00006 -0.00039 -0.00009 -0.00057 -0.00160 0.00056 0.00234 -0.00001 0.00096 -0.00113 -0.00016 0.00059 -0.00084 0.00009 -0.00021 -0.00030 0.00074 0.00020 0.00009 -0.00008 0.00043 0.00043 -0.00010 0.00043 0.00039 -0.00076 -0.00015 -0.00041 0.00059 -0.00306 0.00049 0.00070 0.00176 -0.00014 0.00026 -0.00072 -0.00022 0.00066 0.00042 -0.00025 0.00014 -0.00096 -0.00095 -0.00091 0.00407 -0.00123 0.00019 0.00094 0.00070 -0.00030 -0.00012 0.00021 -0.00157 0.00025 0.00116 -0.00161 -0.00020 0.00051 -0.00012 0.00006 0.00028 -0.00054 0.00029 -0.00005 0.00002 0.00024 0.00003 -0.00054 -0.00523 -0.00594 -0.00687 0.00258 0.00254 0.00290 -0.00134 -0.00522 -0.00439 -0.01188 -0.01575 -0.01492 -0.01156 -0.00070 -0.00141 0.00944 0.00457 0.00566 0.00735 0.00432 0.00541 0.00710 0.00569 0.00677 0.00847 -0.00441 -0.00413 -0.00455 -0.00198 -0.00170 -0.00212 -0.00317 -0.00289 -0.00331 0.00000 -0.00097 0.00069 0.00048 -0.00049 0.00117 0.00020 -0.00077 0.00089 0.00145 0.00190 0.00121 0.00066 0.00112 0.00043 0.00073 0.00118 0.00049 0.01116 0.00013 0.01252 0.00149 0.01070 -0.00033 -0.00149 -0.00078 -0.00095 0.00096 0.00161 -0.00058 -0.00036 0.00062 -0.00017 -0.00069 -0.00008 -0.00006 0.00033 0.00021 -0.00101 0.00012 0.00001 -0.00021 0.00013 -0.00021 -0.00007 -0.00023 0.00001 0.00106 0.00019 -0.00101 0.00065 0.00077 -0.00011 -0.00011 -0.00097 0.00041 0.00000 -0.00101 -0.00018 0.00029 0.00060 0.00028 0.00001 0.00016 0.00099 0.00021 -0.00137 0.00096 -0.00111 0.00091 0.00086 0.00031 -0.00015 0.00012 -0.00225 -0.00008 -0.00069 0.00077 0.00182 -0.00013 -0.00056 -0.00043 0.00012 -0.00089 0.00166 -0.00040 0.00001 -0.00005 -0.00046 -0.00080 0.00000 0.00081 0.00093 0.00269 0.00273 0.00279 -0.00145 -0.00052 0.00011 0.00942 0.01035 0.01098 0.00571 0.00659 -0.00477 -0.00390 -0.00364 -0.00325 -0.00476 -0.00391 -0.00351 -0.00503 -0.00425 -0.00386 -0.00538 0.00423 0.00477 0.00324 0.00390 0.00444 0.00291 0.00403 0.00457 0.00304 -0.00026 -0.00128 0.00076 0.00024 -0.00078 0.00126 -0.00036 -0.00138 0.00066 -0.00113 -0.00038 -0.00162 -0.00214 -0.00139 -0.00263 -0.00138 -0.00063 -0.00187 -0.00420 -0.00509 -0.00267 -0.00357 -0.00537 -0.00626 -0.00157 -0.00134 -0.00254 0.00151 0.00393 -0.00059 0.00061 -0.00051 -0.00033 -0.00010 -0.00092 0.00003 0.00012 -0.00009 -0.00028 0.00033 0.00010 -0.00029 0.00056 0.00022 -0.00016 0.00020 0.00040 0.00032 0.00005 -0.00136 0.00130 -0.00227 0.00037 0.00059 0.00078 0.00027 0.00027 -0.00173 -0.00040 0.00095 0.00102 0.00003 0.00015 -0.00080 0.00005 -0.00070 0.00270 -0.00026 -0.00093 0.00185 0.00156 0.00000 -0.00027 0.00032 -0.00382 0.00022 0.00052 -0.00083 0.00162 0.00038 -0.00068 -0.00037 0.00040 -0.00143 0.00195 -0.00045 0.00003 0.00018 -0.00043 -0.00134 -0.00524 -0.00513 -0.00594 0.00528 0.00528 0.00570 -0.00280 -0.00574 -0.00428 -0.00247 -0.00541 -0.00395 -0.00586 0.00588 -0.00620 0.00554 0.00093 0.00241 0.00259 0.00041 0.00189 0.00207 0.00143 0.00291 0.00309 -0.00018 0.00064 -0.00131 0.00191 0.00273 0.00078 0.00086 0.00168 -0.00027 -0.00025 -0.00225 0.00145 0.00072 -0.00127 0.00242 -0.00016 -0.00215 0.00154 0.00031 0.00152 -0.00042 -0.00147 -0.00027 -0.00220 -0.00065 0.00055 -0.00138 0.00695 -0.00496 0.00984 -0.00207 0.00533 -0.00658 2.78853 2.79918 2.40011 2.78344 2.62166 1.93339 2.92973 2.89670 2.10466 2.93862 2.89670 2.10417 2.08797 2.09581 2.89279 2.08370 2.09382 2.08808 2.08319 2.08792 2.08689 2.08739 2.08415 2.01717 2.20642 2.07433 2.00228 1.94860 1.83800 1.90573 1.94817 1.89310 1.92993 1.95775 1.83417 1.89828 1.94691 1.90648 1.91876 1.99552 1.87275 1.93863 1.89779 1.88220 1.87302 2.00307 1.91122 1.87906 1.84744 1.93370 1.88648 2.11123 2.13442 2.03745 1.93716 1.91580 1.93125 1.89655 1.89797 1.88395 1.93042 1.92800 1.92113 1.89642 1.89844 1.88856 -1.20879 2.95714 0.88442 1.23371 -2.93103 -0.87706 -1.09589 3.08121 1.03902 2.06582 -0.04026 -2.08245 -3.12789 0.02717 -0.00570 -3.13383 1.36494 -2.82611 -0.80045 -2.86621 -0.77408 1.25159 -0.73568 1.35644 -2.90107 -3.04215 -0.94530 1.13219 1.12350 -3.06284 -0.98535 -0.98569 1.11116 -3.09453 -1.42407 2.78478 0.73773 2.80674 0.73240 -1.31465 0.68197 -1.39237 2.84377 3.06247 -1.12041 0.96412 -1.09520 1.00510 3.08964 1.02245 3.12275 -1.07590 -2.05790 1.07004 0.05185 -3.10340 2.09281 -1.06244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001710 0.000263 0.007996 0.002556 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.991690e-05 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 9 10 10 10 4 5 8 6 8 17 6 9 11 7 10 12 13 14 8 15 16 18 19 20 21 22 23 1.4765 1.482 1.2714 1.4721 1.3852 1.0234 1.55 1.5331 1.1139 1.5551 1.5334 1.1135 1.1048 1.1091 1.5309 1.1025 1.1079 1.1051 1.1021 1.1048 1.1044 1.1045 1.1027 -DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0017|-DE/DX = 0.0005|-DE/DX = 0.0017|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002 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 A42 A43 4 6 6 8 1 1 1 6 6 9 1 1 1 7 7 10 3 3 3 4 4 13 5 5 5 8 8 15 2 2 3 4 4 4 18 18 19 5 5 5 21 21 22 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 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0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 D53 D54 D55 D56 D57 5 5 5 4 4 4 8 8 8 17 17 17 6 6 17 17 1 1 1 9 9 9 11 11 11 1 1 1 6 6 6 11 11 11 1 1 1 10 10 10 12 12 12 1 1 1 7 7 7 12 12 12 5 5 15 15 16 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 4 4 4 5 5 5 6 6 6 6 6 6 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 6 9 11 7 10 12 4 13 14 4 13 14 2 7 2 7 3 13 14 3 13 14 3 13 14 18 19 20 18 19 20 18 19 20 8 15 16 8 15 16 8 15 16 21 22 23 21 22 23 21 22 23 2 3 2 3 2 -68.9588 169.7257 51.0137 70.3839 -168.238 -50.5787 -62.6296 176.8694 59.7765 118.5043 -1.9966 -119.0896 -178.8791 1.2195 0.029 -179.8724 78.1522 -162.0623 -46.0104 -164.2455 -44.46 71.5919 -42.2336 77.552 -166.3962 -174.2921 -54.1985 64.9445 64.2621 -175.6443 -56.5012 -56.5249 63.5687 -177.2883 -81.5786 159.6848 42.186 160.7729 42.0362 -75.4625 39.0831 -79.6535 162.8477 175.4488 -64.2819 55.2639 -62.6659 57.6034 177.1492 58.6193 178.8886 -61.5656 -118.3071 61.5929 2.4069 -177.6932 119.6038 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:10,9,7,6,5,4,8,3,2,1/CRV:7.3,9.1/rA:23OO1NCCCCC3CCHHHHHHHHHHHHH/rB:;;s1;s1;s3s4;s5;s2s3s7;s4;s5;s4;s5;s6;s6;s7;s7;s3;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.329626 0.000000 3.134085 2.248021 0.000000 1.447050 4.254240 2.499445 0.000000 1.450092 3.478411 3.110002 2.453060 0.000000 2.437979 3.622049 1.474849 1.547863 3.096528 0.000000 2.448098 2.410986 2.496058 3.097225 1.537557 2.939776 0.000000 3.185142 1.221551 1.397498 3.143997 2.541952 2.536669 1.509543 0.000000 2.330904 5.751061 3.828044 1.522370 3.678664 2.543323 4.465678 4.623711 0.000000 2.325977 4.682588 4.583840 3.673946 1.523252 4.450432 2.539577 3.872609 4.564259 0.000000 2.094155 4.104732 2.631678 1.112275 2.615817 2.210170 3.390013 3.194164 2.194224 3.908574 0.000000 2.093391 3.379109 3.201350 2.620204 1.112953 3.417301 2.196840 2.671340 3.904911 2.193638 2.289537 0.000000 3.368251 4.363328 2.117236 2.198863 4.162202 1.110711 4.027021 3.425101 2.677148 5.510034 2.721855 4.376832 0.000000 2.527505 3.985654 2.133576 2.179897 3.242224 1.115955 2.874679 2.849014 2.905827 4.366770 3.095211 3.878054 1.786080 0.000000 3.376835 2.533674 3.399565 4.160093 2.184539 4.030512 1.112250 2.135198 5.523399 2.673242 4.342427 2.692709 5.100936 3.922317 0.000000 2.570090 3.132435 2.800911 3.283667 2.176385 2.892223 1.110450 2.164502 4.436352 2.888142 3.888857 3.092819 3.934845 2.406932 1.767916 0.000000 4.057101 2.463387 1.017431 3.204987 4.033702 2.144504 3.418569 2.083049 4.407992 5.531629 3.135381 3.948033 2.318486 2.901651 4.210327 3.761203 0.000000 3.317499 6.171040 4.107166 2.183300 4.564474 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0.01560 -0.00467 0.00761 -0.00204 0.00774 0.00631 -0.00205 -0.00389 -0.00206 -0.00184 0.00014 -0.00014 -0.00024 0.00161 -0.00040 0.00030 0.00011 0.00046 0.00023 0.00358 0.00155 -0.00241 -0.00010 -0.00247 -0.00388 0.01497 -0.00345 0.01719 -0.01200 -0.00747 0.02256 0.00280 0.01416 0.00722 -0.05589 0.03239 -0.01027 -0.04059 0.07311 -0.07838 -0.01555 0.07132 -0.00782 -0.08975 0.09476 0.00197 -0.02332 0.00403 0.04279 0.05010 0.11152 -0.03603 -0.18498 -0.45319 -0.28576 -0.37757 -0.57320 -0.21973 0.51406 -0.00147 -0.60074 0.51605 -0.23195 -0.46905 0.68719 0.70574 0.39665 -0.38395 0.70889 -1.20074 -0.30605 -0.33043 -0.45072 0.24008 0.08431 -0.46911 0.47747 0.20349 -0.52599 -0.59612 0.03752 0.38561 0.28409 -0.01204 -0.06774 0.40428 -0.24643 -1.08362 -0.02052 -0.56745 0.08401 -0.65561 0.01734 -0.55523 -0.35712 -0.00054 -0.09446 -0.01802 0.22653 -0.43516 -0.15085 -0.81232 -0.44896 -0.45018 -0.21795 0.56916 0.33531 0.23999 -0.41392 1.14441 -0.10583 0.25241 -0.47575 1.80061 -1.41180 -0.08304 0.65705 0.34019 0.62758 -0.12362 -0.12073 0.19773 0.42546 -0.18920 0.13287 -0.03805 -0.07921 0.03777 -0.02619 0.02068 -0.09950 -0.10825 -0.01757 0.01526 -0.00328 0.00658 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13235 0.85938 0.94159 0.91243 1.11069 1.04324 1.27952 0.30915 0.23150 0.44169 1.13243 0.85928 0.96966 0.82995 1.07366 1.30179 1.03981 0.22958 0.43937 0.35348 1.15917 0.83117 0.82532 0.69295 0.97604 0.98696 1.14932 0.12252 0.16661 0.42242 1.17446 0.81406 0.75120 0.50086 0.90639 0.73501 0.90691 0.03333 -0.00206 0.13065 1.17445 0.81408 0.74993 0.50950 0.75470 0.87282 0.91911 0.02273 0.01954 0.13152 1.17434 0.81424 0.73375 0.63364 0.78354 0.93657 0.91201 0.05899 0.20392 0.16941 1.17423 0.81413 0.72896 0.63473 0.92027 0.87829 0.90296 0.14041 0.14174 0.14970 1.17452 0.81404 0.79376 0.22766 0.85267 0.88523 0.76348 0.07019 0.12859 0.15979 1.17420 0.81427 0.72656 0.69270 0.86890 0.93046 0.93214 0.13566 0.23186 0.23090 1.17421 0.81426 0.72723 0.69140 0.93089 0.86796 0.93052 0.23208 0.13756 0.22862 0.51509 0.28075 0.51590 0.28364 0.51125 0.26738 0.50727 0.26279 0.50402 0.25812 0.50483 0.26649 0.49498 0.18899 0.51398 0.28083 0.50963 0.24990 0.51087 0.26044 0.51331 0.27526 0.51121 0.26080 0.51065 0.25130 3.1680 -0.8314 0.3378 3.2926 -74.8962 -53.5716 -59.6459 -6.2944 -3.7042 -0.2126 -12.1916 9.1329 3.0587 -6.2944 -3.7042 -0.2126 35.0427 -16.4227 2.1031 -6.9409 6.3874 7.4484 -2.5441 0.2111 -3.3359 -0.8390 -1195.7823 -778.6768 -135.4719 -31.4103 -28.2237 13.9393 8.2824 3.9792 0.1721 -312.0449 -201.8562 -165.1305 -6.7064 2.4764 2.1187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:10,9,7,6,5,4,8,3,2,1/CRV:7.3,9.1/rA:23OO1NCCCCC3CCHHHHHHHHHHHHH/rB:;;s1;s1;s3s4;s5;s2s3s7;s4;s5;s4;s5;s6;s6;s7;s7;s3;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.484589 0.000000 3.200378 2.312382 0.000000 1.476453 4.402603 2.540396 0.000000 1.481970 3.572870 3.118733 2.502808 0.000000 2.506103 3.696131 1.472136 1.550022 3.117386 0.000000 2.522171 2.457321 2.484765 3.145293 1.555104 2.954792 0.000000 3.294023 1.271429 1.385242 3.224731 2.597873 2.550929 1.530945 0.000000 2.392522 5.896939 3.862245 1.533139 3.770443 2.549694 4.535119 4.703304 0.000000 2.394239 4.729490 4.603823 3.764337 1.533354 4.517801 2.552793 3.913270 4.731794 0.000000 2.121347 4.287502 2.667912 1.113913 2.698430 2.176302 3.466285 3.297948 2.188817 4.015752 0.000000 2.120055 3.460775 3.196709 2.689490 1.113460 3.424478 2.190624 2.706879 4.021249 2.180555 2.404159 0.000000 3.422055 4.394563 2.086888 2.171320 4.164617 1.104846 4.029346 3.403496 2.660575 5.571361 2.611423 4.348900 0.000000 2.631926 4.082024 2.138615 2.164949 3.314580 1.109102 2.951390 2.899949 2.866763 4.502154 3.070649 3.929563 1.783931 0.000000 3.435521 2.511483 3.362930 4.194502 2.184859 4.030925 1.102471 2.117091 5.588372 2.660849 4.402643 2.651461 5.084657 4.001519 0.000000 2.620371 3.178522 2.798874 3.297524 2.165961 2.912538 1.107947 2.185079 4.467352 2.900224 3.926400 3.072381 3.967087 2.493583 1.791732 0.000000 4.146830 2.471170 1.023419 3.286183 4.057234 2.161504 3.396368 2.036847 4.480572 5.556914 3.214688 3.965586 2.301447 2.894011 4.148053 3.747187 0.000000 3.374507 6.277474 4.107055 2.186445 4.638769 2.843926 5.284935 5.166883 1.105121 5.728219 2.518244 4.732813 2.513034 3.336023 6.358603 5.266573 4.495496 0.000000 2.577196 6.531357 4.688705 2.169507 3.933930 3.501900 5.003316 5.358899 1.102081 4.632629 2.544679 4.099977 3.712308 3.820076 5.974064 5.022447 5.345542 1.793396 0.000000 2.683060 6.271917 4.215517 2.183560 4.125954 2.778307 4.711100 5.024684 1.104764 4.940721 3.109202 4.628060 2.903857 2.657972 5.765463 4.378298 4.895078 1.795991 1.785653 0.000000 3.374548 4.664213 5.060181 4.631399 2.180982 5.254683 2.826328 4.118460 5.729924 1.104422 4.730857 2.515154 6.326204 5.289173 2.495429 3.357999 5.943382 6.678686 5.645125 5.992578 0.000000 2.674357 5.169679 4.938034 4.117198 2.181017 4.706106 2.785469 4.284523 4.925218 1.104493 4.620996 3.101544 5.766652 4.424193 2.897426 2.705198 5.940838 5.981684 4.893948 4.884933 1.794345 0.000000 2.590858 5.594525 5.257112 3.929656 2.174294 4.990781 3.509688 4.743232 4.646411 1.102673 4.085119 2.527049 5.960574 5.062888 3.715050 3.855089 6.187265 5.648012 4.292403 4.936692 1.794562 1.788842 0.000000 1.6185391 1.1759217 0.7269004 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= 125 125 125 125 126 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 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= 3741 NPrTT= 18777 LenC2= 3628 LenP2D= 12924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.07D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -478.872287475589 -478.848656765195 0.023630710394 -479.039452378698 -0.190795613503 -479.031298669690 0.008153709008 -479.110358307342 -0.079059637651 -479.129675189258 -0.019316881916 -479.130080603206 -0.000405413948 -479.130125396995 -0.000044793789 -479.130127792939 -0.000002395944 -479.130275680457 -0.000147887519 -479.130276035147 -0.000000354690 -479.130275998660 0.000000036488 -479.130276048719 -0.000000050059 -479.130276053129 -0.000000004410 -479.130276053377 -0.000000000248 -479.130276053384 -0.000000000007 -479.130276053394 -0.000000000010 -479.130276053 17 4.772431997723e+02 -2.270904675926e+03 7.385754380058e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24637673e+00 -3.27087480e-01 1.32914040e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012257874 0.008245734 0.000743243 -0.067579404 -0.001137382 -0.025001413 0.017118950 0.006224547 0.009604856 0.009228998 -0.006037051 0.010185113 0.001556832 0.008538038 0.006521945 -0.002508631 -0.005531011 -0.002109241 -0.007819384 0.009810916 0.007456121 0.041640651 -0.016257828 0.015404470 0.007206145 -0.000114605 -0.003976721 -0.000902691 0.007342740 -0.003982761 -0.000627527 -0.004792982 0.000620018 -0.003103411 0.002115892 0.000085193 -0.002794101 0.002678186 -0.001946791 0.002842456 -0.000018982 -0.005308388 0.001905057 -0.006093539 -0.003737737 0.003909311 0.000570449 -0.002883797 -0.007150072 0.000067162 -0.001713367 0.001533532 -0.007026691 -0.002329401 -0.000116897 0.001816889 -0.002773571 -0.001940739 -0.000803462 0.005200268 -0.005682718 0.003242204 -0.001820223 -0.001018647 -0.002389473 0.005036077 0.002044418 -0.000449752 -0.003273891 0.067579404 0.011563436 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -479.139072429037 -479.139621234035 -0.000548804998 -479.139552992887 0.000068241148 -479.139631253737 -0.000078260849 -479.139633470683 -0.000002216947 -479.139777059518 -0.000143588835 -479.139777361371 -0.000000301852 -479.139777314892 0.000000046478 -479.139777372448 -0.000000057555 -479.139777374704 -0.000000002256 -479.139777375186 -0.000000000482 -479.139777375196 -0.000000000010 -479.139777375203 -0.000000000006 -479.139777375 13 4.768224856096e+02 -2.254747697458e+03 7.307371569226e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 -18.762410 -18.726440 -14.026124 -9.997288 -9.959981 -9.958902 -9.947602 -9.905020 -9.894794 -9.887729 -0.941587 -0.931069 -0.843095 -0.736711 -0.689645 -0.651406 -0.634159 -0.560020 -0.528779 -0.522712 -0.465768 -0.454930 -0.441736 -0.406668 -0.386676 -0.380624 -0.367853 -0.362620 -0.352554 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13242 0.85934 0.94487 0.92429 1.08642 1.02401 1.29329 0.31476 0.24413 0.45508 1.13253 0.85920 0.97306 0.85478 1.03628 1.29802 1.04023 0.24479 0.45439 0.37584 1.15917 0.83118 0.82598 0.69164 0.97199 0.99120 1.15013 0.09963 0.17088 0.42525 1.17448 0.81408 0.74859 0.51118 0.89823 0.72376 0.91098 0.02653 0.00889 0.13798 1.17450 0.81409 0.74780 0.52364 0.73788 0.86804 0.91890 0.02974 0.02058 0.13711 1.17432 0.81425 0.73444 0.62363 0.77760 0.93753 0.92320 0.05091 0.17891 0.18037 1.17426 0.81414 0.72889 0.63878 0.91597 0.87396 0.90043 0.12761 0.13757 0.15105 1.17459 0.81409 0.79247 0.25121 0.84462 0.87714 0.74671 0.05966 0.14706 0.16979 1.17422 0.81430 0.72549 0.70043 0.86415 0.92533 0.92940 0.13506 0.22284 0.22497 1.17423 0.81429 0.72621 0.69803 0.92868 0.85959 0.92855 0.22659 0.13267 0.22692 0.51437 0.28906 0.51542 0.28895 0.51294 0.26994 0.50974 0.26070 0.50738 0.25598 0.50597 0.26901 0.49235 0.18812 0.50929 0.28856 0.50811 0.24893 0.50841 0.26816 0.50908 0.28057 0.50883 0.26803 0.50901 0.25424 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 O N C C C C C C C H H H H H H H H H H H H H -0.278628 -0.269113 -0.317047 0.045301 0.027711 -0.395166 -0.462662 0.122679 -0.716197 -0.715766 0.196571 0.195629 0.217124 0.229558 0.236649 0.225026 0.319534 0.202154 0.242964 0.223430 0.210350 0.223145 0.236753 0.00000 1.34072813e+00 -4.37359025e-01 1.24285544e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4078 -1.1117 0.3159 3.5984 -76.0806 -53.1203 -59.8448 -6.8508 -3.3801 -0.2805 -13.0654 9.8949 3.1705 -6.8508 -3.3801 -0.2805 40.1941 -18.6271 1.2068 -7.7754 4.9718 5.6248 -2.5504 -0.4746 -4.1282 -0.6817 -1260.1970 -803.2810 -131.8141 -28.6272 -25.6410 20.9454 7.7981 6.3165 0.7544 -323.6158 -208.2700 -168.1725 -6.1243 2.1030 4.6761 0 -479.1397774 2.736E-9 6.07E-4 -9.7137845,7.3566279,2.3571566,-5.0934075,-2.5129892,-0.2085563 C01 [X(C7H13N1O2)] 1.3407281 -0.437359 0.1242855 @ -0.000503647 -0.000608043 0.000114464 0.001700269 0.000378533 0.000042873 0.000623243 -0.001212356 -0.000886033 0.000135732 0.000902188 -0.000099645 0.000501359 0.000425288 0.000200845 0.000557866 -0.000015996 0.000134252 0.000736597 -0.000382916 -0.001237797 -0.003448651 0.000797425 0.001123266 -0.000349169 -0.000477416 -0.000223873 -0.000337306 -0.000464555 -0.000277633 -0.000003615 -0.000054439 0.000111092 -0.000077009 0.000019443 -0.000005758 -0.000081378 -0.000081691 0.000144601 -0.000024301 -0.000090309 0.000001607 -0.000110498 -0.000046672 0.000365020 -0.000251204 0.000166387 0.000109827 0.000250691 0.000118892 0.000224503 0.000117252 0.000110451 -0.000014533 0.000182831 0.000163677 -0.000004791 -0.000000505 0.000115820 0.000097821 0.000104756 0.000132263 0.000000703 0.000113425 -0.000008163 0.000085891 0.000163261 0.000112188 -0.000006702 130.0804 AuxInfo=1/0/N:10,9,7,6,5,4,8,3,2,1/CRV:7.3,9.1/rA:23OO1NCCCCC3CCHHHHHHHHHHHHH/rB:;;s1;s1;s3s4;s5;s2s3s7;s4;s5;s4;s5;s6;s6;s7;s7;s3;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000283943 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:10,9,7,6,5,4,8,3,2,1/CRV:7.3,9.1/rA:23OO1NCCCCC3CCHHHHHHHHHHHHH/rB:;;s1;s1;s3s4;s5;s2s3s7;s4;s5;s4;s5;s6;s6;s7;s7;s3;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28620.inp" -scrdir="/scratch/" chk=000283943-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000283943 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 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| 0.003521 0.000625 0.039075 0.011902 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.383166e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 568.0483075979 126 292 126 39 39 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 0 130.0804 AuxInfo=1/0/N:10,9,7,6,5,4,8,3,2,1/CRV:7.3,9.1/rA:23OO1NCCCCC3CCHHHHHHHHHHHHH/rB:;;s1;s1;s3s4;s5;s2s3s7;s4;s5;s4;s5;s6;s6;s7;s7;s3;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.484588 0.000000 3.200378 2.312381 0.000000 1.476454 4.402602 2.540396 0.000000 1.481970 3.572869 3.118734 2.502809 0.000000 2.506104 3.696131 1.472136 1.550023 3.117387 0.000000 2.522171 2.457320 2.484765 3.145293 1.555104 2.954793 0.000000 3.294023 1.271429 1.385242 3.224731 2.597873 2.550929 1.530944 0.000000 2.392522 5.896938 3.862244 1.533139 3.770443 2.549694 4.535119 4.703304 0.000000 2.394238 4.729489 4.603823 3.764337 1.533353 4.517801 2.552793 3.913269 4.731793 0.000000 2.121348 4.287501 2.667913 1.113913 2.698431 2.176302 3.466286 3.297948 2.188817 4.015752 0.000000 2.120055 3.460774 3.196709 2.689490 1.113460 3.424478 2.190624 2.706878 4.021249 2.180556 2.404160 0.000000 3.422055 4.394563 2.086888 2.171320 4.164617 1.104845 4.029345 3.403496 2.660574 5.571360 2.611422 4.348900 0.000000 2.631926 4.082023 2.138615 2.164948 3.314580 1.109101 2.951389 2.899948 2.866762 4.502153 3.070649 3.929563 1.783931 0.000000 3.435521 2.511483 3.362930 4.194502 2.184858 4.030925 1.102471 2.117091 5.588372 2.660848 4.402644 2.651461 5.084656 4.001518 0.000000 2.620370 3.178521 2.798873 3.297523 2.165961 2.912538 1.107947 2.185079 4.467351 2.900223 3.926400 3.072381 3.967086 2.493583 1.791732 0.000000 4.146829 2.471170 1.023418 3.286182 4.057234 2.161504 3.396368 2.036847 4.480571 5.556913 3.214688 3.965585 2.301447 2.894011 4.148053 3.747186 0.000000 3.374507 6.277473 4.107055 2.186444 4.638769 2.843925 5.284935 5.166882 1.105121 5.728219 2.518244 4.732812 2.513033 3.336023 6.358603 5.266573 4.495495 0.000000 2.577196 6.531357 4.688705 2.169508 3.933931 3.501900 5.003317 5.358899 1.102081 4.632630 2.544680 4.099978 3.712307 3.820076 5.974064 5.022447 5.345542 1.793396 0.000000 2.683061 6.271917 4.215518 2.183561 4.125955 2.778307 4.711100 5.024684 1.104765 4.940721 3.109203 4.628060 2.903857 2.657973 5.765463 4.378298 4.895078 1.795992 1.785653 0.000000 3.374548 4.664212 5.060181 4.631399 2.180982 5.254683 2.826327 4.118460 5.729924 1.104422 4.730857 2.515155 6.326204 5.289172 2.495428 3.357999 5.943381 6.678686 5.645126 5.992578 0.000000 2.674356 5.169678 4.938033 4.117198 2.181017 4.706106 2.785469 4.284523 4.925217 1.104493 4.620997 3.101544 5.766652 4.424192 2.897426 2.705198 5.940838 5.981685 4.893948 4.884933 1.794345 0.000000 2.590857 5.594524 5.257111 3.929655 2.174293 4.990781 3.509688 4.743231 4.646411 1.102673 4.085120 2.527049 5.960573 5.062887 3.715049 3.855088 6.187264 5.648012 4.292403 4.936692 1.794562 1.788842 0.000000 C7H13NO2 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 0 130.0804 AuxInfo=1/0/N:10,9,7,6,5,4,8,3,2,1/CRV:7.3,9.1/rA:23OO1NCCCCC3CCHHHHHHHHHHHHH/rB:;;s1;s1;s3s4;s5;s2s3s7;s4;s5;s4;s5;s6;s6;s7;s7;s3;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6185391 1.1759220 0.7269005 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= 3741 NPrTT= 18777 LenC2= 3628 LenP2D= 12924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.07D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -478.886245331374 -478.818144769022 0.068100562352 -479.032103914159 -0.213959145137 -479.063981180675 -0.031877266516 -479.133698188126 -0.069717007450 -479.139181188024 -0.005482999898 -479.139606096256 -0.000424908233 -479.139650358303 -0.000044262047 -479.139652340091 -0.000001981788 -479.139773396111 -0.000121056020 -479.139773594850 -0.000000198739 -479.139773516409 0.000000078441 -479.139773615148 -0.000000098739 -479.139773618281 -0.000000003132 -479.139773618510 -0.000000000230 -479.139773618551 -0.000000000040 -479.139773618529 0.000000000022 -479.139773619 17 4.768224772540e+02 -2.254747794869e+03 7.307372363990e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 402653184 MDV= 370573236 LenX= 370573236 LenY= 370556919 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= 8001 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33091375. 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= 8001 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= 4.71D-15 1.39D-09 XBig12= 1.25D+02 5.63D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.71D-15 1.39D-09 XBig12= 7.00D+01 2.05D+00. 69 vectors produced by pass 2 Test12= 4.71D-15 1.39D-09 XBig12= 1.24D-01 3.14D-02. 69 vectors produced by pass 3 Test12= 4.71D-15 1.39D-09 XBig12= 5.59D-05 7.57D-04. 33 vectors produced by pass 4 Test12= 4.71D-15 1.39D-09 XBig12= 4.32D-09 1.11D-05. 3 vectors produced by pass 5 Test12= 4.71D-15 1.39D-09 XBig12= 3.65D-13 1.01D-07. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 312 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.196 -5.551 92.225 3.085 1.441 66.532 171.935 -10.418 135.597 14.761 4.669 112.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT669.700S 2018-03-26T19:23:06.000+02:00 -18.76240 -18.72644 -14.02614 -9.99729 -9.95999 -9.95888 -9.94762 -9.90501 -9.89480 -9.88772 -0.94159 -0.93106 -0.84310 -0.73671 -0.68964 -0.65140 -0.63416 -0.56002 -0.52878 -0.52271 -0.46577 -0.45493 -0.44174 -0.40667 -0.38667 -0.38062 -0.36785 -0.36262 -0.35256 -0.34697 -0.33670 -0.32801 -0.31755 -0.30932 -0.30499 -0.26590 -0.22070 -0.20737 -0.19394 -0.02386 0.04634 0.06315 0.08215 0.09030 0.09903 0.10790 0.11361 0.12458 0.12767 0.13735 0.14613 0.16429 0.16657 0.17675 0.17716 0.18577 0.19617 0.19822 0.21006 0.22479 0.23276 0.24348 0.26202 0.27161 0.28239 0.29181 0.30024 0.31917 0.32192 0.33383 0.34316 0.35926 0.37172 0.37522 0.39071 0.40247 0.41115 0.43531 0.45652 0.47375 0.49353 0.51160 0.52774 0.59140 0.65560 0.68808 0.69975 0.74685 0.80346 0.80913 0.83663 0.85262 0.86823 0.87680 0.89263 0.91036 0.96560 0.98509 1.01172 1.02602 1.03690 1.07042 1.07484 1.09322 1.09689 1.11489 1.14475 1.16372 1.17469 1.25941 1.28260 1.31736 1.39781 1.49500 1.66942 1.73949 22.39420 22.47861 22.53967 22.59538 22.62066 22.64086 22.66283 31.47251 41.53615 41.55715 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 O N C C C C C C C H H H H H H H H H H H H H -0.278646 -0.269095 -0.317037 0.045134 0.028048 -0.395365 -0.462488 0.122567 -0.716218 -0.715803 0.196644 0.195535 0.217182 0.229636 0.236569 0.224984 0.319560 0.202171 0.242974 0.223442 0.210336 0.223129 0.236744 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.278646 -0.269095 0.002522 0.241778 0.223583 0.051452 -0.000935 0.122567 -0.047632 -0.045594 0.00000 1.36723723e+00 -3.44481116e-01 1.30068869e-01 1.02196087e+02 -5.55069467e+00 9.22251676e+01 3.08543721e+00 1.44066373e+00 6.65319293e+01 -18.4669 -11.7929 -8.3399 -0.0004 -0.0004 0.0010 68.4594 124.9768 150.7100 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 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 68.3401 124.9746 150.6749 192.8046 201.4187 220.0289 264.2947 309.6585 314.4733 356.6875 432.3199 450.6794 474.1422 490.5175 564.0287 631.9037 692.3981 765.1652 811.6584 854.1871 898.7823 906.7911 923.1692 954.4646 1036.9191 1074.6805 1097.2699 1110.4793 1116.9498 1126.0169 1154.4266 1183.3086 1247.7131 1269.9202 1285.2387 1297.4737 1334.3170 1346.5911 1357.3568 1383.2975 1386.5572 1388.8438 1413.7653 1429.0930 1453.8976 1460.8795 1464.8201 1476.2239 1479.1380 1621.1763 2934.0206 2940.7309 2977.7511 2992.6491 2993.0633 2997.2919 3060.5717 3087.6136 3088.1429 3094.5181 3104.4714 3108.1350 3526.5182 4.1356 3.1689 2.8699 1.1449 1.3655 1.8645 2.1612 3.0178 3.1494 5.2942 3.0994 2.2213 2.4892 3.2993 1.8546 1.9135 3.7507 2.8783 3.2592 2.2670 1.6426 2.0704 1.8202 2.7050 1.9425 2.1897 2.8518 2.4274 2.2561 2.1581 2.1474 1.3107 1.2545 1.2841 1.3452 1.1920 1.4330 1.6619 1.4212 1.5772 1.2457 1.2760 1.7059 1.1395 1.1167 1.0482 1.1116 1.0481 1.0496 5.2038 1.0842 1.0840 1.0647 1.0366 1.0386 1.0606 1.0982 1.0988 1.0998 1.0992 1.0999 1.0993 1.0766 0.0114 0.0292 0.0384 0.0251 0.0326 0.0532 0.0889 0.1705 0.1835 0.3969 0.3413 0.2658 0.3297 0.4677 0.3476 0.4502 1.0594 0.9929 1.2650 0.9746 0.7818 1.0030 0.9140 1.4519 1.2305 1.4900 2.0230 1.7637 1.6583 1.6122 1.6861 1.0813 1.1507 1.2201 1.3092 1.1823 1.5032 1.7756 1.5428 1.7781 1.4110 1.4501 2.0089 1.3712 1.3907 1.3180 1.4053 1.3457 1.3530 8.0581 5.4993 5.5232 5.5625 5.4700 5.4821 5.6138 6.0610 6.1721 6.1795 6.2017 6.2457 6.2571 7.8882 2.8998 3.8532 3.2231 0.1656 0.5924 0.3710 0.8281 2.2709 0.2961 1.9744 3.6408 5.4328 11.1617 4.6741 55.3536 40.8537 29.6535 7.2755 1.3004 5.0945 0.9741 8.5357 2.4563 43.8551 7.0041 65.9669 16.3673 3.9413 30.8107 4.2270 7.7910 36.1554 4.2468 2.2200 10.5823 23.0816 19.7471 49.6325 16.9361 68.3377 10.3535 20.6037 11.6244 34.0261 9.7632 4.5635 28.7225 6.4170 12.3831 339.0179 17.2185 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