Gaussian 09 GINC-KIMIK2077 CBGUSER 000184498 EM64L-G09RevD.01 13-Oct-2017 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 197.53219999999993 0 1 AuxInfo=1/0/N:9,13,12,8,7,11,10,1,6,5,4,3,2/CRV:6.3,7.3,10.1,11.1/rA:25ClOOO1O1NCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s7;s2s4s6;s3s5;s1s11;s6;s7;s8;s8;s9;s9;s9;s6;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29320.inp" -scrdir="/scratch/" chk=000184498.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 000184498 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 35 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 2 0 0 0 0 0 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 11 12 12 13 13 13 12 7 10 8 11 10 11 10 13 20 8 9 14 15 16 17 18 19 12 21 22 23 24 25 1.7662 1.472 1.3881 1.4535 1.3865 1.2175 1.2024 1.3889 1.48 1.0199 1.5356 1.516 1.117 1.1078 1.1037 1.1003 1.0964 1.0985 1.5013 1.1211 1.1106 1.1079 1.1037 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 10 10 13 2 2 2 8 8 9 3 3 3 7 7 15 7 7 7 17 17 18 2 2 4 3 3 5 1 1 1 11 11 21 6 6 6 23 23 24 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 11 13 20 20 8 9 14 9 14 14 7 15 16 15 16 16 17 18 19 18 19 19 4 6 6 5 12 12 11 21 22 21 22 22 23 24 25 24 25 25 117.1635 117.5119 118.2327 118.4905 116.4204 107.0899 103.5491 108.5823 113.0502 110.8416 113.1967 106.5886 110.6289 103.1087 112.4727 113.1674 110.3953 110.7419 111.7165 111.9622 107.628 106.2627 108.2777 123.4226 108.2231 128.2265 122.6096 107.3034 130.0834 109.1482 109.7687 109.8043 108.3303 112.3567 107.3879 110.4942 112.4239 108.924 107.8397 107.8817 109.167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 11 11 11 8 8 13 13 20 20 10 10 10 20 20 20 2 2 2 9 9 9 14 14 14 2 2 2 8 8 8 14 14 14 3 3 3 5 5 5 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 7 7 7 10 10 8 8 8 11 11 10 10 10 10 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 8 9 14 4 6 7 15 16 5 12 2 4 2 4 23 24 25 23 24 25 3 15 16 3 15 16 3 15 16 17 18 19 17 18 19 17 18 19 1 21 22 1 21 22 94.5651 -145.7361 -25.1743 -0.8381 175.354 98.697 -23.8719 -141.906 18.207 -161.1609 163.4787 -20.5673 13.4771 -170.569 32.0549 -88.4789 150.3931 -177.3302 62.136 -58.9919 -98.3665 23.0363 148.9969 148.2309 -90.3663 35.5944 19.913 141.3158 -92.7236 58.0098 177.9697 -60.3884 173.5442 -66.4959 55.146 -59.3702 60.5897 -177.7684 -153.4722 87.042 -31.4256 27.2238 -92.262 149.2704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 150 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5222 LenP2D= 17341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.46D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00114 0.00434 0.00534 0.00797 0.00911 0.01186 0.01815 0.02565 0.02620 0.04143 0.04327 0.05513 0.05682 0.05777 0.05814 0.06095 0.06704 0.07129 0.07183 0.07593 0.07936 0.08263 0.11427 0.13851 0.15708 0.15855 0.15881 0.16006 0.16013 0.16104 0.16136 0.16269 0.16654 0.17793 0.19295 0.21937 0.22689 0.24667 0.24957 0.25174 0.25726 0.26533 0.26743 0.27488 0.30542 0.31377 0.31919 0.32035 0.32387 0.32747 0.32861 0.33025 0.33268 0.33333 0.33451 0.33690 0.33849 0.34067 0.34494 0.35038 0.38115 0.44366 0.47002 0.48193 0.49983 0.68121 0.94872 1.02831 RFO step: Lambda=-1.23505143D-08. 1 2 0.00073847 0.00000047 0.00000043 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3.51845 2.81862 2.67540 2.81027 2.65048 2.38398 2.35044 2.58943 2.76916 1.92810 2.90835 2.89650 2.09018 2.08758 2.08240 2.08304 2.08750 2.08744 2.87061 2.08209 2.07532 2.08086 2.08955 2.08803 2.04573 2.04990 2.13357 2.04334 2.10002 1.91850 1.84601 1.88816 1.95260 1.90448 1.95233 1.93240 1.91633 1.82062 1.93270 1.92666 1.93235 1.91879 1.92706 1.94040 1.89299 1.88797 1.89551 2.17376 1.89972 2.20966 2.17515 1.86478 2.24239 1.96034 1.87650 1.88202 1.87917 1.93795 1.92723 1.88592 1.94279 1.93608 1.89367 1.89957 1.90479 1.57263 -2.59974 -0.50535 0.06519 -3.08529 1.65019 -0.48921 -2.56048 0.20947 -2.89058 3.09889 -0.05181 0.07699 -3.07371 0.14367 -1.93397 2.22457 -3.12141 1.08413 -1.04051 -1.49775 0.63210 2.77835 2.74003 -1.41331 0.73294 0.57021 2.70005 -1.43688 0.97862 3.06657 -1.11153 3.06715 -1.12809 0.97700 -1.07319 1.01476 3.11985 -2.80382 1.41677 -0.69488 0.38144 -1.68116 2.49038 -0.00001 0.00001 0.00004 0.00000 0.00001 0.00003 0.00005 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00011 0.00005 -0.00005 0.00006 0.00006 0.00007 -0.00003 -0.00001 0.00001 0.00005 0.00007 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00005 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 0.00001 -0.00008 0.00006 0.00018 -0.00005 0.00003 -0.00014 0.00002 -0.00005 0.00015 0.00004 -0.00002 0.00002 -0.00014 -0.00004 0.00001 -0.00007 -0.00001 0.00004 0.00003 0.00001 -0.00005 0.00001 0.00004 -0.00007 0.00013 -0.00006 -0.00002 -0.00002 0.00002 -0.00007 0.00001 0.00008 -0.00005 -0.00003 0.00004 0.00002 0.00000 0.00003 -0.00043 -0.00052 -0.00058 0.00033 0.00025 -0.00017 -0.00031 -0.00028 -0.00006 -0.00003 0.00015 0.00007 0.00024 0.00016 -0.00092 -0.00089 -0.00093 -0.00102 -0.00099 -0.00103 -0.00023 -0.00007 -0.00020 -0.00020 -0.00004 -0.00018 -0.00007 0.00010 -0.00004 -0.00022 -0.00022 -0.00026 -0.00011 -0.00010 -0.00014 -0.00021 -0.00020 -0.00024 0.00147 0.00155 0.00149 0.00151 0.00158 0.00152 0.00004 0.00006 0.00004 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00006 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00004 0.00008 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00004 0.00001 -0.00004 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00004 0.00001 0.00020 0.00019 -0.00023 -0.00015 -0.00015 0.00017 0.00020 -0.00008 -0.00010 0.00015 0.00013 0.00011 0.00010 0.00012 -0.00012 -0.00013 -0.00012 -0.00003 -0.00010 -0.00006 -0.00005 -0.00012 -0.00008 0.00000 -0.00007 -0.00003 -0.00029 -0.00031 -0.00029 -0.00027 -0.00029 -0.00027 -0.00030 -0.00032 -0.00030 0.00041 0.00042 0.00044 0.00044 0.00045 0.00046 -0.00004 -0.00004 0.00009 -0.00004 0.00003 0.00005 0.00008 -0.00005 0.00002 0.00001 0.00003 0.00006 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00009 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00004 -0.00002 0.00000 -0.00007 0.00004 0.00019 -0.00003 0.00005 -0.00014 0.00003 -0.00008 0.00014 0.00001 -0.00003 -0.00003 -0.00006 -0.00003 -0.00002 -0.00007 0.00002 0.00003 0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00005 0.00013 -0.00008 -0.00003 -0.00004 0.00003 -0.00003 0.00002 0.00004 -0.00004 -0.00004 0.00002 0.00003 0.00000 0.00003 -0.00040 -0.00048 -0.00057 0.00053 0.00044 -0.00040 -0.00046 -0.00042 0.00011 0.00017 0.00006 -0.00003 0.00039 0.00029 -0.00080 -0.00079 -0.00081 -0.00114 -0.00113 -0.00115 -0.00026 -0.00017 -0.00026 -0.00025 -0.00016 -0.00025 -0.00006 0.00002 -0.00007 -0.00051 -0.00052 -0.00055 -0.00038 -0.00039 -0.00041 -0.00051 -0.00052 -0.00054 0.00188 0.00196 0.00192 0.00195 0.00203 0.00199 3.51841 2.81858 2.67548 2.81023 2.65051 2.38402 2.35051 2.58938 2.76917 1.92811 2.90839 2.89656 2.09019 2.08758 2.08241 2.08303 2.08750 2.08743 2.87052 2.08210 2.07530 2.08086 2.08954 2.08802 2.04577 2.04988 2.13357 2.04327 2.10006 1.91869 1.84598 1.88821 1.95245 1.90450 1.95225 1.93254 1.91634 1.82059 1.93267 1.92660 1.93232 1.91876 1.92699 1.94042 1.89303 1.88800 1.89551 2.17373 1.89973 2.20969 2.17510 1.86491 2.24231 1.96031 1.87647 1.88206 1.87914 1.93797 1.92727 1.88588 1.94275 1.93610 1.89370 1.89957 1.90482 1.57224 -2.60022 -0.50592 0.06572 -3.08485 1.64979 -0.48968 -2.56090 0.20958 -2.89041 3.09896 -0.05184 0.07738 -3.07342 0.14287 -1.93476 2.22376 -3.12255 1.08301 -1.04166 -1.49801 0.63193 2.77809 2.73978 -1.41347 0.73268 0.57014 2.70008 -1.43695 0.97811 3.06604 -1.11208 3.06677 -1.12848 0.97658 -1.07369 1.01424 3.11930 -2.80194 1.41873 -0.69296 0.38339 -1.67913 2.49237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.004284 0.000738 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.488655e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 11 12 12 13 13 13 12 7 10 8 11 10 11 10 13 20 8 9 14 15 16 17 18 19 12 21 22 23 24 25 1.8619 1.4916 1.4158 1.4871 1.4026 1.2615 1.2438 1.3703 1.4654 1.0203 1.539 1.5328 1.1061 1.1047 1.102 1.1023 1.1047 1.1046 1.5191 1.1018 1.0982 1.1011 1.1057 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 7 8 10 10 13 2 2 2 8 8 9 3 3 3 7 7 15 7 7 7 17 17 18 2 2 4 3 3 5 1 1 1 11 11 21 6 6 6 23 23 24 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 11 13 20 20 8 9 14 9 14 14 7 15 16 15 16 16 17 18 19 18 19 19 4 6 6 5 12 12 11 21 22 21 22 22 23 24 25 24 25 25 117.2118 117.4506 122.2447 117.0749 120.3221 109.9217 105.7687 108.1835 111.8756 109.1184 111.8604 110.7182 109.7974 104.3139 110.7354 110.3895 110.7152 109.9384 110.4122 111.1766 108.4604 108.1725 108.6046 124.5475 108.8461 126.6043 124.6268 106.844 128.4795 112.319 107.5158 107.832 107.6685 111.0363 110.4222 108.0553 111.3138 110.9292 108.4996 108.8375 109.1366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 11 11 11 8 8 13 13 20 20 10 10 10 20 20 20 2 2 2 9 9 9 14 14 14 2 2 2 8 8 8 14 14 14 3 3 3 5 5 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 7 7 7 10 10 8 8 8 11 11 10 10 10 10 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 8 9 14 4 6 7 15 16 5 12 2 4 2 4 23 24 25 23 24 25 3 15 16 3 15 16 3 15 16 17 18 19 17 18 19 17 18 19 1 21 22 1 21 90.1053 -148.9542 -28.9546 3.735 -176.774 94.5492 -28.0299 -146.7046 12.002 -165.6179 177.5535 -2.9687 4.4114 -176.1108 8.2315 -110.8085 127.4585 -178.8437 62.1163 -59.6167 -85.8148 36.2164 159.1876 156.9919 -80.9768 41.9943 32.6704 154.7016 -82.3272 56.0709 175.7013 -63.686 175.7347 -64.635 55.9777 -61.489 58.1413 178.754 -160.647 81.1749 -39.8136 21.8549 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70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|24 H 1S|2S|25 H 1S|2S 0.74381 1.22406 0.97363 1.01225 1.08371 0.91760 1.79974 1.78906 1.79988 0.22766 0.22837 0.22749 0.88455 0.75023 0.88792 0.88745 0.66428 0.88624 1.13233 0.85936 0.94462 0.88969 1.18907 1.03571 1.22093 0.38827 0.21143 0.42558 1.13235 0.85932 0.94833 0.88248 1.20368 1.00960 1.22945 0.41767 0.15509 0.41485 1.13241 0.85929 0.96513 0.84262 1.13193 1.23100 1.06368 0.35090 0.41113 0.29522 1.13245 0.85920 0.97499 0.83560 1.03941 1.29180 1.08075 0.34517 0.41761 0.21634 1.15917 0.83120 0.82538 0.71194 1.07914 0.96377 1.06127 0.32701 0.13267 0.28322 1.17446 0.81404 0.75202 0.53224 0.79433 0.84035 0.91170 0.01986 0.00755 0.11634 1.17439 0.81409 0.74931 0.63356 0.85142 0.83273 0.91709 0.10113 0.13620 0.14255 1.17419 0.81431 0.72533 0.69862 0.92456 0.87470 0.93586 0.22424 0.13464 0.22969 1.17446 0.81427 0.80310 0.11237 0.83474 0.81833 0.84394 0.08266 0.07801 0.10692 1.17457 0.81393 0.81386 0.15324 0.75994 0.82655 0.88511 0.10820 0.03619 0.06158 1.17425 0.81414 0.72529 0.84049 0.95020 0.81162 0.91530 0.23966 0.11140 0.16172 1.17425 0.81445 0.73166 0.70035 0.95538 0.75871 0.97083 0.20923 0.07490 0.22975 0.50261 0.23268 0.50229 0.23721 0.51350 0.25816 0.50943 0.24924 0.51147 0.27080 0.51071 0.25944 0.49256 0.18630 0.49115 0.18514 0.50041 0.21288 0.50420 0.23201 0.51164 0.24883 0.51232 0.25882 -2.6297 -2.7987 0.0144 3.8404 -79.9469 -79.6573 -84.5987 -8.8462 -7.7585 -0.6882 1.4541 1.7436 -3.1977 -8.8462 -7.7585 -0.6882 -15.1634 -113.3558 -25.2661 -22.0888 -23.2250 4.8622 -1.4613 -33.2426 -7.3678 -13.0095 -1949.1949 -1890.9028 -301.5723 -334.3662 -0.4124 -320.7787 1.0397 36.1751 -20.0269 -647.3125 -356.2316 -365.8191 14.7346 22.2713 -86.2621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.53219999999993 AuxInfo=1/0/N:9,13,12,8,7,11,10,1,6,5,4,3,2/CRV:6.3,7.3,10.1,11.1/rA:25ClOOO1O1NCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s7;s2s4s6;s3s5;s1s11;s6;s7;s8;s8;s9;s9;s9;s6;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.877904 0.000000 4.007745 3.199800 0.000000 4.624903 2.370983 3.129141 0.000000 3.130821 3.343960 2.344528 3.432391 0.000000 5.574732 2.266127 4.533719 2.351738 3.704056 0.000000 6.022291 1.491550 2.489897 2.828900 3.630596 3.651029 0.000000 5.275527 2.481472 1.487133 3.492725 2.821017 4.376801 1.539035 0.000000 7.514752 2.411774 3.814441 4.186193 4.939143 4.623961 1.532764 2.544772 0.000000 5.145949 1.415759 3.387883 1.261545 3.222670 1.370268 2.482006 3.283143 3.670693 0.000000 2.814662 3.443329 1.402574 3.022759 1.243797 4.083990 3.328383 2.470188 4.760978 3.237375 0.000000 1.861883 4.549916 2.347233 3.298262 2.491159 4.793644 4.407658 3.736944 5.903577 3.968508 1.519059 0.000000 5.478850 3.668591 5.431868 2.913746 4.378703 1.465374 4.948615 5.577616 6.021141 2.483463 4.731263 5.062917 0.000000 5.931351 2.116078 2.543994 2.421924 4.056921 3.884372 1.106077 2.169588 2.198929 2.558307 3.461267 4.190248 4.992980 0.000000 5.295710 2.577172 2.131847 3.949873 2.421703 4.270807 2.189268 1.104701 2.980926 3.458491 2.575840 4.051202 5.497684 3.060568 0.000000 5.975736 3.413483 2.058199 4.421073 3.734156 5.438884 2.182814 1.101957 2.669561 4.306068 3.271148 4.395067 6.657460 2.663282 1.815454 0.000000 8.131662 2.613102 4.631162 4.284607 5.637574 4.552222 2.171806 3.496578 1.102299 3.728292 5.482296 6.528221 5.905845 2.548879 3.917941 3.725950 0.000000 7.939443 3.390299 4.020665 4.845430 5.540919 5.616916 2.179612 2.837645 1.104660 4.546132 5.185175 6.232454 6.972082 2.536149 3.462988 2.530114 1.790665 0.000000 7.811940 2.696807 4.221953 4.830803 4.967808 4.834119 2.189252 2.780424 1.104625 4.098390 5.030444 6.342625 6.290099 3.117960 2.811935 2.892521 1.787389 1.794176 0.000000 6.198516 2.333780 4.944102 3.221641 3.949297 1.020309 3.821671 4.521529 4.545789 2.047282 4.540286 5.467417 2.167492 4.297382 4.217449 5.552276 4.464616 5.612139 4.535192 0.000000 2.432156 4.330914 2.752964 2.579073 3.029614 4.331175 4.309762 4.026545 5.831367 3.493660 2.130130 1.101794 4.456281 3.896309 4.466767 4.765664 6.289198 6.214578 6.398932 5.148136 0.000000 2.434130 5.209385 2.473821 4.021382 3.287460 5.746933 4.767303 3.959375 6.181627 4.782076 2.170548 1.098212 6.087403 4.450626 4.427442 4.362560 6.875458 6.320811 6.678177 6.410985 1.806778 0.000000 5.052471 3.924746 5.213546 2.457180 4.463451 2.088072 4.977292 5.594292 6.179562 2.545131 4.542188 4.573178 1.101142 4.789675 5.700457 6.636949 6.081655 7.025127 6.614201 3.017628 3.794647 5.542473 0.000000 5.096645 4.248698 5.662266 3.594853 4.182025 2.132578 5.525071 5.897700 6.658486 3.162915 4.729365 5.040029 1.105743 5.676035 5.660277 6.998314 6.671887 7.614670 6.809508 2.581481 4.592385 6.122260 1.791047 0.000000 6.542673 4.317088 6.426198 3.732460 5.438189 2.127198 5.655953 6.455947 6.555884 3.252265 5.806366 6.138317 1.104937 5.687778 6.377938 7.515802 6.271630 7.540712 6.813664 2.561805 5.473437 7.145072 1.794187 1.801278 0.000000 0.8473763 0.4662838 0.3365398 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5221 LenP2D= 17301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.75D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1088.51153519661 -1088.43950868083 0.072026515783 -1088.70652366625 -0.267014985419 -1088.72682610910 -0.020302442852 -1088.80190558398 -0.075079474880 -1088.80555720120 -0.003651617217 -1088.80616726603 -0.000610064835 -1088.80628310107 -0.000115835031 -1088.80629102285 -0.000007921787 -1088.80621033931 0.000080683546 -1088.80621020996 0.000000129345 -1088.80621052488 -0.000000314914 -1088.80621057338 -0.000000048504 -1088.80621059623 -0.000000022854 -1088.80621059814 -0.000000001909 -1088.80621059818 -0.000000000040 -1088.80621059820 -0.000000000019 -1088.80621060 17 1.085390131362e+03 -4.494063900308e+03 1.356305007495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03462223e+00 -1.10109842e+00 5.67788145e-03 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 17 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.018789813 0.038061393 0.010852600 -0.008393914 -0.005078264 0.009598575 0.011904581 0.001188461 -0.014743535 0.029573093 0.030837731 -0.043929437 -0.020714394 0.023919678 0.060321995 0.012414881 0.018581856 -0.003621854 -0.002369198 -0.007182499 0.004563729 0.005450286 -0.010941570 -0.002945177 -0.004716369 -0.009197130 -0.004142107 -0.041049604 -0.018207040 0.040386572 0.016160179 -0.021960165 -0.049777325 -0.013753308 -0.017133301 -0.026835955 -0.006761190 -0.000395359 -0.005041073 0.002221663 -0.003934408 0.007351957 -0.002178540 -0.001833386 -0.002620669 -0.005250807 -0.002958100 0.001302700 -0.001326245 0.001508942 -0.002308011 0.004343457 -0.003034560 -0.002343459 0.001908045 0.000317630 0.004652698 0.000816176 -0.005644789 -0.001683763 0.006759719 -0.003595073 0.008231444 -0.004716944 0.000434584 0.007102682 -0.000516204 -0.005071501 0.003149284 0.001426655 0.000086572 0.002039817 -0.000021831 0.001230296 0.000438308 0.060321995 0.016473632 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1088.82409457925 -1088.82410679354 -0.000012214292 -1088.82410676044 0.000000033097 -1088.82410684602 -0.000000085576 -1088.82410686690 -0.000000020879 -1088.82410687117 -0.000000004268 -1088.82410687122 -0.000000000054 -1088.82410687121 0.000000000015 -1088.82410687122 -0.000000000012 -1088.82410687 9 1.084716201027e+03 -4.473076555237e+03 1.346314682120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.689036 -18.812978 -18.799911 -18.770618 -18.747851 -14.035438 -10.047834 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6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|24 H 1S|2S|25 H 1S|2S 0.74383 1.22403 0.97400 1.01229 1.08529 0.92334 1.80132 1.78679 1.79918 0.22785 0.22896 0.22787 0.90077 0.71608 0.87504 0.94221 0.66816 0.89462 1.13238 0.85934 0.94576 0.90244 1.19721 1.01204 1.21283 0.41166 0.21484 0.42633 1.13241 0.85928 0.95099 0.89549 1.21071 0.99062 1.21405 0.43334 0.16064 0.41082 1.13249 0.85923 0.96756 0.86368 1.11331 1.23254 1.04490 0.38432 0.43393 0.28838 1.13255 0.85912 0.97838 0.85953 1.03239 1.29044 1.05123 0.35302 0.43377 0.22984 1.15909 0.83129 0.82095 0.69069 1.11404 0.98003 1.03431 0.35832 0.13081 0.24657 1.17448 0.81407 0.75015 0.53246 0.80130 0.81893 0.91708 0.02423 0.00561 0.12884 1.17442 0.81410 0.74925 0.62849 0.86068 0.79226 0.93471 0.09076 0.10701 0.16073 1.17422 0.81433 0.72465 0.70368 0.92451 0.86441 0.93208 0.22248 0.13133 0.21808 1.17453 0.81429 0.80221 0.12222 0.81583 0.80509 0.84137 0.10412 0.08316 0.09729 1.17466 0.81395 0.81409 0.18784 0.74885 0.82155 0.85795 0.11673 0.02278 0.06791 1.17435 0.81411 0.72718 0.84453 0.96767 0.76666 0.89562 0.23548 0.10169 0.17271 1.17424 0.81446 0.73224 0.69869 0.95068 0.76880 0.97184 0.19753 0.07985 0.21922 0.50770 0.23477 0.50427 0.24300 0.51287 0.26360 0.50790 0.24842 0.50809 0.27751 0.50825 0.26568 0.49017 0.17979 0.49783 0.17484 0.50477 0.21041 0.50529 0.22831 0.51024 0.24875 0.51147 0.26121 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O O O N C C C C C C C H H H H H H H H H H H H -0.031641 -0.314832 -0.258343 -0.320334 -0.220259 -0.366114 0.032841 -0.312406 -0.709773 0.339884 0.373685 -0.700004 -0.607543 0.257525 0.252727 0.223526 0.243682 0.214392 0.226073 0.330041 0.327327 0.284814 0.266396 0.241011 0.227323 0.00000 -1.00416162e+00 -1.22339544e+00 -2.78180127e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5523 -3.1096 -0.0707 4.0235 -77.6790 -78.2663 -86.7699 -9.0787 -7.7022 -0.6693 3.2260 2.6388 -5.8648 -9.0787 -7.7022 -0.6693 -7.0465 -128.6120 -29.9872 -20.7419 -23.7647 -0.5356 2.3254 -35.9726 -11.5867 -14.2070 -1760.4783 -2090.7849 -309.1499 -335.5534 -17.1522 -333.2020 -18.8572 7.2220 -42.9458 -652.8667 -337.2072 -397.4186 2.5393 8.8284 -87.1067 0 -1088.8241069 4.251E-9 1.492E-5 2.3984835,1.9618692,-4.3603527,-6.7498068,-5.7263874,-0.4976453 C01 [X(C7H12Cl1N1O4)] -1.0041616 -1.2233954 -0.027818 @ -0.000004842 -0.000008775 0.000003378 -0.000013054 -0.000037142 -0.000003860 0.000008132 -0.000013690 0.000019853 0.000014212 0.000005530 -0.000031865 -0.000022794 0.000010467 0.000045763 -0.000008002 -0.000013734 -0.000026646 0.000009818 0.000016647 0.000007254 0.000000124 -0.000000595 0.000001485 -0.000005339 -0.000012035 0.000008728 -0.000023628 0.000039276 0.000030130 0.000023232 0.000015938 -0.000053974 -0.000000278 -0.000001942 0.000020983 -0.000004780 0.000017128 -0.000009871 0.000005292 -0.000008837 -0.000000579 -0.000004087 -0.000000121 0.000003695 0.000002684 -0.000002437 0.000009642 0.000006180 0.000002353 0.000000587 0.000005881 0.000003394 0.000001883 0.000002210 -0.000002307 -0.000001470 0.000005282 -0.000002072 -0.000002749 0.000003066 0.000004480 0.000006121 0.000002952 -0.000000624 0.000010245 0.000003101 -0.000003403 -0.000010772 -0.000005920 -0.000002320 -0.000011489 0.000000557 -0.000005178 -0.000016472 197.53219999999993 AuxInfo=1/0/N:9,13,12,8,7,11,10,1,6,5,4,3,2/CRV:6.3,7.3,10.1,11.1/rA:25ClOOO1O1NCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s7;s2s4s6;s3s5;s1s11;s6;s7;s8;s8;s9;s9;s9;s6;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000184498 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H12ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 197.53219999999993 0 1 AuxInfo=1/0/N:9,13,12,8,7,11,10,1,6,5,4,3,2/CRV:6.3,7.3,10.1,11.1/rA:25ClOOO1O1NCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s7;s2s4s6;s3s5;s1s11;s6;s7;s8;s8;s9;s9;s9;s6;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30194.inp" -scrdir="/scratch/" chk=000184498-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 000184498 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 35 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 2 0 0 0 0 0 0 0 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 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| 0.000240 0.000060 0.079245 0.028746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.292229e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 953.2215885710 162 372 162 55 55 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.53219999999993 AuxInfo=1/0/N:9,13,12,8,7,11,10,1,6,5,4,3,2/CRV:6.3,7.3,10.1,11.1/rA:25ClOOO1O1NCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s7;s2s4s6;s3s5;s1s11;s6;s7;s8;s8;s9;s9;s9;s6;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.877905 0.000000 4.007744 3.199800 0.000000 4.624903 2.370983 3.129140 0.000000 3.130820 3.343960 2.344528 3.432390 0.000000 5.574731 2.266127 4.533719 2.351738 3.704055 0.000000 6.022291 1.491550 2.489897 2.828900 3.630595 3.651028 0.000000 5.275528 2.481472 1.487134 3.492724 2.821018 4.376801 1.539034 0.000000 7.514753 2.411774 3.814441 4.186193 4.939143 4.623961 1.532764 2.544772 0.000000 5.145949 1.415759 3.387883 1.261545 3.222670 1.370268 2.482005 3.283143 3.670693 0.000000 2.814662 3.443330 1.402573 3.022760 1.243797 4.083990 3.328382 2.470189 4.760979 3.237375 0.000000 1.861883 4.549917 2.347233 3.298262 2.491159 4.793644 4.407658 3.736944 5.903578 3.968509 1.519059 0.000000 5.478849 3.668591 5.431867 2.913746 4.378703 1.465374 4.948614 5.577616 6.021141 2.483463 4.731263 5.062917 0.000000 5.931351 2.116079 2.543994 2.421924 4.056921 3.884372 1.106077 2.169587 2.198929 2.558308 3.461267 4.190248 4.992980 0.000000 5.295710 2.577172 2.131847 3.949872 2.421704 4.270806 2.189268 1.104701 2.980926 3.458491 2.575841 4.051203 5.497684 3.060568 0.000000 5.975735 3.413483 2.058199 4.421072 3.734156 5.438884 2.182815 1.101957 2.669561 4.306068 3.271147 4.395067 6.657460 2.663282 1.815453 0.000000 8.131662 2.613102 4.631162 4.284607 5.637574 4.552222 2.171806 3.496578 1.102299 3.728293 5.482296 6.528222 5.905846 2.548879 3.917941 3.725950 0.000000 7.939442 3.390299 4.020665 4.845429 5.540919 5.616916 2.179612 2.837644 1.104659 4.546132 5.185176 6.232455 6.972082 2.536149 3.462987 2.530115 1.790664 0.000000 7.811940 2.696808 4.221953 4.830803 4.967808 4.834119 2.189252 2.780423 1.104625 4.098390 5.030444 6.342625 6.290099 3.117960 2.811935 2.892521 1.787390 1.794176 0.000000 6.198515 2.333780 4.944102 3.221641 3.949297 1.020308 3.821671 4.521529 4.545790 2.047282 4.540286 5.467417 2.167491 4.297382 4.217450 5.552276 4.464617 5.612140 4.535193 0.000000 2.432155 4.330915 2.752964 2.579074 3.029614 4.331175 4.309762 4.026545 5.831368 3.493661 2.130129 1.101794 4.456281 3.896309 4.466766 4.765664 6.289198 6.214578 6.398932 5.148136 0.000000 2.434130 5.209386 2.473821 4.021383 3.287459 5.746933 4.767303 3.959376 6.181628 4.782077 2.170548 1.098212 6.087404 4.450626 4.427442 4.362560 6.875459 6.320811 6.678177 6.410985 1.806778 0.000000 5.052471 3.924746 5.213546 2.457180 4.463450 2.088073 4.977291 5.594292 6.179562 2.545130 4.542188 4.573178 1.101142 4.789675 5.700457 6.636949 6.081655 7.025127 6.614202 3.017627 3.794647 5.542474 0.000000 5.096645 4.248698 5.662266 3.594853 4.182024 2.132578 5.525071 5.897700 6.658486 3.162915 4.729365 5.040029 1.105743 5.676036 5.660277 6.998314 6.671888 7.614670 6.809509 2.581480 4.592386 6.122261 1.791048 0.000000 6.542673 4.317088 6.426198 3.732460 5.438189 2.127199 5.655952 6.455947 6.555885 3.252265 5.806367 6.138317 1.104938 5.687779 6.377938 7.515803 6.271631 7.540712 6.813665 2.561805 5.473437 7.145072 1.794186 1.801278 0.000000 C7H12ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.53219999999993 AuxInfo=1/0/N:9,13,12,8,7,11,10,1,6,5,4,3,2/CRV:6.3,7.3,10.1,11.1/rA:25ClOOO1O1NCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s7;s2s4s6;s3s5;s1s11;s6;s7;s8;s8;s9;s9;s9;s6;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8473765 0.4662837 0.3365398 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= 5671 NPrTT= 28274 LenC2= 5221 LenP2D= 17301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.75D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1088.52328384976 -1088.37711576292 0.146168086841 -1088.69968465310 -0.322568890179 -1088.74752686067 -0.047842207568 -1088.81797547808 -0.070448617411 -1088.82269428953 -0.004718811450 -1088.82404223053 -0.001347940994 -1088.82417199847 -0.000129767945 -1088.82418772835 -0.000015729876 -1088.82407361777 0.000114110576 -1088.82407346827 0.000000149496 -1088.82407395123 -0.000000482951 -1088.82407401526 -0.000000064033 -1088.82407403543 -0.000000020170 -1088.82407403796 -0.000000002536 -1088.82407403801 -0.000000000045 -1088.82407403805 -0.000000000038 -1088.82407403806 -0.000000000011 -1088.82407404 18 1.084716446592e+03 -4.473076872500e+03 1.346314763299e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339001. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.54D-15 1.28D-09 XBig12= 1.09D+02 5.10D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.54D-15 1.28D-09 XBig12= 3.50D+01 1.66D+00. 75 vectors produced by pass 2 Test12= 7.54D-15 1.28D-09 XBig12= 1.40D-01 5.26D-02. 75 vectors produced by pass 3 Test12= 7.54D-15 1.28D-09 XBig12= 5.99D-05 7.77D-04. 51 vectors produced by pass 4 Test12= 7.54D-15 1.28D-09 XBig12= 7.04D-09 7.30D-06. 5 vectors produced by pass 5 Test12= 7.54D-15 1.28D-09 XBig12= 5.63D-13 7.28D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 356 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.850 17.684 108.687 -1.129 9.245 83.565 171.092 27.924 167.134 -6.603 35.926 171.386 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1000S 2017-10-13T22:42:55.000+02:00 -100.68903 -18.81298 -18.79990 -18.77060 -18.74786 -14.03544 -10.04783 -10.04084 -9.97529 -9.96669 -9.96272 -9.93323 -9.90601 -9.16764 -6.99405 -6.97937 -6.97924 -1.01750 -1.00457 -0.94283 -0.92698 -0.85616 -0.77571 -0.73741 -0.67881 -0.65285 -0.62588 -0.57088 -0.53672 -0.51542 -0.50618 -0.45993 -0.44931 -0.43473 -0.42581 -0.41846 -0.40703 -0.39594 -0.38810 -0.37335 -0.36779 -0.36058 -0.35744 -0.35221 -0.34896 -0.33596 -0.31768 -0.29941 -0.27347 -0.25433 -0.25087 -0.24742 -0.23752 -0.23204 -0.22267 -0.05790 -0.02200 -0.00806 0.04034 0.05199 0.07024 0.08329 0.09629 0.10379 0.10524 0.11637 0.12276 0.14058 0.14333 0.15325 0.16115 0.16313 0.16985 0.17247 0.17902 0.18576 0.18698 0.21773 0.22568 0.22981 0.25172 0.25488 0.26830 0.27642 0.28576 0.29359 0.30764 0.31029 0.32020 0.33789 0.35027 0.35372 0.37052 0.37967 0.38863 0.39878 0.43716 0.46099 0.47118 0.47780 0.50909 0.51012 0.55588 0.56100 0.58870 0.60848 0.62442 0.64729 0.66808 0.71677 0.73535 0.74362 0.75665 0.78869 0.80486 0.84382 0.85435 0.86287 0.86386 0.88583 0.89389 0.92126 0.92796 0.95124 0.95777 0.98344 1.03449 1.03866 1.05500 1.06286 1.07759 1.07925 1.09461 1.11136 1.11569 1.17582 1.21165 1.25069 1.28627 1.33793 1.40555 1.65649 1.66809 1.71566 1.78175 5.90274 5.91056 5.92035 8.65637 22.34777 22.40005 22.45530 22.54077 22.57448 22.58707 22.61759 31.46757 41.49650 41.52676 41.52917 41.55681 217.52918 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O O O N C C C C C C C H H H H H H H H H H H H -0.031718 -0.314903 -0.258448 -0.320380 -0.220362 -0.366149 0.033065 -0.312444 -0.709784 0.339908 0.373955 -0.699924 -0.607446 0.257454 0.252707 0.223534 0.243675 0.214377 0.226056 0.330054 0.327312 0.284795 0.266381 0.240978 0.227308 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O O O N C C C C C C C -0.031718 -0.314903 -0.258448 -0.320380 -0.220362 -0.036095 0.290519 0.163796 -0.025676 0.339908 0.373955 -0.087817 0.127221 0.00000 -1.58260865e+00 -2.53457744e-02 -2.79241807e-02 1.18849795e+02 1.76836057e+01 1.08686560e+02 -1.12884213e+00 9.24455469e+00 8.35652181e+01 -7.6444 -4.1606 -0.0013 0.0011 0.0021 2.9646 20.4393 44.0471 48.9659 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3591 43.9882 48.9330 77.8668 84.0808 94.4128 98.7630 144.0826 166.2241 176.6458 202.4843 230.7666 263.3682 289.8098 312.3613 358.2776 413.6673 472.1453 496.9645 536.9748 588.1564 639.5394 668.6152 695.0630 731.5520 805.0402 825.2645 881.6907 911.6522 924.9106 937.3314 977.6908 1077.7244 1091.4910 1110.7318 1126.4683 1127.0665 1140.6502 1146.8142 1166.5761 1210.2022 1242.4742 1285.5372 1291.5903 1332.0527 1364.0211 1395.0540 1422.5017 1429.9853 1436.1695 1462.5541 1464.8854 1478.8496 1482.9408 1519.4608 1668.9892 1679.8176 2984.5190 2995.5664 3027.4335 3035.6139 3058.9181 3064.3809 3091.6642 3107.5287 3111.0136 3116.9615 3146.4999 3575.9705 6.5806 3.8642 5.3799 3.0649 2.9613 2.8553 2.0014 3.7967 3.9097 3.9371 1.3166 3.1819 4.6017 4.5076 4.0504 4.1336 2.9647 3.1141 4.5140 3.4924 1.1483 5.5675 4.7132 11.7358 6.2467 3.2975 5.4104 2.4052 2.1390 2.3447 1.8613 4.3096 2.7700 3.0006 3.3475 1.3832 2.1137 1.9787 1.7129 1.2833 2.1627 1.1379 1.3294 1.4367 1.2391 1.3803 1.2206 1.0858 1.1661 1.0900 1.2278 1.0733 1.0478 1.0499 1.4820 9.3439 9.7882 1.0354 1.0363 1.0662 1.0774 1.0579 1.1026 1.1001 1.1013 1.1052 1.0984 1.1064 1.0772 0.0016 0.0044 0.0076 0.0109 0.0123 0.0150 0.0115 0.0464 0.0636 0.0724 0.0318 0.0998 0.1881 0.2231 0.2328 0.3126 0.2989 0.4090 0.6568 0.5933 0.2340 1.3417 1.2414 3.3405 1.9697 1.2591 2.1710 1.1016 1.0474 1.1818 0.9635 2.4271 1.8956 2.1062 2.4333 1.0341 1.5819 1.5168 1.3273 1.0290 1.8662 1.0350 1.2944 1.4121 1.2954 1.5130 1.3996 1.2945 1.4049 1.3247 1.5474 1.3570 1.3502 1.3604 2.0159 15.3350 16.2733 5.4339 5.4787 5.7576 5.8497 5.8322 6.1005 6.1951 6.2661 6.3023 6.2873 6.4537 8.1155 2.6395 1.3996 5.7981 0.5823 2.4857 7.0243 8.4798 5.2599 2.2700 2.0454 0.1076 3.2242 7.5644 9.7981 18.4916 8.3565 9.3508 3.2237 0.2769 12.4649 121.7510 8.9279 7.6665 31.4793 33.4229 7.4086 9.8025 22.9872 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