Gaussian 09 GINC-KIMIK2024 CBGUSER 000251335 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:12,17,10,11,15,16,7,8,13,14,4,6,3,5,9,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3/rA:33OOCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s2s4;s5;s5;s2;s7;s8;s10s11;s9;s9;s13;s14;s15s16;s3;s3;s4;s4;s6;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3481.inp" -scrdir="/scratch/" chk=000251335.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251335 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 3 4 6 9 5 18 19 6 20 21 7 8 22 23 10 24 11 25 13 14 12 26 12 27 28 15 29 16 30 17 31 17 32 33 1.451 1.4476 1.4595 1.3777 1.5053 1.1055 1.1073 1.5284 1.1024 1.1081 1.4032 1.4013 1.1013 1.1076 1.3972 1.0875 1.3975 1.0918 1.3995 1.4111 1.399 1.0886 1.3984 1.0887 1.0879 1.4006 1.0836 1.3904 1.0865 1.3953 1.0901 1.4039 1.0901 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 3 6 1 1 1 5 5 18 1 1 1 6 6 20 3 3 7 2 2 2 4 4 22 5 5 10 5 5 11 2 2 13 7 7 12 8 8 12 10 10 11 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 9 5 18 19 18 19 19 6 20 21 20 21 21 7 8 8 4 22 23 22 23 23 10 24 24 11 25 25 13 14 14 12 26 26 12 27 27 11 28 28 15 29 29 16 30 30 17 31 31 17 32 32 16 33 33 113.1907 118.1123 105.9291 108.6986 108.8671 112.2264 111.0443 109.9252 103.1267 109.0554 110.3759 112.9589 111.0009 110.1075 119.2009 120.7802 120.0111 102.7658 108.6692 109.6024 113.4117 111.1376 110.8892 119.7738 120.4346 119.7915 119.9099 119.3603 120.7282 125.4089 112.573 122.0178 120.2449 119.8159 119.9391 120.1578 119.8176 120.0246 119.9017 120.0264 120.0719 118.14 121.9264 119.9334 118.4179 119.5892 121.9928 120.8703 119.2146 119.9151 120.5974 119.7048 119.6978 119.9566 120.2143 119.8292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 4 4 4 3 3 3 9 9 9 6 6 1 1 18 18 19 19 1 1 1 20 20 20 21 21 21 3 3 8 8 3 3 7 7 5 5 24 24 5 5 25 25 2 2 14 14 2 2 13 13 7 7 26 26 8 8 27 27 9 9 29 29 9 9 30 30 13 13 31 31 14 14 32 32 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 4 4 4 6 6 6 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 18 19 6 20 21 4 22 23 13 14 7 8 7 8 7 8 2 22 23 2 22 23 2 22 23 10 24 10 24 11 25 11 25 12 26 12 26 12 27 12 27 15 29 15 29 16 30 16 30 11 28 11 28 10 28 10 28 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 33 -179.255 59.9552 -59.7721 173.0799 -66.6348 54.4483 176.3734 -63.19 58.1322 0.3409 -179.8422 -158.5399 22.4792 -40.0648 140.9543 83.4173 -95.5635 -132.1374 110.7488 -14.9821 110.29 -6.8238 -132.5547 -13.9421 -131.0559 103.2132 -178.8125 1.2112 0.1764 -179.7999 179.0509 -1.4021 0.0783 179.6252 -0.2439 179.8688 179.7325 -0.1547 -0.2667 179.8085 -179.8074 0.2678 179.818 -0.3589 0.0174 179.8405 -179.8318 0.2697 -0.0078 -179.9062 0.0565 -179.896 179.9436 -0.0089 0.1998 -179.8477 -179.8756 0.0769 -0.0424 179.9515 -179.8691 0.1248 0.0227 -179.9588 179.9186 -0.0629 0.0579 -179.9917 -179.9359 0.0145 -0.0478 -179.9983 179.9337 -0.0169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 7572 LenP2D= 24405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.40D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00359 0.00727 0.00925 0.01020 0.01521 0.01826 0.02017 0.02056 0.02074 0.02085 0.02086 0.02092 0.02099 0.02104 0.02105 0.02108 0.02113 0.02116 0.02117 0.02117 0.02129 0.02150 0.02392 0.05514 0.05555 0.05742 0.05995 0.06312 0.07300 0.10795 0.11085 0.11560 0.13408 0.13657 0.14186 0.15581 0.15995 0.15998 0.16000 0.16000 0.16000 0.16010 0.16023 0.16035 0.16075 0.21920 0.21994 0.22000 0.22016 0.22106 0.22288 0.23223 0.23343 0.23741 0.24929 0.25188 0.28027 0.28825 0.30926 0.32379 0.32813 0.32863 0.33029 0.33400 0.33508 0.33605 0.34660 0.34801 0.34827 0.34965 0.35000 0.35067 0.35135 0.35237 0.35432 0.35617 0.36981 0.38064 0.40417 0.41168 0.41660 0.41925 0.42623 0.43785 0.45356 0.45533 0.45864 0.45947 0.46002 0.46931 0.47320 0.48767 RFO step: Lambda=-8.22093256D-07. 1 2 3 0.00249787 0.00000250 0.00000000 0.00000132 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.76730 2.76623 2.77710 2.65602 2.87051 2.10347 2.10676 2.88716 2.09911 2.09932 2.67945 2.67408 2.09308 2.09357 2.66883 2.07486 2.67245 2.06636 2.67780 2.67893 2.67378 2.07101 2.67125 2.07139 2.07091 2.67421 2.06747 2.66123 2.06843 2.66763 2.07110 2.67880 2.07077 2.06922 1.95716 2.05349 1.91388 1.91860 1.90795 1.92501 1.92322 1.87480 1.84687 1.93747 1.93695 1.92338 1.92492 1.89435 2.08354 2.11799 2.08146 1.84414 1.93235 1.93133 1.92541 1.92472 1.90549 2.10355 2.09192 2.08771 2.09794 2.07389 2.11131 2.16973 2.01216 2.10130 2.09559 2.09170 2.09589 2.10136 2.08872 2.09311 2.08645 2.09733 2.09939 2.08019 2.11583 2.08717 2.08886 2.07128 2.12305 2.10973 2.07878 2.09468 2.10393 2.08427 2.09498 2.08237 2.10084 2.09998 -3.08722 1.07683 -0.97702 -3.11423 -1.02758 1.08075 3.13399 -1.06452 1.05066 0.00005 3.14154 -2.90051 0.26267 -0.78523 2.37796 1.28174 -1.83826 -3.13749 1.05644 -1.04980 1.04981 -1.03945 3.13749 -1.04138 -3.13064 1.04630 -3.11340 0.03077 0.00705 -3.13196 3.11696 -0.03569 -0.00306 3.12747 -0.00515 -3.14122 3.13387 -0.00220 -0.00283 3.13762 -3.13313 0.00733 -3.14038 0.00140 0.00131 -3.14009 3.14061 -0.00048 -0.00108 3.14102 -0.00079 -3.13782 3.13527 -0.00176 0.00477 -3.14139 -3.13568 0.00134 -0.00056 3.14134 3.14085 -0.00043 0.00007 -3.14114 3.14115 -0.00007 -0.00043 -3.14147 3.14085 -0.00018 0.00068 -3.14147 -3.14129 -0.00026 -0.00008 0.00000 -0.00016 0.00039 -0.00010 0.00001 0.00001 -0.00015 -0.00002 -0.00002 -0.00005 0.00002 0.00003 0.00003 -0.00006 -0.00002 -0.00008 -0.00001 -0.00001 -0.00020 -0.00005 -0.00002 -0.00004 -0.00002 -0.00003 -0.00010 -0.00005 0.00011 -0.00004 0.00003 -0.00001 -0.00015 -0.00002 -0.00002 0.00012 0.00002 -0.00003 -0.00002 0.00003 0.00005 0.00000 -0.00002 -0.00003 0.00004 -0.00002 -0.00005 0.00006 -0.00001 0.00006 -0.00003 -0.00003 -0.00004 0.00005 0.00001 -0.00003 0.00006 -0.00004 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00005 -0.00004 0.00009 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00003 0.00002 -0.00005 0.00010 -0.00005 0.00001 0.00002 -0.00002 -0.00001 -0.00005 0.00006 0.00001 -0.00005 0.00004 0.00000 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 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 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00009 0.00012 -0.00024 0.00060 -0.00020 0.00006 0.00007 -0.00014 -0.00007 0.00004 -0.00006 0.00003 0.00002 0.00010 -0.00007 0.00000 -0.00008 0.00000 0.00002 -0.00036 -0.00008 -0.00002 -0.00006 -0.00001 -0.00002 -0.00020 -0.00005 0.00011 0.00003 0.00008 -0.00001 -0.00020 -0.00003 -0.00003 -0.00014 -0.00022 0.00002 0.00001 -0.00003 0.00032 0.00009 -0.00041 0.00022 -0.00020 -0.00015 0.00044 -0.00001 -0.00029 0.00030 -0.00018 -0.00013 0.00004 0.00003 0.00021 0.00044 -0.00012 -0.00057 0.00008 -0.00003 -0.00005 0.00006 -0.00008 0.00002 -0.00007 0.00004 0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00004 0.00001 0.00003 -0.00005 0.00007 -0.00002 0.00004 0.00022 -0.00026 0.00004 -0.00007 0.00003 -0.00003 -0.00023 0.00026 -0.00004 -0.00009 0.00013 0.00089 0.00047 0.00098 0.00251 0.00306 0.00246 0.00072 0.00128 0.00073 -0.00100 -0.00115 0.00027 0.00066 0.00051 0.00089 0.00025 0.00064 0.00339 0.00310 0.00359 0.00326 0.00296 0.00346 0.00334 0.00305 0.00354 0.00045 0.00062 0.00008 0.00024 -0.00047 -0.00056 -0.00009 -0.00018 0.00008 0.00003 -0.00009 -0.00013 -0.00004 -0.00003 0.00005 0.00006 -0.00005 -0.00003 0.00011 0.00013 0.00008 0.00003 -0.00007 -0.00011 -0.00021 -0.00022 -0.00016 -0.00017 0.00019 0.00020 0.00018 0.00019 -0.00003 -0.00003 -0.00005 -0.00005 -0.00006 0.00002 -0.00001 0.00007 -0.00010 -0.00003 -0.00009 -0.00002 0.00014 0.00007 0.00006 -0.00001 -0.00011 0.00001 -0.00025 0.00058 -0.00014 0.00002 0.00002 -0.00042 0.00002 -0.00006 -0.00002 0.00010 0.00013 0.00003 -0.00002 -0.00004 -0.00006 -0.00005 0.00002 -0.00026 -0.00002 -0.00001 0.00002 -0.00002 -0.00003 -0.00005 -0.00007 0.00027 -0.00010 0.00008 -0.00001 -0.00017 -0.00002 -0.00002 0.00050 0.00013 0.00004 -0.00015 0.00025 0.00005 -0.00009 -0.00010 -0.00016 0.00024 0.00004 -0.00053 0.00026 0.00013 0.00007 0.00002 -0.00008 0.00008 0.00021 0.00028 -0.00055 0.00030 -0.00030 0.00001 0.00011 -0.00012 0.00005 0.00001 -0.00007 -0.00023 -0.00012 0.00035 0.00007 -0.00008 0.00002 0.00001 -0.00004 0.00004 -0.00006 0.00002 0.00004 -0.00021 0.00012 0.00009 -0.00022 0.00047 -0.00025 0.00001 0.00015 -0.00016 0.00000 -0.00023 0.00023 0.00008 -0.00027 0.00019 -0.00200 -0.00200 -0.00193 -0.00150 -0.00209 -0.00173 -0.00125 -0.00175 -0.00180 0.00193 0.00251 -0.00338 -0.00385 -0.00351 -0.00398 -0.00366 -0.00413 -0.00120 -0.00120 -0.00066 -0.00111 -0.00111 -0.00058 -0.00111 -0.00111 -0.00057 -0.00047 -0.00037 0.00000 0.00010 0.00047 0.00070 0.00000 0.00022 -0.00004 0.00006 -0.00013 -0.00003 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0.00005 0.00008 -0.00014 -0.00003 -0.00046 0.00049 0.00003 -0.00036 0.00033 -0.00111 -0.00153 -0.00095 0.00101 0.00097 0.00073 -0.00053 -0.00047 -0.00108 0.00093 0.00136 -0.00310 -0.00320 -0.00300 -0.00309 -0.00341 -0.00350 0.00219 0.00190 0.00293 0.00215 0.00185 0.00289 0.00223 0.00194 0.00297 -0.00001 0.00024 0.00008 0.00033 0.00000 0.00014 -0.00010 0.00004 0.00003 0.00008 -0.00022 -0.00017 0.00000 0.00005 -0.00014 -0.00009 0.00018 0.00059 -0.00027 0.00015 -0.00019 -0.00034 0.00022 0.00007 -0.00013 -0.00035 -0.00018 -0.00041 0.00011 0.00034 0.00006 0.00029 -0.00003 0.00007 -0.00044 -0.00034 0.00013 -0.00023 0.00028 -0.00008 0.00037 -0.00004 0.00028 -0.00014 -0.00043 -0.00001 -0.00006 0.00036 2.76710 2.76636 2.77661 2.65720 2.87017 2.10355 2.10686 2.88659 2.09906 2.09930 2.67937 2.67420 2.09323 2.09370 2.66873 2.07483 2.67231 2.06631 2.67784 2.67831 2.67368 2.07097 2.67121 2.07135 2.07086 2.67396 2.06735 2.66161 2.06836 2.66779 2.07109 2.67843 2.07071 2.06917 1.95752 2.05340 1.91394 1.91846 1.90817 1.92538 1.92321 1.87428 1.84693 1.93752 1.93685 1.92330 1.92516 1.89419 2.08391 2.11783 2.08125 1.84426 1.93259 1.93181 1.92529 1.92490 1.90463 2.10365 2.09200 2.08754 2.09805 2.07382 2.11126 2.16943 2.01208 2.10168 2.09567 2.09160 2.09591 2.10139 2.08867 2.09313 2.08635 2.09736 2.09947 2.07993 2.11602 2.08724 2.08868 2.07197 2.12253 2.10978 2.07886 2.09454 2.10390 2.08381 2.09548 2.08240 2.10049 2.10030 -3.08833 1.07530 -0.97797 -3.11322 -1.02661 1.08148 3.13346 -1.06499 1.04959 0.00098 -3.14028 -2.90362 0.25948 -0.78823 2.37487 1.27833 -1.84176 -3.13530 1.05833 -1.04687 1.05195 -1.03760 3.14038 -1.03915 -3.12871 1.04927 -3.11341 0.03101 0.00713 -3.13163 3.11696 -0.03555 -0.00316 3.12751 -0.00512 -3.14114 3.13365 -0.00237 -0.00283 3.13767 -3.13327 0.00724 -3.14020 0.00199 0.00104 -3.13995 3.14042 -0.00082 -0.00086 3.14109 -0.00092 -3.13817 3.13509 -0.00216 0.00488 -3.14105 -3.13562 0.00163 -0.00059 3.14141 3.14042 -0.00077 0.00020 -3.14138 3.14143 -0.00015 -0.00006 -3.14151 3.14113 -0.00033 0.00025 -3.14148 -3.14135 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000390 0.000051 0.009862 0.002498 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.094398e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 3 4 6 9 5 18 19 6 20 21 7 8 22 23 10 24 11 25 13 14 12 26 12 27 28 15 29 16 30 17 31 17 32 33 1.4644 1.4638 1.4696 1.4055 1.519 1.1131 1.1148 1.5278 1.1108 1.1109 1.4179 1.4151 1.1076 1.1079 1.4123 1.098 1.4142 1.0935 1.417 1.4176 1.4149 1.0959 1.4136 1.0961 1.0959 1.4151 1.0941 1.4083 1.0946 1.4116 1.096 1.4176 1.0958 1.095 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 3 6 1 1 1 5 5 18 1 1 1 6 6 20 3 3 7 2 2 2 4 4 22 5 5 10 5 5 11 2 2 13 7 7 12 8 8 12 10 10 11 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 9 5 18 19 18 19 19 6 20 21 20 21 21 7 8 8 4 22 23 22 23 23 10 24 24 11 25 25 13 14 14 12 26 26 12 27 27 11 28 28 15 29 29 16 30 30 17 31 31 17 32 32 16 33 33 112.1369 117.6564 109.6574 109.9278 109.3173 110.2947 110.1925 107.418 105.818 111.0087 110.9793 110.2016 110.2895 108.5382 119.378 121.3517 119.2589 105.6617 110.7153 110.6573 110.3176 110.2784 109.1766 120.5246 119.8584 119.6169 120.2029 118.8251 120.9689 124.3166 115.288 120.3954 120.0682 119.8453 120.0857 120.3991 119.6747 119.9261 119.5449 120.1684 120.2862 119.186 121.2279 119.5861 119.6829 118.6756 121.6415 120.8786 119.1051 120.0163 120.5463 119.4199 120.0337 119.3108 120.3695 120.3197 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 4 4 4 3 3 3 9 9 9 6 6 1 1 18 18 19 19 1 1 1 20 20 20 21 21 21 3 3 8 8 3 3 7 7 5 5 24 24 5 5 25 25 2 2 14 14 2 2 13 13 7 7 26 26 8 8 27 27 9 9 29 29 9 9 30 30 13 13 31 31 14 14 32 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 4 4 4 6 6 6 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 18 19 6 20 21 4 22 23 13 14 7 8 7 8 7 8 2 22 23 2 22 23 2 22 23 10 24 10 24 11 25 11 25 12 26 12 26 12 27 12 27 15 29 15 29 16 30 16 30 11 28 11 28 10 28 10 28 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 -176.8845 61.6976 -55.9793 -178.4321 -58.876 61.9222 179.5642 -60.9924 60.1986 0.0026 -180.0028 -166.1872 15.05 -44.9902 136.2471 73.4383 -105.3245 -179.7649 60.5294 -60.1493 60.1496 -59.5562 179.7652 -59.6669 -179.3727 59.9486 -178.3848 1.763 0.4042 -179.4481 178.5887 -2.0448 -0.1755 179.191 -0.295 -179.9788 179.5576 -0.1263 -0.1624 179.7724 -179.5152 0.4197 -179.9305 0.0802 0.0752 -179.9141 179.9435 -0.0278 -0.0617 179.967 -0.0454 -179.7838 179.6377 -0.1007 0.2734 -179.9885 -179.6613 0.0768 -0.0319 179.9857 179.9577 -0.0248 0.0041 -179.9743 179.9745 -0.0039 -0.0247 -179.9928 179.9576 -0.0105 0.0388 -179.9931 -179.9829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:12,17,10,11,15,16,7,8,13,14,4,6,3,5,9,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3/rA:33OOCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s2s4;s5;s5;s2;s7;s8;s10s11;s9;s9;s13;s14;s15s16;s3;s3;s4;s4;s6;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.384871 0.000000 1.450986 4.540921 0.000000 1.447602 2.334979 2.419750 0.000000 2.360081 5.642931 1.505251 3.693581 0.000000 2.331666 1.459501 3.678945 1.528444 4.667936 0.000000 3.650477 6.953375 2.509093 4.878237 1.403167 5.979793 0.000000 2.675682 5.654491 2.527489 4.107078 1.401280 4.660021 2.428858 0.000000 4.550400 1.377663 5.798749 3.646768 6.769023 2.433719 8.127040 6.571917 0.000000 4.754560 8.053764 3.794804 6.090674 2.422465 7.039320 1.397250 2.797887 9.137992 0.000000 4.057089 6.967505 3.807915 5.494608 2.422690 5.962465 2.799933 1.397472 7.792501 2.421424 0.000000 4.919223 8.062636 4.303773 6.350174 2.798737 7.034668 2.424628 2.423202 8.993968 1.399025 1.398381 0.000000 5.026955 2.467917 6.412820 4.356276 7.190645 2.879988 8.574749 6.786724 1.399458 9.463314 7.884842 9.161283 0.000000 5.622082 2.319845 6.721675 4.628736 7.762872 3.675121 9.090735 7.625185 1.411114 10.135850 8.850561 10.031865 2.458400 0.000000 6.398828 3.705257 7.776762 5.738332 8.508051 4.277829 9.902367 8.011236 2.401840 10.740062 9.031948 10.352218 1.400555 2.808411 0.000000 6.862951 3.604643 8.022359 5.938065 8.983041 4.835839 10.338671 8.716879 2.406642 11.321679 9.868737 11.112917 2.815010 1.390407 2.423684 0.000000 7.200746 4.148451 8.491153 6.409520 9.319980 5.083387 10.710529 8.893979 2.776747 11.602486 9.956175 11.264481 2.431841 2.427223 1.395312 1.403926 0.000000 2.087062 4.974007 1.105450 2.667304 2.178684 4.056385 2.725885 3.373779 6.288547 4.088369 4.544792 4.831568 6.915448 7.219534 8.308342 8.551806 9.038023 0.000000 2.090616 4.502368 1.107327 2.669247 2.165414 3.978380 2.995491 3.102090 5.777664 4.258397 4.335963 4.803063 6.582803 6.499909 7.900869 7.825415 8.450455 1.811772 0.000000 2.086358 3.043257 2.724243 1.102410 4.059165 2.205893 5.051539 4.690357 4.318817 6.325515 6.041429 6.747729 4.977531 5.282717 6.352074 6.583516 7.045503 2.502092 3.119609 0.000000 2.107200 2.300389 2.651373 1.108050 4.020837 2.185824 5.143169 4.524209 3.663376 6.399112 5.915788 6.727135 4.658149 4.345023 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26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13237 0.85937 0.94317 0.91115 0.96270 1.28323 1.17980 0.17346 0.44940 0.40359 1.13230 0.85935 0.94425 0.89748 1.04227 1.24715 1.15834 0.22147 0.41361 0.36446 1.17436 0.81412 0.74524 0.64776 0.77434 0.95189 0.88843 0.04706 0.18234 0.13797 1.17439 0.81411 0.74961 0.61378 0.76958 0.92048 0.90961 0.01891 0.15775 0.14695 1.17436 0.81398 0.75855 0.38548 0.91627 0.85096 0.83602 -0.15870 -0.02006 0.03199 1.17440 0.81408 0.75157 0.62903 0.81357 0.93895 0.84262 0.07199 0.18190 0.09160 1.17435 0.81406 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2.438932 6.079562 1.519006 3.760840 0.000000 2.386684 1.469577 3.728564 1.527819 4.818840 0.000000 3.750543 7.319072 2.535943 4.948843 1.417903 6.131631 0.000000 2.773838 6.302077 2.558611 4.224304 1.415061 4.899885 2.444207 0.000000 4.835710 1.405507 6.107134 3.714821 7.273258 2.460200 8.566433 7.320421 0.000000 4.886029 8.529341 3.840324 6.198537 2.457466 7.255237 1.412282 2.826902 9.713757 0.000000 4.182273 7.674573 3.854146 5.636717 2.452714 6.248672 2.819544 1.414202 8.635048 2.443886 0.000000 5.063076 8.688783 4.359949 6.490634 2.841364 7.309336 2.449254 2.453826 9.748276 1.414901 1.413563 0.000000 5.183831 2.495808 6.591767 4.384902 7.542439 2.889494 8.902760 7.330148 1.417029 9.915225 8.531121 9.753987 0.000000 6.033355 2.384821 7.190857 4.761399 8.462365 3.731966 9.701063 8.621751 1.417627 10.912177 9.965352 11.035057 2.459760 0.000000 6.590138 3.761569 8.004990 5.790709 8.927398 4.303701 10.295187 8.646159 2.442602 11.276456 9.793919 11.054168 1.415131 2.824411 0.000000 7.268479 3.687111 8.496959 6.074785 9.706963 4.902195 10.982982 9.753391 2.443376 12.151229 11.052803 12.186982 2.831963 1.408261 2.441613 0.000000 7.516838 4.233204 8.864098 6.517296 9.923328 5.141907 11.260522 9.773907 2.830742 12.326491 10.985259 12.205249 2.458827 2.453944 1.411647 1.417558 0.000000 2.120046 4.993156 1.113109 2.706649 2.172397 4.070598 2.748722 3.368907 6.318300 4.119594 4.555217 4.860737 6.913033 7.306231 8.317003 8.639466 9.095652 0.000000 2.113633 4.949770 1.114850 2.652605 2.172408 4.052567 2.939610 3.192719 6.286329 4.237807 4.417356 4.842405 6.904487 7.259226 8.309543 8.599711 9.073277 1.795782 0.000000 2.131327 2.635910 2.699613 1.110800 4.116290 2.177201 5.113927 4.807706 3.976240 6.434654 6.193405 6.898072 4.801756 4.847569 6.163272 6.194649 6.764925 2.499205 3.007002 0.000000 2.131047 2.633206 2.723199 1.110912 4.096794 2.178409 5.207238 4.636473 3.970175 6.481561 6.033277 6.835420 4.795028 4.840800 6.154802 6.186243 6.755662 3.122164 2.465757 1.803517 0.000000 2.639264 2.130256 4.007344 2.176280 4.927989 1.107611 6.219525 4.907758 2.773311 7.265741 6.178906 7.252496 2.865168 4.090827 4.217783 5.121258 5.182798 4.219180 4.587033 2.517918 3.099712 0.000000 2.635587 2.129729 4.021147 2.175976 4.908155 1.107870 6.293602 4.734805 2.766919 7.303710 6.012815 7.188187 2.853624 4.086375 4.205504 5.114147 5.172361 4.614820 4.250391 3.098720 2.521392 1.805637 0.000000 4.131755 7.474608 2.735272 5.100022 2.183148 6.433734 1.097971 3.440486 8.792556 2.175484 3.917485 3.441498 9.282277 9.822790 10.691130 11.155117 11.558008 2.595512 2.959085 5.073818 5.279442 6.574247 6.732421 0.000000 2.376078 5.574995 2.753852 3.749600 2.165671 4.136711 3.429639 1.093472 6.477411 3.920263 2.187946 3.449573 6.375947 7.818654 7.657990 8.883023 8.822243 3.653519 3.377277 4.491718 4.212466 4.141422 3.830299 4.336431 0.000000 5.866348 9.476145 4.711278 7.117117 3.447947 8.245794 2.176262 3.922814 10.695875 1.095929 3.438958 2.181204 10.947392 11.859441 12.317528 13.123929 13.343402 4.837859 5.023956 7.261917 7.363455 8.256621 8.342866 2.500301 5.016139 0.000000 4.804158 8.074299 4.732802 6.232983 3.442996 6.621372 3.915659 2.176315 8.901269 3.438283 1.096130 2.178451 8.629410 10.272731 9.808047 11.267168 11.066957 5.490220 5.293301 6.880601 6.653272 6.496706 6.249116 5.013593 2.519593 4.346696 0.000000 6.126965 9.729669 5.455792 7.565307 3.937242 8.329796 3.442905 3.447356 10.751017 2.182050 2.182106 1.095878 10.686343 12.059277 11.953532 13.182157 13.143285 5.935772 5.915254 7.982010 7.911077 8.235628 8.161934 4.346441 4.357952 2.515011 2.513079 0.000000 4.612375 2.785738 6.068057 4.102043 6.851312 2.582609 8.233642 6.494424 2.193725 9.152417 7.625140 8.888030 1.094057 3.457814 2.174484 3.925932 3.443787 6.473594 6.481788 4.645660 4.640661 2.368566 2.355739 8.713042 5.503030 10.205466 7.655320 9.780852 0.000000 6.134333 2.562127 7.127745 4.742064 8.502615 4.028705 9.656925 8.830893 2.167232 10.937238 10.215903 11.193109 3.440685 1.094566 3.918720 2.190561 3.455410 7.152241 7.089119 4.681545 4.676174 4.516949 4.515804 9.661036 8.121607 11.831430 10.624823 12.248797 4.350176 0.000000 7.097591 4.658188 8.548947 6.479370 9.328641 4.955150 10.713171 8.894186 3.432544 11.595266 9.938683 11.247824 2.170848 3.920378 1.095981 3.437666 2.177573 8.916501 8.921863 6.916894 6.908372 4.737698 4.724177 11.197481 7.866334 12.655517 9.836051 12.084883 2.488408 5.014628 0.000000 8.193537 4.552084 9.357633 6.928345 10.626184 5.863065 11.868564 10.742593 3.434202 13.075712 12.063546 13.168941 3.927755 2.167952 3.436674 1.095802 2.182934 9.448162 9.400139 6.968089 6.959550 6.122112 6.115989 11.977800 9.898337 14.026043 12.309443 14.179641 5.021733 2.520841 4.346782 0.000000 8.579803 5.327874 9.941699 7.606976 10.972700 6.214829 12.319136 10.772767 3.925725 13.361041 11.950439 13.195949 3.450616 3.445581 2.180527 2.185324 1.094983 10.177909 10.157823 7.851736 7.841823 6.210973 6.199958 12.635528 9.798412 14.386292 11.979394 14.112322 4.345686 4.363424 2.513508 2.518794 0.000000 1.8319771 0.1235385 0.1162737 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= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 7386 LenP2D= 23737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.83D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 188 188 188 188 188 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -730.383629222346 -730.470565310713 -0.086936088366 -730.611554702652 -0.140989391939 -730.623111093512 -0.011556390861 -730.632568675929 -0.009457582417 -730.633181936186 -0.000613260257 -730.633196014102 -0.000014077915 -730.633202614112 -0.000006600010 -730.633195391272 0.000007222839 -730.633195477632 -0.000000086359 -730.633195606311 -0.000000128680 -730.633195699008 -0.000000092697 -730.633195701996 -0.000000002988 -730.633195702076 -0.000000000080 -730.633195702080 -0.000000000004 -730.633195702 15 7.276699074847e+02 -3.810036867650e+03 1.297765006923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.20241291e-01 4.28819772e-01 -8.55519937e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002606607 -0.003649762 0.003423788 0.006370199 0.003406172 -0.004522361 -0.004478772 -0.002004932 0.007141013 0.004114943 -0.003425172 0.011376317 -0.000110038 0.007950258 -0.008770111 -0.005431725 0.002036328 -0.012319215 0.000887576 0.001544225 -0.001747650 -0.010052625 -0.003704002 0.001671436 -0.002208594 0.000467458 -0.012670371 0.010612568 0.002339155 -0.001909036 -0.001759143 -0.006534003 0.005593541 0.007790184 -0.005032412 0.005094686 0.002112892 0.000778200 0.003032097 -0.001078424 -0.000638317 0.002343764 -0.002853907 -0.001607807 0.010442764 -0.008356671 -0.003942647 -0.007772982 -0.009341750 -0.004501646 0.001931710 0.005196973 0.002813439 -0.003743817 0.001110489 0.001063262 -0.005354557 -0.002365955 0.005871960 -0.002534882 -0.004209004 0.000575248 0.000115617 0.000950934 0.002600449 0.004742387 0.003829673 0.003195940 0.000058637 0.000912116 0.004948966 -0.004137896 -0.000627740 0.000793578 -0.000169650 0.004985963 0.001215875 -0.000541404 -0.001042459 -0.003599090 0.003218323 0.004117963 -0.002491924 0.002709124 0.004655965 0.002432263 0.004629698 0.002473118 0.001307231 -0.003931160 -0.001126868 -0.000569434 0.003849604 -0.002561954 -0.001200447 -0.002948423 -0.005122532 -0.002438413 0.001699009 0.012670371 0.004634813 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -730.644699091368 -730.645059382992 -0.000360291624 -730.645060070656 -0.000000687665 -730.645107474453 -0.000047403797 -730.645106608466 0.000000865987 -730.645107972013 -0.000001363547 -730.645107965950 0.000000006063 -730.645107976047 -0.000000010097 -730.645107976405 -0.000000000357 -730.645107976474 -0.000000000069 -730.645107976477 -0.000000000003 -730.645107976 11 7.268869455579e+02 -3.761476481197e+03 1.273860234902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793160 -18.773738 -9.964508 -9.957256 -9.954782 -9.952789 -9.916066 -9.908148 -9.906982 -9.906079 -9.905859 -9.905534 -9.903784 -9.903450 -9.902299 -9.900362 -9.899190 -0.970147 -0.944726 -0.776226 -0.772657 -0.716624 -0.689507 -0.676438 -0.671578 -0.654894 -0.611246 -0.572773 -0.547111 -0.539969 -0.531833 -0.522277 -0.485951 -0.461422 -0.450055 -0.445805 -0.425020 -0.418288 -0.411031 -0.407399 -0.395691 -0.386021 -0.381635 -0.374482 -0.369614 -0.360752 -0.350068 -0.328057 -0.322531 -0.314636 -0.312965 -0.302505 -0.299014 -0.282365 -0.277538 -0.275379 -0.226523 -0.226009 -0.221442 -0.210964 -0.193336 -0.037593 -0.037205 -0.033593 -0.025312 0.022562 0.071184 0.088128 0.094169 0.096764 0.101395 0.103935 0.111191 0.122097 0.133258 0.133919 0.141018 0.143304 0.146876 0.154166 0.157900 0.159642 0.161768 0.173379 0.179246 0.188499 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22.672249 22.681468 22.769953 22.777421 41.529392 41.561455 29.116187 29.117911 15.957297 15.957953 15.958342 15.958076 15.955226 15.956088 15.956340 15.955063 15.955674 15.955623 15.955963 15.956355 15.954819 15.956280 15.954764 2.514448 2.487456 1.498952 1.537872 1.586948 1.668405 1.613401 1.610095 1.754908 1.687074 1.541983 1.479400 1.542835 1.494266 1.523198 1.338479 1.026687 1.021029 1.359455 1.579999 1.453693 1.118378 1.382758 1.264316 1.438043 1.410190 1.213030 1.198777 1.213840 1.563684 1.045027 1.472240 0.995427 1.539827 1.474532 1.462661 2.002430 1.995808 1.486861 1.243932 1.312588 1.335696 1.685068 1.689817 1.371892 1.381080 1.401488 1.580694 2.111008 1.331600 1.438827 1.577779 1.330947 1.273512 1.747356 1.762829 1.487898 1.198393 1.141321 1.228428 1.191064 1.218132 1.452499 1.497469 1.299213 1.428616 1.396322 1.640718 1.666343 1.660132 1.286105 0.950978 1.707248 1.367802 1.191149 1.110792 1.265117 1.386011 1.103535 1.534809 1.453822 1.364756 1.227320 1.207649 1.505891 1.438857 1.451573 1.591413 1.325523 1.403567 1.563405 2.263682 2.029239 1.722497 1.472576 1.759711 1.679817 1.376618 1.592548 1.534331 2.011937 1.512017 1.705437 1.796252 1.817800 1.940954 1.527577 2.158178 2.396979 2.341433 2.089938 1.791177 1.847048 1.663776 2.089382 1.760609 1.686325 2.301737 2.339977 2.153708 1.986882 2.580331 3.047689 2.869334 2.222197 1.927669 1.905428 2.079363 2.923322 2.873936 2.356374 2.803497 2.946906 2.783817 2.870540 2.791817 2.918247 2.914367 2.943887 2.968292 2.890868 2.915366 2.939915 2.908823 2.965706 2.534275 2.976389 2.964351 2.979709 2.793207 2.801833 2.661908 2.633527 2.599913 2.648284 2.592318 2.584262 2.928588 2.852989 2.766764 2.718202 2.745361 2.810711 2.936805 2.900342 2.932091 5.178262 5.293595 57.409134 57.407840 57.406190 57.407631 57.408483 57.405843 57.405840 57.389885 57.392087 57.392401 57.387199 57.395272 57.396141 57.381202 57.381027 105.846336 105.841959 7.268869455579D+02 PT2495.700S Fri Feb 9 11:23:33 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.298232 -0.280685 -0.363514 -0.275164 0.411153 -0.309698 -0.420975 -0.383465 0.371597 -0.227066 -0.223234 -0.245489 -0.367755 -0.388577 -0.222225 -0.195489 -0.262819 0.202743 0.209015 0.200301 0.225805 0.217665 0.238795 0.234405 0.269053 0.228419 0.229184 0.230666 0.254611 0.254908 0.226203 0.229092 0.230774 0.00000 -9.95279 -9.91607 -9.90815 -9.90698 -9.90608 -9.90586 -9.90553 -9.90378 -9.90345 -9.90230 -9.90036 -9.89919 -0.97015 -0.94473 -0.77623 -0.77266 -0.71662 -0.68951 -0.67644 -0.67158 -0.65489 -0.61125 -0.57277 -0.54711 -0.53997 -0.53183 -0.52228 -0.48595 -0.46142 -0.45005 -0.44581 -0.42502 -0.41829 -0.41103 -0.40740 -0.39569 -0.38602 -0.38163 -0.37448 -0.36961 -0.36075 -0.35007 -0.32806 -0.32253 -0.31464 -0.31297 -0.30250 -0.29901 -0.28237 -0.27754 -0.27538 -0.22652 -0.22601 -0.22144 -0.21096 -0.19334 -0.03759 -0.03721 -0.03359 -0.02531 0.02256 0.07118 0.08813 0.09417 0.09676 0.10140 0.10394 0.11119 0.12210 0.13326 0.13392 0.14102 0.14330 0.14688 0.15417 0.15790 0.15964 0.16177 0.17338 0.17925 0.18850 0.19430 0.21024 0.21737 0.21817 0.22105 0.23164 0.24735 0.24875 0.25516 0.26223 0.26955 0.27504 0.28041 0.28379 0.29633 0.29805 0.31460 0.32094 0.32409 0.33664 0.33878 0.34303 0.35659 0.35921 0.36393 0.36693 0.36956 0.37087 0.38234 0.39067 0.39427 0.40124 0.40391 0.40616 0.40998 0.41660 0.42458 0.43076 0.43362 0.44032 0.44379 0.46733 0.47181 0.47484 0.48165 0.49147 0.49795 0.50408 0.52572 0.59581 0.60314 0.61183 0.61717 0.62833 0.63177 0.64033 0.65377 0.66241 0.67779 0.71713 0.71897 0.74125 0.82098 0.84687 0.86619 0.86893 0.88461 0.90772 0.90877 0.91000 0.92544 0.94166 0.94838 0.96822 0.97378 0.98733 1.01238 1.02127 1.03781 1.05030 1.06970 1.08848 1.09760 1.12229 1.14082 1.15906 1.17319 1.17624 1.19900 1.22943 1.27407 1.29044 1.30860 1.33189 1.36683 1.48345 1.48811 1.76932 1.79878 22.27626 22.31882 22.49767 22.52904 22.52927 22.55405 22.55665 22.57274 22.61844 22.63076 22.65567 22.67225 22.68147 22.76995 22.77742 41.52939 41.56146 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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0.82798 0.85165 0.09722 0.13210 0.13857 1.17432 0.81419 0.74778 0.52170 0.93405 0.81954 0.88365 0.07920 0.24305 0.12891 1.17435 0.81413 0.75017 0.54394 0.90458 0.81454 0.90732 0.03778 0.23655 0.19265 1.17442 0.81412 0.75488 0.53360 0.90780 0.78665 0.90507 -0.02809 0.22488 0.15001 1.17443 0.81417 0.75746 0.51296 0.92541 0.78215 0.89211 0.07564 0.19871 0.06331 1.17439 0.81421 0.75260 0.52656 0.93002 0.79977 0.88175 0.13033 0.20841 0.03818 0.51295 0.27973 0.51117 0.28253 0.51308 0.28291 0.51288 0.27917 0.51257 0.26384 0.51272 0.26682 0.51611 0.25773 0.51260 0.21847 0.51631 0.25855 0.51617 0.25932 0.51601 0.25675 0.51655 0.23403 0.51196 0.23988 0.51611 0.26023 0.51600 0.25707 0.51573 0.25652 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.295352 -0.282051 -0.347135 -0.272216 0.391967 -0.306366 -0.387749 -0.402323 0.364947 -0.225312 -0.216287 -0.241318 -0.346384 -0.376022 -0.223356 -0.196367 -0.256217 0.207322 0.206303 0.204014 0.207953 0.223586 0.220469 0.226166 0.268928 0.225137 0.224507 0.227236 0.249425 0.248156 0.223659 0.226932 0.227749 0.00000 2.53662543e-01 9.48933153e-02 -1.60776809e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6447 0.2412 -0.4087 0.8005 -91.5009 -101.1333 -95.2878 3.9439 -3.2118 -7.9311 4.4731 -5.1593 0.6862 3.9439 -3.2118 -7.9311 13.2467 -33.5031 13.4378 19.3740 -5.2188 11.1880 1.7022 -19.0007 4.3767 -6.5205 -9817.8073 -372.3601 -687.5633 -17.3786 -231.0279 -167.7918 139.9468 -384.0645 118.8943 -1983.6485 -1846.5722 -166.1632 -142.8379 -148.9088 -82.6874 0 -730.645108 5.431E-9 1.124E-4 3.3256419,-3.8358131,0.5101712,2.9322112,-2.3878879,-5.8965673 C01 [X(C15H16O2)] 0.2536625 0.0948933 -0.1607768 @ 0.000071106 -0.000015536 -0.000105228 0.000494089 0.000058487 -0.000067420 0.000034870 -0.000075592 0.000164469 -0.000145810 -0.000009887 0.000091977 -0.000038221 0.000062360 -0.000119156 -0.000053446 0.000091441 -0.000276293 0.000001876 -0.000059303 0.000013630 0.000048262 -0.000004016 0.000078348 -0.000660516 -0.000051128 0.000115224 -0.000045119 -0.000021061 0.000007612 -0.000031654 0.000023344 -0.000034403 0.000005589 0.000019186 -0.000000702 0.000046013 -0.000053682 0.000065208 0.000393799 0.000027435 -0.000031520 0.000114377 0.000005053 -0.000017535 -0.000176829 -0.000140172 0.000183949 -0.000020195 0.000115313 -0.000162780 -0.000045094 0.000004568 -0.000011862 0.000032694 0.000032655 -0.000019202 -0.000036459 -0.000024323 0.000011998 0.000029106 0.000024698 0.000005507 0.000043835 -0.000009319 0.000047011 -0.000001363 -0.000015267 0.000083383 0.000016732 -0.000010804 0.000025129 0.000015338 -0.000002768 -0.000005793 -0.000021886 -0.000000507 0.000000337 -0.000004544 0.000013680 -0.000013880 -0.000016939 -0.000000570 -0.000021944 -0.000041713 0.000019122 -0.000018001 -0.000076186 -0.000010872 0.000022948 -0.000016067 0.000000068 -0.000016492 0.000046619 0.000020521 -0.000019013 0.000037736 -0.000013125 0.000024492 212.15929999999992 AuxInfo=1/0/N:12,17,10,11,15,16,7,8,13,14,4,6,3,5,9,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3/rA:33OOCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s2s4;s5;s5;s2;s7;s8;s10s11;s9;s9;s13;s14;s15s16;s3;s3;s4;s4;s6;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000251335 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:12,17,10,11,15,16,7,8,13,14,4,6,3,5,9,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3/rA:33OOCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s2s4;s5;s5;s2;s7;s8;s10s11;s9;s9;s13;s14;s15s16;s3;s3;s4;s4;s6;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4236.inp" -scrdir="/scratch/" chk=000251335-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000251335 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000651 0.000115 0.099300 0.030132 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.627777e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1030.0841901399 202 472 202 61 61 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:12,17,10,11,15,16,7,8,13,14,4,6,3,5,9,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3/rA:33OOCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s2s4;s5;s5;s2;s7;s8;s10s11;s9;s9;s13;s14;s15s16;s3;s3;s4;s4;s6;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.656572 0.000000 1.464391 4.815377 0.000000 1.463827 2.388750 2.429557 0.000000 2.438932 6.079562 1.519007 3.760841 0.000000 2.386685 1.469577 3.728565 1.527819 4.818841 0.000000 3.750543 7.319072 2.535944 4.948844 1.417903 6.131632 0.000000 2.773837 6.302077 2.558611 4.224304 1.415061 4.899885 2.444207 0.000000 4.835710 1.405507 6.107134 3.714822 7.273259 2.460200 8.566433 7.320421 0.000000 4.886029 8.529341 3.840324 6.198537 2.457465 7.255238 1.412281 2.826903 9.713757 0.000000 4.182272 7.674573 3.854145 5.636717 2.452714 6.248672 2.819544 1.414202 8.635048 2.443887 0.000000 5.063075 8.688783 4.359949 6.490634 2.841363 7.309337 2.449254 2.453826 9.748276 1.414902 1.413563 0.000000 5.183831 2.495808 6.591766 4.384902 7.542439 2.889493 8.902760 7.330147 1.417029 9.915225 8.531121 9.753986 0.000000 6.033355 2.384821 7.190857 4.761399 8.462365 3.731966 9.701064 8.621751 1.417627 10.912177 9.965352 11.035057 2.459761 0.000000 6.590138 3.761569 8.004990 5.790708 8.927398 4.303700 10.295187 8.646159 2.442601 11.276456 9.793919 11.054168 1.415131 2.824411 0.000000 7.268480 3.687111 8.496960 6.074785 9.706964 4.902195 10.982983 9.753391 2.443376 12.151229 11.052804 12.186983 2.831965 1.408261 2.441614 0.000000 7.516838 4.233204 8.864098 6.517296 9.923329 5.141906 11.260522 9.773907 2.830741 12.326490 10.985258 12.205249 2.458827 2.453944 1.411647 1.417558 0.000000 2.120046 4.993156 1.113109 2.706649 2.172397 4.070599 2.748722 3.368907 6.318301 4.119594 4.555216 4.860736 6.913033 7.306231 8.317003 8.639466 9.095652 0.000000 2.113632 4.949770 1.114849 2.652605 2.172408 4.052566 2.939610 3.192719 6.286329 4.237807 4.417356 4.842405 6.904487 7.259226 8.309542 8.599711 9.073277 1.795782 0.000000 2.131327 2.635909 2.699614 1.110800 4.116291 2.177201 5.113928 4.807706 3.976240 6.434655 6.193405 6.898072 4.801755 4.847569 6.163271 6.194649 6.764924 2.499206 3.007002 0.000000 2.131047 2.633206 2.723198 1.110912 4.096794 2.178409 5.207237 4.636472 3.970175 6.481561 6.033276 6.835419 4.795028 4.840801 6.154802 6.186243 6.755662 3.122164 2.465756 1.803517 0.000000 2.639265 2.130255 4.007345 2.176281 4.927990 1.107611 6.219525 4.907758 2.773312 7.265741 6.178906 7.252497 2.865168 4.090827 4.217782 5.121258 5.182797 4.219181 4.587033 2.517918 3.099713 0.000000 2.635587 2.129729 4.021147 2.175975 4.908155 1.107869 6.293601 4.734804 2.766919 7.303710 6.012815 7.188187 2.853624 4.086375 4.205504 5.114148 5.172362 4.614819 4.250389 3.098719 2.521391 1.805637 0.000000 4.131755 7.474608 2.735272 5.100022 2.183148 6.433735 1.097972 3.440487 8.792556 2.175484 3.917485 3.441499 9.282277 9.822790 10.691130 11.155118 11.558008 2.595512 2.959085 5.073818 5.279442 6.574247 6.732421 0.000000 2.376077 5.574994 2.753852 3.749600 2.165671 4.136711 3.429640 1.093472 6.477411 3.920264 2.187946 3.449573 6.375946 7.818654 7.657989 8.883023 8.822242 3.653519 3.377277 4.491718 4.212465 4.141421 3.830299 4.336431 0.000000 5.866347 9.476144 4.711278 7.117117 3.447946 8.245794 2.176261 3.922814 10.695875 1.095928 3.438957 2.181204 10.947391 11.859441 12.317528 13.123928 13.343402 4.837859 5.023955 7.261918 7.363454 8.256621 8.342865 2.500301 5.016139 0.000000 4.804158 8.074299 4.732802 6.232983 3.442996 6.621373 3.915659 2.176316 8.901269 3.438284 1.096130 2.178451 8.629410 10.272732 9.808047 11.267169 11.066958 5.490220 5.293301 6.880602 6.653272 6.496706 6.249116 5.013593 2.519594 4.346696 0.000000 6.126964 9.729669 5.455792 7.565307 3.937241 8.329795 3.442905 3.447356 10.751017 2.182050 2.182105 1.095878 10.686342 12.059277 11.953531 13.182157 13.143284 5.935772 5.915253 7.982010 7.911076 8.235628 8.161933 4.346441 4.357952 2.515011 2.513079 0.000000 4.612376 2.785738 6.068057 4.102043 6.851313 2.582608 8.233642 6.494424 2.193724 9.152417 7.625141 8.888030 1.094056 3.457813 2.174483 3.925932 3.443787 6.473594 6.481787 4.645659 4.640661 2.368566 2.355740 8.713042 5.503030 10.205466 7.655321 9.780851 0.000000 6.134333 2.562127 7.127744 4.742063 8.502615 4.028704 9.656925 8.830892 2.167231 10.937237 10.215902 11.193108 3.440685 1.094566 3.918720 2.190561 3.455409 7.152241 7.089118 4.681544 4.676174 4.516948 4.515804 9.661035 8.121607 11.831430 10.624823 12.248796 4.350176 0.000000 7.097592 4.658189 8.548947 6.479371 9.328642 4.955150 10.713171 8.894187 3.432544 11.595266 9.938683 11.247825 2.170848 3.920378 1.095981 3.437667 2.177574 8.916502 8.921863 6.916894 6.908372 4.737698 4.724178 11.197481 7.866334 12.655517 9.836051 12.084883 2.488409 5.014628 0.000000 8.193538 4.552084 9.357633 6.928345 10.626185 5.863065 11.868564 10.742594 3.434202 13.075712 12.063546 13.168941 3.927756 2.167953 3.436674 1.095801 2.182933 9.448163 9.400139 6.968089 6.959551 6.122113 6.115989 11.977801 9.898337 14.026043 12.309443 14.179641 5.021733 2.520842 4.346782 0.000000 8.579804 5.327874 9.941699 7.606977 10.972701 6.214828 12.319137 10.772767 3.925725 13.361042 11.950439 13.195949 3.450616 3.445582 2.180528 2.185324 1.094984 10.177909 10.157822 7.851736 7.841823 6.210973 6.199959 12.635528 9.798412 14.386291 11.979394 14.112322 4.345686 4.363425 2.513508 2.518794 0.000000 C15H16O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:12,17,10,11,15,16,7,8,13,14,4,6,3,5,9,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3/rA:33OOCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s2s4;s5;s5;s2;s7;s8;s10s11;s9;s9;s13;s14;s15s16;s3;s3;s4;s4;s6;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8319771 0.1235385 0.1162737 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= 9045 NPrTT= 46158 LenC2= 7386 LenP2D= 23737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.83D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 188 188 188 188 188 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -730.414700498368 -730.493378955873 -0.078678457504 -730.620701611198 -0.127322655326 -730.630777979441 -0.010076368243 -730.644451611357 -0.013673631915 -730.645114713258 -0.000663101902 -730.645127584062 -0.000012870803 -730.645135929024 -0.000008344962 -730.645116248992 0.000019680032 -730.645116257085 -0.000000008092 -730.645116515424 -0.000000258339 -730.645116597489 -0.000000082065 -730.645116603905 -0.000000006416 -730.645116604050 -0.000000000146 -730.645116604088 -0.000000000038 -730.645116604080 0.000000000008 -730.645116604 16 7.268869704085e+02 -3.761476578432e+03 1.273860301280e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389209. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.60D-15 1.00D-09 XBig12= 3.78D+02 9.36D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 1.06D+02 1.87D+00. 99 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 4.64D-01 6.78D-02. 99 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 9.72D-05 8.11D-04. 64 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 2.08D-08 1.15D-05. 5 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 1.43D-12 1.01D-07. 2 vectors produced by pass 6 Test12= 8.60D-15 1.00D-09 XBig12= 6.59D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 8.70D-15 Solved reduced A of dimension 467 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.797 0.604 168.735 -5.440 1.501 80.145 385.829 -2.512 349.662 -13.553 3.814 124.370 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1641S Fri Feb 9 11:30:31 2018 -18.79316 -18.77373 -9.96450 -9.95726 -9.95478 -9.95279 -9.91606 -9.90815 -9.90699 -9.90608 -9.90586 -9.90553 -9.90378 -9.90345 -9.90230 -9.90036 -9.89919 -0.97015 -0.94472 -0.77622 -0.77267 -0.71662 -0.68951 -0.67644 -0.67158 -0.65489 -0.61125 -0.57277 -0.54711 -0.53997 -0.53183 -0.52228 -0.48596 -0.46142 -0.45006 -0.44581 -0.42502 -0.41829 -0.41103 -0.40740 -0.39569 -0.38602 -0.38163 -0.37448 -0.36961 -0.36075 -0.35007 -0.32806 -0.32253 -0.31463 -0.31297 -0.30250 -0.29901 -0.28236 -0.27753 -0.27538 -0.22652 -0.22601 -0.22144 -0.21096 -0.19333 -0.03759 -0.03720 -0.03359 -0.02531 0.02258 0.07119 0.08813 0.09417 0.09676 0.10140 0.10394 0.11119 0.12210 0.13326 0.13392 0.14102 0.14331 0.14688 0.15416 0.15790 0.15964 0.16177 0.17338 0.17924 0.18850 0.19430 0.21025 0.21735 0.21817 0.22106 0.23164 0.24733 0.24875 0.25517 0.26224 0.26955 0.27503 0.28041 0.28380 0.29632 0.29808 0.31461 0.32094 0.32409 0.33663 0.33879 0.34304 0.35660 0.35921 0.36394 0.36693 0.36956 0.37086 0.38231 0.39067 0.39427 0.40124 0.40392 0.40622 0.41000 0.41657 0.42455 0.43078 0.43360 0.44032 0.44378 0.46733 0.47181 0.47485 0.48167 0.49150 0.49797 0.50407 0.52573 0.59580 0.60316 0.61182 0.61717 0.62833 0.63179 0.64032 0.65377 0.66239 0.67780 0.71714 0.71898 0.74123 0.82098 0.84687 0.86620 0.86894 0.88461 0.90771 0.90877 0.91000 0.92544 0.94166 0.94838 0.96822 0.97378 0.98735 1.01237 1.02125 1.03779 1.05029 1.06969 1.08849 1.09759 1.12229 1.14083 1.15907 1.17320 1.17624 1.19898 1.22944 1.27408 1.29045 1.30859 1.33190 1.36684 1.48345 1.48810 1.76933 1.79878 22.27626 22.31883 22.49767 22.52904 22.52927 22.55405 22.55665 22.57274 22.61844 22.63076 22.65567 22.67225 22.68147 22.76995 22.77742 41.52940 41.56146 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.295374 -0.282087 -0.347199 -0.272140 0.392004 -0.306361 -0.387737 -0.402303 0.365089 -0.225321 -0.216265 -0.241311 -0.346485 -0.375994 -0.223310 -0.196383 -0.256232 0.207318 0.206310 0.203995 0.207953 0.223576 0.220438 0.226156 0.268907 0.225133 0.224498 0.227229 0.249399 0.248145 0.223651 0.226932 0.227770 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C C C C C C C C C -0.295374 -0.282087 0.066429 0.139808 0.392004 0.137653 -0.161580 -0.133396 0.365089 -0.000188 0.008233 -0.014082 -0.097086 -0.127849 0.000341 0.030548 -0.028462 0.00000 2.43612832e-01 -1.98442934e-01 2.18982619e-02 2.42796564e+02 6.04295146e-01 1.68735130e+02 -5.43961752e+00 1.50056595e+00 8.01454785e+01 -2.1797 -0.0011 -0.0006 -0.0005 4.3375 8.7575 12.3515 21.8239 35.4225 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6532 21.6589 35.3875 46.8207 79.6212 110.6896 113.5570 139.8422 180.1051 204.8042 230.8578 249.3947 367.8278 394.1139 402.0574 412.5292 462.5732 502.7199 509.1224 564.6371 605.1533 610.9216 616.4727 692.0470 702.2504 738.6137 758.3833 789.4212 808.6382 820.7014 846.7438 855.6285 890.8467 909.3406 941.4226 961.1049 979.0498 980.4514 981.9298 989.5384 994.0702 994.8237 1015.7536 1023.2668 1026.5637 1065.3192 1083.4451 1084.7855 1110.2403 1111.4385 1167.3481 1171.4275 1174.0582 1179.7047 1184.3582 1202.9394 1217.3977 1223.8303 1265.5836 1301.2052 1314.3402 1325.2131 1357.5270 1384.0490 1390.6047 1412.8933 1439.8122 1444.1259 1467.2744 1475.5179 1485.4648 1487.3600 1494.9818 1592.4867 1595.3813 1612.4446 1618.3305 2904.9519 2945.7207 2950.5256 2976.1395 2998.0240 3047.3758 3110.1394 3125.7534 3127.8361 3136.5891 3139.7513 3154.7620 3158.3652 3163.2534 3172.2852 3175.0314 3.6599 4.2797 4.9973 3.9836 4.2832 2.5472 4.5226 2.3838 6.4815 3.1650 5.0343 4.3088 4.4748 5.2115 2.8762 2.9308 2.8409 2.8563 4.4873 6.8336 5.6048 6.4015 6.3408 2.0456 2.2900 1.3743 1.6514 6.5200 4.0841 1.2326 1.1206 1.2512 1.4467 1.3194 7.4662 1.3591 1.3814 6.0305 1.2996 6.1487 1.7235 3.2714 1.7194 2.0442 2.2141 4.6204 1.5321 1.8635 1.7506 2.1926 1.0754 1.0534 1.1116 1.1578 1.1115 1.1357 2.2655 3.6764 1.1430 1.3552 1.3328 1.2565 1.5789 5.4848 4.7759 1.6548 2.1105 2.3660 1.1027 1.7658 2.1094 1.2824 1.1175 6.4569 6.1908 6.2593 6.0524 1.0566 1.0568 1.1006 1.0550 1.1063 1.1098 1.0877 1.0866 1.0847 1.0890 1.0930 1.0925 1.0984 1.0953 1.1006 1.0962 0.0003 0.0012 0.0037 0.0051 0.0160 0.0184 0.0344 0.0275 0.1239 0.0782 0.1581 0.1579 0.3567 0.4769 0.2739 0.2939 0.3582 0.4253 0.6853 1.2836 1.2093 1.4077 1.4198 0.5772 0.6654 0.4417 0.5596 2.3939 1.5735 0.4891 0.4734 0.5397 0.6765 0.6428 3.8987 0.7397 0.7801 3.4155 0.7383 3.5473 1.0034 1.9076 1.0452 1.2611 1.3747 3.0895 1.0596 1.2920 1.2714 1.5958 0.8634 0.8517 0.9027 0.9493 0.9186 0.9683 1.9783 3.2443 1.0787 1.3519 1.3566 1.3002 1.7143 6.1904 5.4415 1.9463 2.5778 2.9072 1.3987 2.2650 2.7424 1.6715 1.4715 9.6477 9.2838 9.5884 9.3393 5.2536 5.4029 5.6454 5.5056 5.8586 6.0721 6.1988 6.2552 6.2523 6.3123 6.3484 6.4062 6.4555 6.4575 6.5259 6.5110 0.0900 0.0066 0.2679 1.8375 3.3817 6.1066 0.6800 10.1340 0.7674 2.1022 0.6467 3.5199 1.6974 0.7173 0.2000 0.0396 9.7005 12.3422 6.4436 4.6016 1.3363 1.0084 0.1164 34.0911 28.2770 86.5084 92.6430 18.9215 1.7938 0.1808 0.4562 0.1268 8.2377 2.1370 14.6062 0.0560 0.0745 7.1568 0.6304 0.1111 6.3129 28.9635 2.7081 20.0678 26.5565 197.5816 15.8855 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