Gaussian 09 GINC-KIMIK2063 CBGUSER 000298117 EM64L-G09RevD.01 20-Apr-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 224.1253999999999 0 1 AuxInfo=1/0/N:15,17,13,12,10,9,8,14,16,7,6,11,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1/rA:29OOO1O1O1C3C3CC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s6;s7;s1s3s8;s9;s10s12;s4s8;s14;s2s5;s16;s8;s8;s9;s10;s12;s13;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22194.inp" -scrdir="/scratch/" chk=000298117.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 000298117 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 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 1 1 2 2 3 4 5 6 6 7 8 8 8 8 9 9 10 10 12 12 13 14 15 15 15 16 17 17 17 6 11 7 16 11 14 16 7 9 10 11 14 18 19 12 20 13 21 13 22 23 15 24 25 26 17 27 28 29 1.396 1.3932 1.3936 1.4024 1.2004 1.2069 1.2 1.416 1.3927 1.3936 1.4946 1.5287 1.1158 1.1182 1.4014 1.0918 1.4015 1.093 1.3967 1.0901 1.0905 1.4913 1.0981 1.1118 1.0996 1.4853 1.1023 1.104 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 1 1 7 2 2 6 11 11 11 14 14 18 6 6 12 7 7 13 1 1 3 9 9 13 10 10 12 4 4 8 14 14 14 24 24 25 2 2 5 16 16 16 27 27 28 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 11 16 7 9 9 6 10 10 14 18 19 18 19 19 12 20 20 13 21 21 3 8 8 13 22 22 12 23 23 8 15 15 24 25 26 25 26 26 5 17 17 27 28 29 28 29 29 121.5853 122.3099 114.3702 124.7046 120.8656 114.1716 125.5482 120.2368 115.1944 109.5864 109.8323 108.784 108.3979 104.4965 118.5411 120.3749 121.0803 118.7078 120.5221 120.7668 123.3041 107.0452 129.6447 120.701 119.2698 120.0292 120.9263 119.1339 119.9396 119.4463 123.7374 116.8132 113.1436 110.5612 111.6624 106.5886 107.4184 107.1467 122.6081 106.7549 130.6336 111.0048 113.0373 110.5633 107.602 107.096 107.2732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 16 16 7 7 1 1 9 9 1 1 7 7 2 2 6 6 14 14 18 18 19 19 11 11 18 18 19 19 6 6 20 20 7 7 21 21 9 9 22 22 4 4 4 8 8 8 2 2 2 5 5 5 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 6 6 11 11 7 7 16 16 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 7 9 3 8 6 10 5 17 2 10 2 10 12 20 12 20 13 21 13 21 1 3 1 3 1 3 4 15 4 15 4 15 13 22 13 22 12 23 12 23 10 23 10 23 24 25 26 24 25 26 27 28 29 27 28 29 -142.46 40.3389 -8.4409 172.3712 -152.7983 29.609 -5.2973 175.3058 6.7555 -175.5115 -175.9251 1.8079 175.7797 -4.9109 -1.2499 178.0595 176.3184 -4.3395 -1.1395 178.2026 -56.8117 124.0697 -179.8434 1.0381 65.9031 -113.2155 158.7129 -21.9001 -77.8295 101.5575 35.2354 -145.3777 0.0767 -179.828 -179.2276 0.8678 -0.0247 -179.9243 -179.3651 0.7353 0.5664 -179.5349 -179.5297 0.369 130.1994 -110.3324 8.8632 -49.1587 70.3096 -170.4948 111.0206 -9.9954 -130.27 -68.3099 170.6742 50.3996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7311 LenP2D= 24277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.99D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00155 0.00267 0.00318 0.00365 0.01025 0.01730 0.01984 0.02067 0.02098 0.02102 0.02123 0.02132 0.02155 0.02171 0.02830 0.02885 0.03834 0.04623 0.05225 0.05952 0.06484 0.07019 0.07154 0.07702 0.07905 0.09419 0.12730 0.14993 0.15172 0.15396 0.15719 0.15967 0.16016 0.16038 0.16177 0.16245 0.16562 0.17738 0.19145 0.21499 0.21983 0.22797 0.24018 0.24468 0.24683 0.25115 0.25277 0.26890 0.27568 0.28527 0.30129 0.31815 0.32077 0.32444 0.32871 0.33193 0.33349 0.33563 0.33673 0.33790 0.33991 0.34122 0.34604 0.34683 0.34787 0.34856 0.37956 0.39100 0.41689 0.42603 0.45147 0.45745 0.46320 0.46937 0.47990 0.50203 0.71640 0.84240 0.99975 1.03391 RFO step: Lambda=-2.98106276D-07. 1 2 3 0.00224768 0.00000459 0.00000000 0.00000181 0.00000008 0.00000008 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 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 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 2.70333 2.67156 2.68413 2.71166 2.35163 2.37431 2.34722 2.67475 2.65367 2.66315 2.87837 2.93122 2.08708 2.07707 2.67084 2.06745 2.67050 2.06397 2.67157 2.06843 2.06882 2.86392 2.09234 2.09084 2.07931 2.84778 2.08630 2.08777 2.07733 2.06521 2.11415 2.07821 2.08964 2.11244 2.02710 2.16294 2.09215 1.90157 1.88981 1.92024 1.90730 1.91312 1.93139 2.07979 2.08047 2.12290 2.08143 2.09221 2.10947 2.16568 1.91224 2.20513 2.09471 2.08927 2.09921 2.10584 2.08231 2.09503 2.10109 2.15456 2.02727 1.91852 1.91076 1.93250 1.86438 1.90783 1.92864 2.14975 1.89738 2.23605 1.92039 1.92373 1.91326 1.86658 1.91888 1.92060 -1.25534 1.96699 -0.21494 2.90951 -2.33752 0.85222 -0.03649 3.10054 0.12743 -3.06024 -3.09598 -0.00046 3.05664 -0.07885 -0.00260 -3.13810 3.09420 -0.06085 0.00246 3.13059 -2.04622 1.07776 2.16428 -0.99493 0.05150 -3.10771 1.72075 -1.39694 -2.50073 0.66476 -0.38136 2.78414 0.00365 -3.13827 3.13900 -0.00293 -0.00140 3.13781 -3.12939 0.00981 -0.00168 -3.14086 3.14024 0.00106 2.02085 -2.21951 -0.08887 -1.14545 0.89738 3.02801 0.98875 -1.06560 3.10104 -2.15769 2.07115 -0.04540 -0.00004 -0.00003 -0.00007 -0.00005 0.00000 -0.00001 -0.00004 -0.00009 -0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00004 -0.00014 0.00012 0.00002 -0.00013 0.00008 0.00005 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00003 -0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00011 0.00007 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00005 0.00006 -0.00005 -0.00011 0.00001 0.00004 -0.00002 -0.00006 0.00004 0.00002 0.00003 0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00001 0.00005 -0.00001 0.00003 -0.00003 0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00010 0.00006 0.00042 0.00000 0.00002 -0.00008 -0.00010 0.00007 -0.00014 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00008 0.00004 0.00000 0.00000 0.00006 -0.00003 0.00001 -0.00001 -0.00006 -0.00004 0.00005 0.00000 -0.00008 -0.00113 -0.00005 0.00011 -0.00004 0.00074 -0.00078 0.00003 -0.00001 -0.00001 -0.00006 0.00006 -0.00006 0.00008 -0.00001 0.00002 -0.00001 0.00010 -0.00014 0.00004 0.00000 -0.00004 0.00003 0.00004 -0.00002 -0.00002 -0.00012 0.00009 0.00003 -0.00007 -0.00005 0.00012 0.00012 0.00002 0.00000 -0.00001 -0.00002 -0.00012 -0.00025 0.00007 0.00018 0.00012 -0.00018 0.00000 0.00009 0.00017 -0.00019 0.00043 0.00023 0.00007 -0.00009 0.00721 0.00737 -0.00019 -0.00049 0.00000 -0.00018 0.00020 0.00002 0.00006 0.00020 -0.00014 0.00000 -0.00007 0.00017 0.00008 0.00032 0.00151 0.00134 0.00145 0.00128 0.00139 0.00123 -0.00044 -0.00041 -0.00042 -0.00039 -0.00032 -0.00029 0.00016 0.00009 0.00001 -0.00005 -0.00006 -0.00002 -0.00030 -0.00026 -0.00006 -0.00010 0.00001 -0.00003 0.00125 0.00132 0.00119 0.00122 0.00129 0.00116 -0.00358 -0.00366 -0.00331 -0.00390 -0.00398 -0.00362 -0.00007 -0.00009 -0.00020 -0.00006 0.00000 -0.00001 -0.00006 -0.00003 -0.00002 -0.00003 0.00002 -0.00021 -0.00001 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00006 -0.00008 0.00004 0.00004 -0.00005 -0.00004 0.00000 0.00003 0.00000 0.00032 0.00004 -0.00004 -0.00002 -0.00030 0.00025 0.00003 -0.00007 -0.00005 -0.00005 0.00019 0.00012 -0.00015 0.00000 -0.00012 0.00012 -0.00001 0.00023 -0.00022 0.00004 0.00023 -0.00028 -0.00001 0.00003 -0.00002 0.00000 -0.00011 0.00011 -0.00010 0.00007 0.00003 0.00030 -0.00027 0.00006 0.00009 0.00003 -0.00022 0.00013 -0.00027 0.00014 -0.00010 0.00000 0.00009 -0.00007 0.00007 0.00001 0.00094 0.00116 -0.00092 -0.00085 -0.00364 -0.00326 0.00012 -0.00016 0.00059 0.00024 0.00037 0.00001 -0.00028 -0.00024 -0.00005 -0.00002 -0.00040 -0.00019 0.00000 0.00021 -0.00078 -0.00071 -0.00095 -0.00088 -0.00071 -0.00063 -0.00086 -0.00052 -0.00085 -0.00050 -0.00084 -0.00049 0.00008 0.00007 0.00004 0.00004 0.00002 0.00001 -0.00019 -0.00021 -0.00006 -0.00005 -0.00006 -0.00004 0.00116 0.00129 0.00088 0.00081 0.00093 0.00052 0.00269 0.00284 0.00277 0.00238 0.00253 0.00246 -0.00006 0.00001 -0.00014 0.00036 0.00000 0.00002 -0.00014 -0.00014 0.00004 -0.00017 0.00002 -0.00022 -0.00002 0.00003 0.00000 0.00001 -0.00005 0.00007 0.00004 -0.00002 -0.00001 0.00000 -0.00011 0.00005 0.00003 -0.00012 -0.00007 0.00004 0.00004 -0.00009 -0.00081 -0.00001 0.00007 -0.00006 0.00043 -0.00052 0.00006 -0.00008 -0.00006 -0.00011 0.00026 0.00006 -0.00007 -0.00001 -0.00010 0.00011 0.00009 0.00009 -0.00018 0.00004 0.00020 -0.00024 0.00003 0.00001 -0.00004 -0.00012 -0.00002 0.00014 -0.00017 0.00002 0.00014 0.00042 -0.00024 0.00007 0.00007 0.00002 -0.00034 -0.00012 -0.00020 0.00032 0.00002 -0.00018 0.00009 0.00002 0.00024 -0.00018 0.00137 0.00139 -0.00085 -0.00094 0.00357 0.00411 -0.00006 -0.00065 0.00059 0.00006 0.00057 0.00004 -0.00022 -0.00004 -0.00020 -0.00002 -0.00047 -0.00002 0.00008 0.00053 0.00072 0.00064 0.00049 0.00040 0.00069 0.00060 -0.00130 -0.00093 -0.00127 -0.00089 -0.00115 -0.00078 0.00024 0.00016 0.00005 -0.00002 -0.00004 -0.00001 -0.00049 -0.00047 -0.00012 -0.00015 -0.00005 -0.00007 0.00242 0.00261 0.00207 0.00203 0.00222 0.00168 -0.00090 -0.00082 -0.00054 -0.00152 -0.00145 -0.00116 2.70326 2.67157 2.68398 2.71202 2.35164 2.37433 2.34708 2.67462 2.65371 2.66297 2.87839 2.93100 2.08706 2.07710 2.67084 2.06746 2.67045 2.06404 2.67161 2.06841 2.06882 2.86393 2.09223 2.09088 2.07934 2.84766 2.08623 2.08781 2.07737 2.06513 2.11334 2.07820 2.08971 2.11238 2.02753 2.16242 2.09222 1.90149 1.88975 1.92013 1.90756 1.91319 1.93131 2.07979 2.08037 2.12301 2.08152 2.09230 2.10929 2.16572 1.91244 2.20489 2.09474 2.08928 2.09917 2.10572 2.08230 2.09517 2.10092 2.15458 2.02741 1.91895 1.91052 1.93257 1.86446 1.90785 1.92830 2.14963 1.89718 2.23637 1.92041 1.92355 1.91335 1.86659 1.91912 1.92042 -1.25397 1.96838 -0.21580 2.90857 -2.33395 0.85634 -0.03656 3.09989 0.12802 -3.06018 -3.09541 -0.00043 3.05642 -0.07890 -0.00280 -3.13812 3.09373 -0.06087 0.00254 3.13112 -2.04549 1.07839 2.16477 -0.99453 0.05219 -3.10711 1.71945 -1.39787 -2.50200 0.66387 -0.38251 2.78335 0.00389 -3.13811 3.13905 -0.00295 -0.00143 3.13779 -3.12989 0.00934 -0.00180 -3.14101 3.14020 0.00099 2.02326 -2.21690 -0.08680 -1.14342 0.89960 3.02969 0.98785 -1.06642 3.10050 -2.15922 2.06970 -0.04657 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000035 0.009485 0.002250 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.547362e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 5 6 6 7 8 8 8 8 9 9 10 10 12 12 13 14 15 15 15 16 17 17 17 6 11 7 16 11 14 16 7 9 10 11 14 18 19 12 20 13 21 13 22 23 15 24 25 26 17 27 28 29 1.4305 1.4137 1.4204 1.4349 1.2444 1.2564 1.2421 1.4154 1.4043 1.4093 1.5232 1.5511 1.1044 1.0991 1.4133 1.094 1.4132 1.0922 1.4137 1.0946 1.0948 1.5155 1.1072 1.1064 1.1003 1.507 1.104 1.1048 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 1 1 7 2 2 6 11 11 11 14 14 18 6 6 12 7 7 13 1 1 3 9 9 13 10 10 12 4 4 8 14 14 14 24 24 25 2 2 5 16 16 16 27 27 28 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 11 16 7 9 9 6 10 10 14 18 19 18 19 19 12 20 20 13 21 21 3 8 8 13 22 22 12 23 23 8 15 15 24 25 26 25 26 26 5 17 17 27 28 29 28 29 29 118.328 121.1319 119.0729 119.7277 121.034 116.1441 123.9274 119.8715 108.9517 108.278 110.0217 109.2803 109.614 110.6603 119.1635 119.2024 121.6332 119.2571 119.8747 120.8637 124.0841 109.5631 126.3446 120.0178 119.7061 120.2761 120.6558 119.3078 120.0363 120.3835 123.4472 116.1541 109.9233 109.4788 110.7244 106.8214 109.3108 110.5029 123.1713 108.7121 128.116 110.0305 110.2216 109.6217 106.947 109.9438 110.0422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 6 6 16 16 7 7 1 1 9 9 1 1 7 7 2 2 6 6 14 14 18 18 19 19 11 11 18 18 19 19 6 6 20 20 7 7 21 21 9 9 22 22 4 4 4 8 8 8 2 2 2 5 5 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 6 6 11 11 7 7 16 16 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 7 9 3 8 6 10 5 17 2 10 2 10 12 20 12 20 13 21 13 21 1 3 1 3 1 3 4 15 4 15 4 15 13 22 13 22 12 23 12 23 10 23 10 23 24 25 26 24 25 26 27 28 29 27 28 -71.9255 112.7 -12.3154 166.7029 -133.9301 48.8288 -2.0909 177.6481 7.301 -175.3388 -177.3868 -0.0266 175.1328 -4.518 -0.149 -179.7998 177.2847 -3.4864 0.1408 179.3697 -117.2397 61.7508 124.0042 -57.0053 2.951 -178.0585 98.5918 -80.0389 -143.2813 38.088 -21.8501 159.5192 0.2092 -179.8097 179.8512 -0.1677 -0.08 179.783 -179.301 0.562 -0.0962 -179.9583 179.9228 0.0607 115.7861 -127.1683 -5.0921 -65.6296 51.416 173.4922 56.651 -61.0544 177.6762 -123.6267 118.6679 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1253999999999 AuxInfo=1/0/N:15,17,13,12,10,9,8,14,16,7,6,11,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1/rA:29OOO1O1O1C3C3CC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s6;s7;s1s3s8;s9;s10s12;s4s8;s14;s2s5;s16;s8;s8;s9;s10;s12;s13;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.566991 0.000000 2.284395 4.551876 0.000000 3.843320 4.674676 4.669356 0.000000 4.654587 2.284774 6.707641 6.545810 0.000000 1.395967 2.358609 2.794303 5.140759 4.132085 0.000000 2.363241 1.393591 4.072248 5.516241 2.800683 1.415962 0.000000 2.322863 4.346480 2.442172 2.368021 6.521123 3.659358 4.575281 0.000000 2.470207 3.656946 2.854569 6.281824 5.137701 1.392651 2.442895 4.453267 0.000000 3.657236 2.478381 5.078454 6.897295 2.803711 2.436060 1.393583 5.915189 2.832467 0.000000 1.393202 3.775678 1.200378 3.631881 5.972904 2.434553 3.583781 1.494628 3.027544 4.802026 0.000000 3.716601 4.175345 4.157629 7.519052 5.123246 2.401739 2.788820 5.816941 1.401396 2.434528 4.394839 0.000000 4.169541 3.722335 5.097717 7.779303 4.133547 2.779953 2.404728 6.426330 2.431694 1.401530 5.114488 1.396651 0.000000 2.862202 3.950287 3.560285 1.206906 6.044384 4.126992 4.613852 1.528687 5.218840 5.989097 2.552656 6.460301 6.781016 0.000000 2.960134 3.311202 3.689674 2.383266 5.417660 3.852544 4.047209 2.572486 4.996877 5.313149 2.883146 6.057191 6.188739 1.491329 0.000000 3.860108 1.402359 5.939641 5.379038 1.199965 3.634765 2.449054 5.501007 4.850569 3.012633 5.105613 5.143046 4.393837 4.899234 4.276596 0.000000 4.410904 2.318151 6.452414 4.718224 2.442864 4.604728 3.658160 5.477911 5.942536 4.436567 5.473443 6.438851 5.807800 4.529260 3.975636 1.485345 0.000000 3.296205 5.376975 2.637671 2.812350 7.591283 4.539380 5.545661 1.115823 5.141920 6.845213 2.144090 6.519259 7.249874 2.163435 3.163552 6.559473 6.488637 0.000000 2.635497 4.682475 3.113869 2.556167 6.678736 3.994767 4.913558 1.118192 4.760928 6.247602 2.149021 6.126587 6.751188 2.160148 3.427265 5.710718 5.667557 1.766371 0.000000 2.748689 4.517797 2.359682 6.365930 6.150622 2.160873 3.433400 4.266837 1.091848 3.924205 2.835538 2.176200 3.425589 5.300782 5.279656 5.776018 6.751182 4.771173 4.539716 0.000000 4.525345 2.766716 6.077109 7.418250 2.231662 3.430818 2.164253 6.719931 3.925421 1.093029 5.721807 3.426651 2.174002 6.598256 5.818231 2.790651 4.236810 7.685820 7.045239 5.017197 0.000000 4.614639 5.264760 4.671986 8.427878 6.136279 3.389140 3.878849 6.570416 2.155441 3.419653 5.110495 1.090066 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188 189 190 191 192 193 194 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82992 -18.82871 -18.78532 -18.78395 -18.76878 -10.05230 -10.05217 -10.00652 -9.98420 -9.98354 -9.93087 -9.92056 -9.91890 -9.91815 -9.91780 -9.91742 -9.89819 -1.06045 -1.05304 -0.99627 -0.98826 -0.97622 -0.80487 -0.74689 -0.72954 -0.69987 -0.68601 -0.67103 -0.61190 -0.60740 -0.54447 -0.52718 -0.50975 -0.47070 -0.46527 -0.45958 -0.45492 -0.44554 -0.43989 -0.42937 -0.41891 -0.41417 -0.40693 -0.40115 -0.38194 -0.37930 -0.37454 -0.36546 -0.36450 -0.35206 -0.34502 -0.34318 -0.33955 -0.32245 -0.31516 -0.30694 -0.29938 -0.25773 -0.25228 -0.23884 -0.22262 -0.21399 -0.07511 -0.06695 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4.232919 3.765578 5.029267 7.354407 4.253052 2.804899 2.435110 6.488360 2.448542 1.413168 5.102463 1.413732 0.000000 3.459385 3.929083 3.067086 1.256433 5.753070 4.592170 4.817660 1.551135 5.820930 6.188252 2.502136 6.998020 7.148443 0.000000 4.511277 4.712726 3.273043 2.444269 6.668281 5.490195 5.628430 2.602925 6.666347 6.906128 3.257731 7.776557 7.875295 1.515523 0.000000 3.910019 1.434949 4.538655 4.149427 1.242093 3.612489 2.486777 4.915366 4.839346 3.111373 4.261697 5.184510 4.472493 4.602261 5.443852 0.000000 4.620050 2.391137 4.861910 3.437881 2.474782 4.695031 3.744379 4.883509 6.036505 4.520146 4.599583 6.544312 5.900088 4.109382 4.797445 1.506979 0.000000 3.150590 4.920778 2.785020 3.253019 6.996236 4.453318 5.253686 1.104435 5.282656 6.604920 2.143596 6.628238 7.189771 2.181081 2.716832 5.965803 5.905264 0.000000 2.392442 4.189231 3.330759 2.587389 5.876090 3.807578 4.550043 1.099138 4.762847 5.937593 2.162066 6.101162 6.589600 2.181453 3.501391 4.994532 5.046557 1.812317 0.000000 2.664341 4.566949 3.956457 6.543221 6.005832 2.160563 3.437489 4.739959 1.094048 3.935134 3.618564 2.194644 3.450568 6.014721 6.867322 5.731478 6.831226 5.088558 4.678515 0.000000 4.620253 2.756572 5.101001 6.613546 2.625327 3.434306 2.170800 6.470325 3.933496 1.092207 5.228267 3.449274 2.184847 6.649907 7.293814 2.939091 4.301426 7.342921 6.656294 5.027215 0.000000 4.621481 5.333847 5.596147 8.349738 6.137527 3.421853 3.917349 6.916426 2.174593 3.447452 5.582023 1.094564 2.181061 7.954089 8.715047 6.259850 7.634322 7.387789 6.923450 2.529639 4.354576 0.000000 5.327375 4.660137 6.030110 8.364873 4.796438 3.899671 3.424700 7.573715 3.440624 2.170297 6.175918 2.178666 1.094774 8.190363 8.873341 5.193645 6.637017 8.270630 7.679743 4.359585 2.509435 2.513565 0.000000 5.096331 5.703134 3.864155 3.133050 7.695206 6.194844 6.512483 2.909399 7.266218 7.816076 3.809580 8.456024 8.692035 2.160173 1.107218 6.485632 5.859440 2.612405 3.758266 7.317676 8.278383 9.332850 9.712760 0.000000 4.287898 4.426962 2.551533 3.185789 6.564232 5.075984 5.201696 2.794759 6.173529 6.390771 2.934215 7.205110 7.294065 2.153897 1.106424 5.348031 4.900992 2.853780 3.843662 6.409879 6.795015 8.115645 8.257750 1.777396 0.000000 5.308345 5.007020 4.107402 2.599114 6.730703 6.187720 6.106090 3.542015 7.443792 7.320411 4.144966 8.469854 8.411478 2.165118 1.100325 5.497757 4.585945 3.776571 4.326952 7.749113 7.558746 9.455586 9.364598 1.800669 1.813204 0.000000 4.925969 2.621897 4.627423 3.636869 3.191494 4.971713 3.995402 4.994102 6.309375 4.726039 4.632807 6.794603 6.116976 4.085011 4.422727 2.151645 1.104023 5.912637 5.382496 7.113198 4.456858 7.884552 6.828924 5.521162 4.391541 4.100168 0.000000 4.250601 2.660231 4.610762 2.416619 3.170754 4.656365 4.005115 4.121259 6.041747 5.030192 4.146338 6.763664 6.333822 3.258810 4.125669 2.154653 1.104801 5.145706 4.202663 6.696226 5.020672 7.845638 7.181109 5.118341 4.432230 3.963367 1.774970 0.000000 5.599607 3.345242 5.960800 4.185289 2.643850 5.623265 4.599332 5.867530 6.919835 5.194242 5.666447 7.326953 6.574972 5.022052 5.702688 2.142893 1.099277 6.899405 5.936675 7.744456 4.811606 8.401048 7.211924 6.743613 5.889301 5.360941 1.804220 1.805944 0.000000 0.6716603 0.3577112 0.2582598 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7275 LenP2D= 23963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.61D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 29 MxSgA2= 29. 1 Closed 1 0 1 -839.125237359042 -838.926237416573 0.198999942469 -839.386581122459 -0.460343705886 -839.475701891859 -0.089120769400 -839.532859054603 -0.057157162744 -839.540411724292 -0.007552669688 -839.541308305393 -0.000896581102 -839.541366979592 -0.000058674198 -839.541372401326 -0.000005421734 -839.541380045435 -0.000007644109 -839.541379931980 0.000000113456 -839.541380390332 -0.000000458353 -839.541380469668 -0.000000079336 -839.541380492702 -0.000000023034 -839.541380493421 -0.000000000719 -839.541380493505 -0.000000000085 -839.541380493520 -0.000000000015 -839.541380493516 0.000000000004 -839.541380494 18 8.367909199425e+02 -4.381326067616e+03 1.496227696462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.19944953e-01 -8.66670103e-03 -2.95503837e-01 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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001027577 -0.007346884 0.012182419 -0.010245625 0.001835389 -0.006372769 0.009216165 0.049529365 -0.051986968 -0.054229890 -0.042298098 0.035468306 0.060983500 -0.006403118 0.034612334 0.007366462 -0.005300526 0.003263274 -0.002769262 0.010472988 -0.002875942 -0.020074468 0.016801177 0.003560030 -0.004475459 0.010865165 -0.002046071 0.012574208 -0.007966580 0.001276220 -0.018136256 -0.034178294 0.037318724 0.003348275 0.010054003 -0.002506133 0.010393710 0.000882654 0.000352180 0.041827284 0.033504825 -0.026426846 0.016709799 -0.013868258 -0.007886003 -0.051166100 -0.001382883 -0.025235875 -0.015696474 -0.017519340 0.005223221 0.005886800 -0.002872352 0.000938728 0.004425805 -0.004176450 -0.005579695 0.001233415 -0.000429758 0.001077833 -0.001209468 0.002585031 -0.001242622 0.001221497 0.002900268 -0.000703943 0.002967131 0.000339481 0.000069036 -0.000766806 0.005496205 -0.003851063 -0.004978413 0.000715169 -0.001042558 -0.003787346 -0.001888164 0.001238313 0.002738672 -0.001550333 0.000099808 0.004756519 0.001905314 0.000460133 0.002913904 -0.000705997 0.000615931 0.060983500 0.018308037 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -839.562199913122 -839.563281861928 -0.001081948807 -839.563286543723 -0.000004681795 -839.563287405561 -0.000000861838 -839.563292128506 -0.000004722946 -839.563392472420 -0.000100343914 -839.563392835688 -0.000000363267 -839.563392743273 0.000000092415 -839.563392864142 -0.000000120869 -839.563392872017 -0.000000007875 -839.563392872253 -0.000000000237 -839.563392872311 -0.000000000058 -839.563392872321 -0.000000000010 -839.563392872 13 8.357076667206e+02 -4.353124721394e+03 1.483130169814e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828735 -18.821219 -18.782141 -18.779113 -18.775039 -10.054585 -10.044501 -10.017489 -9.983741 -9.982534 -9.936808 -9.925430 -9.923075 -9.921934 -9.921419 -9.910886 -9.907449 -1.033410 -1.019199 -0.975065 -0.961276 -0.950866 -0.795590 -0.739063 -0.713338 -0.700118 -0.678312 -0.669684 -0.600290 -0.590903 -0.545030 -0.520308 -0.498363 -0.470863 -0.456227 -0.449248 -0.439687 -0.436866 -0.429316 -0.422895 -0.410141 -0.407443 -0.402675 -0.397804 -0.383811 -0.370903 -0.365756 -0.359846 -0.354057 -0.349231 -0.347546 -0.335396 -0.331187 -0.325935 -0.314016 -0.287462 -0.284921 -0.252206 -0.242938 -0.235183 -0.224405 -0.222210 -0.092926 -0.066444 -0.060138 -0.048638 -0.039965 0.028847 0.073706 0.083492 0.089648 0.104816 0.108264 0.114791 0.122967 0.125560 0.129853 0.134517 0.135098 0.139895 0.142675 0.150252 0.160111 0.164755 0.177424 0.180435 0.180716 0.189109 0.209822 0.218804 0.224783 0.233417 0.241966 0.252229 0.255556 0.260296 0.267871 0.275167 0.283586 0.294768 0.304140 0.326614 0.331209 0.335359 0.343262 0.349855 0.354415 0.363279 0.365352 0.374861 0.382912 0.383293 0.389433 0.399026 0.414263 0.417479 0.423257 0.428428 0.441342 0.463969 0.474162 0.478408 0.486132 0.490465 0.494976 0.515368 0.531423 0.556708 0.581777 0.597165 0.603846 0.622671 0.638495 0.640611 0.667765 0.673959 0.684130 0.708108 0.722696 0.726556 0.767477 0.775889 0.814911 0.833600 0.836415 0.853564 0.869134 0.891720 0.907405 0.916200 0.928223 0.939358 0.949345 0.968332 0.979140 1.000421 1.022398 1.033385 1.072264 1.094374 1.104541 1.119202 1.123675 1.138166 1.155873 1.184790 1.196312 1.243552 1.271523 1.305717 1.332418 1.451466 1.626420 1.633694 1.708212 1.730741 1.761083 22.271529 22.327873 22.362945 22.461540 22.511920 22.564170 22.589684 22.609356 22.618884 22.625946 22.645924 22.756010 41.498054 41.506174 41.521354 41.531502 41.546062 29.114896 29.115140 29.116500 29.116856 29.116720 15.957707 15.958636 15.958041 15.955888 15.955555 15.953962 15.954591 15.954499 15.956002 15.956109 15.954588 15.954277 2.471494 2.533810 2.651456 2.786662 2.844991 1.602763 1.601024 1.667225 1.676481 1.587735 1.577895 1.824242 1.647440 1.601175 1.712107 1.723707 1.421442 1.384443 1.591852 1.703643 1.355897 1.648417 1.570218 1.732177 1.594894 1.440411 1.357931 1.728128 1.577353 1.263183 1.738817 1.455706 1.681931 1.612705 1.530238 1.629539 1.785794 1.811838 2.237041 2.261196 2.289625 2.212406 1.638987 1.866188 2.171660 2.121141 1.997408 2.088486 1.689941 1.916532 2.317446 1.824671 2.051181 1.692800 1.414267 1.229283 1.377482 1.399335 1.241099 1.332393 1.606924 1.166623 1.275089 1.379749 1.587919 1.386713 1.890894 1.210417 2.031770 1.648539 1.184429 1.231957 1.218729 1.356284 1.495304 1.412416 1.347662 1.544927 1.911189 1.298850 1.639716 1.645214 1.384478 1.447807 1.745085 1.651947 1.867741 1.892914 1.748408 2.024862 1.744777 2.170414 2.243731 1.903363 2.250616 2.143452 1.891858 1.798877 2.002165 1.768986 1.913936 1.774144 1.925748 2.584225 1.833401 2.502915 2.162421 2.724199 2.334768 2.280920 2.271810 2.659660 2.557219 2.989523 2.169498 2.074017 2.439792 2.499046 2.313077 2.866173 2.359364 2.685074 2.454330 2.732767 2.405105 2.768198 2.714566 2.664252 2.774373 2.766942 2.809746 2.894923 2.922927 2.926536 2.963151 2.872638 2.816078 2.941168 2.824124 2.937697 2.896282 2.641624 2.713685 2.713275 2.720018 2.718409 2.810572 2.907184 2.667424 2.716958 2.822805 2.728717 2.876679 2.893656 2.878827 5.083437 5.062983 5.372336 5.375045 5.315478 57.406086 57.411002 57.404711 57.404402 57.406652 57.406653 57.375776 57.397665 57.389324 57.393983 57.395957 57.382840 105.846941 105.847712 105.842328 105.842491 105.842022 8.357076667206D+02 PT11480.200S 2018-04-20T23:46:32.000+02:00 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 O O O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.275278 -0.299147 -0.165900 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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 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 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 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 1.13237 0.85928 0.94992 0.90371 1.02572 1.23444 1.16787 0.23321 0.42132 0.35757 1.13235 0.85932 0.94623 0.90565 1.23433 1.02799 1.16949 0.43208 0.21610 0.37702 1.13254 0.85911 0.97923 0.85205 1.24383 1.06027 1.06989 0.37163 0.37497 0.25459 1.13255 0.85913 0.97771 0.86897 0.95586 1.26557 1.14273 0.35845 0.37875 0.27364 1.13255 0.85913 0.98010 0.85314 1.05472 1.24753 1.07207 0.28747 0.40992 0.30621 1.17440 0.81394 0.76824 0.34446 0.72988 0.95568 0.85953 -0.03652 -0.04431 0.19723 1.17440 0.81396 0.77058 0.30551 0.92216 0.77475 0.84884 -0.03922 -0.07052 0.19839 1.17421 0.81414 0.72942 0.69536 0.86197 0.87823 0.96850 0.11904 0.10760 0.23407 1.17437 0.81409 0.75397 0.54011 0.92990 0.91851 0.77398 0.06081 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H H H -0.285393 -0.300568 -0.198104 -0.213353 -0.202846 0.237450 0.301159 -0.582542 -0.333113 -0.298898 0.248745 -0.217306 -0.219681 0.250396 -0.753827 0.253332 -0.761598 0.240147 0.286245 0.253012 0.267155 0.234641 0.234004 0.235898 0.283455 0.251553 0.245469 0.300132 0.244440 0.00000 -5.62225590e-01 4.53080459e-01 -9.10963868e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4290 1.1516 -2.3154 2.9546 -84.4696 -86.9558 -109.5226 2.1569 4.2704 4.3808 9.1797 6.6935 -15.8732 2.1569 4.2704 4.3808 20.0979 35.3662 -14.4489 24.3067 41.4168 -46.4872 -20.3683 4.9992 -12.7578 -3.7385 -2602.6247 -1711.2400 -847.8838 -418.1384 -243.5537 -403.0506 114.9231 -399.5467 168.0522 -793.9260 -637.9115 -461.2642 110.7626 -110.1681 -127.9902 0 -839.5633929 7.812E-9 2.263E-5 6.8248929,4.9764724,-11.8013653,1.6035778,3.1749385,3.2569905 C01 [X(C12H12O5)] -0.5622256 0.4530805 -0.9109639 @ 0.000021949 0.000026364 -0.000012302 -0.000004282 0.000008659 -0.000070626 0.000011654 -0.000002155 0.000009164 0.000021736 0.000015053 -0.000004702 -0.000036101 0.000011959 -0.000020221 -0.000014973 -0.000060370 -0.000008307 -0.000011951 0.000016045 0.000074642 0.000028823 -0.000048303 0.000001192 0.000023769 0.000003912 -0.000016146 -0.000054499 -0.000012843 0.000008801 -0.000016566 0.000021131 0.000013294 -0.000015401 0.000008240 0.000002962 0.000017668 -0.000025107 -0.000010513 0.000001560 -0.000018468 0.000010355 -0.000059029 0.000007507 0.000016209 0.000085557 0.000007146 0.000022751 -0.000009412 0.000014626 0.000002355 -0.000006061 0.000010252 0.000003228 -0.000003593 0.000009274 -0.000003274 -0.000008611 -0.000003979 -0.000009432 0.000022105 0.000001596 -0.000002233 0.000003775 -0.000008181 -0.000005000 0.000000002 -0.000011029 0.000001316 0.000022200 -0.000004590 -0.000004278 0.000012761 -0.000006665 0.000003615 0.000006658 -0.000001782 -0.000002523 -0.000013349 0.000014588 0.000005226 -0.000018823 0.000018186 -0.000014201 -0.000007566 0.000008932 0.000008649 224.1253999999999 AuxInfo=1/0/N:15,17,13,12,10,9,8,14,16,7,6,11,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1/rA:29OOO1O1O1C3C3CC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s6;s7;s1s3s8;s9;s10s12;s4s8;s14;s2s5;s16;s8;s8;s9;s10;s12;s13;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000298117 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1253999999999 0 1 AuxInfo=1/0/N:15,17,13,12,10,9,8,14,16,7,6,11,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1/rA:29OOO1O1O1C3C3CC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s6;s7;s1s3s8;s9;s10s12;s4s8;s14;s2s5;s16;s8;s8;s9;s10;s12;s13;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24276.inp" -scrdir="/scratch/" chk=000298117-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 000298117 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 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| 0.000127 0.000039 0.051661 0.017288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.601150e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1194.7234792692 194 456 194 62 62 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 29 29 29 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 0 224.1253999999999 AuxInfo=1/0/N:15,17,13,12,10,9,8,14,16,7,6,11,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1/rA:29OOO1O1O1C3C3CC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s6;s7;s1s3s8;s9;s10s12;s4s8;s14;s2s5;s16;s8;s8;s9;s10;s12;s13;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.741240 0.000000 2.349273 3.181386 0.000000 3.883714 3.867289 3.994351 0.000000 4.596291 2.356325 5.531306 5.237689 0.000000 1.430539 2.406780 2.809933 4.930441 4.047963 0.000000 2.453089 1.420377 3.278643 4.941581 2.854638 1.415418 0.000000 2.400154 3.949015 2.472916 2.440510 5.933135 3.733176 4.391722 0.000000 2.451670 3.712872 3.704700 6.244794 5.052696 1.404263 2.454543 4.753649 0.000000 3.743291 2.497601 4.415980 6.275727 3.001633 2.444675 1.409278 5.783709 2.841343 0.000000 1.413730 3.007418 1.244430 3.302425 5.215496 2.442212 3.146926 1.523166 3.469028 4.472347 0.000000 3.738314 4.239591 4.739956 7.345912 5.132267 2.429776 2.822788 6.062704 1.413347 2.456216 4.703044 0.000000 4.232919 3.765578 5.029267 7.354408 4.253052 2.804899 2.435110 6.488360 2.448542 1.413168 5.102463 1.413733 0.000000 3.459385 3.929084 3.067086 1.256433 5.753071 4.592170 4.817660 1.551135 5.820930 6.188252 2.502136 6.998020 7.148443 0.000000 4.511277 4.712726 3.273044 2.444268 6.668281 5.490195 5.628429 2.602925 6.666347 6.906128 3.257731 7.776557 7.875295 1.515523 0.000000 3.910020 1.434949 4.538655 4.149427 1.242093 3.612490 2.486777 4.915366 4.839346 3.111374 4.261697 5.184511 4.472493 4.602261 5.443853 0.000000 4.620050 2.391137 4.861910 3.437881 2.474782 4.695031 3.744378 4.883509 6.036505 4.520146 4.599582 6.544312 5.900087 4.109382 4.797444 1.506978 0.000000 3.150590 4.920778 2.785021 3.253019 6.996236 4.453318 5.253686 1.104435 5.282657 6.604920 2.143597 6.628238 7.189772 2.181080 2.716832 5.965804 5.905264 0.000000 2.392441 4.189231 3.330759 2.587389 5.876090 3.807577 4.550043 1.099138 4.762846 5.937592 2.162066 6.101162 6.589600 2.181453 3.501390 4.994532 5.046556 1.812317 0.000000 2.664341 4.566949 3.956457 6.543221 6.005833 2.160563 3.437490 4.739958 1.094048 3.935134 3.618564 2.194644 3.450568 6.014720 6.867321 5.731478 6.831226 5.088558 4.678515 0.000000 4.620253 2.756571 5.101000 6.613546 2.625326 3.434306 2.170799 6.470325 3.933496 1.092208 5.228266 3.449275 2.184847 6.649907 7.293814 2.939091 4.301426 7.342921 6.656293 5.027215 0.000000 4.621481 5.333847 5.596146 8.349738 6.137527 3.421853 3.917349 6.916426 2.174593 3.447451 5.582023 1.094564 2.181061 7.954089 8.715047 6.259850 7.634321 7.387789 6.923450 2.529640 4.354576 0.000000 5.327375 4.660137 6.030109 8.364873 4.796438 3.899670 3.424700 7.573714 3.440624 2.170296 6.175917 2.178666 1.094773 8.190362 8.873341 5.193645 6.637016 8.270630 7.679743 4.359585 2.509435 2.513565 0.000000 5.096331 5.703134 3.864155 3.133049 7.695206 6.194844 6.512483 2.909399 7.266218 7.816076 3.809580 8.456024 8.692035 2.160173 1.107218 6.485633 5.859441 2.612405 3.758265 7.317676 8.278384 9.332850 9.712760 0.000000 4.287897 4.426962 2.551533 3.185789 6.564232 5.075984 5.201695 2.794759 6.173528 6.390770 2.934214 7.205109 7.294064 2.153897 1.106424 5.348031 4.900992 2.853780 3.843661 6.409878 6.795014 8.115645 8.257749 1.777397 0.000000 5.308344 5.007020 4.107402 2.599113 6.730704 6.187720 6.106090 3.542015 7.443792 7.320411 4.144966 8.469854 8.411477 2.165118 1.100325 5.497757 4.585945 3.776571 4.326951 7.749113 7.558746 9.455586 9.364598 1.800669 1.813204 0.000000 4.925969 2.621897 4.627423 3.636869 3.191494 4.971713 3.995402 4.994102 6.309375 4.726039 4.632807 6.794602 6.116975 4.085012 4.422727 2.151645 1.104023 5.912637 5.382496 7.113198 4.456858 7.884552 6.828923 5.521163 4.391542 4.100169 0.000000 4.250601 2.660231 4.610762 2.416620 3.170754 4.656365 4.005114 4.121259 6.041747 5.030192 4.146338 6.763664 6.333821 3.258811 4.125670 2.154652 1.104800 5.145706 4.202662 6.696225 5.020671 7.845638 7.181109 5.118342 4.432230 3.963368 1.774970 0.000000 5.599607 3.345242 5.960800 4.185289 2.643850 5.623265 4.599332 5.867530 6.919836 5.194242 5.666447 7.326953 6.574972 5.022053 5.702689 2.142893 1.099278 6.899406 5.936674 7.744456 4.811606 8.401048 7.211924 6.743613 5.889301 5.360942 1.804219 1.805943 0.000000 C12H12O5 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 0 224.1253999999999 AuxInfo=1/0/N:15,17,13,12,10,9,8,14,16,7,6,11,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.1/rA:29OOO1O1O1C3C3CC3C3C3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s6;s7;s1s3s8;s9;s10s12;s4s8;s14;s2s5;s16;s8;s8;s9;s10;s12;s13;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6716603 0.3577112 0.2582598 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= 8001 NPrTT= 41434 LenC2= 7275 LenP2D= 23963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.61D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -839.140903001727 -838.838346822843 0.302556178885 -839.408558899202 -0.570212076359 -839.497568709990 -0.089009810789 -839.551703657146 -0.054134947156 -839.561590180783 -0.009886523637 -839.563185018357 -0.001594837573 -839.563256370505 -0.000071352148 -839.563263638504 -0.000007268000 -839.563267222379 -0.000003583875 -839.563323257182 -0.000056034803 -839.563323276915 -0.000000019733 -839.563323540812 -0.000000263897 -839.563323684446 -0.000000143634 -839.563323729702 -0.000000045256 -839.563323731095 -0.000000001393 -839.563323731106 -0.000000000011 -839.563323731127 -0.000000000021 -839.563323731131 -0.000000000004 -839.563323731 19 8.357080023387e+02 -4.353125121759e+03 1.483130316420e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614106. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.09D-15 1.11D-09 XBig12= 2.78D+02 6.77D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.09D-15 1.11D-09 XBig12= 1.16D+02 2.52D+00. 87 vectors produced by pass 2 Test12= 9.09D-15 1.11D-09 XBig12= 4.31D-01 6.80D-02. 87 vectors produced by pass 3 Test12= 9.09D-15 1.11D-09 XBig12= 2.53D-04 1.41D-03. 67 vectors produced by pass 4 Test12= 9.09D-15 1.11D-09 XBig12= 3.12D-08 2.05D-05. 8 vectors produced by pass 5 Test12= 9.09D-15 1.11D-09 XBig12= 3.52D-12 1.92D-07. 3 vectors produced by pass 6 Test12= 9.09D-15 1.11D-09 XBig12= 9.18D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 426 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.184 -12.584 151.953 0.923 4.202 95.448 301.073 -12.188 287.752 5.662 0.498 191.714 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1640.900S 2018-04-20T23:53:40.000+02:00 -18.82873 -18.82122 -18.78214 -18.77911 -18.77506 -10.05457 -10.04451 -10.01748 -9.98373 -9.98253 -9.93680 -9.92543 -9.92307 -9.92193 -9.92141 -9.91088 -9.90745 -1.03341 -1.01920 -0.97506 -0.96128 -0.95087 -0.79558 -0.73906 -0.71334 -0.70011 -0.67831 -0.66968 -0.60029 -0.59090 -0.54502 -0.52031 -0.49836 -0.47086 -0.45622 -0.44925 -0.43969 -0.43686 -0.42931 -0.42290 -0.41014 -0.40744 -0.40267 -0.39780 -0.38381 -0.37090 -0.36576 -0.35984 -0.35405 -0.34923 -0.34755 -0.33540 -0.33118 -0.32593 -0.31401 -0.28746 -0.28492 -0.25220 -0.24295 -0.23518 -0.22440 -0.22221 -0.09291 -0.06645 -0.06014 -0.04863 -0.03996 0.02886 0.07372 0.08349 0.08965 0.10483 0.10826 0.11479 0.12297 0.12556 0.12984 0.13453 0.13510 0.13989 0.14267 0.15026 0.16012 0.16476 0.17744 0.18044 0.18072 0.18910 0.20984 0.21881 0.22478 0.23339 0.24195 0.25224 0.25556 0.26031 0.26786 0.27519 0.28360 0.29481 0.30418 0.32663 0.33122 0.33537 0.34328 0.34986 0.35442 0.36328 0.36535 0.37487 0.38292 0.38330 0.38944 0.39906 0.41426 0.41750 0.42327 0.42848 0.44135 0.46400 0.47420 0.47844 0.48615 0.49049 0.49499 0.51540 0.53140 0.55675 0.58176 0.59718 0.60386 0.62269 0.63851 0.64060 0.66778 0.67393 0.68414 0.70811 0.72270 0.72658 0.76749 0.77592 0.81492 0.83362 0.83641 0.85357 0.86914 0.89172 0.90741 0.91620 0.92823 0.93933 0.94930 0.96831 0.97913 1.00042 1.02242 1.03338 1.07225 1.09434 1.10454 1.11918 1.12365 1.13813 1.15586 1.18477 1.19631 1.24356 1.27152 1.30569 1.33241 1.45145 1.62639 1.63373 1.70824 1.73080 1.76109 22.27154 22.32788 22.36294 22.46155 22.51193 22.56417 22.58969 22.60936 22.61888 22.62595 22.64593 22.75602 41.49806 41.50616 41.52136 41.53151 41.54607 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 O O O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.285388 -0.300644 -0.198155 -0.213404 -0.202818 0.237397 0.301324 -0.582458 -0.333091 -0.298994 0.248853 -0.217296 -0.219696 0.250566 -0.753902 0.253296 -0.761622 0.240084 0.286164 0.253020 0.267163 0.234639 0.234010 0.235894 0.283443 0.251566 0.245479 0.300126 0.244442 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 O O O C C C C C C C C C C C C -0.285388 -0.300644 -0.198155 -0.213404 -0.202818 0.237397 0.301324 -0.056210 -0.080071 -0.031830 0.248853 0.017343 0.014314 0.250566 0.017001 0.253296 0.028425 0.00000 -4.67956407e-01 -9.83805255e-01 4.04916524e-01 1.84184128e+02 -1.25838859e+01 1.51952619e+02 9.22989299e-01 4.20201243e+00 9.54475640e+01 -6.2432 -4.2074 -0.0006 -0.0004 0.0004 4.6151 22.1956 29.0753 44.6454 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 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 22.1548 29.0705 44.6318 59.9948 67.2821 81.1270 93.5006 116.5288 149.1633 162.2833 165.9161 208.2201 251.2321 281.5033 308.7066 333.0847 382.4661 443.6219 455.8558 476.2050 502.1836 517.3347 532.7754 549.6723 560.9627 619.4631 640.3934 680.8214 706.0252 749.4663 759.0518 775.1841 808.5075 848.9184 870.6637 883.0951 904.3170 941.6044 981.3857 988.5104 1005.8966 1029.8120 1030.8096 1044.1856 1066.9702 1082.4937 1144.7613 1168.1390 1170.1251 1172.9786 1217.4989 1226.8343 1262.5295 1266.8671 1373.5076 1382.5340 1391.8150 1434.7083 1438.9850 1448.0416 1450.7273 1453.1064 1461.5823 1472.9488 1594.7373 1606.5810 1638.5522 1662.3536 1685.2059 2980.2706 3001.2985 3032.3023 3062.7566 3087.6535 3127.2790 3132.0029 3142.7592 3143.6063 3159.1830 3175.2075 3190.4579 4.9468 7.7037 5.4405 5.4935 6.5962 4.0400 5.3110 3.8201 1.1625 2.0758 1.4717 6.2761 4.5463 8.3823 5.0080 4.1443 2.1679 3.9435 4.3702 4.0826 4.0888 4.2027 3.7533 4.6643 3.4556 5.4412 5.7607 4.5225 4.4392 2.7486 3.1860 2.1895 3.7732 2.5062 2.1863 4.3692 2.1176 1.3991 1.3210 2.1980 2.0758 1.8866 2.0256 1.6368 2.8321 2.7659 1.8802 1.8323 1.6262 1.6687 2.7674 2.1926 1.4786 1.5134 1.2606 9.8673 1.2360 1.0871 2.3178 1.0625 1.0552 1.0651 1.0580 2.7017 7.1403 7.3700 8.4490 9.6844 10.1948 1.0374 1.0376 1.0609 1.0956 1.0969 1.1005 1.1022 1.1007 1.0863 1.0917 1.0976 1.0971 0.0014 0.0038 0.0064 0.0117 0.0176 0.0157 0.0274 0.0306 0.0152 0.0322 0.0239 0.1603 0.1691 0.3914 0.2812 0.2709 0.1868 0.4573 0.5351 0.5455 0.6075 0.6627 0.6277 0.8303 0.6407 1.2302 1.3919 1.2351 1.3037 0.9096 1.0815 0.7752 1.4532 1.0642 0.9765 2.0076 1.0203 0.7309 0.7496 1.2654 1.2375 1.1788 1.2681 1.0515 1.8996 1.9096 1.4517 1.4731 1.3118 1.3528 2.4169 1.9443 1.3886 1.4311 1.4012 11.1122 1.4107 1.3184 2.8278 1.3127 1.3085 1.3251 1.3316 3.4535 10.6990 11.2079 13.3652 15.7677 17.0583 5.4286 5.5070 5.7475 6.0554 6.1613 6.3414 6.3702 6.4053 6.3250 6.4197 6.5197 6.5796 0.6681 2.4220 0.4126 4.1437 0.6189 8.6794 4.1153 6.1172 1.4612 2.6205 2.0265 2.7380 2.1233 2.4480 0.3280 3.5090 1.8049 6.3353 5.1500 6.0249 20.0613 8.1620 0.3036 3.9956 2.5372 5.3851 5.1564 1.8955 5.2986 10.8969 22.0368 78.9857 9.6728 47.0962 24.7381 50.9050 3.4875 3.4323 0.0445 88.4310 36.5361 0.4749 18.4013 9.7045 358.5141 69.4488 143.2459 121.6708 290.0215 90.5610 122.1777 36.9904 34.6164 73.2046 86.5571 2.0469 58.2569 20.5351 10.8093 39.7266 32.5228 20.5126 37.0187 85.8905 16.9976 2.4321 245.3053 58.6361 180.9460 4.1299 4.9111 4.2366 3.7807 5.8619 9.5470 1.3148 9.2739 2.2307 15.5502 11.8034 2.2544 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.07 -0.04 0.03 0.04 0.04 -0.02 -0.03 -0.07 -0.07 0.08 0.25 0.04 -0.07 -0.20 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