Gaussian 09 GINC-KIMIK2022 CBGUSER 000251037 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 200.10399999999993 0 1 AuxInfo=1/0/N:14,15,13,11,12,7,8,6,9,10,4,5,1,2,3/E:(1,2)(4,5)(6,7)(9,10)(11,12)(14,15)/CRV:9.3,10.3,11.1,12.1/rA:33OOOO1O1CCCC3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s2s4;s3s5;s9;s10;s1;s11;s12;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24839.inp" -scrdir="/scratch/" chk=000251037.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 000251037 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 16 16 16 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 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 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 1.0078250 1.0078250 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 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 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 13 7 9 8 10 9 10 7 8 16 17 18 19 20 11 12 14 21 22 15 23 24 25 26 27 28 29 30 31 32 33 1.4402 1.4426 1.4521 1.3829 1.4523 1.3827 1.206 1.2083 1.5381 1.5374 1.1165 1.1048 1.1068 1.1053 1.1063 1.505 1.5039 1.5226 1.1122 1.1129 1.522 1.1137 1.1124 1.0971 1.0923 1.0988 1.1003 1.0968 1.0977 1.1003 1.0966 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 6 7 8 1 1 1 7 7 8 2 2 2 6 6 17 3 3 3 6 6 19 2 2 4 3 3 5 9 9 9 14 14 21 10 10 10 15 15 23 1 1 1 25 25 26 11 11 11 28 28 29 12 12 12 31 31 32 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 9 10 7 8 16 8 16 16 6 17 18 17 18 18 6 19 20 19 20 20 4 11 11 5 12 12 14 21 22 21 22 22 15 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 114.6793 118.878 117.881 101.8966 112.1097 109.6657 112.3711 110.708 109.8599 109.9484 109.9227 102.03 111.1249 112.3537 111.0986 109.5874 109.8304 102.6376 112.3217 111.3797 110.6507 121.7701 107.9528 130.2622 121.8759 107.9518 130.166 110.5054 108.4889 110.4521 110.6488 110.8114 105.8119 110.9279 107.9805 110.4387 110.7908 110.9742 105.558 102.1397 111.0683 109.9198 110.8297 110.4352 112.0272 111.4767 111.0901 111.7979 107.5899 107.168 107.4932 111.3933 111.1216 111.7848 107.6277 107.1128 107.5803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 6 6 6 9 9 9 7 7 10 10 10 8 8 1 1 1 8 8 8 16 16 16 1 1 1 7 7 7 16 16 16 2 2 2 4 4 4 3 3 3 5 5 5 9 9 9 21 21 21 22 22 22 10 10 10 23 23 23 24 24 24 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 13 13 13 7 7 7 9 9 8 8 8 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 7 8 16 25 26 27 6 17 18 4 11 6 19 20 5 12 2 17 18 2 17 18 2 17 18 3 19 20 3 19 20 3 19 20 14 21 22 14 21 22 15 23 24 15 23 24 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 -166.4661 73.1748 -49.1409 172.913 54.7069 -69.8409 -75.9025 46.7378 164.6892 3.7909 -177.481 -99.0326 24.807 142.5215 -8.1138 172.7154 169.6347 47.7068 -77.4732 -70.1895 167.8827 42.7027 53.0633 -68.8645 165.9554 55.156 -67.2108 168.0289 -58.9123 178.7209 53.9606 177.3612 54.9944 -69.7659 134.5648 -103.966 11.5866 -46.8523 74.6169 -169.8305 138.5827 -99.8397 15.1134 -40.4958 81.0818 -163.9651 53.9264 173.9134 -66.0057 -66.256 53.731 173.8119 176.6953 -63.3176 56.7633 53.0815 173.0816 -66.7139 -66.8334 53.1666 173.3711 176.2429 -63.7571 56.4474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 198 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= 8001 NPrTT= 40272 LenC2= 7074 LenP2D= 22865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.00D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00104 0.00248 0.00319 0.00412 0.00517 0.00588 0.00865 0.01381 0.01844 0.02112 0.03012 0.03743 0.04104 0.04257 0.04457 0.04612 0.04897 0.04952 0.05194 0.05315 0.05529 0.05598 0.05613 0.05637 0.05658 0.05662 0.06542 0.08132 0.09084 0.09873 0.10014 0.10602 0.11384 0.11638 0.13197 0.13383 0.13723 0.14067 0.15090 0.15770 0.15888 0.15958 0.16025 0.16049 0.16174 0.16209 0.16320 0.17756 0.20605 0.21867 0.22185 0.22534 0.23000 0.24430 0.25107 0.25143 0.25564 0.26118 0.27484 0.27998 0.29251 0.29909 0.30496 0.31824 0.31888 0.32110 0.32246 0.32394 0.32402 0.32752 0.32961 0.33010 0.33182 0.33226 0.33441 0.33673 0.33690 0.33983 0.34003 0.34049 0.34070 0.34350 0.34532 0.35121 0.38432 0.38656 0.39414 0.41785 0.47710 0.49681 0.85950 1.01034 RFO step: Lambda=-1.43532145D-09. 1 2 0.00059663 0.00000028 0.00000020 0.00000000 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 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 A57 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 2.76488 2.77878 2.81482 2.65589 2.80434 2.65250 2.36372 2.36554 2.90974 2.91286 2.10516 2.08246 2.07822 2.08611 2.08325 2.87296 2.87088 2.90786 2.09089 2.09291 2.90975 2.09478 2.08759 2.08087 2.09739 2.09098 2.08559 2.08653 2.08451 2.08428 2.08659 2.08614 1.99430 2.03455 2.04135 1.81708 1.96882 1.92639 1.96952 1.89926 1.88192 1.92628 1.91961 1.82977 1.90869 1.93389 1.94464 1.92069 1.90678 1.83832 1.94580 1.91824 1.93104 2.14787 1.92084 2.21441 2.15308 1.92159 2.20850 1.96993 1.88671 1.87540 1.94724 1.93776 1.84058 1.96910 1.86378 1.89314 1.92845 1.95416 1.84911 1.84056 1.93512 1.94202 1.90967 1.90679 1.92745 1.94039 1.92475 1.93676 1.89209 1.87338 1.89479 1.93357 1.92570 1.93988 1.89628 1.87650 1.89034 -2.83235 1.30964 -0.79682 2.99001 0.92474 -1.22773 -1.50199 0.60549 2.69799 0.03913 -3.09114 -1.73134 0.41040 2.48513 -0.13054 3.01632 3.08995 0.97595 -1.17431 -1.05249 3.11670 0.96643 1.03560 -1.07840 3.05452 1.01094 -1.10766 3.02780 -1.04251 3.12208 0.97435 -3.14057 1.02401 -1.12371 -3.04917 -0.88686 1.09185 0.10428 2.26659 -2.03788 2.82515 -1.33610 0.64981 -0.31096 1.81097 -2.48630 1.06846 -3.11549 -1.01522 -1.06013 1.03911 3.13938 -3.10777 -1.00853 1.09173 0.96782 3.06851 -1.11733 -1.11709 0.98359 3.08093 3.10942 -1.07308 1.02427 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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-0.00004 -0.00004 -0.00005 0.00005 0.00008 0.00019 0.00018 0.00020 0.00019 0.00018 0.00020 0.00020 0.00019 0.00020 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 0.00059 0.00057 0.00061 0.00058 0.00056 0.00061 0.00018 0.00020 0.00019 0.00020 0.00022 0.00021 0.00007 0.00006 0.00005 0.00010 0.00008 0.00008 0.00006 0.00004 0.00004 0.00011 0.00011 0.00011 0.00009 0.00009 0.00009 0.00009 0.00009 0.00010 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00004 0.00004 0.00001 0.00000 -0.00001 0.00001 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0.00000 0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00005 0.00009 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00003 0.00003 0.00010 0.00012 0.00011 0.00000 0.00002 -0.00007 -0.00007 -0.00007 0.00006 0.00007 0.00023 0.00022 0.00024 0.00023 0.00022 0.00024 0.00023 0.00023 0.00025 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00004 -0.00002 0.00078 0.00076 0.00086 0.00080 0.00078 0.00088 0.00028 0.00032 0.00029 0.00029 0.00033 0.00031 0.00014 0.00012 0.00011 0.00015 0.00014 0.00012 0.00008 0.00007 0.00005 0.00009 0.00010 0.00010 0.00006 0.00006 0.00006 0.00007 0.00007 0.00007 2.76489 2.77878 2.81482 2.65590 2.80435 2.65250 2.36371 2.36553 2.90974 2.91285 2.10516 2.08246 2.07822 2.08611 2.08325 2.87297 2.87088 2.90789 2.09087 2.09290 2.90974 2.09478 2.08760 2.08087 2.09739 2.09098 2.08559 2.08653 2.08452 2.08428 2.08659 2.08614 1.99431 2.03456 2.04136 1.81705 1.96884 1.92639 1.96954 1.89928 1.88191 1.92630 1.91961 1.82979 1.90869 1.93387 1.94463 1.92071 1.90678 1.83832 1.94579 1.91824 1.93104 2.14786 1.92086 2.21440 2.15308 1.92158 2.20851 1.96991 1.88672 1.87540 1.94724 1.93771 1.84067 1.96911 1.86379 1.89312 1.92848 1.95415 1.84909 1.84057 1.93512 1.94203 1.90967 1.90679 1.92744 1.94039 1.92475 1.93675 1.89208 1.87341 1.89478 1.93358 1.92571 1.93989 1.89628 1.87648 1.89034 -2.83235 1.30962 -0.79682 2.99004 0.92476 -1.22771 -1.50189 0.60560 2.69809 0.03913 -3.09112 -1.73140 0.41033 2.48506 -0.13049 3.01639 3.09017 0.97617 -1.17407 -1.05226 3.11692 0.96667 1.03583 -1.07817 3.05477 1.01092 -1.10769 3.02779 -1.04251 3.12207 0.97436 -3.14060 1.02398 -1.12373 -3.04839 -0.88610 1.09272 0.10508 2.26737 -2.03700 2.82543 -1.33578 0.65011 -0.31067 1.81130 -2.48599 1.06860 -3.11536 -1.01512 -1.05998 1.03925 3.13950 -3.10769 -1.00846 1.09178 0.96792 3.06860 -1.11724 -1.11704 0.98365 3.08099 3.10949 -1.07301 1.02434 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.002972 0.000597 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.508441e-09 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 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 13 7 9 8 10 9 10 7 8 16 17 18 19 20 11 12 14 21 22 15 23 24 25 26 27 28 29 30 31 32 33 1.4631 1.4705 1.4895 1.4054 1.484 1.4036 1.2508 1.2518 1.5398 1.5414 1.114 1.102 1.0997 1.1039 1.1024 1.5203 1.5192 1.5388 1.1064 1.1075 1.5398 1.1085 1.1047 1.1011 1.1099 1.1065 1.1036 1.1041 1.1031 1.103 1.1042 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 6 7 8 1 1 1 7 7 8 2 2 2 6 6 17 3 3 3 6 6 19 2 2 4 3 3 5 9 9 9 14 14 21 10 10 10 15 15 23 1 1 1 25 25 26 11 11 11 28 28 29 12 12 12 31 31 32 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 9 10 7 8 16 8 16 16 6 17 18 17 18 18 6 19 20 19 20 20 4 11 11 5 12 12 14 21 22 21 22 22 15 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 114.2651 116.5713 116.9606 104.1111 112.8053 110.3741 112.8453 108.8194 107.8262 110.3679 109.9858 104.8383 109.3597 110.8036 111.4198 110.0474 109.2507 105.3279 111.4859 109.9069 110.6406 123.064 110.0558 126.8766 123.3625 110.0989 126.5378 112.8689 108.1008 107.4525 111.5688 111.0255 105.4577 112.821 106.7869 108.4689 110.4921 111.9652 105.9461 105.4565 110.874 111.2698 109.4161 109.2509 110.4346 111.1764 110.2799 110.9682 108.4086 107.3369 108.5636 110.7854 110.3347 111.1472 108.6491 107.5153 108.3085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 D57 D58 D59 D60 D61 D62 D63 13 13 13 6 6 6 9 9 9 7 7 10 10 10 8 8 1 1 1 8 8 8 16 16 16 1 1 1 7 7 7 16 16 16 2 2 2 4 4 4 3 3 3 5 5 5 9 9 9 21 21 21 22 22 22 10 10 10 23 23 23 24 24 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 6 6 6 13 13 13 7 7 7 9 9 8 8 8 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 7 8 16 25 26 27 6 17 18 4 11 6 19 20 5 12 2 17 18 2 17 18 2 17 18 3 19 20 3 19 20 3 19 20 14 21 22 14 21 22 15 23 24 15 23 24 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 -162.2815 75.0366 -45.6545 171.315 52.9836 -70.3439 -86.0579 34.6919 154.5833 2.242 -177.1095 -99.1983 23.5142 142.3875 -7.4797 172.8222 177.041 55.9178 -67.2832 -60.3033 178.5735 55.3724 59.3354 -61.7878 175.0111 57.9227 -63.4642 173.4804 -59.7313 178.8818 55.8264 -179.9414 58.6716 -64.3838 -174.7044 -50.8132 62.5587 5.975 129.8662 -116.7619 161.8693 -76.553 37.2316 -17.8169 103.7608 -142.4546 61.2182 -178.5042 -58.1681 -60.7408 59.5368 179.873 -178.0621 -57.7845 62.5516 55.4523 175.8124 -64.0185 -64.0048 56.3554 176.5245 178.1569 -61.483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.10399999999993 AuxInfo=1/0/N:14,15,13,11,12,7,8,6,9,10,4,5,1,2,3/E:(1,2)(4,5)(6,7)(9,10)(11,12)(14,15)/CRV:9.3,10.3,11.1,12.1/rA:33OOOO1O1CCCC3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s2s4;s3s5;s9;s10;s1;s11;s12;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.614422 0.000000 2.855200 3.670552 0.000000 4.009013 2.263428 5.263577 0.000000 3.284513 5.592933 2.266327 6.651137 0.000000 1.440179 2.449120 2.443297 3.106428 3.568465 0.000000 2.313683 1.452067 2.948838 2.731338 4.646787 1.538092 0.000000 2.470679 3.070188 1.452314 4.240178 2.717029 1.537357 2.555219 0.000000 4.261327 1.382938 4.834725 1.205973 6.536284 3.114222 2.441443 3.938059 0.000000 3.181376 4.965268 1.382680 6.360661 1.208280 3.313900 4.038993 2.428812 6.080522 0.000000 5.670122 2.336795 5.747989 2.462805 7.598451 4.411460 3.714394 4.900194 1.505001 7.081457 0.000000 4.170436 5.708235 2.335671 7.345149 2.462884 4.436291 4.760548 3.703497 6.964879 1.503905 7.907019 0.000000 1.442643 4.814960 3.631160 4.822687 3.135851 2.427004 3.658912 3.088156 5.261566 3.552695 6.655536 4.715177 0.000000 6.714547 3.531602 7.133096 3.004242 8.963901 5.601152 4.771371 6.300568 2.487724 8.446944 1.522604 9.224172 7.696750 0.000000 5.471279 7.111923 3.560196 8.741166 2.978005 5.757687 6.228614 4.829821 8.352646 2.492677 9.231883 1.522008 5.750507 10.602524 0.000000 2.098346 2.671558 3.409201 2.522291 4.275966 1.116534 2.197019 2.185495 2.814805 4.238262 4.114503 5.473821 2.620809 5.220461 6.723799 0.000000 2.465842 2.102933 3.878316 2.591690 5.336749 2.193423 1.104783 3.507895 2.655806 4.798535 4.038691 5.434570 3.779691 4.790949 6.931698 2.609694 0.000000 2.738112 2.000870 2.542913 3.761876 4.477533 2.210358 1.106815 2.720812 3.269937 3.627926 4.310403 4.043834 4.141771 5.400048 5.537517 3.123060 1.823713 0.000000 2.831061 4.046588 2.102374 4.863881 2.309483 2.208139 3.527165 1.105287 4.721973 2.527406 5.668534 3.993164 2.902040 7.063767 4.866186 2.524950 4.370951 3.778608 0.000000 3.419781 2.745336 2.009044 4.149811 3.607794 2.197161 2.782303 1.106336 3.590310 3.198947 4.252027 4.308766 4.120146 5.735671 5.378250 2.607311 3.843194 2.919019 1.818830 0.000000 5.986957 2.954635 5.917819 2.898089 7.622096 4.636270 4.280845 4.912083 2.136292 7.223753 1.112228 8.180172 6.799430 2.179392 9.410624 4.186143 4.739885 4.921792 5.515975 4.160696 0.000000 5.928745 2.348063 5.533470 3.312039 7.567540 4.652947 3.790915 4.918281 2.161948 6.909572 1.112878 7.576745 7.031594 2.181946 8.869853 4.601114 4.264333 4.106289 5.786764 4.155537 1.774848 0.000000 3.980001 5.895323 2.915297 7.393900 2.927926 4.553499 4.761792 4.181910 7.125942 2.129808 8.191618 1.113688 4.553511 9.406485 2.181776 5.615239 5.228551 4.045760 4.527235 4.916954 8.574627 7.917833 0.000000 4.537872 5.333116 2.354773 7.208265 3.305639 4.553163 4.566452 3.806218 6.668655 2.160468 7.467272 1.112417 5.337857 8.768977 2.183132 5.625147 5.302397 3.682025 4.330809 4.168113 7.798969 7.002227 1.772666 0.000000 1.987594 5.556810 4.315515 5.515668 3.627967 3.289813 4.267819 4.031670 6.024755 4.029546 7.474166 4.949687 1.097100 8.421477 5.937702 3.565513 4.177975 4.649023 3.905893 5.091187 7.714283 7.842446 4.554621 5.654062 0.000000 2.099314 4.901855 4.353050 4.438376 3.975758 2.673429 3.948016 3.483605 5.060232 4.454282 6.435446 5.711536 1.092251 7.387300 6.739366 2.386311 3.987057 4.659048 3.209874 4.371619 6.487619 6.968507 5.614247 6.275304 1.802458 0.000000 2.090170 5.217576 3.279815 5.502485 2.237934 2.774232 4.147453 2.846378 5.786082 2.935917 7.073897 4.218932 1.098823 8.250904 5.053270 3.069023 4.506694 4.471987 2.356453 3.907673 7.108312 7.359605 4.238318 4.954570 1.803566 1.816777 0.000000 6.740197 3.988918 7.533033 2.770472 9.180252 5.714782 5.056582 6.563912 2.711303 8.783433 2.180754 9.667143 7.582579 1.100288 11.056151 5.155365 4.936821 5.847048 7.223576 6.111869 2.577780 3.105401 9.799329 9.320686 8.280509 7.135328 8.210692 0.000000 7.706223 4.395464 7.894290 4.031625 9.771527 6.523279 5.725244 7.071379 3.446515 9.239054 2.173271 10.001092 8.672680 1.096791 11.334081 6.136689 5.830475 6.279492 7.810374 6.387960 2.490783 2.553767 10.254867 9.486263 9.439762 8.351762 9.166052 1.772842 0.000000 6.792280 3.632891 7.291445 3.307178 9.200656 5.812892 4.745065 6.623534 2.810020 8.590337 2.182761 9.226145 7.892045 1.097673 10.655545 5.580258 4.606266 5.264193 7.484314 6.141270 3.102377 2.523314 9.309366 8.719867 8.512215 7.674891 8.516026 1.768761 1.769636 0.000000 5.509747 7.621280 4.005095 9.040842 2.741057 5.962470 6.642623 5.088835 8.780094 2.710762 9.753037 2.179218 5.514595 11.124275 1.100328 6.848001 7.286202 6.085465 4.915119 5.774340 9.881744 9.496870 2.582764 3.105150 5.615495 6.494987 4.725086 11.487550 11.896276 11.220434 0.000000 6.241776 7.801953 4.417380 9.513105 4.011574 6.598862 6.900827 5.768577 9.093119 3.449059 9.955303 2.172965 6.601161 11.283347 1.096560 7.615517 7.537722 6.104201 5.898937 6.286154 10.209885 9.526069 2.490162 2.558593 6.674095 7.630527 5.983343 11.782997 12.011976 11.253116 1.773116 0.000000 5.985749 7.244309 3.692356 8.955013 3.262648 6.037142 6.545973 4.884327 8.473271 2.821934 9.213464 2.181875 6.260536 10.642765 1.097417 6.944572 7.370434 5.871504 4.861879 5.250815 9.294263 8.797441 3.103872 2.522780 6.602661 7.167253 5.477852 11.141970 11.294125 10.772509 1.767959 1.770229 0.000000 1.2603910 0.2411839 0.2170010 -10.02643 -10.02596 -9.95924 -9.95316 -9.94930 -9.92343 -9.91416 -9.91179 -9.89093 -9.88799 -1.03077 -1.02897 -0.95563 -0.94765 -0.94163 -0.73772 -0.72478 -0.70585 -0.65831 -0.63049 -0.59186 -0.57949 -0.54852 -0.51163 -0.48119 -0.46469 -0.46308 -0.44725 -0.43988 -0.42724 -0.42569 -0.41253 -0.40297 -0.39601 -0.38881 -0.38415 -0.37337 -0.37062 -0.35368 -0.34420 -0.33510 -0.33061 -0.32913 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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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.13233 0.85942 0.94104 0.90725 1.21382 1.08563 1.13450 0.36020 0.27384 0.37144 1.13234 0.85932 0.94869 0.87765 1.03025 1.22645 1.18761 0.18631 0.40907 0.39431 1.13235 0.85931 0.94894 0.88260 1.01846 1.18112 1.24259 0.16454 0.36991 0.44560 1.13244 0.85923 0.97348 0.83035 1.26978 1.06645 1.07982 0.42673 0.25804 0.31033 1.13243 0.85924 0.97078 0.83741 1.26967 1.09625 1.05316 0.42403 0.20940 0.37862 1.17443 0.81404 0.74893 0.53664 0.85088 0.91659 0.79102 0.04307 0.11643 0.02314 1.17441 0.81406 0.75089 0.63924 0.79495 0.93492 0.86282 0.11285 0.14100 0.14714 1.17436 0.81413 0.74522 0.62563 0.83175 0.85158 0.92553 0.11054 0.15393 0.14347 1.17460 0.81395 0.81182 0.21402 0.82756 0.81540 0.82525 0.05352 0.09458 0.09959 1.17461 0.81395 0.81344 0.20478 0.81539 0.91171 0.73462 0.03647 0.04750 0.13771 1.17421 0.81424 0.72548 0.64363 0.87688 0.92833 0.89085 0.07913 0.19747 0.15484 1.17421 0.81425 0.72628 0.63925 0.89164 0.88362 0.92092 0.09035 0.15345 0.18984 1.17432 0.81427 0.74922 0.67521 0.92691 0.74574 0.98430 0.16405 0.07678 0.22318 1.17421 0.81441 0.72563 0.67695 0.86486 0.93867 0.92054 0.13283 0.23285 0.20332 1.17420 0.81441 0.72547 0.67603 0.86774 0.93861 0.91837 0.13315 0.22841 0.20850 0.51009 0.24303 0.50843 0.23698 0.51027 0.24184 0.50827 0.23997 0.51016 0.25614 0.50563 0.26696 0.50542 0.24675 0.50382 0.25674 0.50574 0.24875 0.51594 0.25311 0.51984 0.27717 0.51201 0.22873 0.50970 0.24829 0.51375 0.26007 0.51276 0.26283 0.50965 0.24845 0.51389 0.26112 0.51301 0.26410 0.3684 1.4974 -1.4505 2.1170 -87.5881 -88.7139 -89.8221 -0.9317 -7.7295 1.8698 1.1199 -0.0058 -1.1141 -0.9317 -7.7295 1.8698 16.0905 18.9955 -46.9095 -11.5296 64.3258 -27.9089 -2.7045 9.9942 -7.6403 9.8228 -5208.2186 -755.7478 -474.8025 -10.1441 -91.3113 17.5563 119.6572 22.8903 133.5365 -1054.2165 -955.9110 -200.5035 55.4677 -11.7048 20.4026 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 0 200.10399999999993 AuxInfo=1/0/N:14,15,13,11,12,7,8,6,9,10,4,5,1,2,3/E:(1,2)(4,5)(6,7)(9,10)(11,12)(14,15)/CRV:9.3,10.3,11.1,12.1/rA:33OOOO1O1CCCC3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s2s4;s3s5;s9;s10;s1;s11;s12;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.708476 0.000000 2.935199 3.587882 0.000000 4.281570 2.336237 5.403443 0.000000 3.347003 5.604587 2.338742 6.930833 0.000000 1.463110 2.487193 2.479210 3.324246 3.631093 0.000000 2.368559 1.489538 2.995715 2.769126 4.733303 1.539767 0.000000 2.502989 3.010010 1.483994 4.398467 2.782946 1.541419 2.567059 0.000000 4.437948 1.405436 4.833365 1.250825 6.655323 3.233969 2.463092 3.964900 0.000000 3.256624 4.919130 1.403640 6.561367 1.251788 3.355168 4.103704 2.461953 6.126646 0.000000 5.848706 2.398348 5.725197 2.481575 7.686413 4.537524 3.786642 4.920671 1.520306 7.095577 0.000000 4.289491 5.715083 2.396613 7.563813 2.477768 4.524373 4.895639 3.779135 7.042384 1.519202 7.951793 0.000000 1.470465 4.908682 3.772831 5.120481 3.271719 2.463996 3.715932 3.151819 5.447571 3.712562 6.833957 4.904260 0.000000 6.872534 3.773899 7.087250 2.901764 8.887528 5.615085 5.009337 6.113338 2.549013 8.419818 1.538776 9.374206 7.692882 0.000000 5.411795 7.210051 3.749819 8.984343 2.914962 5.814717 6.355996 4.998129 8.510411 2.548222 9.422877 1.539775 5.712564 10.823115 0.000000 2.125228 2.721117 3.426761 2.799610 4.335528 1.114003 2.172222 2.160629 2.972357 4.272653 4.267426 5.551712 2.637958 5.094271 6.774831 0.000000 2.560592 2.134282 3.981731 2.464259 5.479458 2.170308 1.101989 3.509873 2.595405 4.944731 4.043772 5.686760 3.839844 5.055760 7.106568 2.506780 0.000000 2.678494 2.065714 2.634256 3.773327 4.546497 2.187043 1.099744 2.794623 3.298977 3.688280 4.428266 4.174319 4.124388 5.784972 5.680494 3.093765 1.819063 0.000000 2.819716 4.006865 2.121586 5.076393 2.342247 2.200254 3.528880 1.103923 4.788735 2.536163 5.723198 4.028516 2.921709 6.778974 4.978189 2.505279 4.351476 3.820933 0.000000 3.441091 2.636675 2.069407 4.193254 3.687170 2.179094 2.785450 1.102406 3.522964 3.258787 4.190336 4.432580 4.144266 5.407423 5.688232 2.519187 3.799466 3.075093 1.814365 0.000000 5.948118 2.568721 5.358766 3.208238 7.309180 4.531825 4.010663 4.561132 2.140283 6.731247 1.106449 7.616207 6.868724 2.200877 9.034852 4.307631 4.524947 4.568004 5.301179 3.658753 0.000000 6.301267 2.650137 6.001595 3.137747 8.128543 5.066141 4.037419 5.441725 2.132581 7.392926 1.107518 8.061581 7.436712 2.194840 9.569561 4.993730 4.267082 4.457070 6.357336 4.729572 1.761828 0.000000 4.002961 5.606797 2.757448 7.363956 3.053829 4.455117 4.615187 4.080239 6.927684 2.123563 7.942989 1.108510 4.769438 9.362722 2.189695 5.538421 5.249677 3.794765 4.476435 4.809255 7.756518 7.981419 0.000000 4.879510 5.548388 2.483076 7.610713 3.258186 4.828660 4.976248 3.954236 6.925664 2.142817 7.658705 1.104706 5.666314 9.136735 2.205396 5.859186 5.860183 4.167135 4.368069 4.352700 7.255269 7.667908 1.766927 0.000000 2.058603 5.711757 4.503941 5.842038 3.775037 3.361337 4.385540 4.124115 6.258664 4.235087 7.703376 5.202688 1.101147 8.551149 5.863916 3.608474 4.331700 4.670284 3.933010 5.153568 7.820591 8.242125 4.903601 6.076159 0.000000 2.134755 4.976294 4.477788 4.722837 4.132848 2.697442 3.963678 3.531784 5.231705 4.611898 6.597716 5.898692 1.109892 7.259142 6.741443 2.389678 3.960509 4.617410 3.241794 4.352769 6.681147 7.317615 5.807826 6.587711 1.804698 0.000000 2.137071 5.309486 3.474902 5.801997 2.422095 2.834344 4.240992 2.945571 5.964488 3.153660 7.237889 4.451696 1.106498 8.158428 5.082866 3.084123 4.600748 4.533994 2.395767 3.969443 7.105799 7.863789 4.542629 5.252409 1.800083 1.820370 0.000000 6.758474 4.090448 7.124308 2.927268 8.707952 5.505036 5.194193 5.978545 2.832911 8.389974 2.193816 9.483052 7.386247 1.103646 10.870871 4.803825 5.255027 6.087129 6.485937 5.304029 2.564772 3.115399 9.535178 9.331988 8.281431 6.830511 7.812997 0.000000 7.858546 4.575027 7.802354 3.989835 9.674818 6.549873 5.917948 6.892883 3.499609 9.163683 2.182834 10.068975 8.697260 1.104146 11.514331 6.074325 6.041478 6.603222 7.558400 6.079562 2.543920 2.525237 10.109404 9.736135 9.583412 8.285181 9.102338 1.790757 0.000000 7.046233 4.124109 7.605472 2.819345 9.390909 5.931690 5.190817 6.661128 2.805972 8.914252 2.190760 9.828406 7.893414 1.103077 11.303769 5.407208 5.004657 5.981658 7.362122 6.083609 3.117100 2.565339 9.699663 9.643070 8.654205 7.430777 8.488008 1.777741 1.792040 0.000000 5.225188 7.560786 4.135450 9.120872 2.741779 5.857764 6.556031 5.194220 8.790054 2.781882 9.823861 2.189238 5.288777 11.160979 1.102955 6.756827 7.202561 5.982139 5.025990 6.029801 9.493734 10.047864 2.565504 3.117836 5.290063 6.336757 4.632913 11.135551 11.923092 11.594151 0.000000 6.206951 7.860750 4.562066 9.716130 3.990671 6.648204 7.009990 5.909158 9.205581 3.498328 10.090127 2.184432 6.611476 11.534732 1.104175 7.661311 7.720502 6.216361 5.996221 6.554108 9.731857 10.133988 2.510404 2.562980 6.672093 7.671170 6.067245 11.661598 12.201594 11.983307 1.792925 0.000000 5.981533 7.561308 4.007380 9.376476 3.048034 6.207465 6.859224 5.161693 8.838466 2.853897 9.642381 2.194549 6.180433 11.024581 1.103937 7.090352 7.702117 6.256595 5.008818 5.734107 9.137246 9.837917 3.111794 2.557653 6.455598 7.133912 5.408859 11.022356 11.658104 11.597485 1.779910 1.789887 0.000000 1.2011282 0.2333244 0.2112985 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= 181 181 181 181 181 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 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 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= 8001 NPrTT= 40272 LenC2= 7051 LenP2D= 22667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.17D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 181 181 181 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -766.655501156791 -766.771842928245 -0.116341771454 -766.850169667230 -0.078326738985 -766.343998191898 0.506171475332 -766.970401286945 -0.626403095048 -767.014645336304 -0.044244049359 -767.016035618266 -0.001390281961 -767.016083832255 -0.000048213989 -767.016093212477 -0.000009380222 -767.016097711189 -0.000004498712 -767.016207975429 -0.000110264241 -767.016208260898 -0.000000285469 -767.016208240315 0.000000020583 -767.016208280978 -0.000000040662 -767.016208288842 -0.000000007865 -767.016208288989 -0.000000000147 -767.016208288996 -0.000000000007 -767.016208289005 -0.000000000009 -767.016208289 18 7.642905502611e+02 -3.921891528299e+03 1.327532620565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44946276e-01 5.89104121e-01 -5.70665211e-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 30 31 32 33 8 8 8 8 8 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 1 1 -0.000747403 0.008554393 0.006842272 -0.000888074 0.020243795 -0.013139468 0.009135549 0.015793364 0.000222737 0.017767815 -0.056721959 0.039242474 -0.031209945 -0.059409435 -0.004318625 0.003656385 0.003615195 0.004069430 -0.003113818 0.004120322 0.000943772 0.009444017 -0.002449573 -0.011620664 -0.013506919 0.047041560 -0.036935019 0.022152227 0.053989778 0.006703518 0.002128520 0.004487687 -0.011767163 -0.001585932 0.009622534 0.007154790 -0.010094443 0.002630470 0.007587042 0.012223800 -0.002615087 0.001552195 -0.012027842 -0.000821917 -0.000176241 -0.000251216 0.004266513 -0.001715349 -0.003008065 -0.003399154 -0.000884416 -0.003125154 -0.007148057 0.004149620 0.001613179 -0.000404134 0.000420060 0.003802282 -0.006410016 0.001480557 0.001140015 -0.000556957 0.003077916 -0.000491781 -0.006784621 0.004201552 -0.000819823 -0.001953868 -0.003264644 -0.000658580 -0.007493484 0.000235960 -0.004006298 -0.007992891 0.000882102 0.006091203 -0.009248231 -0.001508949 -0.003768136 -0.005733694 -0.001904698 -0.000134387 -0.002806599 0.000547238 0.002942258 0.001886321 -0.003601620 -0.001036989 0.003303064 0.003305499 -0.000488359 -0.002496662 0.001051773 -0.002418856 0.004180020 0.001864750 0.001284767 0.000711320 -0.004698399 0.059409435 0.014078462 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -767.032960908442 -767.032976681840 -0.000015773398 -767.032976701656 -0.000000019815 -767.032976704250 -0.000000002595 -767.032976717866 -0.000000013615 -767.032976719049 -0.000000001183 -767.032976719069 -0.000000000020 -767.032976719071 -0.000000000003 -767.032976719 8 7.634548589168e+02 -3.886101177983e+03 1.310204633549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 -18.808860 -18.804922 -18.769038 -18.766161 -18.761486 -10.032071 -10.028719 -9.964510 -9.956388 -9.953804 -9.931792 -9.920235 -9.914801 -9.892627 -9.889012 -1.010338 -1.006147 -0.941233 -0.932944 -0.928270 -0.733850 -0.718779 -0.704172 -0.654801 -0.626350 -0.593437 -0.582286 -0.545806 -0.508177 -0.481395 -0.460698 -0.458169 -0.446857 -0.434035 -0.428467 -0.422580 -0.407962 -0.405103 -0.398161 -0.385600 -0.371407 -0.368865 -0.362918 -0.348935 -0.343597 -0.335254 -0.331447 -0.327291 -0.323976 -0.308854 -0.304928 -0.302233 -0.294739 -0.273620 -0.261352 -0.255179 -0.232850 -0.230438 -0.211669 -0.050325 -0.044869 0.021950 0.046720 0.075843 0.086284 0.094014 0.098849 0.104479 0.111783 0.118393 0.118419 0.135489 0.140380 0.147024 0.157543 0.162558 0.163225 0.164342 0.169326 0.173096 0.174601 0.180069 0.184908 0.187392 0.189432 0.191611 0.192433 0.196856 0.198917 0.211168 0.232191 0.243579 0.256570 0.263498 0.267821 0.269022 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2.545239 2.799726 2.773726 1.600253 1.480966 1.529252 1.609114 1.631604 1.565412 1.508536 1.623969 1.789680 1.669583 1.255066 1.305840 1.500707 1.321583 1.376715 1.364182 1.563923 1.745897 1.733237 1.383534 1.367834 1.422145 1.415860 1.469146 1.431227 1.404495 1.421549 1.245286 1.241202 1.307932 1.332440 1.954368 2.079058 2.141563 2.341659 2.305199 2.411754 2.408973 2.225656 2.247304 2.241659 2.209222 2.058410 1.527840 1.279474 1.393463 1.307247 1.442491 1.226738 1.279036 1.513972 1.472337 2.001718 1.634997 1.652015 0.941969 1.199816 1.099516 1.206980 1.395788 1.196207 1.220644 1.176293 1.172668 1.258389 1.265871 1.223647 1.635539 1.498925 1.730106 1.939772 1.513124 1.548635 1.523238 1.584465 1.638546 1.460996 1.464821 1.572434 1.524396 1.750080 1.893425 1.805040 1.629351 1.660143 2.022793 1.807892 1.588463 2.604783 1.914023 2.395085 2.258953 1.703989 1.815352 2.057672 2.246945 1.996946 2.356465 1.720639 3.211518 2.855893 1.748215 1.834357 2.321833 2.648140 2.426569 2.451451 2.641717 2.585885 2.707939 2.675243 2.661105 2.673994 2.739107 2.743201 3.035959 3.067093 2.879446 2.990768 2.931124 2.822029 2.920925 2.862950 2.985065 2.853082 2.763644 2.774906 2.841456 2.486799 2.565583 2.638627 2.606802 2.607758 2.648627 2.676210 2.655653 2.698554 2.913448 2.717578 2.787950 2.905351 2.983307 2.921336 2.936161 2.884442 2.832711 5.045843 5.035586 5.303788 5.233372 5.276625 57.406304 57.406158 57.410001 57.390160 57.403665 57.402639 57.398264 57.379841 57.377994 57.378331 105.850632 105.849486 105.842725 105.841891 105.843050 7.634548589168D+02 PT5870.900S Fri Feb 9 21:25:59 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 O O O 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 H H -0.279461 -0.252014 -0.245420 -0.206650 -0.230965 -0.015185 -0.372280 -0.376134 0.269713 0.309812 -0.485057 -0.483821 -0.533977 -0.684272 -0.684891 0.246882 0.254591 0.247895 0.251759 0.233701 0.227405 0.247829 0.239436 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.13239 0.85939 0.94372 0.91700 1.19359 1.05796 1.15796 0.36107 0.27100 0.39151 1.13241 0.85928 0.95021 0.90251 1.00364 1.22243 1.18675 0.18267 0.42539 0.40264 1.13240 0.85929 0.95012 0.90037 0.99349 1.16745 1.25482 0.16433 0.37258 0.46498 1.13254 0.85915 0.97669 0.85695 1.27702 1.03417 1.06465 0.43634 0.29221 0.31064 1.13252 0.85917 0.97380 0.86182 1.27221 1.07800 1.03029 0.43557 0.23012 0.38847 1.17446 0.81405 0.74819 0.53636 0.83462 0.91155 0.80103 0.04644 0.11111 0.03649 1.17442 0.81407 0.74917 0.64187 0.80903 0.92242 0.85253 0.11613 0.14712 0.13148 1.17440 0.81412 0.74609 0.62646 0.82804 0.83749 0.92823 0.11642 0.14072 0.13212 1.17470 0.81399 0.81159 0.24316 0.81416 0.78662 0.81826 0.04700 0.10662 0.10461 1.17472 0.81398 0.81363 0.23436 0.80795 0.89539 0.71051 0.02777 0.04652 0.15703 1.17424 0.81423 0.72621 0.64008 0.87271 0.91438 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0.235930 0.239002 0.246279 0.246563 0.242192 0.234469 0.200318 0.252215 0.225181 0.216167 0.233650 0.237370 0.216133 0.222381 0.00000 1.87892734e-01 4.96118315e-01 -5.91929801e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4776 1.2610 -1.5045 2.0204 -89.0104 -86.6533 -91.7121 -0.7681 -8.9090 0.7601 0.1149 2.4719 -2.5868 -0.7681 -8.9090 0.7601 5.3772 -0.3771 -53.8977 -8.1664 62.6849 -34.8095 -7.4594 5.9433 -6.4318 12.5820 -5404.7163 -726.1654 -547.0125 -9.6108 -159.2775 -5.9314 114.9368 -30.2760 135.8816 -1042.0850 -1018.8473 -204.6392 43.4808 -33.2632 16.1615 0 -767.0329767 6.635E-9 4.397E-6 0.0854019,1.8378329,-1.9232348,-0.5710397,-6.6236346,0.5651215 C01 [X(C10H18O5)] 0.1878927 0.4961183 -0.5919298 @ 0.000000798 -0.000002387 0.000003218 -0.000006757 0.000002518 0.000004763 -0.000002234 -0.000001704 0.000001806 0.000000943 0.000009229 -0.000005700 0.000001542 -0.000000714 -0.000000929 0.000003733 0.000003664 -0.000007702 0.000000909 0.000000751 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200.10399999999993 AuxInfo=1/0/N:14,15,13,11,12,7,8,6,9,10,4,5,1,2,3/E:(1,2)(4,5)(6,7)(9,10)(11,12)(14,15)/CRV:9.3,10.3,11.1,12.1/rA:33OOOO1O1CCCC3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s2s4;s3s5;s9;s10;s1;s11;s12;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000251037 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H18O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.10399999999993 0 1 AuxInfo=1/0/N:14,15,13,11,12,7,8,6,9,10,4,5,1,2,3/E:(1,2)(4,5)(6,7)(9,10)(11,12)(14,15)/CRV:9.3,10.3,11.1,12.1/rA:33OOOO1O1CCCC3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s2s4;s3s5;s9;s10;s1;s11;s12;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26273.inp" -scrdir="/scratch/" chk=000251037-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 000251037 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 16 16 16 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 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 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 1.0078250 1.0078250 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 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| 0.000255 0.000049 0.135496 0.030086 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.110879e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1045.4087167799 186 432 186 59 59 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 0 200.10399999999993 AuxInfo=1/0/N:14,15,13,11,12,7,8,6,9,10,4,5,1,2,3/E:(1,2)(4,5)(6,7)(9,10)(11,12)(14,15)/CRV:9.3,10.3,11.1,12.1/rA:33OOOO1O1CCCC3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s2s4;s3s5;s9;s10;s1;s11;s12;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.708476 0.000000 2.935198 3.587881 0.000000 4.281569 2.336237 5.403442 0.000000 3.347002 5.604587 2.338742 6.930832 0.000000 1.463110 2.487193 2.479209 3.324245 3.631093 0.000000 2.368559 1.489539 2.995714 2.769126 4.733303 1.539766 0.000000 2.502989 3.010010 1.483994 4.398467 2.782945 1.541419 2.567060 0.000000 4.437949 1.405436 4.833365 1.250824 6.655322 3.233969 2.463092 3.964901 0.000000 3.256624 4.919130 1.403641 6.561367 1.251787 3.355169 4.103704 2.461954 6.126647 0.000000 5.848707 2.398348 5.725197 2.481575 7.686412 4.537524 3.786643 4.920671 1.520307 7.095578 0.000000 4.289491 5.715084 2.396614 7.563813 2.477767 4.524373 4.895639 3.779135 7.042384 1.519202 7.951794 0.000000 1.470465 4.908683 3.772831 5.120480 3.271719 2.463996 3.715932 3.151819 5.447571 3.712562 6.833958 4.904260 0.000000 6.872534 3.773900 7.087250 2.901765 8.887528 5.615086 5.009338 6.113338 2.549013 8.419818 1.538776 9.374207 7.692883 0.000000 5.411795 7.210051 3.749820 8.984342 2.914962 5.814717 6.355996 4.998129 8.510412 2.548221 9.422878 1.539774 5.712564 10.823115 0.000000 2.125228 2.721117 3.426760 2.799610 4.335527 1.114003 2.172223 2.160629 2.972357 4.272653 4.267426 5.551713 2.637958 5.094271 6.774831 0.000000 2.560592 2.134282 3.981730 2.464259 5.479457 2.170308 1.101989 3.509873 2.595404 4.944731 4.043772 5.686761 3.839845 5.055760 7.106568 2.506780 0.000000 2.678495 2.065714 2.634255 3.773326 4.546497 2.187043 1.099744 2.794623 3.298977 3.688281 4.428266 4.174320 4.124389 5.784971 5.680494 3.093765 1.819063 0.000000 2.819715 4.006865 2.121587 5.076392 2.342247 2.200255 3.528880 1.103922 4.788735 2.536164 5.723199 4.028516 2.921709 6.778975 4.978190 2.505279 4.351476 3.820933 0.000000 3.441090 2.636675 2.069407 4.193254 3.687170 2.179094 2.785450 1.102405 3.522964 3.258787 4.190336 4.432581 4.144266 5.407423 5.688232 2.519186 3.799465 3.075093 1.814365 0.000000 5.948118 2.568721 5.358766 3.208238 7.309180 4.531826 4.010664 4.561132 2.140283 6.731248 1.106449 7.616208 6.868724 2.200877 9.034853 4.307631 4.524946 4.568004 5.301179 3.658754 0.000000 6.301268 2.650137 6.001595 3.137748 8.128543 5.066142 4.037420 5.441726 2.132582 7.392927 1.107519 8.061582 7.436713 2.194840 9.569561 4.993730 4.267082 4.457070 6.357336 4.729572 1.761828 0.000000 4.002961 5.606797 2.757448 7.363955 3.053828 4.455117 4.615186 4.080239 6.927684 2.123563 7.942989 1.108509 4.769437 9.362723 2.189695 5.538421 5.249678 3.794766 4.476435 4.809255 7.756518 7.981420 0.000000 4.879510 5.548388 2.483077 7.610712 3.258186 4.828660 4.976248 3.954236 6.925664 2.142817 7.658705 1.104706 5.666314 9.136736 2.205396 5.859186 5.860183 4.167136 4.368069 4.352701 7.255270 7.667909 1.766927 0.000000 2.058602 5.711757 4.503940 5.842038 3.775037 3.361336 4.385539 4.124115 6.258664 4.235087 7.703376 5.202688 1.101148 8.551149 5.863916 3.608474 4.331699 4.670285 3.933010 5.153568 7.820592 8.242125 4.903601 6.076159 0.000000 2.134755 4.976294 4.477788 4.722837 4.132849 2.697442 3.963679 3.531784 5.231705 4.611899 6.597716 5.898692 1.109892 7.259142 6.741443 2.389678 3.960509 4.617411 3.241794 4.352769 6.681147 7.317616 5.807826 6.587711 1.804699 0.000000 2.137071 5.309486 3.474902 5.801996 2.422095 2.834344 4.240992 2.945571 5.964488 3.153660 7.237889 4.451696 1.106498 8.158428 5.082865 3.084123 4.600748 4.533994 2.395767 3.969443 7.105799 7.863790 4.542629 5.252409 1.800083 1.820370 0.000000 6.758474 4.090448 7.124308 2.927268 8.707951 5.505036 5.194194 5.978545 2.832911 8.389975 2.193816 9.483053 7.386247 1.103645 10.870871 4.803825 5.255026 6.087129 6.485937 5.304029 2.564771 3.115399 9.535178 9.331988 8.281431 6.830511 7.812997 0.000000 7.858546 4.575027 7.802354 3.989835 9.674818 6.549873 5.917948 6.892883 3.499609 9.163683 2.182833 10.068976 8.697260 1.104146 11.514331 6.074324 6.041477 6.603221 7.558400 6.079562 2.543920 2.525237 10.109404 9.736136 9.583412 8.285181 9.102337 1.790756 0.000000 7.046233 4.124108 7.605471 2.819346 9.390909 5.931690 5.190817 6.661128 2.805971 8.914252 2.190759 9.828407 7.893414 1.103077 11.303769 5.407208 5.004657 5.981657 7.362121 6.083609 3.117100 2.565338 9.699663 9.643070 8.654205 7.430777 8.488008 1.777741 1.792040 0.000000 5.225188 7.560786 4.135450 9.120872 2.741779 5.857764 6.556031 5.194220 8.790055 2.781881 9.823861 2.189238 5.288777 11.160980 1.102954 6.756827 7.202561 5.982140 5.025991 6.029801 9.493735 10.047864 2.565503 3.117836 5.290063 6.336757 4.632913 11.135551 11.923092 11.594151 0.000000 6.206951 7.860750 4.562066 9.716130 3.990671 6.648204 7.009989 5.909158 9.205582 3.498328 10.090127 2.184431 6.611476 11.534733 1.104175 7.661311 7.720502 6.216361 5.996221 6.554108 9.731857 10.133989 2.510404 2.562980 6.672094 7.671170 6.067245 11.661598 12.201594 11.983307 1.792925 0.000000 5.981532 7.561308 4.007380 9.376475 3.048034 6.207465 6.859224 5.161693 8.838466 2.853896 9.642381 2.194549 6.180433 11.024581 1.103937 7.090352 7.702117 6.256595 5.008818 5.734107 9.137246 9.837917 3.111794 2.557653 6.455598 7.133912 5.408859 11.022355 11.658104 11.597484 1.779910 1.789888 0.000000 C10H18O5 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 0 200.10399999999993 AuxInfo=1/0/N:14,15,13,11,12,7,8,6,9,10,4,5,1,2,3/E:(1,2)(4,5)(6,7)(9,10)(11,12)(14,15)/CRV:9.3,10.3,11.1,12.1/rA:33OOOO1O1CCCC3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s2s4;s3s5;s9;s10;s1;s11;s12;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2011282 0.2333244 0.2112985 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= 40272 LenC2= 7051 LenP2D= 22667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.17D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -766.666335909789 -766.769928107066 -0.103592197277 -766.806200075872 -0.036271968806 -766.421983848275 0.384216227597 -767.008054774432 -0.586070926158 -767.031267745171 -0.023212970739 -767.032935077050 -0.001667331878 -767.033007341161 -0.000072264111 -767.033028572606 -0.000021231445 -767.033034954983 -0.000006382377 -767.032971614192 0.000063340791 -767.032971870147 -0.000000255955 -767.032971880479 -0.000000010332 -767.032971944360 -0.000000063881 -767.032971965008 -0.000000020648 -767.032971965550 -0.000000000542 -767.032971965618 -0.000000000068 -767.032971965600 0.000000000018 -767.032971966 18 7.634549336586e+02 -3.886101371241e+03 1.310204748837e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511362. 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= 17391 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= 7.49D-15 1.00D-09 XBig12= 1.41D+02 3.09D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.49D-15 1.00D-09 XBig12= 1.25D+02 2.91D+00. 99 vectors produced by pass 2 Test12= 7.49D-15 1.00D-09 XBig12= 2.38D-01 4.32D-02. 99 vectors produced by pass 3 Test12= 7.49D-15 1.00D-09 XBig12= 9.60D-05 9.28D-04. 52 vectors produced by pass 4 Test12= 7.49D-15 1.00D-09 XBig12= 8.73D-09 8.70D-06. 3 vectors produced by pass 5 Test12= 7.49D-15 1.00D-09 XBig12= 5.54D-13 6.46D-08. 1 vectors produced by pass 6 Test12= 7.49D-15 1.00D-09 XBig12= 1.85D-16 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 452 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.435 -2.251 118.214 6.874 2.381 98.252 214.611 -3.824 212.966 3.536 10.968 166.375 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1623.100S Fri Feb 9 21:32:55 2018 -18.80886 -18.80491 -18.76902 -18.76616 -18.76149 -10.03207 -10.02873 -9.96451 -9.95639 -9.95381 -9.93178 -9.92024 -9.91481 -9.89262 -9.88901 -1.01034 -1.00615 -0.94123 -0.93294 -0.92827 -0.73385 -0.71878 -0.70417 -0.65480 -0.62635 -0.59344 -0.58229 -0.54580 -0.50818 -0.48139 -0.46070 -0.45817 -0.44686 -0.43403 -0.42847 -0.42258 -0.40796 -0.40510 -0.39816 -0.38560 -0.37140 -0.36886 -0.36292 -0.34893 -0.34360 -0.33525 -0.33145 -0.32729 -0.32398 -0.30885 -0.30493 -0.30223 -0.29474 -0.27361 -0.26135 -0.25517 -0.23285 -0.23044 -0.21166 -0.05033 -0.04488 0.02196 0.04672 0.07585 0.08629 0.09401 0.09885 0.10449 0.11178 0.11840 0.11841 0.13550 0.14039 0.14703 0.15754 0.16256 0.16323 0.16434 0.16932 0.17310 0.17460 0.18007 0.18492 0.18739 0.18943 0.19161 0.19243 0.19685 0.19891 0.21118 0.23219 0.24358 0.25657 0.26351 0.26783 0.26901 0.27433 0.27973 0.28195 0.29921 0.30490 0.30739 0.32486 0.33622 0.33977 0.35008 0.36124 0.36585 0.37976 0.38058 0.38774 0.41119 0.41728 0.42621 0.44496 0.45138 0.47282 0.47765 0.48480 0.51061 0.52246 0.55914 0.58882 0.63168 0.64494 0.65817 0.66700 0.71026 0.73003 0.75469 0.78418 0.79761 0.82193 0.84722 0.85835 0.88387 0.88622 0.88999 0.90466 0.90897 0.91481 0.93225 0.95568 0.97528 0.99400 1.02067 1.02871 1.04303 1.06446 1.06832 1.08307 1.08673 1.09075 1.09687 1.10910 1.12305 1.13588 1.15741 1.17389 1.19857 1.21722 1.26122 1.30131 1.31545 1.35260 1.36488 1.63851 1.67582 1.69816 1.70830 1.79109 22.37485 22.37665 22.44260 22.53516 22.56242 22.56651 22.58427 22.61714 22.64039 22.64375 41.49693 41.50447 41.53143 41.54261 41.54853 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 O O O 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 H H -0.285623 -0.267943 -0.259747 -0.240396 -0.261891 -0.014213 -0.358232 -0.344137 0.279348 0.317913 -0.482594 -0.481507 -0.522515 -0.657558 -0.662259 0.230473 0.257783 0.254866 0.250393 0.235950 0.238995 0.246288 0.246564 0.242202 0.234445 0.200300 0.252208 0.225165 0.216158 0.233629 0.237392 0.216139 0.222404 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 O O O O O C C C C C C C C C C -0.285623 -0.267943 -0.259747 -0.240396 -0.261891 0.216260 0.154417 0.142206 0.279348 0.317913 0.002690 0.007259 0.164438 0.017394 0.013675 0.00000 1.84433919e-01 -7.40464134e-01 2.22584142e-01 1.59434960e+02 -2.25078245e+00 1.18213548e+02 6.87423658e+00 2.38139355e+00 9.82519959e+01 -11.5209 -6.1701 -2.0831 -0.0003 0.0005 0.0008 4.1849 24.9758 38.2529 1 2 3 4 5 6 7 8 9 10 11 12 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