Gaussian 09 GINC-KIMIK2026 CBGUSER 000266059 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 327.12610959999984 0 1 AuxInfo=1/0/N:22,23,20,16,18,19,13,12,14,15,17,21,1,2,3,11,9,10,8,7,4,5,6/E:(13,14,15)/CRV:5.3,6.3,11.3,17.1,18.1,19.1/rA:39FFFOOOOO1O1O1NCCCCCC3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s5;s11s12;s6s12;s4s7s14;s4s13;s8s11;s5s9;s6s10;s7;s1s2s3s17;s18;s19;s12;s13;s14;s15;s16;s16;s11;s20;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9382.inp" -scrdir="/scratch/" chk=000266059.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 000266059 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 19 19 19 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 4 5 5 6 6 7 7 8 9 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 18 19 20 20 20 22 22 22 23 23 23 21 21 21 15 16 12 18 14 19 15 20 17 18 19 13 17 30 13 14 24 16 25 15 26 27 28 29 21 22 23 31 32 33 34 35 36 37 38 39 1.3394 1.3344 1.3404 1.4314 1.4426 1.4492 1.3984 1.453 1.3844 1.4201 1.4467 1.2119 1.2045 1.2084 1.484 1.3781 1.0236 1.5562 1.5352 1.1206 1.5404 1.1275 1.5516 1.115 1.1112 1.1068 1.1056 1.5643 1.4814 1.4847 1.094 1.0944 1.0968 1.1011 1.11 1.1006 1.104 1.1024 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 15 12 14 15 13 13 17 5 5 5 13 13 14 11 11 11 12 12 16 6 6 6 12 12 15 4 4 4 7 7 14 4 4 4 13 13 28 8 8 11 5 5 9 6 6 10 7 7 7 31 31 32 1 1 1 2 2 3 18 18 18 34 34 35 19 19 19 37 37 38 4 5 6 7 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 16 18 19 20 17 30 30 13 14 24 14 24 24 12 16 25 16 25 25 12 15 26 15 26 26 7 14 27 14 27 27 13 28 29 28 29 29 11 21 21 9 22 22 10 23 23 31 32 33 32 33 33 2 3 17 3 17 17 34 35 36 35 36 36 37 38 39 38 39 39 114.4175 117.2957 117.9552 114.4189 121.0563 115.4416 122.7618 107.2474 105.2451 109.6606 112.6758 111.0139 110.7472 111.744 108.1203 108.847 108.9238 108.2259 110.9988 103.6401 109.5136 108.2717 112.4486 112.0057 110.6404 108.817 111.2247 103.4463 105.7914 113.5597 114.0182 109.095 109.4614 102.6801 111.5506 113.3459 110.2994 125.7906 119.3873 114.7832 120.6102 108.2106 131.1719 121.225 108.4619 130.3129 109.8855 110.3263 102.4343 111.5181 111.0517 111.2699 105.0827 104.7222 114.7189 104.9218 111.8799 114.546 112.8717 109.4396 111.4507 106.7468 108.6122 107.4751 112.4581 110.7791 110.8687 107.5325 107.7506 107.2307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 16 16 16 15 15 15 18 18 18 12 12 19 19 19 14 14 20 20 20 15 15 15 17 17 17 30 30 30 13 13 30 30 5 5 5 14 14 14 24 24 24 5 5 5 13 13 13 24 24 24 11 11 11 12 12 12 25 25 25 6 6 6 12 12 12 26 26 26 8 8 8 11 11 11 5 5 5 9 9 9 6 6 6 10 10 10 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 15 15 16 16 16 12 12 12 18 18 14 14 14 19 19 15 15 15 20 20 20 13 13 13 13 13 13 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 7 14 27 13 28 29 13 14 24 9 22 12 15 26 10 23 4 14 27 31 32 33 12 16 25 12 16 25 8 21 8 21 11 16 25 11 16 25 11 16 25 6 15 26 6 15 26 6 15 26 4 28 29 4 28 29 4 28 29 4 7 27 4 7 27 4 7 27 1 2 3 1 2 3 34 35 36 34 35 36 37 38 39 37 38 39 -57.833 58.3197 -178.8736 -65.0109 57.3054 174.4765 -90.7894 149.0117 29.8506 -8.3718 170.7481 172.7798 -67.0295 53.6908 1.7314 -178.3857 -73.3771 167.0296 41.2425 -67.4383 55.9247 174.4679 89.6874 -150.4521 -29.7808 -80.7187 39.1418 159.8131 6.5626 -175.7338 176.2528 -6.0436 -46.6959 -166.083 73.1381 68.6516 -50.7355 -171.5143 -166.4743 74.1386 -46.6403 -80.0732 161.7516 36.417 163.3801 45.2049 -80.1297 38.3605 -79.8147 154.8507 -63.0595 175.8903 50.67 58.5586 -62.4916 172.2881 177.6203 56.5702 -68.6501 -161.6738 -43.6768 81.8284 -47.0205 70.9764 -163.5183 79.0557 -162.9474 -37.4421 117.1892 -2.3862 -121.6258 -60.673 179.7515 60.512 30.4267 -88.2924 152.9688 -150.5796 90.7014 -28.0374 -0.3822 -120.7463 120.3244 179.4865 59.1224 -59.8069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 234 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12554 LenP2D= 39540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.45D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00298 0.00441 0.00620 0.00883 0.00914 0.00993 0.01056 0.01173 0.01307 0.01416 0.01502 0.01891 0.02012 0.02459 0.03069 0.03298 0.03476 0.03723 0.04430 0.04702 0.04742 0.05008 0.05063 0.05472 0.05577 0.05915 0.06590 0.06829 0.07236 0.07375 0.07450 0.07697 0.07871 0.07923 0.08916 0.09526 0.10045 0.10149 0.10406 0.10582 0.10977 0.11345 0.12249 0.15241 0.15660 0.15964 0.15988 0.15999 0.16001 0.16008 0.16075 0.16186 0.16458 0.16779 0.17241 0.18153 0.19049 0.20648 0.21839 0.23190 0.23707 0.24370 0.24911 0.24997 0.25021 0.25031 0.25141 0.25370 0.25675 0.26228 0.26407 0.26507 0.27999 0.28162 0.28990 0.30990 0.31553 0.32023 0.32417 0.32624 0.32909 0.33020 0.33130 0.33273 0.33415 0.33441 0.33561 0.33619 0.34040 0.34129 0.34300 0.34390 0.34436 0.35047 0.36340 0.37279 0.38191 0.38520 0.38581 0.42624 0.43793 0.44171 0.44477 0.47212 0.50158 0.52921 0.57132 0.93645 0.98880 1.01792 RFO step: Lambda=-3.68311295D-07. 1 2 3 0.00133937 0.00000107 0.00000000 0.00000080 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.65582 2.65061 2.69772 2.79955 2.80551 2.79225 2.67408 2.79844 2.64956 2.71744 2.78677 2.38049 2.36049 2.36751 2.78697 2.58468 1.93886 2.94390 2.89117 2.08821 2.90417 2.08703 2.93479 2.08900 2.08696 2.08807 2.07980 2.93980 2.84491 2.85399 2.09327 2.08928 2.07857 2.08086 2.08985 2.07885 2.07669 2.08557 2.08617 1.94022 2.01461 2.02738 1.97681 2.13325 2.04651 2.10329 1.90711 1.86903 1.91207 1.94762 1.89548 1.93221 1.95447 1.89608 1.88778 1.89710 1.88699 1.94205 1.85535 1.95077 1.89478 1.94671 1.94046 1.87605 1.94977 1.91528 1.81373 1.88537 1.96030 1.93937 1.89700 1.92277 1.83580 1.92961 1.95290 1.92344 2.21386 2.08563 1.98352 2.13272 1.92706 2.22305 2.13983 1.93661 2.20675 1.92779 1.93789 1.84420 1.91050 1.91793 1.92478 1.87804 1.86199 1.94289 1.86471 1.94320 1.96794 1.94119 1.88308 1.91967 1.88582 1.93301 1.89960 1.94351 1.91010 1.90625 1.91693 1.91456 1.87104 -1.02304 1.06756 -3.14044 -1.14976 0.96692 3.03941 -1.46431 2.70675 0.61033 -0.08034 3.03456 2.86568 -1.28965 0.77668 0.04449 -3.09877 -1.25948 2.91559 0.77065 -1.05040 1.07245 -3.12378 1.59563 -2.59206 -0.48192 -1.52907 0.56643 2.67658 0.00534 3.12656 3.12950 -0.03247 -0.91858 -3.01349 1.15942 1.14503 -0.94987 -3.06015 -3.00351 1.18477 -0.92550 -1.17753 2.97521 0.88147 3.01938 0.88893 -1.20481 0.90597 -1.22447 2.96498 -1.07177 3.09894 0.94787 1.05902 -1.05346 3.07866 3.13505 1.02258 -1.12849 -3.00358 -0.87407 1.28358 -0.92914 1.20036 -2.92518 1.20216 -2.95153 -0.79388 1.11498 -0.98056 -3.07625 -2.00788 2.17976 0.08407 0.61033 -1.45502 2.75840 -2.55968 1.65815 -0.41161 -0.01879 -2.14147 2.09833 3.12106 0.99838 -1.04501 0.00007 -0.00007 0.00002 -0.00005 -0.00003 -0.00001 0.00002 0.00002 0.00000 -0.00003 -0.00003 -0.00001 0.00006 0.00007 0.00000 -0.00009 0.00000 -0.00005 -0.00004 0.00003 -0.00001 0.00004 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00005 -0.00003 0.00002 0.00003 -0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00004 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00008 -0.00008 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00005 0.00004 -0.00010 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00007 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00004 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00008 -0.00008 -0.00008 0.00005 0.00006 0.00006 0.00008 -0.00012 0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00006 0.00009 -0.00005 -0.00005 0.00000 -0.00004 -0.00005 0.00003 0.00003 -0.00002 0.00009 -0.00004 -0.00002 0.00000 -0.00003 -0.00005 -0.00001 0.00002 0.00002 -0.00001 0.00006 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00005 0.00000 0.00003 -0.00003 0.00011 0.00006 -0.00007 -0.00008 0.00003 -0.00003 0.00005 -0.00004 0.00004 -0.00003 -0.00001 -0.00001 0.00010 -0.00011 0.00002 -0.00004 0.00003 -0.00001 0.00001 -0.00004 0.00000 -0.00003 0.00002 0.00005 0.00002 0.00007 0.00000 -0.00006 -0.00001 -0.00001 -0.00011 -0.00005 0.00016 0.00000 -0.00002 0.00001 0.00000 -0.00007 0.00006 0.00003 0.00002 -0.00002 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0.00070 0.00054 0.00062 0.00041 0.00048 0.00037 0.00016 0.00023 0.00042 0.00021 0.00028 0.00029 0.00028 0.00034 0.00009 0.00008 0.00014 0.00107 0.00098 0.00097 0.00109 0.00099 0.00098 -0.00315 -0.00324 -0.00323 0.00007 -0.00002 0.00000 2.65571 2.65062 2.69773 2.79951 2.80554 2.79223 2.67402 2.79851 2.64936 2.71744 2.78682 2.38046 2.36058 2.36760 2.78696 2.58463 1.93888 2.94371 2.89118 2.08827 2.90410 2.08709 2.93490 2.08903 2.08694 2.08804 2.07982 2.93978 2.84492 2.85403 2.09327 2.08929 2.07857 2.08088 2.08984 2.07883 2.07671 2.08553 2.08619 1.94022 2.01457 2.02754 1.97670 2.13335 2.04648 2.10322 1.90720 1.86900 1.91212 1.94755 1.89549 1.93219 1.95441 1.89596 1.88796 1.89694 1.88702 1.94218 1.85510 1.95090 1.89481 1.94667 1.94045 1.87618 1.94958 1.91541 1.81378 1.88528 1.96041 1.93937 1.89686 1.92269 1.83584 1.92979 1.95284 1.92349 2.21406 2.08551 1.98345 2.13270 1.92716 2.22297 2.13990 1.93669 2.20659 1.92771 1.93786 1.84418 1.91059 1.91798 1.92478 1.87819 1.86214 1.94270 1.86472 1.94313 1.96792 1.94119 1.88316 1.91956 1.88586 1.93299 1.89963 1.94353 1.91000 1.90628 1.91704 1.91447 1.87106 -1.02323 1.06723 -3.14069 -1.14988 0.96687 3.03941 -1.46509 2.70602 0.60963 -0.08080 3.03411 2.86629 -1.28916 0.77742 0.04263 -3.09755 -1.25975 2.91533 0.77039 -1.05115 1.07174 -3.12454 1.59564 -2.59236 -0.48203 -1.52864 0.56654 2.67688 0.00528 3.12671 3.12901 -0.03275 -0.91944 -3.01405 1.15878 1.14414 -0.95047 -3.06082 -3.00447 1.18411 -0.92624 -1.17744 2.97533 0.88146 3.01943 0.88901 -1.20486 0.90608 -1.22434 2.96498 -1.07093 3.09986 0.94864 1.05962 -1.05277 3.07918 3.13567 1.02328 -1.12795 -3.00296 -0.87366 1.28406 -0.92878 1.20052 -2.92495 1.20258 -2.95132 -0.79359 1.11527 -0.98029 -3.07591 -2.00779 2.17984 0.08421 0.61140 -1.45405 2.75937 -2.55860 1.65914 -0.41063 -0.02194 -2.14471 2.09510 3.12113 0.99836 -1.04501 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000027 0.006643 0.001340 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.164537e-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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 4 5 5 6 6 7 7 8 9 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 18 19 20 20 20 22 22 22 23 23 23 21 21 21 15 16 12 18 14 19 15 20 17 18 19 13 17 30 13 14 24 16 25 15 26 27 28 29 21 22 23 31 32 33 34 35 36 37 38 39 1.4054 1.4026 1.4276 1.4815 1.4846 1.4776 1.4151 1.4809 1.4021 1.438 1.4747 1.2597 1.2491 1.2528 1.4748 1.3678 1.026 1.5578 1.5299 1.105 1.5368 1.1044 1.553 1.1055 1.1044 1.105 1.1006 1.5557 1.5055 1.5103 1.1077 1.1056 1.0999 1.1011 1.1059 1.1001 1.0989 1.1036 1.104 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 15 12 14 15 13 13 17 5 5 5 13 13 14 11 11 11 12 12 16 6 6 6 12 12 15 4 4 4 7 7 14 4 4 4 13 13 28 8 8 11 5 5 9 6 6 10 7 7 7 31 31 32 1 1 1 2 2 3 18 18 18 34 34 35 19 19 19 37 37 38 4 5 6 7 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 16 18 19 20 17 30 30 13 14 24 14 24 24 12 16 25 16 25 25 12 15 26 15 26 26 7 14 27 14 27 27 13 28 29 28 29 29 11 21 21 9 22 22 10 23 23 31 32 33 32 33 33 2 3 17 3 17 17 34 35 36 35 36 36 37 38 39 38 39 39 111.1665 115.4285 116.1602 113.2631 122.2264 117.2565 120.5099 109.2695 107.0878 109.5538 111.5903 108.603 110.7075 111.9826 108.6376 108.1617 108.6961 108.1166 111.2714 106.3039 111.771 108.5627 111.538 111.18 107.49 111.7138 109.7376 103.9188 108.0236 112.3172 111.1178 108.6902 110.1668 105.1835 110.5585 111.8927 110.2048 126.8449 119.4979 113.6472 122.1957 110.4123 127.3716 122.6031 110.9594 126.4375 110.454 111.0331 105.6649 109.4638 109.8894 110.2818 107.6038 106.684 111.3193 106.8402 111.3373 112.7548 111.2218 107.8926 109.9891 108.0498 110.7534 108.8392 111.3549 109.4405 109.22 109.8318 109.6962 107.2025 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 16 16 16 15 15 15 18 18 18 12 12 19 19 19 14 14 20 20 20 15 15 15 17 17 17 30 30 30 13 13 30 30 5 5 5 14 14 14 24 24 24 5 5 5 13 13 13 24 24 24 11 11 11 12 12 12 25 25 25 6 6 6 12 12 12 26 26 26 8 8 8 11 11 11 5 5 5 9 9 9 6 6 6 10 10 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 15 15 15 16 16 16 12 12 12 18 18 14 14 14 19 19 15 15 15 20 20 20 13 13 13 13 13 13 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 7 14 27 13 28 29 13 14 24 9 22 12 15 26 10 23 4 14 27 31 32 33 12 16 25 12 16 25 8 21 8 21 11 16 25 11 16 25 11 16 25 6 15 26 6 15 26 6 15 26 4 28 29 4 28 29 4 28 29 4 7 27 4 7 27 4 7 27 1 2 3 1 2 3 34 35 36 34 35 36 37 38 39 37 38 -58.6156 61.1669 -179.9338 -65.8763 55.4003 174.1454 -83.8986 155.0854 34.9694 -4.6033 173.8675 164.1914 -73.8913 44.5007 2.5493 -177.5462 -72.1629 167.0508 44.1548 -60.1835 61.4468 -178.9797 91.4227 -148.514 -27.6117 -87.609 32.4543 153.3566 0.3062 179.1389 179.307 -1.8602 -52.631 -172.6602 66.43 65.6053 -54.4238 -175.3337 -172.0884 67.8825 -53.0274 -67.4675 170.4671 50.5047 172.9975 50.9321 -69.0303 51.9085 -70.1569 169.8806 -61.408 177.5559 54.3088 60.6773 -60.3588 176.3941 179.6253 58.5892 -64.6579 -172.0923 -50.0808 73.5436 -53.2361 68.7754 -167.6002 68.8784 -169.1101 -45.4857 63.8836 -56.1822 -176.2562 -115.0432 124.891 4.817 34.9694 -83.3667 158.0449 -146.659 95.0049 -23.5836 -1.0765 -122.6971 120.2255 178.8235 57.2028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.12610959999984 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227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13096 0.86128 1.02884 0.89580 1.36920 1.15880 1.41829 0.46717 0.31100 0.49171 1.13096 0.86126 1.03164 0.88811 1.20638 1.32474 1.41533 0.34695 0.42203 0.48398 1.13096 0.86128 1.02871 0.89553 1.37062 1.41057 1.16533 0.45981 0.49299 0.31791 1.13232 0.85938 0.94146 0.88917 1.11909 1.19773 1.12968 0.28119 0.38261 0.28788 1.13235 0.85930 0.94662 0.90003 1.21012 1.03602 1.19581 0.40766 0.20601 0.37834 1.13237 0.85925 0.95184 0.89226 1.04457 1.19781 1.19517 0.21550 0.40206 0.35347 1.13231 0.85942 0.93935 0.90267 1.15464 1.13817 1.15258 0.30364 0.34984 0.33150 1.13244 0.85920 0.97228 0.84962 1.22832 1.05387 1.12801 0.38453 0.26872 0.31587 1.13244 0.85922 0.97389 0.83497 1.09025 1.24436 1.08077 0.36133 0.40633 0.21774 1.13244 0.85924 0.97204 0.83762 1.23267 1.08036 1.10415 0.41330 0.26930 0.31993 1.15915 0.83113 0.82275 0.72647 0.99851 1.07189 1.04116 0.16517 0.27145 0.27058 1.17439 0.81393 0.74021 0.59680 0.87399 0.78685 0.90300 0.06057 0.02478 0.09765 1.17435 0.81406 0.72939 0.60076 0.84007 0.89913 0.85547 0.07079 0.04237 0.12278 1.17439 0.81391 0.74292 0.59952 0.79060 0.82297 0.95560 0.05823 -0.00373 0.19616 1.17451 0.81397 0.76154 0.53772 0.76201 0.89301 0.84865 0.06676 0.13383 0.09516 1.17435 0.81406 0.74003 0.66121 0.89902 0.89391 0.81459 0.16450 0.14943 0.10405 1.17441 0.81425 0.79615 0.21783 0.85654 0.83237 0.85275 0.11235 0.08075 0.10412 1.17461 0.81394 0.81582 0.18554 0.79103 0.81082 0.86034 0.09496 0.07314 0.05887 1.17459 0.81398 0.81571 0.18114 0.83476 0.86164 0.77634 0.05896 0.05720 0.09925 1.17433 0.81426 0.75213 0.66486 0.88487 0.80888 0.95815 0.14366 0.10778 0.19848 1.17465 0.81377 0.82860 0.26201 0.80002 0.72789 0.84674 0.10610 0.08454 0.10157 1.17412 0.81433 0.72488 0.72547 0.92059 0.92132 0.92393 0.20640 0.19361 0.19513 1.17413 0.81434 0.72632 0.71571 0.90838 0.90336 0.95153 0.18226 0.18285 0.22480 0.49626 0.19249 0.49850 0.20759 0.50547 0.19720 0.51129 0.20272 0.50951 0.25329 0.51154 0.23909 0.48526 0.16883 0.51712 0.25731 0.51612 0.25125 0.51517 0.24770 0.50462 0.24335 0.49557 0.21756 0.50520 0.25310 0.50371 0.22883 0.50307 0.25136 0.50290 0.24915 -4.3606 1.5122 -0.8327 4.6898 -134.7685 -126.4087 -139.3122 0.5557 2.4618 -15.4884 -1.2720 7.0878 -5.8158 0.5557 2.4618 -15.4884 -102.0757 19.1180 -13.7835 -2.3357 6.7848 -23.5446 14.4239 33.7071 18.1844 16.7759 -5658.9280 -2235.0120 -1300.5476 233.2418 -133.4635 84.3578 -29.4646 -83.7068 -24.9379 -1234.9274 -1235.7420 -623.8578 -98.7230 -42.8261 77.9064 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 0 0 0 0 0 0 327.12610959999984 AuxInfo=1/0/N:22,23,20,16,18,19,13,12,14,15,17,21,1,2,3,11,9,10,8,7,4,5,6/E:(13,14,15)/CRV:5.3,6.3,11.3,17.1,18.1,19.1/rA:39FFFOOOOO1O1O1NCCCCCC3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s5;s11s12;s6s12;s4s7s14;s4s13;s8s11;s5s9;s6s10;s7;s1s2s3s17;s18;s19;s12;s13;s14;s15;s16;s16;s11;s20;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266036 0.000000 2.272689 2.272789 0.000000 5.908481 6.054058 4.562758 0.000000 5.521944 4.543762 4.855193 4.192410 0.000000 7.567030 6.554883 6.160089 3.795791 2.853076 0.000000 7.928841 7.696109 6.628464 2.416388 4.366512 2.799272 0.000000 2.978565 2.920757 3.641209 5.101582 3.113385 5.728566 6.385452 0.000000 6.592481 6.083007 6.576265 5.406845 2.333724 4.361764 5.151097 3.677458 0.000000 8.085849 6.937480 6.175285 4.306499 4.595740 2.329885 3.850846 7.010074 6.531149 0.000000 3.392943 3.462054 2.659408 2.866929 2.871826 4.433777 4.574623 2.350309 4.224939 5.336048 0.000000 5.755287 5.226860 4.891734 2.903870 1.477597 2.409516 3.006296 3.630273 2.730866 4.211480 2.514345 0.000000 4.697328 4.765143 4.119808 2.455234 2.475774 3.814480 3.560022 2.919443 3.295942 5.220691 1.474798 1.557843 0.000000 6.304618 5.581743 4.897715 2.482053 2.419198 1.480870 2.421103 4.715936 4.141795 2.744217 3.071023 1.529939 2.553746 0.000000 6.821351 6.506652 5.315920 1.481459 3.811598 2.512143 1.438010 5.609628 5.165695 3.101471 3.566103 2.548954 2.948578 1.553025 0.000000 5.505995 5.905847 4.726230 1.484613 3.812382 4.224836 2.876675 4.289038 4.467650 5.349529 2.446532 2.514670 1.536823 2.926315 2.446857 0.000000 2.446434 2.444476 2.485174 4.234329 3.131136 5.311657 5.837026 1.259701 4.301138 6.260153 1.367755 3.358230 2.489408 4.115751 4.860260 3.687520 0.000000 5.993964 5.132426 5.814593 5.272125 1.415061 3.907513 5.251798 3.156409 1.249118 5.878357 3.753146 2.445666 3.186329 3.686024 4.967035 4.570233 3.689123 0.000000 8.303340 7.110557 6.623403 4.496883 4.001861 1.402085 3.543195 6.781749 5.700548 1.252830 5.358643 3.699935 4.981465 2.447373 3.132484 5.261045 6.230849 5.125498 0.000000 8.896417 8.856541 7.524062 3.030656 5.821321 4.101901 1.474696 7.627677 6.519502 4.628476 5.664598 4.428974 4.729655 3.764458 2.432632 3.672296 6.994164 6.699623 4.539897 0.000000 1.405399 1.402644 1.427574 5.046683 4.358097 6.282171 6.920951 2.436565 5.778965 6.752593 2.449043 4.666985 3.855008 5.082868 5.750790 4.812885 1.555677 5.027303 6.958860 7.978565 0.000000 6.103785 4.887671 6.124072 6.506783 2.398918 4.885851 6.626142 3.406112 2.471753 6.608542 4.589030 3.760856 4.410127 4.789268 6.203368 5.889534 4.123480 1.505461 5.895445 8.091553 5.173286 0.000000 9.599355 8.248821 8.002508 5.902277 4.868437 2.400342 4.556049 7.858280 6.259753 2.469432 6.690389 4.774298 6.206042 3.773141 4.479645 6.552166 7.460643 5.738366 1.510265 5.459138 8.236445 6.360484 0.000000 6.658336 6.234222 5.945253 3.383568 2.120699 2.595125 2.785230 4.319229 2.376661 4.706658 3.444973 1.105035 2.178602 2.181153 2.888897 2.800408 4.252327 2.561990 3.987094 4.190456 5.658220 4.028537 4.833416 0.000000 4.739405 5.001829 4.682887 3.428592 2.753759 4.571904 4.307899 2.570102 2.778589 6.207640 2.100031 2.171767 1.104408 3.489206 3.940605 2.193865 2.604344 2.948195 5.841032 5.456179 4.112922 4.158606 6.943529 2.440452 0.000000 5.744025 4.826478 4.108275 2.772616 2.606069 2.111225 3.353046 4.539952 4.714420 2.522020 2.842114 2.187428 2.890492 1.105450 2.160053 3.409363 3.764490 4.011848 2.609169 4.548222 4.440822 4.853983 4.028347 3.100233 3.885703 0.000000 7.270667 6.861836 5.502537 2.049747 4.597020 2.898403 2.119814 6.385240 6.169420 2.580671 4.234818 3.501916 3.898965 2.206215 1.104371 3.353621 5.508675 5.854681 3.004494 2.616452 6.167311 6.981449 4.384971 3.922650 4.945808 2.421299 0.000000 6.491449 6.862122 5.812576 2.134503 4.155124 4.293842 2.496343 4.972044 4.356545 5.671990 3.413767 2.759451 2.185268 3.263376 2.668209 1.104958 4.571226 4.718674 5.409658 3.203504 5.818086 6.156826 6.550537 2.591370 2.535291 4.014817 3.657278 0.000000 5.174281 5.989134 4.621103 2.066700 4.652221 5.287322 3.826121 4.429530 5.198216 6.236575 2.679513 3.494848 2.198739 3.929061 3.358891 1.100583 3.781601 5.329401 6.266536 4.363310 4.739394 6.567715 7.602855 3.818611 2.591295 4.243048 4.108371 1.808933 0.000000 3.535235 3.628220 2.197987 2.487531 3.538321 4.527258 4.521661 3.251230 5.129491 4.982849 1.025998 3.032927 2.147944 3.094536 3.316679 2.577634 2.085261 4.609907 5.238612 5.454731 2.570492 5.420059 6.669959 4.004989 2.980478 2.659493 3.755262 3.651736 2.711353 0.000000 9.345083 9.163309 7.755626 3.487915 6.308500 4.223352 2.131538 8.247565 7.276119 4.199769 6.178535 5.010668 5.422766 4.040014 2.713412 4.441756 7.515469 7.314484 4.306756 1.107712 8.358690 8.625583 5.184475 4.906651 6.262597 4.662162 2.432995 4.156390 5.118768 5.829528 0.000000 8.559430 8.787980 7.274877 2.748332 6.174998 4.845310 2.137154 7.546826 6.836241 5.300192 5.504926 4.721787 4.653943 4.199586 2.730914 3.339796 6.854668 7.050337 5.352582 1.105601 7.777259 8.460990 6.410888 4.578663 5.349237 4.878775 2.933864 2.934801 3.780146 5.230608 1.807080 0.000000 9.727285 9.693746 8.477800 3.971508 6.319050 4.582799 2.064107 8.238156 6.686673 5.362861 6.444510 4.952197 5.345832 4.473128 3.337472 4.339110 7.731655 7.026952 5.080960 1.099934 8.827779 8.456602 5.763159 4.477304 5.923149 5.376029 3.628696 3.631253 5.035814 6.354048 1.807180 1.809777 0.000000 6.376205 4.818654 6.100390 6.655849 2.515914 4.604798 6.725159 3.976859 3.290769 6.082529 4.858657 3.979027 4.827873 4.684998 6.199015 6.274528 4.454912 2.163114 5.402357 8.196472 5.299810 1.101144 5.777226 4.372192 4.807729 4.598297 6.839909 6.608262 7.017324 5.543788 8.599380 8.645092 8.616676 0.000000 5.258897 4.130443 5.585825 6.628874 2.830860 5.564100 7.118667 2.681486 3.008837 7.124780 4.320543 4.131375 4.414115 5.207818 6.554208 5.945803 3.555414 2.124252 6.562272 8.555827 4.471609 1.105900 7.186573 4.558567 4.078672 5.129129 7.324906 6.349729 6.464950 5.180586 9.110945 8.801606 9.000421 1.786102 0.000000 7.000263 5.863925 7.182952 7.393077 3.318383 5.603221 7.302876 4.231300 2.672297 7.456346 5.570015 4.567892 5.245564 5.659746 7.043315 6.678976 5.090396 2.146826 6.631160 8.758591 6.169487 1.100081 6.913299 4.617047 4.851210 5.836720 7.864078 6.815336 7.360619 6.443152 9.338848 9.167868 9.011090 1.811400 1.794127 0.000000 9.747520 8.434653 8.353735 6.131402 4.618773 2.428946 4.578910 7.715155 5.648053 3.342570 6.770208 4.594392 6.113605 3.909055 4.726835 6.549249 7.482307 5.252667 2.167326 5.586288 8.416469 5.896003 1.098940 4.448794 6.706930 4.364222 4.869935 6.420179 7.636941 6.908340 5.498143 6.566557 5.731225 5.401365 6.821627 6.308851 0.000000 10.444750 9.179837 8.751132 6.289044 5.832245 3.151154 4.738830 8.793954 7.140966 2.799269 7.456982 5.551503 6.920620 4.442793 4.824060 7.058631 8.333082 6.716922 2.146721 5.369047 9.094714 7.421004 1.103634 5.532336 7.698316 4.749766 4.571239 6.979812 8.093556 7.351991 4.929634 6.377666 5.594289 6.870489 8.248506 7.956458 1.802388 0.000000 9.764485 8.205244 8.140747 6.622234 5.218761 3.133168 5.531799 8.126370 6.758985 2.810821 7.106876 5.384009 6.803732 4.404726 5.269744 7.295537 7.737292 6.078795 2.144136 6.466708 8.370809 6.456095 1.103952 5.575768 7.539119 4.423504 5.106586 7.404121 8.319158 7.070127 6.145861 7.376043 6.832836 5.713868 7.258243 7.009007 1.801149 1.776901 0.000000 0.3238213 0.1645383 0.1490612 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= 250 250 250 251 251 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 12516 LenP2D= 39250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.42D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 251 251 251 252 253 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1345.69392190816 -1345.45176906201 0.242152846155 -1345.99317310887 -0.541404046867 -1346.06792965351 -0.074756544635 -1346.17649831705 -0.108568663539 -1346.18119298474 -0.004694667689 -1346.18191494290 -0.000721958161 -1346.18213992354 -0.000224980639 -1346.18214832200 -0.000008398465 -1346.18210017386 0.000048148144 -1346.18210038391 -0.000000210057 -1346.18210097838 -0.000000594464 -1346.18210136788 -0.000000389505 -1346.18210141262 -0.000000044742 -1346.18210141419 -0.000000001561 -1346.18210141431 -0.000000000126 -1346.18210141443 -0.000000000113 -1346.18210141441 0.000000000015 -1346.18210141 18 1.341959334947e+03 -7.652311264581e+03 2.721294765997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.71557511e+00 5.94939052e-01 -3.27603598e-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 34 35 36 37 38 39 9 9 9 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015394616 0.070704454 -0.016233932 0.048424209 -0.045845156 -0.008142373 -0.048538243 -0.008871975 0.056081654 0.012937121 0.023232846 0.017875673 0.002402393 0.001558218 0.018355228 0.002650438 -0.018161707 -0.009011543 -0.006961220 -0.015752706 -0.001627481 0.019526411 -0.051328061 -0.042211583 -0.015346512 -0.015948787 -0.065828880 -0.003678921 0.048406686 0.048752113 -0.002112932 -0.005048280 -0.000938628 -0.002432232 0.006452035 -0.003336636 0.006221602 0.001926389 -0.013753820 0.000196662 0.004948983 0.002770295 -0.001714198 -0.001580848 0.006576471 0.007705924 -0.000231245 -0.013373644 -0.020635177 0.049813623 0.035046924 0.010692167 0.010960489 0.050093437 0.004202065 -0.037800432 -0.038193494 -0.002486184 -0.004482474 -0.008283805 -0.016945532 -0.012610632 -0.028969330 0.014586560 -0.017701242 0.006970228 -0.016619271 -0.015214071 -0.001481397 0.004915645 0.007376677 0.006239646 -0.004548819 0.006495348 0.012119082 0.000328777 0.003291014 -0.006922268 -0.000544466 -0.007002087 -0.001589879 0.002766351 -0.002346208 -0.001032387 0.001781078 -0.006580989 -0.003648034 0.002679699 0.001765809 0.001738690 -0.006011773 0.004913159 0.004680049 0.001065625 0.008200559 -0.001719592 -0.005018342 0.006242968 -0.002473986 -0.002459349 0.002671874 -0.000984309 -0.003009722 0.000647161 -0.001596585 -0.000441444 -0.000313275 -0.002332448 0.002476171 0.003852222 0.001791253 -0.001093232 0.002059407 0.001944480 -0.000355948 0.001300257 0.002650814 0.070704454 0.019774163 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1346.22184573608 -1346.22187832983 -0.000032593748 -1346.22187749527 0.000000834563 -1346.22187861623 -0.000001120965 -1346.22187863626 -0.000000020027 -1346.22187865325 -0.000000016988 -1346.22187865413 -0.000000000879 -1346.22187865429 -0.000000000162 -1346.22187865421 0.000000000080 -1346.22187865 9 1.340453605882e+03 -7.584331078819e+03 2.688293363116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.325933 -24.321814 -24.321475 -18.823308 -18.814113 -18.802974 -18.798227 -18.778321 -18.774830 -18.767760 -14.069936 -10.169868 -10.050232 -10.045908 -10.037655 -10.023892 -9.991104 -9.987968 -9.981262 -9.977346 -9.957813 -9.918737 -9.905735 -1.209139 -1.132467 -1.131699 -1.028353 -1.016182 -0.999327 -0.992274 -0.948611 -0.944266 -0.937976 -0.890713 -0.767716 -0.740108 -0.699016 -0.692817 -0.683658 -0.654230 -0.623467 -0.611770 -0.588786 -0.566496 -0.547099 -0.537270 -0.535204 -0.528665 -0.527189 -0.487814 -0.473366 -0.464381 -0.457076 -0.447343 -0.439800 -0.432878 -0.428751 -0.421629 -0.418273 -0.409103 -0.407376 -0.404773 -0.404082 -0.402886 -0.396886 -0.394210 -0.383374 -0.381480 -0.376150 -0.372248 -0.367207 -0.364789 -0.361551 -0.359920 -0.353648 -0.345350 -0.334869 -0.331556 -0.326537 -0.311177 -0.289634 -0.278436 -0.273353 -0.262842 -0.251187 -0.248231 -0.245776 -0.241836 -0.234938 -0.084676 -0.061470 -0.050669 0.004165 0.007727 0.023063 0.028442 0.034883 0.054313 0.070480 0.074036 0.074802 0.089564 0.092774 0.094516 0.103695 0.109820 0.117718 0.120034 0.124840 0.126029 0.133247 0.135412 0.143435 0.146348 0.154514 0.155533 0.156843 0.164203 0.164943 0.170970 0.175718 0.178944 0.187216 0.192360 0.204018 0.214023 0.218615 0.224675 0.229764 0.235828 0.246234 0.250104 0.254090 0.254810 0.259763 0.267117 0.270329 0.289717 0.293464 0.299185 0.302636 0.309283 0.314680 0.329115 0.333738 0.345389 0.358236 0.360963 0.377825 0.378912 0.393416 0.397987 0.408107 0.412433 0.432053 0.437781 0.451869 0.462942 0.472603 0.478232 0.481398 0.491826 0.499713 0.523458 0.543553 0.551755 0.571774 0.582557 0.612265 0.617155 0.626534 0.642719 0.648990 0.662135 0.678395 0.700321 0.703980 0.725396 0.740885 0.745970 0.769104 0.790434 0.794267 0.811510 0.818053 0.830571 0.834299 0.846545 0.854792 0.863038 0.872062 0.885240 0.891438 0.895805 0.905632 0.917395 0.925721 0.937893 0.957563 0.959361 0.975880 0.995916 1.010491 1.025129 1.031521 1.044812 1.052509 1.062231 1.070284 1.078961 1.085147 1.100534 1.106815 1.115344 1.117973 1.139782 1.150444 1.167247 1.182840 1.193301 1.197247 1.212167 1.237428 1.251137 1.289492 1.309514 1.395864 1.420751 1.498122 1.635788 1.649969 1.692379 1.706685 1.755162 1.780680 1.783713 1.806400 1.829374 2.131909 22.224777 22.351007 22.378593 22.421229 22.434346 22.503795 22.545032 22.555238 22.594391 22.613043 22.617028 22.640513 31.457996 41.491973 41.497946 41.513478 41.518199 41.528250 41.538043 41.549322 52.886762 52.900805 53.025393 37.166944 37.166759 37.166837 29.115082 29.115300 29.117171 29.117339 29.116988 29.117086 29.116887 22.044834 15.964785 15.956841 15.957906 15.957898 15.959703 15.956841 15.957306 15.957313 15.957142 15.958257 15.954844 15.954521 3.294246 3.870764 3.872548 2.423051 2.474446 2.367748 2.522222 2.781849 2.623453 2.824273 2.186443 1.759080 1.704606 1.676023 1.818045 1.979256 1.661870 1.841041 1.777100 2.002988 1.680549 2.067555 1.897324 2.714177 1.943361 2.068597 1.592104 1.492928 1.455526 1.558080 1.754346 1.500419 1.661889 1.591151 1.776692 1.434428 2.940684 2.088271 2.083212 2.395497 1.931406 1.632917 2.190236 2.343316 2.557350 1.408725 1.528036 2.694658 2.509894 3.489177 1.573833 1.667711 1.817478 1.889702 1.904069 1.910313 2.119268 2.203722 2.248928 2.340302 2.266945 2.370833 2.384026 2.377952 2.419267 2.434313 2.439204 2.248982 2.265564 2.442152 3.178913 2.030518 3.880772 2.124963 2.268735 1.982961 1.862792 2.653440 1.584001 2.060610 1.678331 1.563242 1.575358 1.788254 1.666248 1.850725 1.679296 1.266694 1.630482 1.381358 1.471505 1.631202 1.393899 1.842087 1.155413 1.497758 1.404984 1.746796 1.737758 1.926101 1.990778 2.034405 1.718114 1.798884 1.702606 1.760430 1.744279 1.484494 1.421649 1.570424 1.486011 1.350876 1.608649 1.753129 2.096709 1.946494 2.034074 1.934784 1.684567 2.065784 2.301294 1.996362 2.003834 2.130859 2.148981 2.350150 2.434610 1.970398 1.759418 1.949651 2.121535 2.185505 2.094912 2.223036 2.286525 2.272760 2.831476 2.572737 2.643054 2.877387 2.514438 1.888930 1.941981 2.285426 2.131614 2.480763 2.375083 2.392955 2.449664 2.453739 2.741204 2.575869 2.766522 2.717495 2.742430 2.964118 2.628493 2.921550 2.703859 2.785620 2.853039 2.890732 2.689211 2.891508 2.938918 2.844735 2.955187 3.019204 3.032924 2.886369 2.997550 2.975382 2.941177 2.941221 3.197642 2.934859 3.035611 2.976054 2.969022 2.864752 2.857329 2.809725 2.640114 2.997467 2.768431 3.060330 2.825262 2.869076 2.733908 2.886906 2.910061 2.771781 2.807598 2.873316 3.082947 2.997476 3.172695 3.102935 2.775127 2.978572 3.311917 3.226661 2.941048 3.238357 3.465601 3.822058 5.085300 5.160093 5.274592 5.102050 5.173221 6.166095 5.305312 5.346713 6.253504 6.438775 57.407487 57.405701 57.403599 57.410036 57.383087 57.397918 57.408349 57.395639 57.386141 57.384617 57.381599 57.394424 80.073742 105.845145 105.847540 105.843726 105.845827 105.845450 105.845584 105.842490 135.441912 135.438936 135.433862 1.340453605882D+03 PT6552.100S Sun Mar 4 11:45:10 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 34 35 36 37 38 39 F F F O O O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.133046 -0.111359 -0.133698 -0.220498 -0.272246 -0.244290 -0.264120 -0.192867 -0.201305 -0.221058 -0.358258 -0.072167 -0.149158 -0.150584 -0.087174 -0.415165 0.158482 0.320912 0.326433 -0.507396 0.254115 -0.799766 -0.783678 0.311257 0.293907 0.297337 0.285988 0.237207 0.249372 0.345915 0.225568 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13104 0.86122 1.03329 0.91182 1.14572 1.36450 1.39569 0.34327 0.47165 0.48374 1.13104 0.86122 1.03355 0.91067 1.40102 1.23853 1.26701 0.48829 0.39808 0.40938 1.13103 0.86124 1.03055 0.91181 1.34199 1.23509 1.33018 0.47026 0.40706 0.45667 1.13245 0.85928 0.94963 0.90985 1.07831 1.17662 1.14118 0.27315 0.38746 0.32958 1.13242 0.85924 0.95062 0.91366 1.21050 1.02423 1.17870 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0.81705 0.22132 0.74756 0.81933 0.84505 0.11677 0.06834 0.04821 1.17470 0.81400 0.81631 0.22054 0.80987 0.84938 0.76258 0.07991 0.06095 0.09475 1.17437 0.81428 0.74937 0.67471 0.88065 0.79525 0.95393 0.15075 0.10955 0.19830 1.17493 0.81372 0.82371 0.34270 0.75462 0.69912 0.81801 0.09254 0.07912 0.09550 1.17415 0.81433 0.72645 0.72718 0.92693 0.89574 0.93069 0.20917 0.17512 0.19519 1.17416 0.81434 0.72750 0.71967 0.89779 0.89702 0.95497 0.17781 0.17739 0.22257 0.50400 0.18690 0.50630 0.17935 0.50783 0.20350 0.51349 0.20505 0.50906 0.24648 0.51296 0.23419 0.47966 0.15756 0.51164 0.26779 0.51140 0.25470 0.51310 0.24661 0.50471 0.25055 0.49752 0.21873 0.50490 0.25196 0.50578 0.23443 0.50248 0.24989 0.50190 0.24717 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 34 35 36 37 38 39 F F F O O O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.141947 -0.138789 -0.175878 -0.237511 -0.266977 -0.246736 -0.264526 -0.224272 -0.240144 -0.249434 -0.359830 -0.061867 -0.150669 -0.124942 -0.082714 -0.410536 0.186937 0.327706 0.317018 -0.501152 0.306013 -0.774943 -0.763241 0.309108 0.314349 0.288671 0.281465 0.244459 0.252845 0.362780 0.220576 0.233900 0.240298 0.244746 0.283744 0.243147 0.259783 0.247632 0.250929 0.00000 -1.88041222e+00 5.87077465e-01 -4.67070957e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7795 1.4922 -1.1872 5.1459 -133.6537 -124.0509 -141.8253 0.9870 1.0030 -16.7042 -0.4771 9.1258 -8.6487 0.9870 1.0030 -16.7042 -104.8850 -1.2704 -20.2513 -5.5740 11.3268 -21.1875 9.1083 32.0993 4.4951 21.5817 -5354.2298 -2280.8542 -1644.7685 129.5823 -184.8369 39.6484 -33.9616 -95.3078 -90.7235 -1189.9683 -1210.9150 -684.2274 -124.7585 -53.9168 66.4296 0 -1346.2218787 5.537E-9 4.889E-5 -0.3547124,6.7847981,-6.4300857,0.7338457,0.7457003,-12.4191757 C01 [X(C12H16F3N1O7)] -1.8804122 0.5870775 -0.467071 @ 0.000046128 0.000008199 -0.000062369 -0.000031327 0.000036059 -0.000053368 -0.000018021 0.000009245 0.000017159 -0.000009213 -0.000051434 -0.000050458 0.000018428 0.000039671 -0.000013974 0.000076111 -0.000084328 0.000055244 0.000031116 0.000022620 -0.000017405 0.000042063 -0.000001403 0.000056220 -0.000009889 0.000012371 -0.000059963 0.000071235 -0.000026394 0.000113925 0.000024743 0.000016552 -0.000006511 0.000005061 0.000045569 0.000036994 -0.000024629 -0.000029244 0.000039676 0.000030339 0.000021668 -0.000020678 -0.000017572 0.000040707 0.000020767 -0.000017352 -0.000005873 0.000016531 -0.000097670 0.000055185 -0.000047023 -0.000039787 -0.000069194 0.000056138 -0.000231146 0.000136539 -0.000257870 0.000010776 -0.000004334 0.000020847 -0.000026240 -0.000076319 0.000110158 0.000032864 0.000011982 0.000003445 0.000035195 -0.000066288 0.000053089 0.000001248 -0.000007826 -0.000029619 0.000025778 -0.000011260 -0.000030521 0.000013153 0.000010625 0.000013344 0.000000229 -0.000005198 0.000008676 -0.000009776 0.000011274 0.000008691 0.000013035 0.000001991 0.000000412 0.000012707 -0.000031705 0.000049367 0.000004171 -0.000004242 -0.000001165 0.000002734 -0.000000511 -0.000001401 0.000011343 0.000001200 -0.000003064 -0.000007442 -0.000005650 -0.000008672 0.000000419 -0.000007611 0.000007995 0.000000866 0.000017084 -0.000012279 0.000002971 -0.000000490 -0.000009106 0.000031279 0.000021585 0.000009767 -0.000003928 -0.000030824 -0.000013000 327.12610959999984 AuxInfo=1/0/N:22,23,20,16,18,19,13,12,14,15,17,21,1,2,3,11,9,10,8,7,4,5,6/E:(13,14,15)/CRV:5.3,6.3,11.3,17.1,18.1,19.1/rA:39FFFOOOOO1O1O1NCCCCCC3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s5;s11s12;s6s12;s4s7s14;s4s13;s8s11;s5s9;s6s10;s7;s1s2s3s17;s18;s19;s12;s13;s14;s15;s16;s16;s11;s20;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000266059 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H16F3NO7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.12610959999984 0 1 AuxInfo=1/0/N:22,23,20,16,18,19,13,12,14,15,17,21,1,2,3,11,9,10,8,7,4,5,6/E:(13,14,15)/CRV:5.3,6.3,11.3,17.1,18.1,19.1/rA:39FFFOOOOO1O1O1NCCCCCC3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s5;s11s12;s6s12;s4s7s14;s4s13;s8s11;s5s9;s6s10;s7;s1s2s3s17;s18;s19;s12;s13;s14;s15;s16;s16;s11;s20;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10262.inp" -scrdir="/scratch/" chk=000266059-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 000266059 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 19 19 19 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000287 0.000079 0.097261 0.025997 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.637853e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2209.3622347551 262 616 262 89 89 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 39 39 39 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 0 0 0 0 0 0 327.12610959999984 AuxInfo=1/0/N:22,23,20,16,18,19,13,12,14,15,17,21,1,2,3,11,9,10,8,7,4,5,6/E:(13,14,15)/CRV:5.3,6.3,11.3,17.1,18.1,19.1/rA:39FFFOOOOO1O1O1NCCCCCC3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s5;s11s12;s6s12;s4s7s14;s4s13;s8s11;s5s9;s6s10;s7;s1s2s3s17;s18;s19;s12;s13;s14;s15;s16;s16;s11;s20;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266036 0.000000 2.272689 2.272790 0.000000 5.908481 6.054058 4.562758 0.000000 5.521944 4.543762 4.855193 4.192410 0.000000 7.567030 6.554883 6.160089 3.795791 2.853076 0.000000 7.928841 7.696109 6.628464 2.416387 4.366511 2.799272 0.000000 2.978565 2.920757 3.641209 5.101583 3.113384 5.728566 6.385452 0.000000 6.592480 6.083007 6.576265 5.406846 2.333724 4.361764 5.151097 3.677458 0.000000 8.085849 6.937480 6.175285 4.306498 4.595741 2.329884 3.850845 7.010074 6.531149 0.000000 3.392943 3.462054 2.659408 2.866929 2.871826 4.433777 4.574624 2.350309 4.224940 5.336048 0.000000 5.755286 5.226859 4.891734 2.903871 1.477597 2.409516 3.006296 3.630273 2.730866 4.211480 2.514345 0.000000 4.697327 4.765143 4.119808 2.455235 2.475774 3.814480 3.560022 2.919443 3.295942 5.220692 1.474799 1.557843 0.000000 6.304618 5.581744 4.897715 2.482053 2.419199 1.480870 2.421103 4.715936 4.141795 2.744217 3.071024 1.529940 2.553746 0.000000 6.821351 6.506652 5.315920 1.481459 3.811598 2.512143 1.438010 5.609629 5.165695 3.101471 3.566103 2.548955 2.948579 1.553025 0.000000 5.505994 5.905847 4.726230 1.484613 3.812381 4.224836 2.876675 4.289038 4.467650 5.349529 2.446532 2.514670 1.536823 2.926315 2.446857 0.000000 2.446434 2.444477 2.485175 4.234329 3.131135 5.311657 5.837026 1.259701 4.301138 6.260153 1.367754 3.358229 2.489407 4.115750 4.860260 3.687519 0.000000 5.993964 5.132426 5.814594 5.272125 1.415061 3.907514 5.251798 3.156409 1.249117 5.878357 3.753146 2.445666 3.186329 3.686024 4.967036 4.570234 3.689123 0.000000 8.303340 7.110557 6.623402 4.496882 4.001861 1.402084 3.543194 6.781749 5.700548 1.252830 5.358643 3.699935 4.981466 2.447372 3.132484 5.261045 6.230849 5.125498 0.000000 8.896416 8.856540 7.524061 3.030655 5.821321 4.101901 1.474696 7.627677 6.519502 4.628476 5.664598 4.428974 4.729655 3.764457 2.432631 3.672296 6.994163 6.699623 4.539897 0.000000 1.405399 1.402644 1.427575 5.046683 4.358097 6.282171 6.920951 2.436565 5.778965 6.752594 2.449042 4.666985 3.855008 5.082868 5.750790 4.812885 1.555678 5.027303 6.958861 7.978565 0.000000 6.103784 4.887670 6.124072 6.506783 2.398918 4.885851 6.626141 3.406111 2.471753 6.608542 4.589030 3.760855 4.410127 4.789269 6.203369 5.889533 4.123479 1.505461 5.895445 8.091552 5.173285 0.000000 9.599355 8.248821 8.002507 5.902277 4.868437 2.400341 4.556048 7.858279 6.259753 2.469431 6.690389 4.774297 6.206042 3.773140 4.479645 6.552166 7.460643 5.738366 1.510264 5.459138 8.236445 6.360484 0.000000 6.658335 6.234222 5.945253 3.383568 2.120699 2.595126 2.785230 4.319229 2.376661 4.706658 3.444973 1.105035 2.178602 2.181153 2.888897 2.800407 4.252327 2.561990 3.987093 4.190456 5.658220 4.028537 4.833416 0.000000 4.739404 5.001829 4.682887 3.428592 2.753759 4.571904 4.307899 2.570102 2.778590 6.207640 2.100031 2.171767 1.104408 3.489207 3.940605 2.193864 2.604343 2.948195 5.841031 5.456178 4.112922 4.158606 6.943529 2.440452 0.000000 5.744025 4.826478 4.108275 2.772616 2.606070 2.111225 3.353046 4.539953 4.714420 2.522019 2.842114 2.187429 2.890493 1.105450 2.160054 3.409363 3.764490 4.011849 2.609168 4.548221 4.440823 4.853983 4.028347 3.100234 3.885703 0.000000 7.270667 6.861836 5.502537 2.049747 4.597020 2.898402 2.119814 6.385240 6.169420 2.580671 4.234818 3.501917 3.898965 2.206215 1.104370 3.353621 5.508675 5.854681 3.004493 2.616452 6.167311 6.981449 4.384970 3.922650 4.945808 2.421298 0.000000 6.491449 6.862123 5.812576 2.134503 4.155125 4.293842 2.496343 4.972045 4.356546 5.671990 3.413768 2.759452 2.185268 3.263377 2.668209 1.104958 4.571226 4.718675 5.409658 3.203504 5.818087 6.156826 6.550537 2.591370 2.535291 4.014818 3.657278 0.000000 5.174281 5.989134 4.621103 2.066701 4.652221 5.287322 3.826121 4.429530 5.198216 6.236575 2.679513 3.494848 2.198739 3.929061 3.358892 1.100583 3.781601 5.329401 6.266536 4.363310 4.739394 6.567714 7.602855 3.818611 2.591295 4.243048 4.108371 1.808933 0.000000 3.535235 3.628220 2.197987 2.487531 3.538321 4.527258 4.521661 3.251231 5.129491 4.982849 1.025998 3.032927 2.147944 3.094535 3.316678 2.577634 2.085261 4.609907 5.238612 5.454731 2.570493 5.420058 6.669958 4.004989 2.980478 2.659493 3.755261 3.651736 2.711354 0.000000 9.345083 9.163309 7.755625 3.487914 6.308500 4.223351 2.131538 8.247565 7.276119 4.199769 6.178535 5.010669 5.422766 4.040013 2.713411 4.441756 7.515469 7.314484 4.306756 1.107712 8.358690 8.625583 5.184475 4.906651 6.262596 4.662162 2.432995 4.156390 5.118768 5.829528 0.000000 8.559430 8.787980 7.274877 2.748333 6.174998 4.845310 2.137155 7.546827 6.836241 5.300192 5.504927 4.721788 4.653944 4.199586 2.730914 3.339796 6.854668 7.050338 5.352581 1.105601 7.777259 8.460990 6.410888 4.578664 5.349237 4.878775 2.933865 2.934801 3.780147 5.230608 1.807080 0.000000 9.727285 9.693746 8.477799 3.971508 6.319050 4.582799 2.064107 8.238156 6.686673 5.362861 6.444510 4.952198 5.345833 4.473128 3.337472 4.339110 7.731654 7.026953 5.080959 1.099935 8.827779 8.456602 5.763159 4.477304 5.923149 5.376029 3.628696 3.631253 5.035814 6.354048 1.807180 1.809777 0.000000 6.376204 4.818653 6.100389 6.655848 2.515913 4.604799 6.725158 3.976858 3.290768 6.082529 4.858657 3.979027 4.827873 4.684998 6.199015 6.274528 4.454911 2.163114 5.402358 8.196472 5.299809 1.101144 5.777226 4.372192 4.807729 4.598297 6.839909 6.608262 7.017323 5.543788 8.599380 8.645092 8.616676 0.000000 5.258896 4.130442 5.585825 6.628874 2.830860 5.564100 7.118666 2.681485 3.008837 7.124780 4.320543 4.131374 4.414114 5.207818 6.554209 5.945803 3.555413 2.124252 6.562272 8.555826 4.471608 1.105900 7.186573 4.558566 4.078672 5.129129 7.324906 6.349729 6.464949 5.180586 9.110945 8.801606 9.000421 1.786101 0.000000 7.000263 5.863925 7.182952 7.393077 3.318383 5.603221 7.302875 4.231300 2.672297 7.456346 5.570015 4.567891 5.245564 5.659746 7.043315 6.678975 5.090396 2.146825 6.631160 8.758591 6.169487 1.100081 6.913299 4.617047 4.851210 5.836721 7.864078 6.815337 7.360619 6.443152 9.338848 9.167869 9.011091 1.811400 1.794127 0.000000 9.747520 8.434653 8.353734 6.131402 4.618773 2.428946 4.578910 7.715155 5.648053 3.342570 6.770209 4.594392 6.113606 3.909055 4.726836 6.549249 7.482307 5.252667 2.167326 5.586288 8.416469 5.896002 1.098940 4.448794 6.706930 4.364222 4.869935 6.420179 7.636941 6.908340 5.498143 6.566557 5.731225 5.401365 6.821627 6.308851 0.000000 10.444750 9.179836 8.751132 6.289044 5.832245 3.151153 4.738830 8.793954 7.140966 2.799268 7.456983 5.551503 6.920621 4.442793 4.824060 7.058631 8.333081 6.716922 2.146721 5.369047 9.094714 7.421004 1.103634 5.532336 7.698316 4.749766 4.571239 6.979813 8.093557 7.351991 4.929634 6.377666 5.594289 6.870489 8.248506 7.956458 1.802388 0.000000 9.764485 8.205244 8.140747 6.622233 5.218761 3.133168 5.531799 8.126370 6.758985 2.810821 7.106876 5.384010 6.803733 4.404726 5.269744 7.295537 7.737292 6.078796 2.144137 6.466709 8.370809 6.456095 1.103953 5.575768 7.539119 4.423504 5.106587 7.404122 8.319159 7.070127 6.145861 7.376044 6.832836 5.713868 7.258243 7.009007 1.801150 1.776902 0.000000 C12H16F3NO7 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 0 0 0 0 0 0 327.12610959999984 AuxInfo=1/0/N:22,23,20,16,18,19,13,12,14,15,17,21,1,2,3,11,9,10,8,7,4,5,6/E:(13,14,15)/CRV:5.3,6.3,11.3,17.1,18.1,19.1/rA:39FFFOOOOO1O1O1NCCCCCC3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s5;s11s12;s6s12;s4s7s14;s4s13;s8s11;s5s9;s6s10;s7;s1s2s3s17;s18;s19;s12;s13;s14;s15;s16;s16;s11;s20;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3238213 0.1645383 0.1490612 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= 14535 NPrTT= 75222 LenC2= 12516 LenP2D= 39250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.42D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 251 251 251 252 253 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1345.70889074240 -1345.22813723369 0.480753508712 -1345.98421651729 -0.756079283605 -1346.05643075832 -0.072214241025 -1346.20744367448 -0.151012916162 -1346.21796362307 -0.010519948593 -1346.22141225763 -0.003448634563 -1346.22176156071 -0.000349303078 -1346.22180559728 -0.000044036565 -1346.22186520299 -0.000059605708 -1346.22185916836 0.000006034628 -1346.22186633373 -0.000007165376 -1346.22186637384 -0.000000040106 -1346.22186642871 -0.000000054867 -1346.22186643277 -0.000000004063 -1346.22186643350 -0.000000000732 -1346.22186643361 -0.000000000111 -1346.22186643360 0.000000000009 -1346.22186643 18 1.340453790024e+03 -7.584331282245e+03 2.688293391032e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629081. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 1.75D+02 3.88D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 9.53D+01 1.85D+00. 117 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 4.93D-01 7.15D-02. 117 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 2.60D-04 1.76D-03. 92 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 4.57D-08 1.58D-05. 9 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 5.34D-12 2.20D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 2.23D-15 6.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 572 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.547 -11.237 156.794 6.453 0.022 144.074 258.225 -26.472 265.282 10.915 -33.941 273.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4045.600S Sun Mar 4 12:02:12 2018 -24.32594 -24.32182 -24.32148 -18.82331 -18.81412 -18.80297 -18.79820 -18.77834 -18.77483 -18.76776 -14.06992 -10.16987 -10.05023 -10.04591 -10.03765 -10.02390 -9.99111 -9.98796 -9.98125 -9.97734 -9.95780 -9.91874 -9.90574 -1.20914 -1.13247 -1.13170 -1.02835 -1.01618 -0.99932 -0.99228 -0.94861 -0.94426 -0.93798 -0.89071 -0.76772 -0.74011 -0.69902 -0.69282 -0.68366 -0.65423 -0.62347 -0.61177 -0.58879 -0.56650 -0.54710 -0.53728 -0.53521 -0.52867 -0.52719 -0.48781 -0.47336 -0.46438 -0.45707 -0.44734 -0.43980 -0.43287 -0.42875 -0.42163 -0.41828 -0.40911 -0.40738 -0.40477 -0.40408 -0.40288 -0.39688 -0.39421 -0.38337 -0.38148 -0.37615 -0.37225 -0.36721 -0.36479 -0.36155 -0.35992 -0.35365 -0.34535 -0.33487 -0.33156 -0.32654 -0.31118 -0.28963 -0.27844 -0.27335 -0.26284 -0.25118 -0.24823 -0.24577 -0.24183 -0.23494 -0.08468 -0.06147 -0.05067 0.00416 0.00772 0.02307 0.02844 0.03488 0.05433 0.07048 0.07405 0.07480 0.08957 0.09278 0.09452 0.10369 0.10983 0.11773 0.12004 0.12485 0.12604 0.13325 0.13541 0.14343 0.14636 0.15452 0.15553 0.15685 0.16422 0.16494 0.17096 0.17573 0.17893 0.18723 0.19237 0.20401 0.21402 0.21861 0.22470 0.22976 0.23583 0.24625 0.25011 0.25409 0.25482 0.25978 0.26716 0.27034 0.28974 0.29347 0.29917 0.30265 0.30935 0.31466 0.32911 0.33378 0.34537 0.35832 0.36097 0.37786 0.37892 0.39339 0.39801 0.40813 0.41245 0.43208 0.43779 0.45188 0.46292 0.47262 0.47823 0.48139 0.49183 0.49971 0.52348 0.54357 0.55178 0.57178 0.58256 0.61227 0.61716 0.62654 0.64270 0.64898 0.66211 0.67843 0.70031 0.70398 0.72538 0.74089 0.74597 0.76910 0.79045 0.79425 0.81149 0.81806 0.83057 0.83431 0.84652 0.85479 0.86301 0.87206 0.88523 0.89142 0.89581 0.90563 0.91737 0.92571 0.93789 0.95755 0.95936 0.97588 0.99592 1.01047 1.02512 1.03153 1.04482 1.05249 1.06222 1.07028 1.07896 1.08515 1.10054 1.10681 1.11533 1.11797 1.13978 1.15044 1.16725 1.18283 1.19332 1.19724 1.21218 1.23742 1.25115 1.28949 1.30952 1.39592 1.42076 1.49816 1.63580 1.64998 1.69240 1.70670 1.75518 1.78067 1.78371 1.80640 1.82937 2.13192 22.22477 22.35100 22.37859 22.42123 22.43434 22.50381 22.54504 22.55524 22.59438 22.61304 22.61703 22.64052 31.45801 41.49198 41.49795 41.51348 41.51820 41.52826 41.53804 41.54932 52.88676 52.90080 53.02539 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 34 35 36 37 38 39 F F F O O O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.141934 -0.138793 -0.175883 -0.237522 -0.267054 -0.246715 -0.264476 -0.224245 -0.240171 -0.249416 -0.359967 -0.061553 -0.150485 -0.124884 -0.083177 -0.410422 0.186937 0.327730 0.316944 -0.501097 0.306031 -0.774915 -0.763220 0.309117 0.314312 0.288655 0.281603 0.244401 0.252783 0.362721 0.220574 0.233894 0.240266 0.244739 0.283736 0.243144 0.259787 0.247633 0.250923 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 18 19 20 21 22 23 F F F O O O O O O O N C C C C C C C C C C C C -0.141934 -0.138793 -0.175883 -0.237522 -0.267054 -0.246715 -0.264476 -0.224245 -0.240171 -0.249416 0.002754 0.247564 0.163827 0.163771 0.198427 0.086762 0.186937 0.327730 0.316944 0.193637 0.306031 -0.003296 -0.004877 0.00000 1.94915940e+00 -4.82217625e-01 -2.55853435e-01 1.76547128e+02 -1.12369300e+01 1.56793784e+02 6.45281262e+00 2.15432831e-02 1.44073590e+02 -61.4085 -6.2132 -3.6065 -0.0007 -0.0006 0.0007 7.1950 16.5122 23.8037 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -61.3735 16.1997 23.7298 36.9457 41.8144 47.1804 53.2441 69.0847 78.8401 83.7506 103.9770 117.0546 123.3524 128.2747 153.7592 175.5381 193.6837 204.2646 217.7137 244.8416 251.6238 269.6306 286.5439 302.2352 327.2331 354.3322 360.4465 379.6556 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