Gaussian 09 GINC-KIMIK2023 CBGUSER 000264274 EM64L-G09RevD.01 27-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 200.14859999999993 0 1 AuxInfo=1/0/N:11,9,7,5,3,4,6,8,16,15,13,10,14,12,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:36O1O1CCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s10;s2s13;s12;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2942.inp" -scrdir="/scratch/" chk=000264274.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 000264274 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 15 15 16 12 14 4 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 13 31 32 33 15 14 34 16 16 35 36 1.2097 1.2101 1.5347 1.5347 1.1074 1.1072 1.534 1.1078 1.1072 1.5345 1.1071 1.1073 1.5376 1.1074 1.108 1.5353 1.1069 1.107 1.4976 1.1102 1.1152 1.5271 1.1076 1.1077 1.5138 1.3399 1.0958 1.0959 1.096 1.4972 1.4883 1.0939 1.5011 1.333 1.0937 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 12 9 9 9 31 31 32 1 1 10 10 10 14 2 2 13 12 12 16 14 14 15 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 13 13 31 32 33 32 33 33 10 15 15 14 34 34 13 16 16 16 35 35 15 36 36 111.3757 109.9186 109.9688 109.8004 109.8269 105.7996 111.2681 109.8034 109.8368 109.9331 110.0601 105.7946 111.4027 109.9159 109.8837 109.8512 109.8441 105.7907 111.1319 110.0358 109.8836 109.9866 109.6855 105.9881 111.4761 109.9924 109.9799 109.7657 109.7582 105.7074 111.2137 110.1048 109.5552 110.1596 110.2188 105.4307 111.7022 109.8742 109.8659 109.7014 109.6975 105.8306 116.1064 123.5838 120.3097 111.182 111.6315 111.6243 107.4047 107.3988 107.3681 122.2515 121.3272 116.4179 122.992 122.3668 114.641 122.4346 121.3966 116.1679 122.0594 114.724 123.2131 121.6317 115.0099 123.3582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D87 D88 D89 D90 D91 D92 D93 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 27 27 28 28 7 7 7 29 29 29 30 30 30 8 8 13 13 8 8 12 12 1 1 10 10 10 10 34 34 2 2 13 13 12 12 35 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 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 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 13 12 13 12 13 31 32 33 31 32 33 31 32 33 1 15 1 15 14 34 14 34 16 35 16 35 2 16 2 16 15 36 15 36 14 36 14 36 179.9493 58.0116 -57.9296 58.0286 -63.9091 -179.8503 -58.0619 -179.9996 64.0592 179.9419 57.9407 -58.088 -58.0689 179.9299 63.9013 57.871 -64.1303 179.8411 179.7968 57.7237 -58.614 -58.3409 179.5861 63.2484 57.8051 -64.2679 179.3944 179.9654 -58.0395 57.9885 -57.9959 63.9992 -179.9729 57.9723 179.9674 -64.0046 179.8577 -57.7472 57.7649 -58.0407 64.3545 179.8665 58.1528 -179.4521 -63.94 -179.9919 58.024 -58.0185 57.8821 -64.102 179.8555 -57.8869 -179.871 64.0865 -106.4208 73.7266 131.2157 -48.6369 15.2863 -164.5663 -179.9813 -60.0626 60.1123 -57.8979 62.0209 -177.8042 57.9484 177.8671 -61.958 -6.6182 174.0452 173.2396 -6.097 -178.9645 0.8159 1.1888 -179.0308 -173.5053 5.8358 5.838 -174.8209 -176.2685 4.0855 3.9356 -175.7105 175.9493 -3.9294 -4.4007 175.7206 -0.6066 179.2618 -179.8912 -0.0228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 216 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 7631 LenP2D= 24469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.10D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00274 0.00299 0.00307 0.00310 0.00313 0.00319 0.00408 0.00769 0.01133 0.01432 0.01734 0.01944 0.02085 0.02169 0.03408 0.03416 0.03424 0.03457 0.03483 0.03528 0.03619 0.04176 0.04615 0.04771 0.04774 0.04785 0.04800 0.04822 0.04849 0.05484 0.05547 0.05564 0.08150 0.08334 0.08395 0.08408 0.08415 0.08431 0.08979 0.12113 0.12215 0.12247 0.12264 0.12270 0.12281 0.12797 0.15699 0.15993 0.16000 0.16000 0.16007 0.16054 0.19885 0.21145 0.21903 0.21910 0.21914 0.21920 0.22194 0.22355 0.23325 0.23855 0.24926 0.24994 0.25933 0.28024 0.28952 0.28993 0.29010 0.29048 0.29549 0.30204 0.30676 0.31092 0.31914 0.32071 0.32571 0.32764 0.32833 0.32850 0.32856 0.32877 0.32883 0.32894 0.32897 0.32905 0.32915 0.32923 0.32956 0.33023 0.33467 0.34136 0.34164 0.34250 0.34374 0.34397 0.34464 0.54160 0.58114 0.73792 1.00009 RFO step: Lambda=-8.35324837D-09. 1 2 0.00115100 0.00000065 0.00000037 0.00000004 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 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 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 D87 D88 D89 D90 D91 D92 D93 2.40653 2.40964 2.92058 2.92073 2.09723 2.09779 2.91819 2.09701 2.09807 2.92059 2.09809 2.09794 2.94597 2.09481 2.09111 2.92123 2.09822 2.09797 2.85302 2.09015 2.09094 2.91815 2.09622 2.09622 2.84764 2.59620 2.08932 2.09100 2.09087 2.81277 2.80062 2.07231 2.81789 2.58050 2.07082 2.07076 1.97577 1.90621 1.90855 1.90660 1.90747 1.85536 1.96882 1.90753 1.90815 1.90533 1.91287 1.85784 1.97631 1.90866 1.90669 1.90712 1.90642 1.85470 1.95595 1.91627 1.91054 1.90627 1.90150 1.87133 1.97805 1.90831 1.90771 1.90598 1.90567 1.85402 1.95997 1.90496 1.88082 1.91860 1.90849 1.88937 1.97136 1.90559 1.90500 1.91236 1.91144 1.85441 2.05121 2.15812 2.07371 1.94697 1.93698 1.93618 1.88145 1.88147 1.87802 2.11300 2.10114 2.06901 2.14203 2.11941 2.02175 2.12044 2.10673 2.05602 2.11930 2.02287 2.14099 2.10618 2.03245 2.14455 3.12459 1.00160 -1.02554 0.99623 -1.12675 3.12930 -1.02743 3.13277 1.10564 -3.14108 1.01095 -1.01224 -1.01294 3.13908 1.11590 1.01033 -1.12083 3.13917 3.13474 1.01305 -1.03675 -1.02422 3.13728 1.08747 1.00434 -1.11736 3.11602 3.13494 -1.01761 1.00514 -1.01622 1.11441 3.13716 1.00595 3.13659 -1.12384 3.11730 -1.03373 1.01435 -1.03846 1.09369 -3.14141 1.00040 3.13255 -1.10255 -3.13949 1.01139 -1.00881 1.01175 -1.12055 -3.14074 -1.00856 -3.14086 1.12213 -1.34799 1.77532 2.81081 -0.34906 0.73889 -2.42098 3.14135 -1.04342 1.04347 -1.01333 1.08508 -3.11122 1.01429 3.11270 -1.08360 -0.04186 3.10722 3.11709 -0.01701 -3.10856 0.02986 0.01453 -3.13023 -3.12351 0.01274 0.01064 -3.13629 3.13598 -0.00534 -0.00261 3.13927 3.14024 -0.00034 -0.00163 3.14098 -0.00149 3.13902 -3.13737 0.00314 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00002 0.00000 -0.00002 0.00005 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00004 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00002 -0.00021 -0.00018 -0.00018 -0.00020 -0.00016 -0.00017 -0.00019 -0.00015 -0.00016 0.00012 0.00010 0.00012 0.00010 0.00008 0.00010 0.00009 0.00007 0.00008 0.00039 0.00033 0.00034 0.00035 0.00030 0.00031 0.00034 0.00029 0.00030 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00025 -0.00012 -0.00024 -0.00023 -0.00010 -0.00022 -0.00020 -0.00006 -0.00018 0.00005 0.00004 0.00004 0.00004 0.00003 0.00003 0.00005 0.00004 0.00004 0.00110 0.00141 0.00082 0.00113 0.00117 0.00147 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00027 0.00025 -0.00002 -0.00004 -0.00036 -0.00030 -0.00005 0.00001 0.00011 0.00004 0.00013 0.00006 0.00015 0.00006 0.00009 0.00001 -0.00006 -0.00007 0.00002 0.00001 -0.00012 -0.00011 -0.00004 -0.00004 2.40656 2.40965 2.92056 2.92073 2.09724 2.09779 2.91819 2.09703 2.09806 2.92058 2.09809 2.09794 2.94582 2.09480 2.09109 2.92124 2.09822 2.09797 2.85308 2.09017 2.09099 2.91815 2.09621 2.09622 2.84765 2.59619 2.08932 2.09100 2.09087 2.81275 2.80064 2.07231 2.81786 2.58051 2.07082 2.07076 1.97577 1.90620 1.90857 1.90659 1.90748 1.85535 1.96882 1.90751 1.90818 1.90531 1.91288 1.85783 1.97634 1.90866 1.90667 1.90711 1.90642 1.85469 1.95595 1.91626 1.91050 1.90631 1.90148 1.87134 1.97805 1.90832 1.90771 1.90598 1.90567 1.85401 1.96019 1.90511 1.88083 1.91851 1.90837 1.88920 1.97139 1.90559 1.90499 1.91236 1.91142 1.85441 2.05120 2.15818 2.07368 1.94697 1.93701 1.93617 1.88145 1.88147 1.87802 2.11302 2.10111 2.06903 2.14204 2.11943 2.02171 2.12041 2.10675 2.05603 2.11932 2.02288 2.14098 2.10616 2.03249 2.14453 3.12437 1.00142 -1.02572 0.99603 -1.12692 3.12913 -1.02762 3.13262 1.10547 -3.14096 1.01104 -1.01213 -1.01284 3.13916 1.11599 1.01042 -1.12076 3.13925 3.13513 1.01338 -1.03641 -1.02386 3.13758 1.08778 1.00468 -1.11707 3.11632 3.13492 -1.01762 1.00513 -1.01622 1.11443 3.13717 1.00595 3.13659 -1.12385 3.11705 -1.03386 1.01411 -1.03869 1.09359 3.14156 1.00020 3.13248 -1.10273 -3.13944 1.01143 -1.00876 1.01180 -1.12052 -3.14071 -1.00851 -3.14082 1.12217 -1.34689 1.77673 2.81163 -0.34793 0.74005 -2.41951 3.14133 -1.04344 1.04345 -1.01334 1.08507 -3.11122 1.01427 3.11268 -1.08361 -0.04160 3.10747 3.11707 -0.01706 -3.10892 0.02956 0.01449 -3.13022 -3.12340 0.01278 0.01077 -3.13623 3.13613 -0.00527 -0.00251 3.13927 3.14017 -0.00041 -0.00161 3.14099 -0.00160 3.13892 -3.13741 0.00311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.004837 0.001151 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.353120e-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 R33 R34 R35 R36 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 15 15 16 12 14 4 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 13 31 32 33 15 14 34 16 16 35 36 1.2735 1.2751 1.5455 1.5456 1.1098 1.1101 1.5442 1.1097 1.1102 1.5455 1.1103 1.1102 1.5589 1.1085 1.1066 1.5458 1.1103 1.1102 1.5098 1.1061 1.1065 1.5442 1.1093 1.1093 1.5069 1.3738 1.1056 1.1065 1.1064 1.4885 1.482 1.0966 1.4912 1.3655 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 12 9 9 9 31 31 32 1 1 10 10 10 14 2 2 13 12 12 16 14 14 15 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 13 13 31 32 33 32 33 33 10 15 15 14 34 34 13 16 16 16 35 35 15 36 36 113.2033 109.218 109.352 109.24 109.2902 106.3045 112.8051 109.2931 109.3289 109.1674 109.5993 106.4462 113.2342 109.3582 109.2451 109.2696 109.23 106.2664 112.0677 109.7941 109.4658 109.2212 108.9477 107.2191 113.3342 109.3382 109.3036 109.2046 109.1868 106.2273 112.2982 109.1461 107.763 109.9278 109.3487 108.2531 112.9508 109.1822 109.1482 109.5703 109.5172 106.25 117.5257 123.6514 118.8148 111.5532 110.981 110.9347 107.7992 107.8004 107.6028 121.0662 120.3867 118.5457 122.7291 121.4332 115.8375 121.4921 120.7065 117.8014 121.4271 115.9022 122.67 120.6754 116.4507 122.8738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 27 27 28 28 7 7 7 29 29 29 30 30 30 8 8 13 13 8 8 12 12 1 1 10 10 10 10 34 34 2 2 13 13 12 12 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 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 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 13 12 13 12 13 31 32 33 31 32 33 31 32 33 1 15 1 15 14 34 14 34 16 35 16 35 2 16 2 16 15 36 15 36 14 36 14 179.0256 57.3874 -58.7589 57.08 -64.5582 179.2955 -58.8672 179.4946 63.3483 -179.9706 57.923 -57.9972 -58.0373 179.8563 63.9361 57.8877 -64.2187 179.8611 179.6075 58.0434 -59.4016 -58.6832 179.7527 62.3077 57.5442 -64.0199 178.5351 179.6188 -58.3046 57.5904 -58.2254 63.8512 179.7462 57.637 179.7136 -64.3914 178.6084 -59.2286 58.118 -59.4992 62.6638 180.0104 57.3188 179.4817 -63.1717 -179.8797 57.9485 -57.8004 57.9692 -64.2026 -179.9514 -57.7862 -179.958 64.2931 -77.2344 101.7185 161.0476 -19.9995 42.3351 -138.7119 179.9864 -59.7837 59.7864 -58.0597 62.1702 -178.2598 58.1144 178.3443 -62.0857 -2.3987 178.0306 178.5961 -0.9747 -178.1075 1.7106 0.8328 -179.3491 -178.964 0.7298 0.6098 -179.6964 179.6783 -0.3057 -0.1493 179.8668 179.9222 -0.0195 -0.0937 179.9646 -0.0851 179.8528 -179.7579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 200.14859999999993 AuxInfo=1/0/N:11,9,7,5,3,4,6,8,16,15,13,10,14,12,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:36O1O1CCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s10;s2s13;s12;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.327079 0.000000 5.992681 7.681607 0.000000 4.810391 6.849401 1.534665 0.000000 7.148011 9.109454 1.534681 2.535216 0.000000 3.794146 5.420686 2.533000 1.533967 3.898269 0.000000 8.384688 10.074908 2.535448 3.900040 1.534453 5.068447 0.000000 2.839915 4.869677 3.898715 2.533322 5.068536 1.537553 6.395409 0.000000 9.588495 11.486454 3.901638 5.072252 2.537037 6.396613 1.535264 7.605572 0.000000 2.389441 3.579889 5.037596 3.862849 6.361145 2.504669 7.573023 1.497619 8.882150 0.000000 10.840267 12.524643 5.069762 6.394876 3.897261 7.602761 2.534321 8.912112 1.527052 10.107306 0.000000 1.209663 4.123228 5.949466 4.804604 7.246763 3.521824 8.441709 2.555358 9.738432 1.513841 10.952564 0.000000 3.574268 2.368745 5.614864 4.598667 6.992729 3.196352 8.105927 2.501629 9.462251 1.339891 10.617490 2.476764 0.000000 4.121008 1.210056 6.939354 6.013514 8.372170 4.546011 9.408305 3.886098 10.812631 2.486351 11.905211 2.914992 1.488271 0.000000 2.363909 3.564534 7.160453 6.137279 8.542025 4.734109 9.644122 3.905514 11.007248 2.559303 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2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13247 0.85917 0.97879 0.83735 1.22582 1.14461 1.02521 0.37670 0.21505 0.33702 1.13247 0.85917 0.97871 0.83856 1.23194 1.15049 1.01094 0.37128 0.23993 0.34694 1.17429 0.81420 0.72383 0.61388 0.86663 0.91296 0.88219 0.05266 0.20837 0.14591 1.17428 0.81420 0.72397 0.61642 0.86222 0.91590 0.88475 0.04245 0.20319 0.13907 1.17429 0.81421 0.72442 0.61113 0.86601 0.91274 0.88305 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0.28809 0.51556 0.26928 0.51398 0.26567 0.51499 0.29265 0.51495 0.29210 0.50949 0.26988 0.50456 0.24147 0.51504 0.28815 0.51498 0.28767 0.51565 0.26556 0.51513 0.27165 0.51511 0.27144 0.51164 0.21470 0.51027 0.22914 0.51047 0.22634 -1.4683 -0.3806 -0.1189 1.5214 -100.4180 -109.4648 -96.6234 -8.9979 -2.9184 5.0272 1.7507 -7.2961 5.5454 -8.9979 -2.9184 5.0272 109.4410 -1.2021 -2.5024 -18.1960 -66.4502 -10.3302 36.2940 -1.5842 -2.3734 15.9930 -10497.4061 -887.3783 -387.4431 -243.1265 -163.9513 16.8496 92.3470 -25.9809 63.9590 -2040.7179 -1794.3914 -192.4964 102.0488 -2.3623 25.3279 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 0 200.14859999999993 AuxInfo=1/0/N:11,9,7,5,3,4,6,8,16,15,13,10,14,12,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:36O1O1CCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s10;s2s13;s12;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.450795 0.000000 5.428294 8.178950 0.000000 4.460282 7.167396 1.545506 0.000000 6.695944 9.578128 1.545583 2.580638 0.000000 3.330784 5.773796 2.573590 1.544239 3.958190 0.000000 7.814799 10.674175 2.581100 3.963601 1.545510 5.154625 0.000000 2.872959 4.950040 3.959896 2.573690 5.154285 1.558941 6.502902 0.000000 9.114871 12.062890 3.965191 5.163434 2.582806 6.503390 1.545850 7.737047 0.000000 2.423436 3.659051 5.121967 3.918026 6.464049 2.548668 7.702855 1.509755 9.031680 0.000000 10.287430 13.198279 5.157108 6.504395 3.961095 7.730552 2.576032 9.063322 1.544220 10.278690 0.000000 1.273480 4.177541 5.715802 4.664744 7.086235 3.292621 8.233525 2.579330 9.591496 1.506904 10.774085 0.000000 3.640303 2.407634 5.998180 4.851135 7.349362 3.500374 8.551427 2.542752 9.893024 1.373849 11.113383 2.480699 0.000000 4.175717 1.275129 7.260075 6.212870 8.678535 4.769241 9.802919 3.916165 11.198867 2.507096 12.356622 2.902420 1.482022 0.000000 2.398932 3.635418 7.027692 6.067890 8.457259 4.616094 9.526923 3.937472 10.934330 2.574857 12.052964 1.488453 2.882290 2.483133 0.000000 3.635402 2.406536 7.674280 6.694356 9.133935 5.192902 10.206834 4.431726 11.636002 2.924879 12.752122 2.489936 2.545865 1.491165 1.365540 0.000000 5.092415 8.359391 1.109809 2.179320 2.179672 2.792853 2.809747 4.246948 4.250434 5.232637 5.271998 5.538359 6.221766 7.360503 6.790759 7.565807 0.000000 5.887353 7.926878 1.110102 2.181275 2.180543 2.809155 2.809482 4.254356 4.254572 5.257818 5.275812 5.973149 5.923167 7.127636 7.167923 7.653499 1.776443 0.000000 4.286688 7.688130 2.180207 1.109691 2.804847 2.177467 4.248374 2.798777 5.275276 4.194343 6.679169 4.735774 5.299066 6.646887 6.207103 6.988027 2.537513 3.096180 0.000000 5.194068 7.198332 2.181084 1.110248 2.816385 2.183471 4.256613 2.796635 5.290860 4.210146 6.692616 5.222924 4.928547 6.370919 6.601761 7.065891 3.095502 2.532277 1.778111 0.000000 7.209205 9.611734 2.181541 2.810302 1.110261 4.254017 2.180330 5.273878 2.813913 6.651895 4.252741 7.471348 7.409263 8.801801 8.855251 9.418309 3.096064 2.537768 3.126254 2.589414 0.000000 6.575082 9.970146 2.180015 2.809072 1.110180 4.242317 2.179756 5.267882 2.808651 6.631282 4.247762 7.127426 7.649223 8.990156 8.551335 9.345654 2.533212 3.095679 2.575766 3.143722 1.776425 0.000000 4.015213 5.395058 2.808615 2.184694 4.257142 1.108524 5.282529 2.190199 6.695801 2.792182 7.821397 3.698994 3.353544 4.546546 4.803622 5.140257 3.117460 2.587595 3.096715 2.545503 4.461623 4.786855 0.000000 2.743744 6.041255 2.813421 2.179005 4.247833 1.106565 5.279689 2.185191 6.683117 2.770073 7.813079 2.976814 3.881828 4.933702 4.253862 5.042433 2.576255 3.153959 2.521317 3.096342 4.788438 4.427675 1.783132 0.000000 8.145391 10.486101 2.813577 4.254760 2.181270 5.280175 1.110330 6.689542 2.179835 7.797819 2.802899 8.419040 8.502627 9.709384 9.636005 10.196095 3.139128 2.584999 4.785969 4.447928 2.534718 3.096122 5.172468 5.473825 0.000000 7.584178 10.809164 2.807385 4.250120 2.180721 5.265203 1.110196 6.680132 2.179504 7.774594 2.801126 8.109298 8.706702 9.874052 9.350866 10.122260 2.578734 3.128555 4.443351 4.789248 3.096122 2.537170 5.449252 5.154819 1.776038 0.000000 3.921157 4.981037 4.243636 2.805203 5.276308 2.187399 6.681569 1.106059 7.821925 2.154306 9.195784 3.488286 2.677000 4.150793 4.714191 4.966403 4.776767 4.432822 3.136788 2.571270 5.160678 5.459514 2.532130 3.094709 6.805509 7.030873 0.000000 2.608852 5.699968 4.218399 2.774776 5.238988 2.169578 6.648643 1.106475 7.780162 2.147227 9.157245 2.726205 3.339045 4.596293 4.170770 4.887417 4.412462 4.761173 2.540488 3.098450 5.419225 5.116215 3.086431 2.509770 7.008701 6.773225 1.792845 0.000000 9.498633 12.091616 4.253788 5.282198 2.810064 6.688392 2.178757 7.817985 1.109269 9.168157 2.182349 9.880248 9.939157 11.296385 11.246070 11.862012 4.785422 4.449387 5.452412 5.174076 2.584674 3.129873 6.829071 7.039726 2.533596 3.093635 7.745328 7.902858 0.000000 9.020931 12.371237 4.248500 5.276977 2.808370 6.675185 2.178317 7.808388 1.109272 9.146938 2.181665 9.616439 10.112703 11.436716 11.001535 11.797272 4.437248 4.784469 5.152900 5.468535 3.135487 2.577137 7.039614 6.793516 3.093608 2.533370 7.942343 7.693321 1.774715 0.000000 11.204758 14.167206 6.097806 7.360001 4.781322 8.662410 3.539773 9.933026 2.204866 11.202997 1.105621 11.719980 12.047638 13.326529 13.032147 13.744072 6.261404 6.266792 7.456931 7.473589 4.942427 4.936098 8.794442 8.781209 3.819438 3.817935 10.015767 9.972703 2.530635 2.530159 0.000000 10.580476 13.087809 5.317110 6.723422 4.284253 7.855080 2.842764 9.236814 2.198320 10.390382 1.106511 10.957331 11.116397 12.323992 12.181056 12.785596 5.495340 5.201514 7.068319 6.851134 4.475294 4.812754 7.788877 7.986597 2.616531 3.162993 9.323325 9.458929 2.548889 3.108183 1.787371 0.000000 10.150320 13.347527 5.312180 6.718342 4.282222 7.842996 2.842044 9.227675 2.197680 10.370718 1.106442 10.717825 11.272011 12.452870 11.953613 12.724573 5.192583 5.492221 6.837367 7.076451 4.815431 4.469692 7.974659 7.768450 3.165046 2.613912 9.487582 9.282386 3.108187 2.546808 1.787329 1.785797 0.000000 4.568987 2.627971 6.015680 4.864982 7.274167 3.707833 8.491386 2.801007 9.775399 2.159034 11.012976 3.497032 1.096621 2.194441 3.976260 3.516982 6.420414 5.837887 5.423168 4.703353 7.176138 7.656957 3.401326 4.344768 8.369259 8.779648 2.497056 3.703015 9.704428 10.058785 11.915982 10.958498 11.274612 0.000000 2.613790 4.561640 7.609655 6.737691 9.019495 5.341059 10.026408 4.777078 11.428659 3.543282 12.500149 2.200313 3.975437 3.499776 1.095831 2.163574 7.234490 7.817895 6.774984 7.379561 9.515038 9.040170 5.610243 4.796530 10.190920 9.742315 5.643201 4.849795 11.824551 11.439136 13.481397 12.674017 12.312376 5.070555 0.000000 4.557892 2.632920 8.696805 7.765942 10.176120 6.251264 11.204917 5.526145 12.655113 4.018160 13.733013 3.505142 3.519229 2.209077 2.165616 1.095799 8.549625 8.632912 8.070555 8.141462 10.474707 10.404454 6.140362 6.056898 11.160453 11.087539 6.032774 5.970229 12.898025 12.833682 14.741112 13.739152 13.677845 4.389631 2.551860 0.000000 1.4489680 0.1257133 0.1208850 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= 189 189 190 190 190 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 7568 LenP2D= 24288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.51D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 189 189 189 189 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -694.575491015699 -694.713395474532 -0.137904458833 -694.864233371215 -0.150837896683 -694.020697213994 0.843536157221 -694.879131282595 -0.858434068601 -694.969263857518 -0.090132574923 -694.969930526027 -0.000666668509 -694.970004684753 -0.000074158726 -694.970010953213 -0.000006268459 -694.969992091200 0.000018862012 -694.969990540295 0.000001550905 -694.969992388948 -0.000001848653 -694.969992357874 0.000000031074 -694.969992399852 -0.000000041979 -694.969992402277 -0.000000002425 -694.969992402322 -0.000000000045 -694.969992402308 0.000000000014 -694.969992402 17 6.921705931315e+02 -3.596668684683e+03 1.220013674260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.77657128e-01 -1.49726001e-01 -4.67884758e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028666389 -0.076982427 0.022649545 0.036556973 0.079097029 -0.013743886 -0.000400429 -0.001760812 0.004970490 0.000993687 0.000474827 -0.004428948 0.000705852 0.001583797 -0.005479022 -0.002317948 -0.000534780 0.000649332 -0.001991724 -0.001626954 0.005178895 -0.000440501 -0.004756011 0.012292929 -0.001054218 0.000096792 -0.000457088 -0.009132710 -0.028094915 0.009648101 -0.006127825 -0.000313480 0.001191026 0.031033077 0.076101985 -0.024718671 0.013594498 0.025849391 -0.007524403 -0.035052232 -0.076555037 0.011946684 -0.011335639 -0.029194618 0.005379375 0.012433653 0.027822420 -0.006709403 -0.000017124 -0.001765998 -0.000358097 0.000010256 0.001869851 0.000604225 0.000298528 -0.001235688 -0.000799097 0.000372729 0.001993055 0.000589838 0.000040633 0.001959389 0.000600180 0.000018507 -0.001799843 -0.000621139 -0.000041740 0.001087744 0.000617688 -0.000273062 -0.001002452 0.000307549 0.000032907 0.002135578 0.000568593 -0.000012630 -0.002067415 -0.000658349 -0.001209783 0.001911383 -0.003019490 0.001555034 0.004575928 -0.004682060 0.000935682 0.001143890 0.000464131 0.000884814 -0.001162450 -0.000257599 -0.006694659 -0.000598018 0.002163467 0.001176596 0.006509537 -0.001793064 0.001054728 -0.004370180 -0.005168818 -0.001747358 0.001698711 0.002032801 0.002102521 -0.001579701 -0.000453687 0.002715295 -0.000510529 -0.000982029 0.079097029 0.017769756 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -694.985729256219 -694.985822689801 -0.000093433582 -694.985822998943 -0.000000309142 -694.985936971030 -0.000113972087 -694.985935043925 0.000001927105 -694.985937250562 -0.000002206637 -694.985937198074 0.000000052488 -694.985937291736 -0.000000093662 -694.985937304364 -0.000000012628 -694.985937304645 -0.000000000281 -694.985937304657 -0.000000000012 -694.985937304653 0.000000000003 -694.985937305 12 6.913650390204e+02 -3.576209781474e+03 1.210298912136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 -18.784393 -18.779569 -10.013752 -10.010123 -9.954304 -9.948626 -9.947938 -9.938307 -9.913425 -9.901503 -9.893840 -9.889673 -9.887321 -9.887225 -9.885488 -9.878582 -0.973136 -0.966255 -0.792924 -0.747171 -0.727583 -0.707033 -0.678293 -0.650859 -0.630749 -0.592226 -0.569573 -0.545990 -0.524817 -0.516533 -0.509895 -0.471253 -0.450494 -0.431018 -0.427016 -0.412051 -0.408567 -0.402236 -0.383742 -0.380356 -0.376595 -0.375573 -0.365743 -0.362069 -0.356191 -0.345162 -0.342463 -0.319913 -0.315141 -0.314207 -0.292613 -0.291953 -0.279514 -0.279336 -0.276175 -0.272559 -0.270846 -0.254420 -0.230236 -0.222760 -0.167456 -0.065738 -0.043574 0.063342 0.079201 0.084033 0.089144 0.089709 0.097461 0.110606 0.113826 0.118911 0.129988 0.133516 0.136122 0.141959 0.148210 0.153299 0.156333 0.157173 0.167725 0.172917 0.175797 0.178745 0.185565 0.189230 0.194433 0.199207 0.206422 0.211533 0.213123 0.221444 0.233352 0.238739 0.241282 0.244429 0.254336 0.262804 0.278209 0.279565 0.285341 0.292590 0.302705 0.306761 0.308641 0.309947 0.314874 0.315619 0.326462 0.334447 0.339951 0.347075 0.351441 0.359814 0.366891 0.373682 0.377842 0.393376 0.404475 0.406574 0.416217 0.420081 0.440655 0.449534 0.456017 0.469328 0.480462 0.484019 0.490873 0.495308 0.497756 0.510581 0.519815 0.528602 0.540540 0.559872 0.574528 0.603644 0.628554 0.680512 0.698988 0.702252 0.729537 0.743424 0.763172 0.780808 0.798599 0.834668 0.844262 0.855495 0.878418 0.891803 0.930549 0.939712 0.946026 0.966229 0.973108 0.984091 0.991005 1.001867 1.018750 1.036990 1.045433 1.061368 1.070811 1.085097 1.096236 1.120614 1.132782 1.143787 1.158745 1.169837 1.179004 1.181942 1.198783 1.256634 1.268053 1.314431 1.349289 1.384533 1.430047 1.529150 1.633898 1.714573 22.294677 22.482855 22.503730 22.511460 22.557456 22.566109 22.599217 22.630234 22.649867 22.664657 22.671673 22.681316 22.689071 22.716919 41.511924 41.544343 29.116854 29.117209 15.955096 15.956193 15.954263 15.952996 15.954748 15.953078 15.956460 15.957978 15.958040 15.958098 15.958920 15.958195 15.958272 15.957726 2.616340 2.629985 1.610891 1.470167 1.384489 1.413158 1.461299 1.730648 1.550119 1.451609 1.418187 1.511622 1.472884 1.267521 1.218254 1.305890 1.596541 1.034659 1.293116 1.067096 1.059964 1.257900 1.285784 1.894671 1.318878 1.202819 1.574554 1.734683 1.328843 1.184450 1.231104 1.411082 1.182593 1.113926 1.137870 1.141383 1.152391 1.136364 1.552143 1.015105 1.441837 1.467503 2.388412 2.339660 1.993917 1.440119 2.038809 1.927557 1.003610 1.189772 0.991010 1.075952 1.061852 1.099614 1.397265 1.149192 1.554952 1.330473 1.337034 0.964468 1.050463 1.314408 1.173335 1.163835 1.179211 1.378999 1.143873 0.869411 1.189819 1.311886 1.082645 1.380388 1.327803 1.293362 1.233239 1.483574 1.553198 1.588719 1.402482 1.412870 1.489251 1.500336 1.236334 1.560788 1.395192 1.803104 1.331756 1.121000 1.860940 1.710509 1.613921 1.349120 1.651253 1.738314 1.565566 1.960076 1.965901 1.878540 1.799988 1.579492 1.670085 1.753620 2.228077 1.861276 2.354303 1.569480 2.175953 2.077172 2.060880 2.960220 1.827911 2.021333 2.214461 2.261828 2.006915 2.329723 2.321007 2.088386 1.774047 1.758529 2.276893 2.227211 2.181592 2.457530 2.217829 2.157011 2.129346 2.563681 2.560005 2.321639 2.239580 2.755216 2.908608 2.681320 3.021022 2.885111 3.002953 2.904826 2.964274 2.940946 2.909864 2.642577 3.057323 3.047529 3.050763 2.895355 2.599265 2.979157 2.849820 2.573736 2.626744 2.579728 2.547434 2.685488 2.533269 2.556475 2.591350 2.667844 2.577876 2.679003 2.700258 2.837170 2.743842 2.815690 2.772692 2.824398 5.141523 5.224554 57.414703 57.416081 57.412556 57.396720 57.411307 57.398685 57.410998 57.404369 57.397763 57.390324 57.379657 57.378100 57.372929 57.386129 105.844797 105.840292 6.913650390204D+02 PT2552.200S 2018-02-27T04:51:45.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.132183 -0.160427 -0.394913 -0.376472 -0.381455 -0.398226 -0.359782 -0.555699 -0.359813 0.444633 -0.709289 -0.040105 -0.506100 0.132466 -0.249329 -0.283861 0.201317 0.198757 0.207211 0.198370 0.195480 0.196956 0.215163 0.220353 0.192357 0.192950 0.220633 0.253965 0.196811 0.197347 0.218786 0.213220 0.213457 0.273660 0.260583 0.263181 0.00000 -9.94863 -9.94794 -9.93831 -9.91342 -9.90150 -9.89384 -9.88967 -9.88732 -9.88723 -9.88549 -9.87858 -0.97314 -0.96626 -0.79292 -0.74717 -0.72758 -0.70703 -0.67829 -0.65086 -0.63075 -0.59223 -0.56957 -0.54599 -0.52482 -0.51653 -0.50990 -0.47125 -0.45049 -0.43102 -0.42702 -0.41205 -0.40857 -0.40224 -0.38374 -0.38036 -0.37660 -0.37557 -0.36574 -0.36207 -0.35619 -0.34516 -0.34246 -0.31991 -0.31514 -0.31421 -0.29261 -0.29195 -0.27951 -0.27934 -0.27617 -0.27256 -0.27085 -0.25442 -0.23024 -0.22276 -0.16746 -0.06574 -0.04357 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22.51146 22.55746 22.56611 22.59922 22.63023 22.64987 22.66466 22.67167 22.68132 22.68907 22.71692 41.51192 41.54434 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 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 -18.78439 -18.77957 -10.01375 -10.01012 -9.95430 -9.94863 -9.94794 -9.93831 -9.91342 -9.90150 -9.89384 -9.88967 -9.88732 -9.88723 -9.88549 -9.87858 -0.97314 -0.96626 -0.79292 -0.74717 -0.72758 -0.70703 -0.67829 -0.65086 -0.63075 -0.59223 -0.56957 -0.54599 -0.52482 -0.51653 -0.50990 -0.47125 -0.45049 -0.43102 -0.42702 -0.41205 -0.40857 -0.40224 -0.38374 -0.38036 -0.37660 -0.37557 -0.36574 -0.36207 -0.35619 -0.34516 -0.34246 -0.31991 -0.31514 -0.31421 -0.29261 -0.29195 -0.27951 -0.27934 -0.27617 -0.27256 -0.27085 -0.25442 -0.23024 -0.22276 -0.16746 -0.06574 -0.04357 0.06334 0.07920 0.08403 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6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 34 H 1S 2S 35 H 1S 2S 36 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13258 0.85908 0.98136 0.87028 1.18442 1.10832 1.05381 0.35855 0.26235 0.37080 1.13259 0.85907 0.98298 0.86956 1.17697 1.11123 1.05275 0.35506 0.28561 0.37765 1.17431 0.81421 0.72349 0.62137 0.85811 0.91557 0.87805 0.05114 0.20776 0.14141 1.17431 0.81422 0.72390 0.62184 0.85508 0.91739 0.88058 0.04312 0.19813 0.13936 1.17431 0.81422 0.72402 0.61813 0.85830 0.91415 0.87882 0.04928 0.20012 0.14165 1.17432 0.81419 0.72553 0.62862 0.84349 0.92834 0.87578 0.04786 0.22065 0.13807 1.17432 0.81424 0.72490 0.61205 0.85872 0.91336 0.87733 0.04009 0.19786 0.13994 1.17424 0.81417 0.72158 0.69265 0.84783 0.94739 0.88734 0.05259 0.24821 0.14986 1.17431 0.81428 0.72449 0.60727 0.85336 0.91572 0.87968 0.05531 0.19646 0.13594 1.17450 0.81378 0.76414 0.41632 0.89257 0.88683 0.76650 -0.06830 -0.19150 0.09784 1.17426 0.81436 0.72496 0.68433 0.89063 0.91548 0.89256 0.18096 0.23185 0.18645 1.17459 0.81374 0.79028 0.40329 0.86261 0.85741 0.75948 0.07506 0.10516 0.14951 1.17442 0.81392 0.75433 0.59266 0.87118 0.93174 0.80100 0.15729 0.18804 0.22719 1.17459 0.81392 0.79399 0.34887 0.86520 0.85571 0.76341 0.06207 0.03124 0.11903 1.17446 0.81396 0.76164 0.55149 0.86769 0.93823 0.78532 0.06567 0.10403 0.19804 1.17448 0.81396 0.76321 0.56896 0.91407 0.89049 0.77953 0.15809 0.02501 0.19233 0.51347 0.28914 0.51373 0.29224 0.51328 0.28627 0.51383 0.29308 0.51367 0.29644 0.51355 0.29465 0.51389 0.27737 0.51302 0.25092 0.51353 0.29833 0.51348 0.29744 0.51262 0.27064 0.50729 0.25492 0.51419 0.29098 0.51414 0.29038 0.51137 0.27298 0.51093 0.27935 0.51093 0.27891 0.50939 0.21611 0.50806 0.22837 0.50812 0.22511 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.181547 -0.203476 -0.385422 -0.367928 -0.373014 -0.396840 -0.352808 -0.535864 -0.356824 0.447312 -0.695855 0.008855 -0.511771 0.171973 -0.260526 -0.280132 0.197389 0.194034 0.200453 0.193090 0.189886 0.191798 0.208739 0.236059 0.188144 0.189080 0.216737 0.237793 0.194823 0.195480 0.215655 0.209716 0.210166 0.274493 0.263566 0.266767 0.00000 -5.48547017e-01 -1.39153808e-01 4.72617173e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3943 -0.3537 0.1201 1.4434 -103.8082 -107.9606 -95.6389 -11.9637 -4.1393 1.9965 -1.3390 -5.4914 6.8303 -11.9637 -4.1393 1.9965 61.0576 -0.8015 -0.5399 -13.0418 -87.1418 -22.0049 41.5942 -2.3856 1.5944 7.7222 -11151.0596 -781.9917 -410.7877 -474.5273 -251.5572 -75.6093 -28.7085 -50.4241 -26.1764 -2090.1875 -1846.7497 -167.8486 36.3413 -14.6324 -5.9052 0 -694.9859373 3.82E-9 9.768E-6 -0.9954959,-4.0826911,5.078187,-8.894727,-3.0774923,1.484329 C01 [X(C14H20O2)] -0.548547 -0.1391538 0.0472617 @ -0.000009561 -0.000021976 0.000005763 0.000004046 0.000005704 -0.000000233 0.000005047 -0.000001085 0.000004003 -0.000004926 0.000008253 -0.000005266 -0.000001894 0.000004220 -0.000004913 0.000016287 -0.000002953 0.000024203 0.000003147 -0.000001891 0.000001721 -0.000045103 0.000017011 -0.000050190 -0.000002147 0.000001670 -0.000004670 0.000009944 0.000013043 0.000001435 0.000002087 -0.000002415 0.000000263 0.000021764 0.000016665 0.000016575 -0.000005951 -0.000007731 0.000003511 -0.000001196 -0.000012947 -0.000015463 -0.000008654 -0.000008402 0.000004762 0.000006602 0.000007654 0.000008437 0.000000942 -0.000003917 0.000000553 -0.000000721 -0.000004062 -0.000005329 -0.000000555 0.000002670 0.000007002 0.000000701 0.000005469 -0.000004226 -0.000000628 0.000004113 -0.000004934 0.000000127 0.000003266 0.000003720 -0.000001963 -0.000002152 -0.000002629 -0.000001676 -0.000000838 0.000004151 -0.000000207 -0.000005445 -0.000006445 0.000000452 -0.000005151 -0.000000089 0.000007655 0.000003698 0.000011438 0.000004735 0.000002336 0.000018661 -0.000000198 0.000003107 -0.000006037 -0.000000271 0.000002496 0.000001401 0.000000164 -0.000001556 -0.000003911 -0.000000787 -0.000006520 -0.000008071 0.000000377 -0.000006749 -0.000000950 0.000002292 0.000006599 -0.000009501 -0.000000128 -0.000004289 0.000010623 0.000000197 -0.000007892 0.000004634 200.14859999999993 AuxInfo=1/0/N:11,9,7,5,3,4,6,8,16,15,13,10,14,12,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:36O1O1CCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s10;s2s13;s12;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000264274 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:11,9,7,5,3,4,6,8,16,15,13,10,14,12,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:36O1O1CCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s10;s2s13;s12;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3680.inp" -scrdir="/scratch/" chk=000264274-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 000264274 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000265 0.000080 0.067612 0.028224 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.509529e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 979.5599129035 200 464 200 60 60 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 36 36 36 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 0 200.14859999999993 AuxInfo=1/0/N:11,9,7,5,3,4,6,8,16,15,13,10,14,12,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:36O1O1CCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s10;s2s13;s12;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.450794 0.000000 5.428294 8.178949 0.000000 4.460282 7.167397 1.545505 0.000000 6.695945 9.578128 1.545583 2.580638 0.000000 3.330785 5.773796 2.573589 1.544239 3.958190 0.000000 7.814799 10.674174 2.581100 3.963600 1.545509 5.154624 0.000000 2.872958 4.950041 3.959896 2.573690 5.154284 1.558941 6.502901 0.000000 9.114871 12.062891 3.965192 5.163433 2.582806 6.503390 1.545850 7.737047 0.000000 2.423436 3.659051 5.121967 3.918026 6.464049 2.548668 7.702854 1.509756 9.031680 0.000000 10.287431 13.198279 5.157108 6.504395 3.961095 7.730552 2.576033 9.063322 1.544220 10.278690 0.000000 1.273480 4.177541 5.715801 4.664744 7.086235 3.292621 8.233524 2.579330 9.591496 1.506904 10.774085 0.000000 3.640302 2.407634 5.998180 4.851136 7.349362 3.500374 8.551426 2.542752 9.893024 1.373849 11.113384 2.480699 0.000000 4.175717 1.275128 7.260075 6.212870 8.678535 4.769242 9.802919 3.916166 11.198868 2.507096 12.356622 2.902420 1.482023 0.000000 2.398932 3.635418 7.027691 6.067890 8.457259 4.616094 9.526922 3.937472 10.934330 2.574856 12.052964 1.488453 2.882289 2.483132 0.000000 3.635402 2.406535 7.674280 6.694357 9.133936 5.192903 10.206834 4.431727 11.636003 2.924879 12.752123 2.489936 2.545865 1.491164 1.365540 0.000000 5.092415 8.359391 1.109809 2.179320 2.179672 2.792854 2.809747 4.246948 4.250434 5.232638 5.271998 5.538359 6.221767 7.360504 6.790759 7.565808 0.000000 5.887353 7.926878 1.110103 2.181275 2.180543 2.809155 2.809482 4.254357 4.254572 5.257818 5.275812 5.973149 5.923168 7.127636 7.167922 7.653500 1.776443 0.000000 4.286688 7.688130 2.180207 1.109691 2.804847 2.177467 4.248374 2.798776 5.275277 4.194343 6.679169 4.735774 5.299066 6.646887 6.207102 6.988027 2.537514 3.096181 0.000000 5.194068 7.198332 2.181084 1.110248 2.816385 2.183470 4.256612 2.796634 5.290860 4.210146 6.692616 5.222924 4.928547 6.370920 6.601760 7.065891 3.095502 2.532277 1.778111 0.000000 7.209206 9.611735 2.181542 2.810302 1.110261 4.254016 2.180329 5.273878 2.813913 6.651895 4.252740 7.471348 7.409263 8.801802 8.855251 9.418310 3.096064 2.537768 3.126255 2.589414 0.000000 6.575082 9.970145 2.180016 2.809071 1.110180 4.242317 2.179755 5.267882 2.808651 6.631282 4.247762 7.127425 7.649223 8.990156 8.551335 9.345654 2.533212 3.095679 2.575767 3.143721 1.776425 0.000000 4.015213 5.395058 2.808614 2.184694 4.257142 1.108524 5.282528 2.190199 6.695801 2.792182 7.821397 3.698994 3.353544 4.546547 4.803621 5.140258 3.117460 2.587595 3.096716 2.545503 4.461623 4.786855 0.000000 2.743744 6.041256 2.813421 2.179005 4.247833 1.106566 5.279688 2.185190 6.683117 2.770074 7.813079 2.976814 3.881828 4.933703 4.253861 5.042434 2.576256 3.153959 2.521317 3.096342 4.788438 4.427674 1.783132 0.000000 8.145391 10.486101 2.813577 4.254760 2.181270 5.280175 1.110330 6.689542 2.179836 7.797819 2.802900 8.419040 8.502627 9.709384 9.636005 10.196095 3.139128 2.584999 4.785970 4.447928 2.534717 3.096122 5.172468 5.473826 0.000000 7.584178 10.809164 2.807386 4.250119 2.180721 5.265203 1.110196 6.680132 2.179504 7.774593 2.801126 8.109298 8.706702 9.874053 9.350866 10.122261 2.578734 3.128555 4.443351 4.789247 3.096122 2.537169 5.449252 5.154819 1.776039 0.000000 3.921157 4.981037 4.243636 2.805204 5.276308 2.187399 6.681568 1.106059 7.821926 2.154305 9.195785 3.488285 2.676999 4.150793 4.714190 4.966402 4.776768 4.432823 3.136788 2.571270 5.160679 5.459514 2.532130 3.094709 6.805509 7.030873 0.000000 2.608851 5.699968 4.218399 2.774776 5.238988 2.169578 6.648642 1.106475 7.780162 2.147227 9.157245 2.726205 3.339044 4.596293 4.170769 4.887418 4.412462 4.761173 2.540487 3.098449 5.419225 5.116215 3.086431 2.509769 7.008701 6.773225 1.792845 0.000000 9.498633 12.091616 4.253789 5.282198 2.810064 6.688391 2.178757 7.817985 1.109269 9.168157 2.182349 9.880248 9.939158 11.296386 11.246070 11.862013 4.785422 4.449388 5.452413 5.174076 2.584674 3.129873 6.829072 7.039726 2.533596 3.093635 7.745328 7.902858 0.000000 9.020931 12.371237 4.248501 5.276977 2.808370 6.675185 2.178317 7.808387 1.109272 9.146937 2.181665 9.616439 10.112703 11.436716 11.001534 11.797273 4.437248 4.784469 5.152900 5.468534 3.135486 2.577137 7.039614 6.793515 3.093608 2.533369 7.942343 7.693321 1.774715 0.000000 11.204759 14.167206 6.097806 7.360001 4.781322 8.662409 3.539773 9.933026 2.204866 11.202997 1.105620 11.719980 12.047638 13.326530 13.032146 13.744073 6.261404 6.266793 7.456931 7.473589 4.942427 4.936098 8.794442 8.781209 3.819438 3.817935 10.015768 9.972703 2.530635 2.530159 0.000000 10.580476 13.087809 5.317111 6.723422 4.284253 7.855080 2.842764 9.236814 2.198320 10.390382 1.106511 10.957330 11.116397 12.323992 12.181055 12.785596 5.495339 5.201514 7.068320 6.851133 4.475294 4.812754 7.788877 7.986596 2.616531 3.162993 9.323325 9.458929 2.548889 3.108182 1.787372 0.000000 10.150320 13.347528 5.312181 6.718342 4.282222 7.842996 2.842045 9.227675 2.197681 10.370718 1.106443 10.717825 11.272011 12.452871 11.953613 12.724574 5.192583 5.492221 6.837367 7.076451 4.815431 4.469692 7.974659 7.768450 3.165047 2.613913 9.487582 9.282386 3.108187 2.546808 1.787329 1.785797 0.000000 4.568987 2.627971 6.015679 4.864983 7.274168 3.707833 8.491386 2.801008 9.775400 2.159034 11.012976 3.497032 1.096621 2.194441 3.976260 3.516983 6.420415 5.837888 5.423168 4.703353 7.176138 7.656957 3.401326 4.344768 8.369260 8.779648 2.497056 3.703015 9.704429 10.058785 11.915982 10.958498 11.274613 0.000000 2.613790 4.561640 7.609655 6.737692 9.019496 5.341059 10.026408 4.777078 11.428660 3.543282 12.500150 2.200314 3.975436 3.499776 1.095831 2.163574 7.234491 7.817896 6.774984 7.379560 9.515039 9.040170 5.610244 4.796530 10.190920 9.742315 5.643201 4.849795 11.824551 11.439136 13.481398 12.674017 12.312377 5.070555 0.000000 4.557892 2.632920 8.696804 7.765943 10.176121 6.251265 11.204916 5.526145 12.655113 4.018161 13.733014 3.505142 3.519230 2.209077 2.165616 1.095799 8.549626 8.632912 8.070555 8.141462 10.474708 10.404454 6.140363 6.056899 11.160453 11.087539 6.032774 5.970229 12.898026 12.833682 14.741113 13.739152 13.677846 4.389631 2.551860 0.000000 C14H20O2 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 0 200.14859999999993 AuxInfo=1/0/N:11,9,7,5,3,4,6,8,16,15,13,10,14,12,2,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:36O1O1CCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s10;s2s13;s12;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4489683 0.1257132 0.1208850 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= 9316 NPrTT= 46756 LenC2= 7568 LenP2D= 24288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.51D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 189 189 189 189 189 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -694.605507666057 -694.731253517427 -0.125745851370 -694.838651607285 -0.107398089858 -694.175333460466 0.663318146819 -694.928740240409 -0.753406779942 -694.979530436258 -0.050790195849 -694.985421820730 -0.005891384472 -694.985695966948 -0.000274146218 -694.985727923517 -0.000031956570 -694.985730893485 -0.000002969967 -694.985930941449 -0.000200047964 -694.985930293172 0.000000648277 -694.985931071505 -0.000000778333 -694.985931095183 -0.000000023678 -694.985931231818 -0.000000136635 -694.985931233745 -0.000000001927 -694.985931233960 -0.000000000215 -694.985931233983 -0.000000000023 -694.985931234 18 6.913646639025e+02 -3.576208933971e+03 1.210298425931e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 939524096 MDV= 737367689 LenX= 737367689 LenY= 737327248 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= 20100 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085869. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.40D-15 1.00D-09 XBig12= 4.76D+02 1.21D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.40D-15 1.00D-09 XBig12= 3.06D+02 2.67D+00. 108 vectors produced by pass 2 Test12= 8.40D-15 1.00D-09 XBig12= 1.29D+00 9.01D-02. 107 vectors produced by pass 3 Test12= 8.40D-15 1.00D-09 XBig12= 8.96D-04 3.29D-03. 54 vectors produced by pass 4 Test12= 8.40D-15 1.00D-09 XBig12= 9.39D-08 3.10D-05. 5 vectors produced by pass 5 Test12= 8.40D-15 1.00D-09 XBig12= 1.91D-11 4.01D-07. 1 vectors produced by pass 6 Test12= 8.40D-15 1.00D-09 XBig12= 2.88D-15 5.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 491 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.030 27.503 157.511 16.645 1.062 111.635 359.072 168.371 433.459 52.453 31.360 186.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1788.400S 2018-02-27T04:59:21.000+01:00 -18.78440 -18.77957 -10.01376 -10.01013 -9.95432 -9.94864 -9.94795 -9.93832 -9.91343 -9.90151 -9.89385 -9.88968 -9.88733 -9.88723 -9.88549 -9.87859 -0.97314 -0.96626 -0.79294 -0.74717 -0.72758 -0.70703 -0.67829 -0.65086 -0.63075 -0.59223 -0.56958 -0.54599 -0.52482 -0.51654 -0.50990 -0.47126 -0.45050 -0.43102 -0.42702 -0.41206 -0.40857 -0.40224 -0.38375 -0.38036 -0.37660 -0.37558 -0.36574 -0.36207 -0.35620 -0.34516 -0.34247 -0.31992 -0.31514 -0.31421 -0.29262 -0.29195 -0.27952 -0.27934 -0.27618 -0.27256 -0.27085 -0.25442 -0.23024 -0.22276 -0.16746 -0.06574 -0.04358 0.06334 0.07919 0.08402 0.08914 0.08969 0.09745 0.11060 0.11382 0.11891 0.12998 0.13351 0.13612 0.14196 0.14821 0.15330 0.15633 0.15718 0.16772 0.17291 0.17580 0.17874 0.18557 0.18922 0.19442 0.19919 0.20642 0.21152 0.21312 0.22143 0.23335 0.23873 0.24125 0.24436 0.25431 0.26278 0.27820 0.27956 0.28532 0.29258 0.30269 0.30675 0.30862 0.30994 0.31486 0.31561 0.32643 0.33440 0.33986 0.34707 0.35141 0.35980 0.36686 0.37366 0.37782 0.39337 0.40447 0.40656 0.41621 0.42006 0.44066 0.44953 0.45600 0.46929 0.48047 0.48400 0.49087 0.49531 0.49775 0.51057 0.51980 0.52860 0.54054 0.55989 0.57452 0.60365 0.62860 0.68052 0.69899 0.70222 0.72954 0.74344 0.76317 0.78081 0.79860 0.83467 0.84426 0.85550 0.87842 0.89178 0.93054 0.93970 0.94602 0.96623 0.97311 0.98409 0.99101 1.00186 1.01875 1.03700 1.04543 1.06136 1.07082 1.08509 1.09623 1.12061 1.13274 1.14378 1.15874 1.16983 1.17900 1.18194 1.19878 1.25663 1.26803 1.31442 1.34929 1.38454 1.43005 1.52915 1.63389 1.71457 22.29466 22.48285 22.50372 22.51144 22.55745 22.56610 22.59922 22.63023 22.64986 22.66465 22.67167 22.68132 22.68907 22.71690 41.51191 41.54433 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.181537 -0.203472 -0.385403 -0.367947 -0.373019 -0.396775 -0.352754 -0.535825 -0.356889 0.447184 -0.695821 0.008911 -0.511772 0.172034 -0.260563 -0.280127 0.197389 0.194024 0.200447 0.193089 0.189887 0.191789 0.208736 0.236035 0.188128 0.189072 0.216699 0.237780 0.194831 0.195487 0.215654 0.209714 0.210165 0.274503 0.263575 0.266771 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 O O C C C C C C C C C C C C C C -0.181537 -0.203472 0.006010 0.025589 0.008657 0.047996 0.024446 -0.081346 0.033429 0.447184 -0.060288 0.008911 -0.237269 0.172034 0.003012 -0.013355 0.00000 5.48884923e-01 1.24897137e-01 7.54510157e-02 2.16030029e+02 2.75029978e+01 1.57510589e+02 1.66450631e+01 1.06154899e+00 1.11634681e+02 -23.6407 -0.0006 -0.0005 0.0004 3.1769 4.7160 16.3241 22.5777 34.0713 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.9978 21.6736 34.0707 50.6364 81.0143 81.9526 92.8790 105.8384 136.5959 141.7392 165.4469 174.6370 237.1155 250.3942 279.1756 293.4788 323.6795 384.1562 412.9263 438.4588 449.7800 477.3780 495.3845 575.6294 624.0077 692.4365 719.1912 725.8760 736.3810 755.4537 785.0498 791.3165 839.6666 856.3360 882.8781 890.3826 918.6452 936.1578 982.0401 997.6017 1003.7114 1010.0136 1035.7414 1053.8300 1062.4285 1077.4011 1080.2220 1110.2177 1117.9532 1147.6210 1185.8465 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