Gaussian 09 GINC-KIMIK2025 CBGUSER 000297160 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.17949999999985 0 1 AuxInfo=1/0/N:21,16,17,18,19,10,11,14,15,20,7,8,9,5,6,12,13,2,3,4,1/E:(2,3)(4,5)(6,7)(11,12)(14,15)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,16.3,17.3,18.1,19.1/rA:35OO1O1OCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s7;s8s10;s1s2s5;s1s3s6;s9;s14;s15;s15;s16;s17;s4s18s19;s4;s5;s6;s7;s8;s10;s11;s14;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5286.inp" -scrdir="/scratch/" chk=000297160.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 000297160 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 14 14 15 15 16 16 17 17 18 18 19 19 21 21 21 12 13 12 13 20 21 6 7 12 22 8 13 23 9 10 24 9 11 25 14 11 26 27 15 28 16 17 18 29 19 30 20 31 20 32 33 34 35 1.4169 1.4212 1.1932 1.1915 1.3769 1.4483 1.5653 1.568 1.5165 1.1079 1.5683 1.5164 1.1084 1.5352 1.5343 1.0955 1.5367 1.5345 1.0942 1.327 1.3473 1.0719 1.0716 1.4712 1.0953 1.4107 1.4013 1.3879 1.0902 1.3982 1.0923 1.4121 1.0876 1.3994 1.0853 1.0979 1.0939 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 20 6 6 6 7 7 12 5 5 5 8 8 13 5 5 5 9 9 10 6 6 6 9 9 11 7 7 8 7 7 11 8 8 10 1 1 2 1 1 3 9 9 15 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 4 4 18 4 4 4 33 33 34 1 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 13 21 7 12 22 12 22 22 8 13 23 13 23 23 9 10 24 10 24 24 9 11 25 11 25 25 8 14 14 11 26 26 10 27 27 2 5 5 3 6 6 15 28 28 16 17 17 18 29 29 19 30 30 20 31 31 20 32 32 18 19 19 33 34 35 34 35 35 111.8515 117.8338 103.3293 104.9202 113.6189 112.3494 111.5972 110.6845 103.2955 105.0978 113.5227 112.7189 111.4414 110.465 99.9931 105.5213 115.1139 98.6261 118.1225 116.8482 100.1623 105.2829 114.8648 98.5877 118.4595 116.8743 96.2595 132.6138 131.0991 107.8729 122.0648 130.0612 107.808 122.105 130.0868 118.4589 109.1323 132.4086 118.4217 108.916 132.6579 124.2553 120.9387 114.8045 119.1065 121.2246 119.6613 120.5835 119.6787 119.7368 120.7636 120.2287 119.0041 118.7052 121.8514 119.443 118.56 119.6686 121.7709 112.6034 125.6735 121.7231 101.7564 110.3398 110.3504 110.9864 111.0236 111.9443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 13 13 12 12 21 21 20 20 20 7 7 7 12 12 12 22 22 22 6 6 6 12 12 12 22 22 22 6 6 7 7 22 22 5 5 5 13 13 13 23 23 23 5 5 8 8 23 23 5 5 10 10 24 24 5 5 9 9 24 24 6 6 11 11 25 25 6 6 9 9 25 25 7 7 8 8 7 7 26 26 9 9 28 28 14 14 17 17 14 14 16 16 15 15 29 29 15 15 30 30 16 16 31 31 17 17 32 32 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 13 13 20 20 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 2 5 3 6 18 19 33 34 35 8 13 23 8 13 23 8 13 23 9 10 24 9 10 24 9 10 24 1 2 1 2 1 2 9 11 25 9 11 25 9 11 25 1 3 1 3 1 3 8 14 8 14 8 14 11 26 11 26 11 26 7 14 7 14 7 14 10 27 10 27 10 27 15 28 15 28 8 27 8 27 16 17 16 17 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 4 19 4 19 4 18 4 18 -176.7495 3.0886 178.2492 -2.4247 -179.0602 0.9806 179.6309 61.7719 -62.4628 0.4982 118.8435 -120.3336 -117.377 0.9684 121.7913 121.5932 -120.0614 0.7615 -35.4136 66.5328 -163.0885 77.1372 179.0836 -50.5377 -157.8678 -55.9214 74.4573 -2.4175 177.3897 -113.9802 65.827 120.5253 -59.6675 34.5621 -67.3402 162.6352 -78.3361 179.7616 49.737 156.7976 54.8953 -75.1293 0.7794 179.9734 112.5682 -68.2377 -122.0342 57.1599 56.8606 -124.9412 -50.6905 127.5076 -177.4904 0.7078 -70.1536 110.186 32.8075 -146.8529 160.4795 -19.1809 -56.5817 125.1779 50.7493 -127.4911 177.7522 -0.4881 70.1426 -109.9859 -32.9334 146.9381 -161.0178 18.8537 1.4778 -178.0407 179.1007 -0.4178 0.1021 -179.7556 179.7261 -0.1316 -124.4469 56.5601 55.0982 -123.8949 -179.7052 0.659 -0.6961 179.6681 179.3758 0.0812 0.3883 -178.9064 0.5401 -179.6737 -179.8243 -0.0381 0.0604 -179.7046 179.3635 -0.4015 179.9562 -0.0828 0.1648 -179.8743 179.7389 -0.2167 -0.5013 179.5431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10508 LenP2D= 34389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.45D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00456 0.00566 0.00927 0.00970 0.00979 0.01052 0.01531 0.01721 0.01876 0.01947 0.01978 0.01996 0.02055 0.02060 0.02088 0.02102 0.02107 0.02149 0.02184 0.02501 0.02886 0.03336 0.03572 0.03682 0.04476 0.04611 0.04813 0.05088 0.05138 0.05164 0.05407 0.05561 0.07634 0.08608 0.09909 0.10579 0.10605 0.12175 0.12304 0.14524 0.15799 0.15914 0.15984 0.15999 0.16000 0.16000 0.16009 0.16064 0.16326 0.16430 0.20143 0.21228 0.22081 0.22258 0.22839 0.23446 0.24019 0.24123 0.24417 0.24953 0.24974 0.25024 0.25109 0.25864 0.26514 0.26727 0.28390 0.28893 0.29463 0.30787 0.32790 0.32848 0.33921 0.34200 0.34264 0.34331 0.34380 0.34431 0.34748 0.34876 0.35107 0.35453 0.36472 0.37010 0.37282 0.38398 0.39464 0.40989 0.41468 0.41505 0.44827 0.44975 0.45504 0.47844 0.49508 0.50054 0.61422 0.94702 1.08810 RFO step: Lambda=-1.41782754D-06. 1 2 3 0.00125316 0.00000199 0.00000000 0.00000331 0.00000314 0.00000314 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 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 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.72623 2.74224 2.33287 2.32789 2.64828 2.76954 2.94394 3.02011 2.88469 2.08121 3.02393 2.88311 2.08107 2.90668 2.90647 2.07133 2.90385 2.90361 2.07526 2.56533 2.58037 2.06412 2.06401 2.79390 2.08067 2.69645 2.68640 2.65177 2.07268 2.66555 2.06788 2.68011 2.06747 2.67926 2.06733 2.07817 2.09222 2.09258 1.91804 2.05171 1.80365 1.83888 2.01247 1.94857 1.94139 1.91505 1.79970 1.84051 2.01333 1.95798 1.93825 1.91111 1.73606 1.83162 1.98978 1.73906 2.08512 2.03739 1.74157 1.82846 1.98439 1.74333 2.06875 2.05281 1.68020 2.34820 2.25351 1.87961 2.16917 2.23298 1.87272 2.17564 2.23306 2.11356 1.91581 2.25354 2.11024 1.91126 2.26161 2.25289 2.02605 2.00388 2.07002 2.16175 2.05099 2.12374 2.08040 2.07899 2.12109 2.09820 2.06252 2.08984 2.12186 2.07146 2.08900 2.07932 2.11459 2.01482 2.17709 2.09115 1.83427 1.94230 1.94248 1.91489 1.91506 1.91339 -3.11865 0.00038 -3.13931 0.01346 -3.12459 -0.00008 -3.13800 1.07365 -1.06617 0.01113 2.06742 -2.10487 -2.03572 0.02057 2.13147 2.13329 -2.09360 0.01730 -0.62538 1.16748 -2.86523 1.34279 3.13565 -0.89706 -2.79473 -1.00187 1.24861 -0.01347 3.10322 -1.95948 1.15722 2.16310 -1.00339 0.60793 -1.19043 2.82850 -1.36401 3.12081 0.85656 2.77412 0.97576 -1.28850 -0.02126 3.13278 1.92529 -1.20385 -2.19760 0.95644 1.00650 -2.18803 -0.86220 2.22645 -3.10184 -0.01319 -1.23210 1.85605 0.55851 -2.63652 2.82938 -0.36565 -1.00110 2.18913 0.86657 -2.22639 3.11936 0.02640 1.23291 -1.84915 -0.56414 2.63699 -2.82728 0.37385 0.07082 -3.04007 -3.13862 0.03367 0.00278 3.08227 -3.08282 -0.00333 -2.66873 0.50490 0.44249 -2.66707 3.13700 0.00703 -0.03458 3.11863 3.13875 0.05443 0.02887 -3.05546 0.01490 -3.13448 -3.13830 -0.00450 -0.00371 -3.12058 3.08175 -0.03512 3.13692 0.01151 0.00290 -3.12252 -3.14083 -0.01702 -0.02447 3.09934 0.00002 0.00012 0.00038 0.00040 0.00011 0.00009 0.00008 -0.00022 0.00000 0.00002 -0.00011 -0.00008 0.00000 -0.00004 0.00004 -0.00001 0.00003 0.00003 -0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00009 -0.00002 -0.00007 -0.00005 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00010 0.00003 -0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00002 -0.00005 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00005 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00008 0.00007 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00011 0.00001 -0.00011 0.00007 0.00000 -0.00007 -0.00024 0.00008 0.00016 0.00008 -0.00012 0.00004 -0.00005 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00007 -0.00004 -0.00003 0.00000 -0.00002 0.00002 0.00001 0.00005 -0.00007 0.00006 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00004 0.00005 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 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-0.00020 0.00095 0.00071 0.00120 -0.00037 0.00011 -0.00097 -0.00125 0.00017 -0.00011 0.00077 0.00052 0.00028 0.00004 -0.00037 -0.00008 -0.00010 0.00019 -0.00082 -0.00096 -0.00058 -0.00072 0.00062 0.00077 0.00032 0.00047 0.00015 0.00032 0.00053 0.00055 0.00035 0.00020 0.00014 -0.00068 0.00011 0.00004 -0.00066 -0.00027 -0.00001 -0.00023 0.00011 -0.00004 0.00030 0.00016 0.00000 0.00000 0.00000 0.00008 0.00010 0.00002 -0.00007 -0.00020 -0.00011 -0.00010 0.00001 -0.00005 0.00004 -0.00003 0.00007 0.00012 -0.00001 0.00000 0.00008 0.00008 -0.00041 0.00040 0.00049 -0.00027 0.00005 -0.00014 0.00069 -0.00080 -0.00038 0.00014 0.00033 0.00032 0.00031 -0.00068 -0.00015 0.00052 0.00010 -0.00033 -0.00010 -0.00003 0.00008 -0.00111 0.00032 0.00054 0.00001 0.00006 0.00005 -0.00025 0.00024 -0.00014 0.00003 -0.00003 0.00017 0.00003 -0.00008 0.00029 0.00034 -0.00061 0.00023 0.00020 -0.00044 -0.00093 0.00003 0.00089 0.00020 -0.00031 0.00009 -0.00021 0.00011 0.00009 0.00002 0.00002 -0.00003 0.00037 -0.00024 -0.00014 0.00008 -0.00024 0.00015 -0.00003 0.00038 -0.00035 0.00034 -0.00006 0.00002 0.00006 0.00001 -0.00034 0.00017 0.00126 -0.00160 -0.00132 0.00011 0.00041 -0.00072 -0.00097 -0.00050 -0.00040 -0.00015 -0.00071 -0.00034 -0.00009 -0.00065 0.00083 0.00109 0.00052 0.00033 0.00006 0.00050 0.00022 -0.00006 0.00039 -0.00042 -0.00069 -0.00024 -0.00070 0.00052 -0.00106 0.00016 -0.00128 -0.00006 0.00025 -0.00008 0.00050 0.00015 -0.00018 0.00040 0.00058 0.00025 0.00082 0.00083 0.00114 0.00062 0.00093 0.00075 0.00106 -0.00033 0.00056 -0.00077 0.00012 -0.00038 0.00051 0.00311 0.00061 0.00297 0.00047 0.00256 0.00006 -0.00020 -0.00100 -0.00121 -0.00201 -0.00068 -0.00148 0.00322 0.00113 0.00324 0.00114 0.00274 0.00065 -0.00175 -0.00121 -0.00062 -0.00008 -0.00378 -0.00159 -0.00116 0.00103 0.00054 0.00145 -0.00001 0.00090 0.00041 0.00081 -0.00045 -0.00005 -0.00057 -0.00054 0.00033 0.00036 0.00069 0.00046 0.00029 0.00007 -0.00045 -0.00018 -0.00047 -0.00020 -0.00050 -0.00079 -0.00028 -0.00058 0.00036 0.00068 0.00008 0.00039 2.72639 2.74256 2.33340 2.32844 2.64863 2.76974 2.94408 3.01943 2.88480 2.08125 3.02328 2.88284 2.08106 2.90644 2.90658 2.07129 2.90414 2.90377 2.07525 2.56533 2.58037 2.06420 2.06411 2.79392 2.08060 2.69625 2.68628 2.65167 2.07268 2.66550 2.06792 2.68008 2.06754 2.67939 2.06733 2.07817 2.09230 2.09267 1.91763 2.05211 1.80414 1.83861 2.01252 1.94843 1.94208 1.91425 1.79933 1.84066 2.01365 1.95830 1.93856 1.91042 1.73590 1.83215 1.98988 1.73874 2.08502 2.03736 1.74165 1.82735 1.98472 1.74387 2.06876 2.05287 1.68025 2.34795 2.25374 1.87947 2.16920 2.23295 1.87289 2.17568 2.23298 2.11385 1.91615 2.25294 2.11047 1.91147 2.26118 2.25196 2.02608 2.00476 2.07021 2.16144 2.05109 2.12353 2.08051 2.07908 2.12111 2.09821 2.06249 2.09021 2.12163 2.07132 2.08907 2.07909 2.11475 2.01479 2.17747 2.09080 1.83462 1.94224 1.94250 1.91495 1.91506 1.91305 -3.11848 0.00164 -3.14091 0.01214 -3.12448 0.00033 -3.13872 1.07269 -1.06667 0.01073 2.06727 -2.10558 -2.03606 0.02049 2.13082 2.13412 -2.09251 0.01782 -0.62505 1.16754 -2.86472 1.34300 3.13559 -0.89667 -2.79515 -1.00256 1.24836 -0.01417 3.10374 -1.96054 1.15738 2.16183 -1.00345 0.60818 -1.19052 2.82899 -1.36386 3.12063 0.85695 2.77470 0.97600 -1.28767 -0.02042 3.13392 1.92591 -1.20293 -2.19685 0.95750 1.00617 -2.18747 -0.86297 2.22657 -3.10222 -0.01268 -1.22899 1.85666 0.56148 -2.63605 2.83195 -0.36559 -1.00130 2.18813 0.86536 -2.22840 3.11868 0.02492 1.23613 -1.84803 -0.56090 2.63813 -2.82454 0.37449 0.06907 -3.04128 -3.13924 0.03359 -0.00100 3.08068 -3.08398 -0.00230 -2.66819 0.50635 0.44248 -2.66617 3.13741 0.00783 -0.03503 3.11857 3.13818 0.05389 0.02920 -3.05510 0.01559 -3.13402 -3.13800 -0.00443 -0.00415 -3.12075 3.08127 -0.03533 3.13642 0.01072 0.00261 -3.12309 -3.14047 -0.01634 -0.02439 3.09974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000401 0.000057 0.006222 0.001253 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.217114e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 14 14 15 15 16 16 17 17 18 18 19 19 21 21 21 12 13 12 13 20 21 6 7 12 22 8 13 23 9 10 24 9 11 25 14 11 26 27 15 28 16 17 18 29 19 30 20 31 20 32 33 34 35 1.4427 1.4511 1.2345 1.2319 1.4014 1.4656 1.5579 1.5982 1.5265 1.1013 1.6002 1.5257 1.1013 1.5381 1.538 1.0961 1.5367 1.5365 1.0982 1.3575 1.3655 1.0923 1.0922 1.4785 1.101 1.4269 1.4216 1.4033 1.0968 1.4105 1.0943 1.4183 1.0941 1.4178 1.094 1.0997 1.1072 1.1073 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 20 6 6 6 7 7 12 5 5 5 8 8 13 5 5 5 9 9 10 6 6 6 9 9 11 7 7 8 7 7 11 8 8 10 1 1 2 1 1 3 9 9 15 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 4 4 18 4 4 4 33 33 34 1 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 13 21 7 12 22 12 22 22 8 13 23 13 23 23 9 10 24 10 24 24 9 11 25 11 25 25 8 14 14 11 26 26 10 27 27 2 5 5 3 6 6 15 28 28 16 17 17 18 29 29 19 30 30 20 31 31 20 32 32 18 19 19 33 34 35 34 35 35 109.8953 117.5541 103.3415 105.3602 115.3061 111.6448 111.2333 109.7241 103.1155 105.4537 115.3551 112.1839 111.0535 109.4984 99.4687 104.9444 114.0058 99.6409 119.4684 116.7338 99.7848 104.7629 113.6975 99.8857 118.5307 117.6175 96.2682 134.5421 129.1164 107.6938 124.2843 127.9402 107.2989 124.6552 127.9448 121.0982 109.7681 129.1186 120.9079 109.5074 129.581 129.0813 116.0843 114.8137 118.6031 123.8594 117.5133 121.6815 119.1981 119.1171 121.5298 120.2179 118.1738 119.7388 121.5739 118.6859 119.6908 119.1364 121.1572 115.4407 124.738 119.8142 105.0962 111.2855 111.2959 109.7149 109.7246 109.6294 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 13 13 12 12 21 21 20 20 20 7 7 7 12 12 12 22 22 22 6 6 6 12 12 12 22 22 22 6 6 7 7 22 22 5 5 5 13 13 13 23 23 23 5 5 8 8 23 23 5 5 10 10 24 24 5 5 9 9 24 24 6 6 11 11 25 25 6 6 9 9 25 25 7 7 8 8 7 7 26 26 9 9 28 28 14 14 17 17 14 14 16 16 15 15 29 29 15 15 30 30 16 16 31 31 17 17 32 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 13 13 20 20 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 2 5 3 6 18 19 33 34 35 8 13 23 8 13 23 8 13 23 9 10 24 9 10 24 9 10 24 1 2 1 2 1 2 9 11 25 9 11 25 9 11 25 1 3 1 3 1 3 8 14 8 14 8 14 11 26 11 26 11 26 7 14 7 14 7 14 10 27 10 27 10 27 15 28 15 28 8 27 8 27 16 17 16 17 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 4 19 4 19 4 18 4 -178.6858 0.0216 -179.8694 0.7712 -179.026 -0.0047 -179.7943 61.5158 -61.0873 0.6375 118.4544 -120.6002 -116.6381 1.1788 122.1242 122.2287 -119.9544 0.991 -35.8317 66.8917 -164.1653 76.9359 179.6594 -51.3976 -160.1265 -57.403 71.54 -0.7719 177.8014 -112.2697 66.3036 123.9368 -57.4899 34.8319 -68.2069 162.0611 -78.1521 178.8092 49.0771 158.9454 55.9067 -73.8253 -1.218 179.4952 110.3112 -68.9757 -125.9131 54.8 57.6684 -125.3651 -49.4004 127.5661 -177.7223 -0.7558 -70.5941 106.3439 32.0003 -151.0617 162.1117 -20.9503 -57.3586 125.4278 49.651 -127.5626 178.7259 1.5124 70.6404 -105.9487 -32.3226 151.0883 -161.9911 21.4198 4.0579 -174.1833 -179.8297 1.9291 0.1593 176.6011 -176.6326 -0.1907 -152.9068 28.9285 25.3529 -152.8117 179.737 0.4026 -1.9814 178.6842 179.837 3.1184 1.6539 -175.0647 0.854 -179.5924 -179.8111 -0.2576 -0.2123 -178.7959 176.5711 -2.0125 179.7325 0.6595 0.1661 -178.907 -179.9563 -0.975 -1.4021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 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 0 268.17949999999985 AuxInfo=1/0/N:21,16,17,18,19,10,11,14,15,20,7,8,9,5,6,12,13,2,3,4,1/E:(2,3)(4,5)(6,7)(11,12)(14,15)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,16.3,17.3,18.1,19.1/rA:35OO1O1OCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s7;s8s10;s1s2s5;s1s3s6;s9;s14;s15;s15;s16;s17;s4s18s19;s4;s5;s6;s7;s8;s10;s11;s14;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.245589 0.000000 2.247542 4.465248 0.000000 7.889887 6.758324 9.331746 0.000000 2.390790 2.482738 3.627873 7.652270 0.000000 2.390983 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 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 1.13245 0.85914 0.96351 0.87558 1.13173 1.18316 1.10333 0.32812 0.35403 0.25463 1.13246 0.85915 0.97866 0.83181 1.04342 1.15025 1.21352 0.26858 0.29709 0.36771 1.13248 0.85915 0.98169 0.82212 1.08407 1.24194 1.07857 0.32177 0.39555 0.20633 1.13229 0.85938 0.94378 0.89142 1.06467 1.11945 1.26633 0.26213 0.28793 0.43197 1.17431 0.81402 0.72557 0.60776 0.86696 0.85086 0.91811 0.05851 0.05386 0.22075 1.17432 0.81402 0.72539 0.61397 0.92537 0.86356 0.84641 0.22224 0.07586 0.02746 1.17431 0.81398 0.72346 0.68965 0.90214 0.84596 0.88355 0.23986 0.05347 0.08784 1.17432 0.81400 0.72376 0.68275 0.86296 0.84057 0.92600 0.07744 0.07065 0.27108 1.17445 0.81382 0.75082 0.36377 0.89905 0.79529 0.87314 -0.16028 0.20011 -0.23614 1.17444 0.81403 0.75584 0.50164 0.82406 0.83534 0.93273 0.11699 0.11121 0.16304 1.17444 0.81405 0.75580 0.49929 0.85670 0.86835 0.86704 0.19768 0.16670 0.02770 1.17458 0.81380 0.80688 0.25199 0.79771 0.88645 0.78353 0.09601 0.12872 0.10367 1.17458 0.81384 0.80697 0.25091 0.75786 0.83085 0.87827 0.10958 0.14700 0.07322 1.17430 0.81394 0.74054 0.63159 0.91695 0.79687 0.93287 0.12084 0.25118 0.20260 1.17429 0.81395 0.75208 0.40339 0.90640 0.90495 0.81970 -0.11548 -0.18992 0.14227 1.17437 0.81402 0.75212 0.53998 0.91998 0.91564 0.79069 0.03046 0.19930 0.23849 1.17436 0.81387 0.75180 0.56663 0.93322 0.91192 0.77972 0.14099 0.10600 0.20558 1.17432 0.81406 0.74957 0.54188 0.94077 0.89668 0.80349 0.12030 0.11711 0.21519 1.17427 0.81408 0.74526 0.52126 0.91559 0.91760 0.82761 0.04587 0.16732 0.27295 1.17444 0.81399 0.77828 0.30200 0.78087 0.94312 0.82463 -0.02012 -0.07335 0.15101 1.17432 0.81428 0.75159 0.68104 0.94694 0.77270 0.93301 0.21109 0.09015 0.16560 0.50839 0.19139 0.50840 0.19211 0.51448 0.17241 0.51616 0.18435 0.52084 0.21380 0.52111 0.21335 0.51426 0.22932 0.51910 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0.000000 8.035853 7.116512 9.451818 0.000000 2.429232 2.496432 3.665589 8.045881 0.000000 2.431476 3.665686 2.498040 8.796749 1.557867 0.000000 3.515519 3.218812 4.606179 7.019996 1.598174 2.475914 0.000000 3.508414 4.570877 3.253233 8.224748 2.473646 1.600196 2.289828 0.000000 3.359146 3.848367 3.909987 6.713295 2.393503 2.399522 1.538147 1.536650 0.000000 4.683963 4.603340 5.256465 8.093171 2.487467 2.877593 1.538039 2.339484 2.350287 0.000000 4.683854 5.243938 4.617096 8.743501 2.887190 2.484876 2.346631 1.536525 2.352217 1.365473 0.000000 1.442661 1.234500 3.529119 7.557979 1.526513 2.452966 2.585367 3.472712 3.028295 3.870528 4.267674 0.000000 1.451131 3.534042 1.231865 8.762446 2.453829 1.525677 3.493333 2.594601 3.058014 4.269699 3.872239 2.368943 0.000000 3.898435 4.392513 4.411217 5.730036 3.573127 3.553037 2.671705 2.614627 1.357515 3.546184 3.521880 3.779276 3.778362 0.000000 4.601778 4.517311 5.563625 4.254606 4.400942 4.762141 3.369808 4.012041 2.561109 4.429182 4.738183 4.297829 4.875111 1.478468 0.000000 5.872491 5.882692 6.594109 3.680835 5.793987 6.019612 4.692354 5.077180 3.759654 5.562090 5.760061 5.695808 6.069887 2.498367 1.426900 0.000000 4.510435 3.753946 6.014866 3.761315 4.299081 5.070702 3.400425 4.697417 3.178105 4.694455 5.320721 3.920020 5.156800 2.559057 1.421579 2.435372 0.000000 6.838941 6.515798 7.797451 2.383903 6.815803 7.229384 5.699716 6.390202 4.988503 6.635552 7.000390 6.565614 7.234728 3.802303 2.471516 1.403258 2.821697 0.000000 5.705330 4.669789 7.313687 2.497702 5.596212 6.460243 4.692298 6.096988 4.569047 5.929529 6.648565 5.093006 6.485639 3.847474 2.471383 2.819309 1.410546 2.453794 0.000000 6.773138 6.005904 8.119686 1.401409 6.735636 7.422296 5.701353 6.826844 5.319755 6.794445 7.387365 6.316209 7.419346 4.333643 2.856289 2.440288 2.445602 1.418251 1.417805 0.000000 8.389133 7.123988 10.071311 1.465576 8.395263 9.337995 7.488488 8.968096 7.434758 8.637337 9.440567 7.782297 9.294210 6.619990 5.158608 4.890888 4.300108 3.726243 2.890383 2.451947 0.000000 3.191099 2.844568 4.416539 8.786376 1.101328 2.259791 2.245438 3.285652 3.368681 2.710736 3.286979 2.162855 3.247435 4.597644 5.352068 6.750998 5.109395 7.710523 6.317587 7.526679 9.015482 0.000000 3.204441 4.439843 2.831137 9.871119 2.260321 1.101255 3.276524 2.244885 3.368683 3.259283 2.692835 3.261662 2.159180 4.567201 5.822910 7.055570 6.138462 8.288531 7.523305 8.497018 10.395822 2.500280 0.000000 3.992334 3.033074 5.451986 6.326685 2.276166 3.463799 1.096101 3.346264 2.286073 2.254715 3.325348 2.835536 4.301968 3.029628 3.227863 4.537822 2.866392 5.318772 3.984261 5.091544 6.656015 2.715427 4.273981 0.000000 3.964705 5.399310 3.059246 8.648619 3.457248 2.275779 3.344711 1.098179 2.275809 3.327142 2.265244 4.265404 2.828050 2.919086 4.397022 5.254941 5.300422 6.634790 6.677085 7.252722 9.510955 4.283501 2.726075 4.362213 0.000000 5.591892 5.185866 6.282770 8.473741 3.250341 3.838451 2.334805 3.411323 3.364816 1.092285 2.211708 4.618323 5.265229 4.465699 5.160999 6.235636 5.283816 7.190334 6.384410 7.255511 8.929482 3.156667 4.068087 2.669473 4.360848 0.000000 5.590611 6.276548 5.190218 9.672177 3.849280 3.247569 3.417812 2.337197 3.367996 2.211702 1.092229 5.265844 4.614308 4.428426 5.680537 6.584116 6.353793 7.848242 7.662604 8.327333 10.419376 4.099611 3.138087 4.356349 2.690269 2.708668 0.000000 4.335815 5.253950 4.305913 6.225448 4.320995 3.923525 3.586980 2.818686 2.090345 4.238062 3.877252 4.529418 3.971091 1.101042 2.182769 2.681217 3.458061 4.070392 4.627081 4.872714 7.256875 5.372956 4.853568 4.085395 2.687030 5.203279 4.612709 0.000000 6.290876 6.627942 6.627936 4.544301 6.231268 6.202979 5.138020 5.071759 3.983904 5.805609 5.770487 6.271021 6.258133 2.691409 2.183116 1.096813 3.431824 2.161015 3.916079 3.430273 5.850953 7.223695 7.178317 5.177119 5.038133 6.525552 6.465301 2.445405 0.000000 3.773754 2.698288 5.552235 4.645415 3.479098 4.459652 2.833055 4.400880 2.978968 4.276992 5.006985 2.978153 4.568713 2.810866 2.187271 3.435810 1.094274 3.914318 2.155138 3.425426 4.935733 4.208499 5.495110 2.233437 5.145613 4.857768 6.086522 3.817172 4.349243 0.000000 7.833648 7.597844 8.648277 2.563717 7.855062 8.186431 6.708791 7.252913 5.920000 7.552187 7.845883 7.628698 8.169868 4.682700 3.469181 2.184903 3.915539 1.094059 3.436418 2.167489 4.025991 8.762733 9.231687 6.358924 7.397239 8.087371 8.625992 4.773838 2.509949 5.007749 0.000000 5.976410 4.568045 7.824221 2.790823 5.874939 6.919553 5.119132 6.759813 5.258137 6.406068 7.257350 5.236728 6.928567 4.722084 3.451718 3.912760 2.165435 3.452984 1.093986 2.193622 2.589284 6.464630 7.951654 4.275340 7.431959 6.767080 8.299260 5.574323 5.009453 2.460105 4.348273 0.000000 9.456917 8.204433 11.106999 2.048611 9.492058 10.420040 8.560444 10.009478 8.476875 9.672897 10.469407 8.876088 10.360242 7.612231 6.137927 5.712779 5.366203 4.432217 3.962424 3.327260 1.099718 10.109789 11.481276 7.725376 10.520789 9.937581 11.428417 8.189972 6.592825 6.032229 4.491211 3.683167 0.000000 7.905374 6.631040 9.674788 2.133491 8.165978 9.115385 7.450530 8.910379 7.402164 8.727897 9.509214 7.372290 8.925068 6.622440 5.211871 5.116926 4.227059 4.091248 2.879493 2.777488 1.107156 8.789069 10.177478 6.643568 9.453915 9.092609 10.533721 7.266507 6.114851 4.718765 4.515051 2.378526 1.804616 0.000000 8.358824 6.877877 10.138253 2.133767 8.082059 9.147750 7.121090 8.803952 7.273093 8.194076 9.117285 7.578946 9.258788 6.618074 5.206390 5.124347 4.221732 4.099162 2.873837 2.774709 1.107348 8.597200 10.165120 6.196222 9.447809 8.366347 10.085657 7.374835 6.127085 4.734711 4.530862 2.388849 1.804881 1.809898 0.000000 0.6007623 0.1687533 0.1586719 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= 233 233 233 233 233 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10415 LenP2D= 33936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.63D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 233 233 234 234 234 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -955.443053975641 -955.313364927269 0.129689048371 -955.688089978713 -0.374725051443 -955.688187586178 -0.000097607465 -955.744912191865 -0.056724605688 -955.813213864683 -0.068301672818 -955.814173557751 -0.000959693068 -955.814369957651 -0.000196399900 -955.814406964151 -0.000037006500 -955.814412485496 -0.000005521345 -955.814314246862 0.000098238635 -955.814314643990 -0.000000397128 -955.814314732307 -0.000000088317 -955.814315030716 -0.000000298408 -955.814315047316 -0.000000016601 -955.814315049171 -0.000000001855 -955.814315049358 -0.000000000186 -955.814315049380 -0.000000000022 -955.814315049390 -0.000000000010 -955.814315049 19 9.524170995360e+02 -5.451661592039e+03 1.932838125462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.55961484e-02 -1.29694124e+00 1.29708929e+00 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004662277 0.011490404 -0.007706778 -0.049279634 0.037881189 0.037385345 0.036173997 -0.002012444 -0.062729394 -0.011042200 -0.002714232 0.000406117 0.007906855 -0.000788785 0.005996906 0.008169586 -0.000321009 0.007270912 -0.005632490 -0.005299384 -0.000568302 -0.004868303 -0.004759832 -0.000231094 0.023809582 0.003893592 0.010114145 -0.010715630 0.008298642 0.003568266 0.003770489 0.001281991 -0.013488710 0.039996263 -0.029832491 -0.020916042 -0.020773230 -0.002672566 0.048653799 -0.015375900 -0.001481470 -0.015897284 0.005688415 -0.001931222 -0.002456011 0.001105196 -0.005106386 -0.004929518 0.005882184 0.005661049 0.003175683 0.000984449 0.000027440 -0.000242899 -0.002296276 0.005071873 0.002691018 -0.004945537 -0.011166877 -0.002991970 -0.010260576 -0.008416103 -0.001804504 -0.002978678 0.001213406 -0.002845604 -0.003047360 0.001319066 -0.003292404 -0.000354578 0.000884883 0.000704606 0.000917122 -0.000121454 -0.002444366 0.001178294 -0.007425645 0.012894004 0.009386336 -0.011542477 0.003185042 0.004850889 -0.003671463 -0.001540365 0.001473684 -0.003392142 -0.001563332 0.000026973 0.000748963 -0.000881561 -0.003900068 -0.001483671 0.000125503 -0.001682039 0.005113771 0.002058287 -0.002420429 0.007270382 0.003202229 0.000717457 0.008736220 -0.002245797 0.002197436 0.005246780 0.007344072 0.062729394 0.013757860 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -955.832006883413 -955.832259862181 -0.000252978769 -955.832251763416 0.000008098766 -955.832262118869 -0.000010355453 -955.832189540479 0.000072578390 -955.832189327419 0.000000213060 -955.832189897074 -0.000000569655 -955.832189989701 -0.000000092627 -955.832190051516 -0.000000061815 -955.832190056442 -0.000000004927 -955.832190056609 -0.000000000167 -955.832190056682 -0.000000000073 -955.832190056629 0.000000000054 -955.832190057 13 9.512987524344e+02 -5.395239584252e+03 1.905274313780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.834137 -18.796752 -18.792515 -18.792203 -10.055601 -10.054595 -9.968651 -9.956509 -9.955901 -9.953720 -9.945928 -9.945575 -9.928730 -9.928125 -9.927631 -9.918244 -9.917894 -9.911114 -9.910824 -9.910431 -9.906552 -1.044214 -1.000462 -0.972240 -0.959316 -0.847240 -0.783087 -0.738603 -0.719438 -0.699053 -0.684594 -0.676545 -0.639805 -0.623882 -0.604138 -0.569392 -0.559601 -0.540698 -0.522182 -0.509438 -0.501205 -0.486441 -0.470921 -0.459562 -0.440682 -0.429908 -0.427217 -0.415889 -0.415827 -0.404341 -0.401365 -0.393049 -0.384513 -0.384118 -0.381597 -0.377189 -0.366110 -0.354174 -0.350975 -0.344061 -0.339418 -0.334729 -0.320440 -0.316895 -0.299830 -0.293369 -0.291445 -0.282048 -0.266853 -0.248937 -0.242586 -0.235081 -0.231348 -0.187336 -0.092270 -0.068216 -0.062359 -0.051903 -0.041409 0.006089 0.040534 0.052428 0.071019 0.083984 0.084904 0.086575 0.090333 0.099754 0.102775 0.110901 0.112702 0.115052 0.119973 0.122109 0.130034 0.141722 0.157288 0.159405 0.162986 0.165804 0.167088 0.179540 0.185868 0.191145 0.198023 0.203449 0.209139 0.213538 0.218059 0.226206 0.229077 0.237820 0.242850 0.255588 0.266696 0.271310 0.275473 0.288077 0.289339 0.293023 0.298609 0.301175 0.306856 0.319166 0.326796 0.332914 0.338848 0.341629 0.348923 0.350523 0.364061 0.368686 0.371280 0.381434 0.383646 0.388300 0.394460 0.396636 0.406312 0.415458 0.420752 0.426631 0.432427 0.435842 0.446854 0.448383 0.451603 0.457012 0.480197 0.484345 0.486597 0.497161 0.513628 0.525393 0.535308 0.545832 0.552418 0.560596 0.571122 0.575203 0.597440 0.607526 0.618331 0.631065 0.636105 0.649981 0.670838 0.683240 0.685268 0.736196 0.737199 0.741734 0.752894 0.772055 0.782217 0.789715 0.801192 0.819973 0.840858 0.849374 0.869810 0.876103 0.887187 0.910037 0.916147 0.940022 0.943124 0.966617 0.973727 0.993120 1.006874 1.032295 1.045681 1.049270 1.053105 1.067380 1.077457 1.097257 1.119622 1.125345 1.140836 1.148174 1.173268 1.199212 1.217353 1.242271 1.290661 1.337925 1.349693 1.382749 1.394328 1.489420 1.547827 1.638709 1.687394 1.710299 1.782118 22.290954 22.351073 22.440034 22.461809 22.493387 22.509286 22.552411 22.560699 22.571779 22.607786 22.618095 22.646196 22.650059 22.696846 22.719366 22.778510 22.788944 41.474796 41.513947 41.527494 41.553802 29.114550 29.116469 29.116363 29.116417 15.956077 15.956191 15.956953 15.956264 15.956064 15.958307 15.957063 15.957332 15.953977 15.954481 15.956980 15.954963 15.953844 15.954064 15.954795 15.954164 15.954257 2.466289 2.699317 2.541792 2.835856 1.353659 1.527177 1.604082 1.614443 1.550510 1.601123 1.668657 1.634068 1.974121 1.639177 1.731166 1.444937 1.604287 1.487907 1.138556 1.290925 1.264469 1.329632 1.456573 1.410594 1.596634 2.069690 1.495916 1.164739 1.564601 1.293319 2.003992 1.737417 1.646787 1.396281 1.405226 1.323248 1.438280 1.390931 1.517895 1.391991 1.812258 1.589309 1.529778 1.454291 1.904262 1.949849 2.027307 2.220650 1.460201 2.509155 1.402476 1.163299 1.610707 2.196818 2.261703 1.551565 1.466669 1.400018 1.626939 1.899063 2.575849 1.537041 1.253848 1.411332 1.406874 1.304398 1.372685 1.387853 1.635145 1.817653 1.321899 1.409764 1.510753 1.367655 1.362267 1.423873 1.595900 1.853255 1.211126 1.546197 1.640578 1.472046 1.559802 1.999238 1.239761 1.508074 1.374583 1.750816 1.221141 1.142372 1.372400 1.342690 1.445525 1.516830 1.630335 1.895834 1.467882 1.708727 1.850691 2.156101 1.997827 1.765472 1.355809 1.826242 1.593175 1.737499 1.566736 1.972709 1.650491 2.046926 1.500455 1.579179 1.950522 1.990555 1.986959 2.097189 1.972218 1.665452 1.788211 1.836547 2.185246 1.527831 1.840361 2.056718 1.947384 1.796438 2.055705 2.186201 2.341807 2.026861 2.219886 2.501558 2.031370 2.603938 2.044335 2.109433 2.025691 2.056318 2.509507 2.108457 2.266541 2.421035 2.983541 2.339799 2.625704 2.411068 2.376798 2.532824 2.439747 2.452898 2.500303 2.396555 2.405305 2.750250 2.419173 2.509555 2.613271 2.534003 2.730327 2.759113 2.608044 2.595914 2.750988 2.764175 2.825242 2.818936 3.029795 2.922183 2.925021 2.900953 3.044304 2.579945 2.916965 2.960598 2.969965 2.804990 3.055392 3.087981 3.112526 2.825127 3.159835 2.641960 2.892264 2.724044 2.788805 2.749922 2.945457 2.880224 2.913917 2.944790 2.986604 3.028768 5.060960 5.295979 5.254963 5.373585 57.409231 57.405879 57.408242 57.397576 57.405901 57.390780 57.408105 57.406962 57.407442 57.383693 57.407351 57.391510 57.394355 57.386711 57.398120 57.404467 57.383325 105.849253 105.841176 105.841622 105.841624 9.512987524344D+02 PT3224.300S 2018-04-21T18:30:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.185680 -0.142650 -0.123681 -0.259364 -0.290700 -0.288586 -0.414217 -0.443525 0.525960 -0.229316 -0.227755 0.156655 0.156932 -0.581674 0.388370 -0.375037 -0.384090 -0.373382 -0.401810 0.325125 -0.540712 0.300226 0.299489 0.313112 0.299491 0.265363 0.265544 0.256426 0.244487 0.260506 0.256978 0.253981 0.244017 0.225715 0.223803 0.00000 -10.05460 -9.96865 -9.95651 -9.95590 -9.95372 -9.94593 -9.94557 -9.92873 -9.92812 -9.92763 -9.91824 -9.91789 -9.91111 -9.91082 -9.91043 -9.90655 -1.04421 -1.00046 -0.97224 -0.95932 -0.84724 -0.78309 -0.73860 -0.71944 -0.69905 -0.68459 -0.67654 -0.63981 -0.62388 -0.60414 -0.56939 -0.55960 -0.54070 -0.52218 -0.50944 -0.50121 -0.48644 -0.47092 -0.45956 -0.44068 -0.42991 -0.42722 -0.41589 -0.41583 -0.40434 -0.40137 -0.39305 -0.38451 -0.38412 -0.38160 -0.37719 -0.36611 -0.35417 -0.35097 -0.34406 -0.33942 -0.33473 -0.32044 -0.31689 -0.29983 -0.29337 -0.29144 -0.28205 -0.26685 -0.24894 -0.24259 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1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 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 1.13253 0.85908 0.96730 0.89082 1.13648 1.16353 1.08397 0.35561 0.35132 0.24996 1.13255 0.85909 0.98209 0.85307 1.02152 1.12447 1.22431 0.29061 0.30388 0.38314 1.13256 0.85908 0.98478 0.84545 1.06829 1.22328 1.07699 0.33848 0.40786 0.21810 1.13233 0.85936 0.94579 0.90108 1.05204 1.16042 1.21619 0.26843 0.33665 0.39028 1.17434 0.81403 0.72687 0.60599 0.86651 0.84463 0.91400 0.07883 0.05390 0.20726 1.17434 0.81402 0.72682 0.61316 0.92987 0.85545 0.83924 0.22683 0.07990 0.02039 1.17435 0.81397 0.72415 0.68901 0.88677 0.84360 0.88471 0.22529 0.07704 0.08543 1.17436 0.81400 0.72449 0.68890 0.85494 0.83248 0.92547 0.07016 0.09391 0.25927 1.17445 0.81385 0.74643 0.39758 0.89857 0.80034 0.85714 -0.14862 0.16546 -0.18511 1.17448 0.81406 0.75509 0.51719 0.81352 0.82019 0.93723 0.13216 0.10671 0.14695 1.17447 0.81407 0.75518 0.51375 0.84283 0.85701 0.87158 0.20777 0.16553 0.01152 1.17469 0.81384 0.80723 0.28005 0.77902 0.86352 0.77700 0.10690 0.11772 0.09537 1.17469 0.81384 0.80776 0.28286 0.73681 0.79264 0.88819 0.11830 0.14397 0.06411 1.17435 0.81391 0.74233 0.64557 0.90636 0.80446 0.90991 0.08981 0.25394 0.19690 1.17434 0.81396 0.75283 0.42220 0.90033 0.86539 0.84348 -0.11767 -0.10740 0.00068 1.17440 0.81404 0.75226 0.55516 0.91853 0.85816 0.83178 0.05219 0.20855 0.22065 1.17438 0.81391 0.75073 0.58460 0.92907 0.86386 0.81717 0.11844 0.12643 0.19235 1.17434 0.81408 0.74750 0.56152 0.93741 0.85525 0.83674 0.11344 0.14998 0.18198 1.17431 0.81408 0.74522 0.53939 0.91026 0.87921 0.84893 0.03599 0.20556 0.23266 1.17448 0.81401 0.77647 0.32669 0.76898 0.88982 0.86631 -0.01565 0.00941 0.07271 1.17435 0.81432 0.74849 0.68810 0.94967 0.81580 0.86973 0.21917 0.11643 0.14203 0.51071 0.18921 0.51070 0.19033 0.51545 0.18789 0.51437 0.19081 0.51213 0.23319 0.51202 0.23266 0.51317 0.25312 0.51619 0.24987 0.51694 0.23830 0.51159 0.23693 0.51517 0.23972 0.51292 0.24091 0.51147 0.26338 0.51171 0.26625 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 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.190594 -0.174731 -0.154876 -0.262566 -0.286368 -0.280033 -0.404327 -0.437973 0.479918 -0.217584 -0.213715 0.184653 0.176818 -0.537550 0.451868 -0.385699 -0.370948 -0.372245 -0.385620 0.316763 -0.538088 0.300083 0.298967 0.296662 0.294813 0.254685 0.255324 0.233710 0.233944 0.244759 0.251478 0.245108 0.246166 0.225154 0.222044 0.00000 4.28725391e-02 -1.22069928e+00 1.60794705e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1090 -3.1027 4.0870 5.1325 -106.4775 -126.8237 -123.4104 -16.7038 7.1931 8.0183 12.4263 -7.9198 -4.5065 -16.7038 7.1931 8.0183 -25.6922 -33.3377 62.5461 -12.4351 30.2473 93.4967 -23.4395 -25.6748 4.9265 -5.4191 -6391.3696 -1502.0409 -976.9547 -333.9191 -62.7634 -47.8788 -13.1249 80.4037 5.5582 -1254.9815 -1385.0867 -388.0674 123.8146 24.6501 -21.6643 0 -955.8321901 6.084E-9 1.077E-4 9.238674,-5.8881835,-3.3504905,-12.4188339,5.347858,5.9613797 C01 [X(C17H14O4)] 0.0428725 -1.2206993 1.6079471 @ 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0.000007415 0.000011342 0.000034852 0.000018313 0.000026009 0.000004801 0.000002095 0.000007102 0.000031184 0.000008450 0.000014411 0.000000685 -0.000012666 0.000005553 0.000017524 -0.000009689 0.000004073 -0.000001067 0.000027105 0.000017641 0.000019463 -0.000000116 0.000013516 0.000006311 0.000022475 -0.000000828 268.17949999999985 AuxInfo=1/0/N:21,16,17,18,19,10,11,14,15,20,7,8,9,5,6,12,13,2,3,4,1/E:(2,3)(4,5)(6,7)(11,12)(14,15)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,16.3,17.3,18.1,19.1/rA:35OO1O1OCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s7;s8s10;s1s2s5;s1s3s6;s9;s14;s15;s15;s16;s17;s4s18s19;s4;s5;s6;s7;s8;s10;s11;s14;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000297160 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.17949999999985 0 1 AuxInfo=1/0/N:21,16,17,18,19,10,11,14,15,20,7,8,9,5,6,12,13,2,3,4,1/E:(2,3)(4,5)(6,7)(11,12)(14,15)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,16.3,17.3,18.1,19.1/rA:35OO1O1OCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s7;s8s10;s1s2s5;s1s3s6;s9;s14;s15;s15;s16;s17;s4s18s19;s4;s5;s6;s7;s8;s10;s11;s14;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5921.inp" -scrdir="/scratch/" chk=000297160-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 000297160 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000469 0.000140 0.045789 0.014406 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.290512e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1582.8342879173 238 560 238 74 74 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 35 35 35 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 0 268.17949999999985 AuxInfo=1/0/N:21,16,17,18,19,10,11,14,15,20,7,8,9,5,6,12,13,2,3,4,1/E:(2,3)(4,5)(6,7)(11,12)(14,15)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,16.3,17.3,18.1,19.1/rA:35OO1O1OCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s7;s8s10;s1s2s5;s1s3s6;s9;s14;s15;s15;s16;s17;s4s18s19;s4;s5;s6;s7;s8;s10;s11;s14;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333457 0.000000 2.336601 4.622957 0.000000 8.035854 7.116512 9.451818 0.000000 2.429232 2.496432 3.665588 8.045882 0.000000 2.431476 3.665687 2.498040 8.796749 1.557867 0.000000 3.515519 3.218812 4.606179 7.019996 1.598175 2.475914 0.000000 3.508414 4.570878 3.253233 8.224749 2.473646 1.600196 2.289829 0.000000 3.359146 3.848368 3.909987 6.713295 2.393503 2.399522 1.538147 1.536651 0.000000 4.683963 4.603340 5.256465 8.093172 2.487467 2.877592 1.538038 2.339484 2.350287 0.000000 4.683854 5.243939 4.617096 8.743502 2.887191 2.484875 2.346632 1.536525 2.352217 1.365474 0.000000 1.442661 1.234500 3.529119 7.557979 1.526513 2.452967 2.585367 3.472712 3.028296 3.870527 4.267674 0.000000 1.451131 3.534042 1.231864 8.762447 2.453830 1.525677 3.493334 2.594601 3.058014 4.269699 3.872239 2.368944 0.000000 3.898435 4.392513 4.411217 5.730036 3.573127 3.553037 2.671705 2.614628 1.357515 3.546185 3.521881 3.779276 3.778362 0.000000 4.601778 4.517311 5.563625 4.254606 4.400942 4.762141 3.369808 4.012042 2.561109 4.429182 4.738184 4.297829 4.875111 1.478468 0.000000 5.872491 5.882692 6.594109 3.680835 5.793987 6.019612 4.692354 5.077180 3.759654 5.562090 5.760062 5.695808 6.069888 2.498367 1.426901 0.000000 4.510435 3.753947 6.014866 3.761315 4.299082 5.070702 3.400426 4.697418 3.178106 4.694456 5.320722 3.920020 5.156801 2.559057 1.421579 2.435372 0.000000 6.838941 6.515798 7.797451 2.383902 6.815804 7.229384 5.699716 6.390203 4.988503 6.635552 7.000391 6.565614 7.234728 3.802303 2.471516 1.403259 2.821697 0.000000 5.705331 4.669789 7.313687 2.497702 5.596212 6.460243 4.692298 6.096989 4.569048 5.929529 6.648566 5.093007 6.485639 3.847474 2.471383 2.819309 1.410546 2.453794 0.000000 6.773138 6.005904 8.119686 1.401409 6.735637 7.422296 5.701354 6.826845 5.319755 6.794446 7.387366 6.316209 7.419347 4.333643 2.856289 2.440288 2.445602 1.418251 1.417805 0.000000 8.389133 7.123988 10.071311 1.465576 8.395263 9.337996 7.488488 8.968097 7.434759 8.637338 9.440568 7.782298 9.294210 6.619990 5.158607 4.890889 4.300107 3.726244 2.890383 2.451947 0.000000 3.191099 2.844568 4.416539 8.786376 1.101328 2.259791 2.245438 3.285652 3.368681 2.710735 3.286980 2.162855 3.247436 4.597644 5.352067 6.750997 5.109395 7.710523 6.317587 7.526678 9.015482 0.000000 3.204440 4.439843 2.831137 9.871119 2.260320 1.101254 3.276524 2.244884 3.368682 3.259282 2.692835 3.261661 2.159180 4.567201 5.822909 7.055569 6.138462 8.288531 7.523304 8.497017 10.395822 2.500280 0.000000 3.992334 3.033073 5.451986 6.326685 2.276166 3.463798 1.096100 3.346264 2.286073 2.254715 3.325348 2.835535 4.301968 3.029628 3.227863 4.537822 2.866393 5.318772 3.984261 5.091544 6.656016 2.715427 4.273980 0.000000 3.964704 5.399310 3.059246 8.648619 3.457248 2.275779 3.344711 1.098179 2.275809 3.327142 2.265244 4.265404 2.828050 2.919087 4.397023 5.254941 5.300423 6.634790 6.677085 7.252722 9.510955 4.283501 2.726075 4.362212 0.000000 5.591891 5.185866 6.282770 8.473741 3.250341 3.838451 2.334804 3.411323 3.364816 1.092285 2.211709 4.618322 5.265229 4.465699 5.160999 6.235636 5.283817 7.190334 6.384410 7.255511 8.929482 3.156667 4.068086 2.669472 4.360848 0.000000 5.590611 6.276548 5.190218 9.672177 3.849280 3.247569 3.417813 2.337197 3.367996 2.211702 1.092229 5.265844 4.614308 4.428426 5.680537 6.584116 6.353794 7.848242 7.662604 8.327334 10.419376 4.099612 3.138087 4.356349 2.690269 2.708668 0.000000 4.335816 5.253950 4.305914 6.225448 4.320995 3.923525 3.586981 2.818687 2.090346 4.238063 3.877253 4.529418 3.971091 1.101043 2.182770 2.681217 3.458061 4.070392 4.627081 4.872714 7.256875 5.372957 4.853568 4.085396 2.687030 5.203279 4.612709 0.000000 6.290876 6.627942 6.627936 4.544300 6.231268 6.202979 5.138021 5.071759 3.983904 5.805610 5.770487 6.271021 6.258133 2.691409 2.183117 1.096812 3.431824 2.161015 3.916079 3.430273 5.850953 7.223695 7.178317 5.177119 5.038133 6.525553 6.465301 2.445404 0.000000 3.773755 2.698289 5.552236 4.645414 3.479098 4.459653 2.833055 4.400881 2.978968 4.276992 5.006986 2.978154 4.568714 2.810865 2.187270 3.435810 1.094273 3.914318 2.155138 3.425426 4.935732 4.208499 5.495109 2.233437 5.145613 4.857768 6.086522 3.817172 4.349243 0.000000 7.833648 7.597844 8.648278 2.563717 7.855062 8.186430 6.708791 7.252914 5.920000 7.552188 7.845884 7.628698 8.169868 4.682700 3.469181 2.184903 3.915539 1.094058 3.436418 2.167489 4.025991 8.762733 9.231687 6.358925 7.397239 8.087371 8.625992 4.773838 2.509949 5.007748 0.000000 5.976409 4.568045 7.824220 2.790823 5.874939 6.919552 5.119131 6.759813 5.258137 6.406068 7.257350 5.236728 6.928567 4.722084 3.451717 3.912760 2.165434 3.452984 1.093986 2.193622 2.589284 6.464629 7.951653 4.275339 7.431959 6.767079 8.299260 5.574322 5.009453 2.460105 4.348272 0.000000 9.456918 8.204433 11.106999 2.048611 9.492059 10.420041 8.560445 10.009479 8.476875 9.672898 10.469408 8.876089 10.360243 7.612231 6.137927 5.712779 5.366204 4.432217 3.962424 3.327260 1.099719 10.109789 11.481276 7.725377 10.520790 9.937582 11.428417 8.189972 6.592825 6.032229 4.491211 3.683168 0.000000 7.905374 6.631041 9.674788 2.133491 8.165979 9.115385 7.450530 8.910379 7.402164 8.727897 9.509215 7.372290 8.925069 6.622440 5.211871 5.116926 4.227058 4.091248 2.879493 2.777488 1.107156 8.789069 10.177478 6.643568 9.453915 9.092609 10.533722 7.266507 6.114851 4.718765 4.515050 2.378527 1.804616 0.000000 8.358824 6.877878 10.138253 2.133767 8.082059 9.147750 7.121090 8.803953 7.273093 8.194076 9.117286 7.578946 9.258788 6.618074 5.206389 5.124347 4.221731 4.099162 2.873837 2.774709 1.107348 8.597200 10.165120 6.196223 9.447808 8.366347 10.085657 7.374835 6.127084 4.734711 4.530861 2.388850 1.804881 1.809899 0.000000 C17H14O4 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 0 268.17949999999985 AuxInfo=1/0/N:21,16,17,18,19,10,11,14,15,20,7,8,9,5,6,12,13,2,3,4,1/E:(2,3)(4,5)(6,7)(11,12)(14,15)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,16.3,17.3,18.1,19.1/rA:35OO1O1OCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s7;s8s10;s1s2s5;s1s3s6;s9;s14;s15;s15;s16;s17;s4s18s19;s4;s5;s6;s7;s8;s10;s11;s14;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6007623 0.1687533 0.1586718 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= 11935 NPrTT= 61908 LenC2= 10415 LenP2D= 33936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.63D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 233 233 233 234 234 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -955.465673518595 -955.226813404260 0.238860114335 -955.685122570822 -0.458309166562 -955.744051815691 -0.058929244869 -955.789216133685 -0.045164317994 -955.829863901483 -0.040647767798 -955.831774638521 -0.001910737039 -955.831990769178 -0.000216130657 -955.832026127625 -0.000035358447 -955.832160611521 -0.000134483896 -955.832154940129 0.000005671392 -955.832161595491 -0.000006655362 -955.832161675068 -0.000000079577 -955.832161735960 -0.000000060892 -955.832161757346 -0.000000021386 -955.832161757990 -0.000000000644 -955.832161758037 -0.000000000046 -955.832161758059 -0.000000000023 -955.832161758 18 9.512989141406e+02 -5.395239721912e+03 1.905274358096e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295782. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 6.10D+02 1.86D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 2.08D+02 2.32D+00. 105 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.03D+00 9.13D-02. 105 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 6.43D-04 2.30D-03. 83 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 9.77D-08 1.96D-05. 13 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 9.61D-12 2.63D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 2.36D-15 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 519 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.398 25.238 160.435 -2.803 -18.388 153.066 489.153 63.060 304.128 -20.391 -73.060 311.296 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3138.200S 2018-04-21T18:43:28.000+02:00 -18.83414 -18.79675 -18.79251 -18.79221 -10.05560 -10.05460 -9.96865 -9.95651 -9.95590 -9.95372 -9.94593 -9.94557 -9.92874 -9.92811 -9.92762 -9.91824 -9.91790 -9.91111 -9.91082 -9.91043 -9.90655 -1.04422 -1.00046 -0.97224 -0.95932 -0.84724 -0.78308 -0.73861 -0.71944 -0.69905 -0.68459 -0.67654 -0.63980 -0.62388 -0.60414 -0.56939 -0.55960 -0.54070 -0.52218 -0.50944 -0.50120 -0.48644 -0.47092 -0.45956 -0.44068 -0.42991 -0.42722 -0.41589 -0.41583 -0.40434 -0.40136 -0.39305 -0.38451 -0.38412 -0.38160 -0.37719 -0.36611 -0.35417 -0.35097 -0.34406 -0.33942 -0.33473 -0.32044 -0.31689 -0.29983 -0.29337 -0.29145 -0.28205 -0.26685 -0.24894 -0.24259 -0.23508 -0.23135 -0.18734 -0.09227 -0.06822 -0.06235 -0.05190 -0.04141 0.00609 0.04053 0.05243 0.07102 0.08398 0.08491 0.08658 0.09034 0.09976 0.10278 0.11090 0.11270 0.11506 0.11997 0.12211 0.13004 0.14172 0.15729 0.15941 0.16300 0.16580 0.16709 0.17953 0.18588 0.19115 0.19802 0.20345 0.20913 0.21354 0.21805 0.22621 0.22908 0.23782 0.24285 0.25559 0.26669 0.27131 0.27548 0.28808 0.28934 0.29303 0.29861 0.30119 0.30685 0.31915 0.32680 0.33292 0.33885 0.34164 0.34893 0.35053 0.36405 0.36870 0.37130 0.38144 0.38365 0.38832 0.39446 0.39665 0.40632 0.41546 0.42077 0.42664 0.43244 0.43585 0.44686 0.44839 0.45161 0.45704 0.48020 0.48434 0.48659 0.49717 0.51363 0.52542 0.53531 0.54585 0.55241 0.56064 0.57112 0.57519 0.59744 0.60753 0.61835 0.63107 0.63611 0.64999 0.67084 0.68324 0.68527 0.73619 0.73721 0.74174 0.75289 0.77207 0.78222 0.78973 0.80118 0.81996 0.84087 0.84937 0.86981 0.87611 0.88719 0.91003 0.91615 0.94003 0.94313 0.96663 0.97373 0.99312 1.00687 1.03230 1.04568 1.04925 1.05311 1.06738 1.07745 1.09725 1.11963 1.12536 1.14085 1.14817 1.17326 1.19920 1.21735 1.24227 1.29066 1.33794 1.34970 1.38276 1.39435 1.48943 1.54784 1.63870 1.68739 1.71030 1.78213 22.29096 22.35107 22.44003 22.46182 22.49339 22.50929 22.55241 22.56070 22.57178 22.60779 22.61810 22.64620 22.65006 22.69685 22.71937 22.77850 22.78895 41.47479 41.51394 41.52750 41.55380 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 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.190571 -0.174740 -0.154854 -0.262561 -0.286491 -0.279839 -0.404258 -0.437806 0.479790 -0.217594 -0.213822 0.184684 0.176718 -0.537495 0.451993 -0.385722 -0.371107 -0.372263 -0.385576 0.316731 -0.538097 0.300111 0.298924 0.296625 0.294791 0.254679 0.255356 0.233692 0.233969 0.244784 0.251484 0.245100 0.246165 0.225155 0.222044 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 O O O O C C C C C C C C C C C C C C C C C -0.190571 -0.174740 -0.154854 -0.262561 0.013620 0.019085 -0.107632 -0.143015 0.479790 0.037085 0.041535 0.184684 0.176718 -0.303802 0.451993 -0.151754 -0.126323 -0.120780 -0.140476 0.316731 0.155267 0.00000 -4.46365051e-02 -1.08107160e+00 -1.70488855e+00 2.74398043e+02 2.52382163e+01 1.60435111e+02 -2.80252715e+00 -1.83879875e+01 1.53065729e+02 -8.4070 0.0006 0.0006 0.0008 2.7675 5.4051 30.3870 37.0635 47.4809 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.2694 37.0483 47.4764 60.4429 101.5400 110.3904 132.2601 166.9355 194.4988 210.0361 227.3061 245.0101 261.5683 297.3716 324.5077 395.9525 398.7087 416.7385 421.2203 464.7107 493.7238 527.7756 534.7843 572.1106 589.9072 607.6106 626.2402 647.5014 664.0821 698.2882 728.2141 734.4357 747.1875 766.1102 800.9567 814.5045 816.6262 822.1501 830.4037 839.9455 861.5163 888.2857 896.5018 915.9988 925.5643 947.0959 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