Gaussian 09 GINC-KIMIK2023 CBGUSER 000294540 EM64L-G09RevD.01 17-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 208.17059999999992 0 1 AuxInfo=1/0/N:14,8,9,11,6,5,4,12,13,15,16,10,2,7,17,3,1/E:(2,3)(8,9)(10,11)/CRV:4.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:39OCCCCCC3CCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s3;s3;s6;s5s10;s7;s7;s10;s12;s13;s1s15s16;s2;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s14;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14922.inp" -scrdir="/scratch/" chk=000294540.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 000294540 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 16 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 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 14 15 15 16 16 17 39 3 4 5 18 7 8 9 6 19 20 11 21 22 10 23 24 12 13 25 26 27 28 29 30 11 14 31 15 32 16 33 34 35 36 17 37 17 38 1.3773 0.9866 1.5654 1.5415 1.5434 1.1188 1.5275 1.5459 1.5448 1.5357 1.1078 1.1054 1.4997 1.1074 1.1113 1.5068 1.1078 1.1097 1.4036 1.4084 1.095 1.0953 1.096 1.0957 1.095 1.0954 1.3407 1.4978 1.0871 1.3977 1.0912 1.3922 1.092 1.0976 1.0974 1.0987 1.3997 1.0841 1.4036 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 17 3 3 3 4 4 5 2 2 2 7 7 8 2 2 2 6 6 19 2 2 2 11 11 21 4 4 4 10 10 23 3 3 12 3 3 3 25 25 26 3 3 3 28 28 29 6 6 11 5 5 10 7 7 15 7 7 16 10 10 10 34 34 35 12 12 17 13 13 17 1 1 15 1 2 2 2 2 2 2 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 39 4 5 18 5 18 18 7 8 9 8 9 9 6 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 12 13 13 25 26 27 26 27 27 28 29 30 29 30 30 11 14 14 10 31 31 15 32 32 16 33 33 34 35 36 35 36 36 17 37 37 17 38 38 15 16 16 111.9831 112.8906 112.9311 106.7725 108.3744 107.9562 107.6708 110.8854 109.0934 109.2825 110.3639 110.6595 106.4419 110.5855 109.6475 110.7197 109.6103 109.7544 106.4331 112.2318 109.9828 110.082 109.7897 108.3393 106.2247 112.5421 109.4698 109.9351 110.1719 108.6742 105.8256 120.7845 120.8302 118.3783 111.2675 111.0252 112.1403 107.4354 107.0004 107.7396 110.9703 111.2704 112.3539 107.45 107.497 107.0555 122.5447 115.193 122.258 123.4785 114.7157 121.7927 121.5506 120.087 118.3625 121.5528 119.9079 118.5393 111.5482 112.5666 110.8873 107.0736 107.4541 107.0371 118.2628 120.5029 121.2343 118.3123 121.8809 119.8068 122.7006 115.3572 121.9422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 4 4 4 5 5 5 18 18 18 3 3 3 5 5 5 18 18 18 3 3 3 4 4 4 18 18 18 2 2 8 8 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 2 2 2 19 19 19 20 20 20 2 2 21 21 22 22 4 4 23 23 24 24 3 3 13 13 3 3 12 12 6 6 14 14 6 6 6 11 11 11 7 7 32 32 7 7 33 33 12 12 37 37 13 13 38 38 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 15 16 7 8 9 7 8 9 7 8 9 6 19 20 6 19 20 6 19 20 11 21 22 11 21 22 11 21 22 12 13 12 13 12 13 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 23 24 10 23 24 10 23 24 10 31 10 31 10 31 11 14 11 14 11 14 15 32 15 32 16 33 16 33 5 31 5 31 34 35 36 34 35 36 17 37 17 37 17 38 17 38 1 16 1 16 1 15 1 15 -0.1245 179.8482 -60.3238 61.4264 177.4298 63.0539 -175.1958 -59.1924 -178.7984 -57.0481 58.9552 -171.4491 67.569 -49.5734 62.6845 -58.2974 -175.4397 -53.667 -174.6488 68.2088 -174.4897 62.9749 -53.7361 -48.647 -171.1824 72.1066 67.8889 -54.6465 -171.3575 87.6623 -91.3648 -33.3408 147.6321 -150.897 30.0759 63.857 -176.5347 -55.9507 -174.0775 -54.4692 66.1148 -53.9505 65.6578 -173.7582 -179.4893 -59.8972 60.1292 58.1289 177.721 -62.2527 -61.8069 57.7853 177.8116 -45.4194 -168.2903 75.8667 75.5846 -47.2864 -163.1293 -167.8612 69.2679 -46.5751 19.5424 -161.7534 142.187 -39.1088 -102.2119 76.4924 14.9985 -165.7506 137.4748 -43.2743 -107.0044 72.2465 -179.4 0.5804 -0.3495 179.6309 179.4026 -0.5591 0.3526 -179.6092 -1.8924 179.4924 178.9091 0.294 -50.9931 -171.3868 68.7329 128.2602 7.8665 -112.0138 0.1208 -179.8937 -179.8599 0.1255 -0.1263 179.9002 179.8359 -0.1375 -179.9118 0.1173 0.1029 -179.868 179.9127 -0.1144 -0.1133 179.8596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53724 LenC2= 9910 LenP2D= 32674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.72D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00240 0.00300 0.00382 0.00405 0.00568 0.00593 0.01049 0.01260 0.01535 0.01648 0.01992 0.02011 0.02065 0.02076 0.02083 0.02098 0.02108 0.02115 0.02134 0.02870 0.02956 0.03752 0.04106 0.04534 0.04938 0.05195 0.05203 0.05298 0.05523 0.05568 0.05658 0.05757 0.06016 0.06403 0.06505 0.07070 0.07233 0.07991 0.08543 0.09442 0.09559 0.10536 0.11927 0.14616 0.14965 0.15570 0.15943 0.15983 0.15990 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16018 0.16071 0.16230 0.16471 0.17419 0.18950 0.21107 0.22008 0.23031 0.23128 0.24574 0.24790 0.25067 0.25155 0.27442 0.27626 0.28053 0.28650 0.29308 0.29985 0.31021 0.31711 0.31877 0.32331 0.32503 0.32640 0.32821 0.32944 0.32975 0.33173 0.33370 0.33828 0.33934 0.33996 0.34167 0.34208 0.34245 0.34317 0.34417 0.34590 0.34711 0.35108 0.35176 0.35312 0.35487 0.41514 0.42058 0.44948 0.45046 0.45394 0.47551 0.49219 0.50281 0.54820 RFO step: Lambda=-1.39672920D-07. 1 2 3 0.00260307 0.00000337 0.00000000 0.00000261 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 2.66177 1.86944 3.00336 2.93102 2.93362 2.10438 2.92829 2.94425 2.94198 2.92105 2.09223 2.09004 2.87100 2.09381 2.09963 2.87828 2.09747 2.10134 2.68522 2.69035 2.09053 2.08874 2.08437 2.08901 2.09041 2.08300 2.57203 2.86538 2.07939 2.66720 2.06763 2.66342 2.06772 2.09545 2.08665 2.09513 2.67192 2.07546 2.66665 2.06758 1.93159 2.00032 1.98199 1.83914 1.89126 1.86985 1.87331 1.94262 1.90104 1.90200 1.93232 1.93827 1.84462 1.93777 1.90419 1.94068 1.90701 1.90280 1.86993 1.97400 1.92351 1.91206 1.89039 1.91015 1.84948 1.96558 1.91546 1.92010 1.90723 1.90844 1.84298 2.11902 2.13013 2.03381 1.91573 1.92841 1.98082 1.88702 1.86947 1.87919 1.92826 1.91491 1.98033 1.88732 1.88030 1.86959 2.10726 2.03590 2.14002 2.17529 2.03046 2.07740 2.13197 2.09341 2.05779 2.13419 2.09451 2.05440 1.93907 1.95258 1.94010 1.88394 1.85828 1.88611 2.08882 2.09198 2.10238 2.08823 2.11703 2.07792 2.14858 2.04525 2.08934 -0.00371 -3.13893 -1.01403 1.12128 3.12571 1.17270 -2.97518 -0.97075 -3.06510 -0.92979 1.07463 -2.95836 1.22214 -0.83655 1.09133 -1.01135 -3.07004 -0.92484 -3.02753 1.19697 -3.00943 1.15493 -0.87349 -0.76556 -2.88438 1.37039 1.24837 -0.87046 -2.89887 1.50258 -1.61556 -0.61456 2.55048 -2.65813 0.50691 1.05918 3.13865 -1.03187 -3.08249 -1.00302 1.10964 -0.98212 1.09735 -3.07317 -3.09597 -1.01673 1.07357 1.04116 3.12040 -1.07248 -1.05531 1.02393 3.11423 -0.84543 -2.97429 1.28834 1.25560 -0.87327 -2.89382 -2.98926 1.16506 -0.85549 0.22631 -2.90633 2.36370 -0.76894 -1.91070 1.23984 0.27697 -2.86071 2.41049 -0.72720 -1.86336 1.28215 -3.11813 0.03043 0.00125 -3.13337 3.11776 -0.03760 -0.00147 3.12636 0.03548 -3.11529 -3.11027 0.02215 -0.99522 -3.10205 1.07082 2.15037 0.04354 -2.06678 0.00132 -3.13781 3.13608 -0.00305 -0.00090 3.13725 -3.12902 0.00913 -3.13879 -0.00373 0.00032 3.13538 3.13897 0.00353 0.00074 -3.13470 -0.00008 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00005 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00004 0.00002 -0.00007 0.00002 0.00001 0.00001 0.00001 0.00000 0.00003 0.00004 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 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0.00046 -0.00012 -0.00031 0.00003 0.00003 -0.00002 0.00004 0.00003 0.00006 -0.00029 0.00020 0.00002 0.00026 -0.00036 0.00003 0.00000 0.00005 0.00022 -0.00003 -0.00024 0.00024 -0.00030 0.00010 -0.00014 0.00005 0.00009 -0.00001 -0.00021 0.00014 0.00010 0.00006 -0.00008 0.00006 -0.00021 0.00018 0.00002 -0.00010 0.00005 -0.00004 -0.00002 0.00006 -0.00014 0.00001 0.00014 -0.00005 0.00008 -0.00004 -0.00009 -0.00004 0.00013 0.00003 -0.00005 -0.00003 -0.00005 0.00009 0.00002 0.00006 0.00000 -0.00006 0.00013 0.00015 -0.00027 0.00018 -0.00004 -0.00014 0.00004 -0.00011 -0.00202 -0.00215 -0.00193 -0.00218 -0.00230 -0.00209 -0.00217 -0.00229 -0.00208 -0.00027 -0.00036 -0.00064 -0.00003 -0.00011 -0.00040 -0.00015 -0.00023 -0.00052 -0.00077 -0.00102 -0.00102 -0.00070 -0.00095 -0.00095 -0.00067 -0.00092 -0.00092 -0.00261 -0.00262 -0.00293 -0.00294 -0.00279 -0.00279 -0.00295 -0.00296 -0.00311 -0.00293 -0.00294 -0.00310 -0.00305 -0.00306 -0.00322 -0.00018 -0.00025 -0.00021 -0.00003 -0.00010 -0.00006 0.00032 0.00025 0.00028 0.00027 -0.00016 -0.00013 0.00035 -0.00009 -0.00006 0.00045 0.00002 0.00005 0.00108 0.00110 0.00145 0.00147 0.00153 0.00155 0.00002 -0.00045 0.00031 -0.00016 0.00039 -0.00008 -0.00019 -0.00018 -0.00019 -0.00018 0.00024 0.00041 0.00023 0.00041 -0.00073 -0.00075 -0.00023 -0.00025 -0.00177 -0.00169 -0.00165 -0.00224 -0.00216 -0.00213 -0.00005 -0.00011 -0.00006 -0.00011 -0.00004 -0.00004 -0.00022 -0.00022 0.00009 0.00025 0.00015 0.00031 -0.00006 -0.00020 -0.00006 -0.00021 2.66148 1.86940 3.00327 2.93095 2.93363 2.10436 2.92844 2.94422 2.94191 2.92114 2.09223 2.09009 2.87123 2.09370 2.09969 2.87828 2.09745 2.10138 2.68521 2.69034 2.09063 2.08878 2.08436 2.08909 2.09046 2.08303 2.57202 2.86534 2.07940 2.66716 2.06765 2.66326 2.06776 2.09553 2.08673 2.09515 2.67193 2.07555 2.66682 2.06764 1.93177 2.00060 1.98171 1.83910 1.89115 1.86986 1.87346 1.94254 1.90149 1.90188 1.93201 1.93830 1.84465 1.93775 1.90424 1.94070 1.90706 1.90251 1.87013 1.97402 1.92377 1.91169 1.89042 1.91015 1.84954 1.96580 1.91543 1.91987 1.90746 1.90814 1.84307 2.11888 2.13018 2.03390 1.91572 1.92820 1.98096 1.88712 1.86953 1.87911 1.92832 1.91470 1.98052 1.88734 1.88019 1.86963 2.10722 2.03588 2.14008 2.17515 2.03046 2.07754 2.13192 2.09349 2.05775 2.13410 2.09447 2.05453 1.93910 1.95253 1.94007 1.88389 1.85837 1.88612 2.08889 2.09198 2.10232 2.08836 2.11717 2.07765 2.14875 2.04522 2.08920 -0.00367 -3.13904 -1.01605 1.11913 3.12378 1.17052 -2.97748 -0.97284 -3.06727 -0.93209 1.07256 -2.95863 1.22178 -0.83719 1.09131 -1.01146 -3.07044 -0.92499 -3.02776 1.19645 -3.01021 1.15390 -0.87451 -0.76625 -2.88533 1.36944 1.24770 -0.87137 -2.89979 1.49997 -1.61818 -0.61749 2.54755 -2.66092 0.50412 1.05624 3.13570 -1.03498 -3.08542 -1.00596 1.10655 -0.98517 1.09429 -3.07639 -3.09614 -1.01697 1.07336 1.04114 3.12031 -1.07254 -1.05499 1.02417 3.11451 -0.84515 -2.97446 1.28821 1.25595 -0.87336 -2.89388 -2.98880 1.16508 -0.85544 0.22739 -2.90524 2.36515 -0.76747 -1.90917 1.24139 0.27699 -2.86116 2.41079 -0.72736 -1.86297 1.28207 -3.11832 0.03025 0.00106 -3.13355 3.11800 -0.03719 -0.00123 3.12677 0.03475 -3.11604 -3.11050 0.02190 -0.99698 -3.10373 1.06917 2.14812 0.04137 -2.06891 0.00127 -3.13791 3.13602 -0.00317 -0.00094 3.13721 -3.12924 0.00891 -3.13870 -0.00348 0.00047 3.13569 3.13891 0.00332 0.00068 -3.13491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000016 0.009167 0.002603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.222608e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 14 15 15 16 16 17 39 3 4 5 18 7 8 9 6 19 20 11 21 22 10 23 24 12 13 25 26 27 28 29 30 11 14 31 15 32 16 33 34 35 36 17 37 17 38 1.4085 0.9893 1.5893 1.551 1.5524 1.1136 1.5496 1.558 1.5568 1.5458 1.1072 1.106 1.5193 1.108 1.1111 1.5231 1.1099 1.112 1.421 1.4237 1.1063 1.1053 1.103 1.1055 1.1062 1.1023 1.3611 1.5163 1.1004 1.4114 1.0941 1.4094 1.0942 1.1089 1.1042 1.1087 1.4139 1.0983 1.4111 1.0941 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 17 3 3 3 4 4 5 2 2 2 7 7 8 2 2 2 6 6 19 2 2 2 11 11 21 4 4 4 10 10 23 3 3 12 3 3 3 25 25 26 3 3 3 28 28 29 6 6 11 5 5 10 7 7 15 7 7 16 10 10 10 34 34 35 12 12 17 13 13 17 1 1 15 1 2 2 2 2 2 2 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 39 4 5 18 5 18 18 7 8 9 8 9 9 6 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 12 13 13 25 26 27 26 27 27 28 29 30 29 30 30 11 14 14 10 31 31 15 32 32 16 33 33 34 35 36 35 36 36 17 37 37 17 38 38 15 16 16 110.6718 114.6097 113.5594 105.3751 108.3615 107.1343 107.3325 111.3037 108.9215 108.9763 110.7138 111.0549 105.689 111.0261 109.1022 111.1925 109.2634 109.0224 107.1391 113.1019 110.209 109.5528 108.3113 109.4433 105.9676 112.6194 109.7476 110.0138 109.276 109.3456 105.5948 121.411 122.0475 116.5287 109.7632 110.4897 113.4928 108.1181 107.1126 107.6696 110.4813 109.7164 113.4646 108.1354 107.7331 107.1195 120.7374 116.6483 122.6139 124.6349 116.3367 119.0265 122.1527 119.9434 117.9027 122.2803 120.0065 117.7087 111.1003 111.8746 111.1594 107.9418 106.4715 108.0659 119.6807 119.8614 120.4578 119.647 121.2968 119.0559 123.1043 117.1845 119.7102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 39 39 4 4 4 5 5 5 18 18 18 3 3 3 5 5 5 18 18 18 3 3 3 4 4 4 18 18 18 2 2 8 8 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 2 2 2 19 19 19 20 20 20 2 2 21 21 22 22 4 4 23 23 24 24 3 3 13 13 3 3 12 12 6 6 14 14 6 6 6 11 11 11 7 7 32 32 7 7 33 33 12 12 37 37 13 13 38 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 17 17 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 15 16 7 8 9 7 8 9 7 8 9 6 19 20 6 19 20 6 19 20 11 21 22 11 21 22 11 21 22 12 13 12 13 12 13 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 23 24 10 23 24 10 23 24 10 31 10 31 10 31 11 14 11 14 11 14 15 32 15 32 16 33 16 33 5 31 5 31 34 35 36 34 35 36 17 37 17 37 17 38 17 38 1 16 1 16 1 15 1 -0.2127 -179.8473 -58.0994 64.2447 179.0898 67.1907 -170.4652 -55.6201 -175.6173 -53.2732 61.5719 -169.5015 70.0234 -47.9307 62.5289 -57.9463 -175.9003 -52.9896 -173.4647 68.5812 -172.4279 66.1725 -50.0472 -43.8631 -165.2627 78.5176 71.5262 -49.8734 -166.0931 86.0917 -92.5648 -35.2116 146.1319 -152.2995 29.0439 60.6867 179.8315 -59.1217 -176.6139 -57.469 63.5778 -56.2714 62.8734 -176.0798 -177.3858 -58.2542 61.5111 59.6543 178.7859 -61.4488 -60.4647 58.6668 178.4321 -48.4393 -170.4144 73.8164 71.9403 -50.0347 -165.8039 -171.2717 66.7532 -49.016 12.9665 -166.5207 135.4302 -44.057 -109.4752 71.0376 15.8693 -163.9066 138.1107 -41.6652 -106.7624 73.4617 -178.6557 1.7438 0.0715 -179.529 178.6345 -2.1544 -0.084 179.127 2.0327 -178.4929 -178.2051 1.2693 -57.0218 -177.7342 61.3534 123.2069 2.4945 -118.4179 0.0757 -179.7831 179.684 -0.1748 -0.0514 179.7512 -179.2796 0.5229 -179.8397 -0.2139 0.0183 179.644 179.8495 0.202 0.0425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 208.17059999999992 AuxInfo=1/0/N:14,8,9,11,6,5,4,12,13,15,16,10,2,7,17,3,1/E:(2,3)(8,9)(10,11)/CRV:4.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:39OCCCCCC3CCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s3;s3;s6;s5s10;s7;s7;s10;s12;s13;s1s15s16;s2;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s14;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.416369 0.000000 5.697763 1.565382 0.000000 6.366819 1.541491 2.589173 0.000000 6.382684 1.543398 2.591364 2.501638 0.000000 7.594463 2.529709 3.935113 1.535742 2.978958 0.000000 4.170517 2.547296 1.527542 3.064034 3.093520 4.520341 0.000000 6.423236 2.534476 1.545945 3.049405 3.928746 4.375656 2.523260 0.000000 6.394924 2.536555 1.544844 3.928948 3.031389 5.057542 2.526870 2.475569 0.000000 7.856165 2.872461 4.406527 2.530458 2.502993 1.506806 4.946981 5.234500 5.218524 0.000000 7.362450 2.526394 3.923278 2.850739 1.499697 2.498328 4.422091 5.060560 4.443845 1.340739 0.000000 3.685640 3.363213 2.549111 3.243667 4.100131 4.728665 1.403551 2.895583 3.791905 5.440362 5.204859 0.000000 3.625558 3.401062 2.553828 4.105762 3.327278 5.402666 1.408379 3.780600 2.887040 5.485501 4.683665 2.415064 0.000000 9.033770 4.357303 5.900810 3.878804 3.891372 2.536763 6.411179 6.664148 6.669500 1.497781 2.486874 6.823176 6.891557 0.000000 2.437029 4.594384 3.843699 4.360460 5.054756 5.734636 2.444684 4.258945 4.923701 6.344376 6.081620 1.397698 2.804710 7.635016 0.000000 2.350079 4.618357 3.842562 5.040862 4.437334 6.306731 2.444159 4.908787 4.250837 6.380413 5.631723 2.804433 1.392226 7.694102 2.451161 0.000000 1.377288 5.087126 4.322631 5.124201 5.171969 6.431982 2.795138 5.076252 5.081766 6.750183 6.248852 2.401147 2.400427 8.022683 1.399712 1.403616 0.000000 7.493632 1.118826 2.170943 2.165955 2.163834 2.697019 3.487108 2.703741 2.723047 3.036349 2.820303 4.305709 4.347271 4.391621 5.608572 5.636470 6.147474 0.000000 5.454487 2.179852 2.895651 1.107799 2.718471 2.174327 2.780701 3.540343 4.297467 2.911849 3.112211 2.717786 3.677845 4.181633 3.580858 4.362643 4.299492 3.087884 0.000000 6.620227 2.191778 2.770198 1.105422 3.476443 2.174404 3.305391 2.628821 4.199808 3.469203 3.910309 3.184673 4.569120 4.699563 4.374296 5.476634 5.372601 2.563558 1.772579 0.000000 6.867535 2.185518 2.864914 3.468325 1.107371 3.921023 3.523984 4.237993 2.696306 3.318353 2.144738 4.743521 3.516873 4.581535 5.703183 4.711976 5.666106 2.459627 3.771201 4.337250 0.000000 5.409755 2.189738 2.795244 2.846689 1.111308 3.528056 2.702536 4.247123 3.329100 3.092740 2.129056 3.649420 2.619033 4.407495 4.357274 3.522494 4.281198 3.091004 2.612891 3.818202 1.774532 0.000000 7.709548 3.480343 4.751178 2.172528 3.887478 1.107812 5.105856 5.082549 6.003436 2.156145 3.302043 5.041780 6.001062 2.692315 5.879776 6.729554 6.656865 3.757443 2.425892 2.568267 4.900676 4.230704 0.000000 8.508756 2.909960 4.272820 2.179903 3.588383 1.109675 5.137155 4.438674 5.275471 2.138360 3.122694 5.384840 6.121963 2.884691 6.513657 7.140247 7.291366 2.641068 3.079939 2.431492 4.349768 4.340244 1.768931 0.000000 7.490080 2.815505 2.194733 3.467535 4.224401 4.530975 3.481796 1.094952 2.668942 5.361532 5.232558 3.975801 4.639493 6.721061 5.348926 5.862002 6.133628 2.523437 4.203807 3.031067 4.386391 4.778255 5.332878 4.336793 0.000000 6.242366 3.501462 2.191989 4.030022 4.765213 5.423767 2.738194 1.095349 2.763720 6.267499 6.010791 2.975813 3.861962 7.715964 4.178435 4.855338 4.960431 3.730951 4.350392 3.569338 4.975626 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6.209940 5.588866 3.693551 3.784773 4.351061 1.766967 1.761405 0.000000 7.856161 3.484009 4.763533 3.929994 2.189557 3.497834 5.192974 6.001178 5.041780 2.124876 1.087087 6.067306 5.207371 2.734438 6.843417 6.078876 6.829171 3.708451 4.100589 4.995892 2.426719 2.628534 4.209137 4.060986 6.142833 6.908386 6.198251 6.072712 5.181234 4.498672 0.000000 4.572370 3.425827 2.757100 3.003089 4.473897 4.458902 2.167068 2.567727 4.159019 5.439182 5.441902 1.091181 3.410416 6.778314 2.143191 3.895549 3.385244 4.212002 2.668067 2.589347 5.193042 4.239492 4.686223 4.975981 3.596694 2.728942 2.033802 4.325431 4.841026 4.771405 6.410219 0.000000 4.489376 3.487187 2.760006 4.508324 3.116911 5.662235 2.170201 4.139119 2.540090 5.516154 4.511930 3.409262 1.092031 6.897766 3.896700 2.140924 3.387161 4.282365 4.252812 5.087215 2.967152 2.529565 6.393759 6.315589 4.808598 4.273293 4.782949 2.717010 3.560226 1.978424 4.869045 4.320966 0.000000 9.877859 4.772389 6.329542 4.248391 4.566527 2.759067 7.014053 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7.265916 1.789754 0.000000 9.141920 5.002284 6.513340 4.197001 4.597294 2.886310 6.856303 7.248804 7.428499 2.177610 3.245688 7.073488 7.375630 1.108694 7.754243 8.032906 8.208729 5.198892 4.247444 4.942670 5.374983 4.986746 2.586666 3.415494 7.347558 8.298427 6.952598 8.463950 7.486194 7.305229 3.479949 6.995938 7.541320 1.776498 1.791024 0.000000 2.749847 5.444866 4.768693 4.968061 6.086473 6.299775 3.466187 4.965794 5.964034 7.084436 6.962359 2.177607 3.907290 8.311867 1.098284 3.442101 2.186256 6.392538 4.216042 4.761823 6.870277 5.470573 6.292313 7.034348 6.051861 4.907867 4.543873 5.949395 6.868589 6.301868 7.775246 2.470329 5.001034 8.983937 8.966867 8.162158 0.000000 2.602956 5.532762 4.788535 6.033906 5.196186 7.259212 3.474278 5.942625 4.971180 7.203575 6.313330 3.906246 2.187621 8.468585 3.429092 1.094119 2.165193 6.525319 5.342160 6.514773 5.444085 4.192453 7.706415 8.102715 6.851762 5.865953 6.309977 4.899186 6.058331 4.551317 6.621347 4.999857 2.486802 9.363136 8.627390 8.635167 4.339699 0.000000 0.989266 6.975937 6.274771 6.718442 7.173847 7.974064 4.744495 6.837604 7.145495 8.415378 8.046934 3.942775 4.420892 9.568101 2.543215 3.244662 1.986569 8.029215 5.803440 6.791064 7.841151 6.276607 7.983337 8.855975 7.934959 6.682491 6.654507 7.030882 8.193519 7.176182 8.623471 4.642221 5.360435 10.411331 10.021266 9.373929 2.389348 3.573646 0.000000 0.7106585 0.2680631 0.2398796 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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 10731 NPrTT= 53724 LenC2= 9877 LenP2D= 32416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.15D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 211 211 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -696.748338890269 -696.871232851101 -0.122893960832 -697.126110763463 -0.254877912362 -697.131837452829 -0.005726689366 -697.147449708129 -0.015612255300 -697.148178130017 -0.000728421888 -697.148209963904 -0.000031833886 -697.148218091999 -0.000008128095 -697.148135833816 0.000082258182 -697.148135764594 0.000000069223 -697.148136307223 -0.000000542630 -697.148136452336 -0.000000145113 -697.148136466001 -0.000000013665 -697.148136466335 -0.000000000333 -697.148136466428 -0.000000000093 -697.148136466424 0.000000000003 -697.148136466 16 6.941424080806e+02 -4.068478475194e+03 1.453242618827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19982739e-01 8.92738183e-02 7.04194988e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 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 1 1 1 1 1 1 1 1 -0.019348991 -0.016482455 0.000066655 0.001050029 -0.000365040 0.000056901 0.002050269 0.009654343 -0.000182612 0.000006131 -0.000570904 0.003374227 -0.005185282 0.004291757 -0.002524101 -0.003631161 0.002340486 0.005660369 0.006287491 0.007360725 -0.000976581 -0.000680251 -0.000238726 0.001916617 -0.001020218 -0.000850125 -0.002207607 0.012518796 -0.004816980 0.008892076 -0.010137972 0.004600678 -0.011136349 0.001756934 0.001430115 0.008558537 0.002457934 0.001588868 -0.008080506 0.005439246 -0.004398005 -0.004163723 0.002112543 0.001646565 -0.001994984 0.000001348 -0.000076243 0.000347670 -0.000604517 -0.000892908 -0.004224431 -0.002604754 -0.002412257 0.000322132 0.000761841 0.000225525 -0.001367651 0.001919018 -0.001158842 0.000711753 0.001059717 -0.001186886 -0.000446347 -0.001111233 0.002220667 -0.000049539 0.001496901 -0.001196935 0.000349166 0.001062442 0.000638983 0.001040610 0.006240645 0.003870838 -0.001973483 -0.006120994 0.002383619 -0.000130202 -0.000278374 0.000545676 0.004514573 -0.006003237 0.002659872 0.000256258 0.006384306 0.003609473 0.001386062 0.000522569 -0.000463409 -0.004560097 0.006372456 -0.005815076 -0.004605874 -0.000110224 0.000757604 0.001235046 -0.000892606 0.000223275 -0.000863053 0.004554155 0.002598631 0.004779506 0.000623410 -0.000817303 -0.005028233 0.000035851 -0.004932580 0.004822021 -0.003774574 -0.003287897 0.007634253 -0.002608982 -0.002200794 -0.002744727 -0.000600660 -0.000484335 0.001335667 0.019348991 0.004459270 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -697.155661427766 -697.155677621908 -0.000016194142 -697.155677605568 0.000000016340 -697.155677678909 -0.000000073341 -697.155677687440 -0.000000008531 -697.155677688763 -0.000000001323 -697.155677688815 -0.000000000053 -697.155677688838 -0.000000000023 -697.155677689 8 6.933886591474e+02 -4.032898710846e+03 1.435883326362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.789139 -9.962965 -9.915510 -9.905647 -9.904189 -9.901909 -9.900283 -9.898487 -9.895183 -9.893488 -9.887920 -9.883365 -9.881327 -9.880659 -9.880232 -9.879664 -9.878938 -0.965804 -0.777976 -0.753821 -0.725279 -0.675762 -0.674563 -0.659207 -0.654914 -0.612885 -0.601633 -0.563121 -0.547059 -0.545136 -0.527182 -0.490171 -0.487767 -0.449908 -0.424072 -0.420003 -0.405524 -0.396254 -0.384154 -0.379853 -0.374603 -0.370838 -0.367964 -0.356211 -0.354441 -0.349864 -0.337376 -0.333092 -0.328293 -0.321000 -0.318014 -0.305618 -0.304732 -0.296810 -0.293524 -0.282314 -0.278199 -0.265821 -0.254639 -0.249787 -0.223890 -0.191929 -0.187119 -0.035606 -0.021619 0.003523 0.034273 0.068488 0.091612 0.094143 0.098760 0.104506 0.107584 0.113107 0.125799 0.131654 0.134386 0.138650 0.141611 0.149525 0.154882 0.156363 0.160024 0.165419 0.166888 0.173892 0.176484 0.185217 0.188363 0.189756 0.195130 0.207878 0.211437 0.216602 0.222749 0.228792 0.232048 0.235544 0.247841 0.256187 0.257446 0.265300 0.276152 0.282032 0.286702 0.302678 0.304452 0.310924 0.316234 0.323852 0.329081 0.333985 0.341516 0.353237 0.357282 0.365186 0.370497 0.377404 0.381241 0.386423 0.395213 0.400665 0.402496 0.403866 0.414275 0.418500 0.431026 0.434475 0.437986 0.449759 0.452094 0.468165 0.477382 0.492601 0.495320 0.515184 0.522799 0.527061 0.537128 0.543596 0.561420 0.568006 0.576409 0.609982 0.616556 0.628981 0.632219 0.659316 0.662126 0.690089 0.710176 0.718003 0.728694 0.751150 0.761071 0.793392 0.840379 0.861411 0.868585 0.889717 0.894666 0.911626 0.921601 0.949090 0.963360 0.971386 0.978813 0.990397 1.000553 1.033455 1.046556 1.050696 1.068781 1.080516 1.084834 1.089795 1.100324 1.107300 1.124123 1.139437 1.149508 1.174711 1.203905 1.223214 1.253372 1.270020 1.276572 1.286943 1.301396 1.343606 1.384407 1.398590 1.417855 1.472588 1.488160 1.522199 1.723336 22.324498 22.428575 22.541289 22.580177 22.587034 22.614214 22.625225 22.649303 22.660580 22.671171 22.704632 22.710757 22.720758 22.737025 22.762322 22.797391 41.521967 29.117032 15.957164 15.960035 15.954400 15.955148 15.954369 15.954479 15.954292 15.958746 15.957129 15.956959 15.956445 15.957074 15.956263 15.955789 15.955957 15.955969 2.582755 1.455702 1.394041 1.435974 1.578234 1.484544 1.433865 1.633785 1.333427 1.444649 1.585882 1.493801 1.413436 1.433500 1.251522 1.555809 1.130063 1.181783 1.167944 1.246776 1.219017 1.133179 1.101308 1.128995 1.084795 1.103898 1.233311 1.100057 1.315003 1.165833 1.190691 1.136785 1.418276 1.129272 1.296123 1.527793 1.427541 1.345835 1.477405 1.436720 1.275010 1.445790 1.404718 1.137825 1.364932 1.439476 1.378276 1.640495 1.380167 1.462219 1.140301 1.147735 1.076029 1.473793 1.259129 1.157370 1.339100 1.001399 1.186379 1.127620 1.140302 1.088175 1.485378 1.194668 1.412834 1.259165 1.268771 1.261251 1.009378 1.192648 1.216134 1.459829 1.416827 1.173490 1.216824 1.212590 1.248160 1.178663 1.486440 1.095645 1.213627 1.406306 1.424297 1.464794 1.392313 1.462806 1.390104 1.489545 1.459022 1.611128 1.433084 1.282423 1.393927 1.706110 1.615459 1.408445 1.607972 1.593931 1.571787 1.921364 1.883674 1.807677 2.102655 1.764937 1.886576 2.118054 1.769080 1.740972 1.903490 2.018523 2.229186 1.712257 2.061718 2.129727 1.980554 1.686352 1.873154 1.980416 2.204038 2.155396 2.468132 2.039998 1.959484 2.207584 2.114444 1.936108 2.023096 2.438015 3.003602 2.393540 2.420747 2.415698 2.110200 2.493164 2.410738 2.289484 2.090501 2.340966 2.122170 2.146493 2.804572 2.660292 2.947445 2.864043 2.897461 2.778677 3.042710 3.094694 3.040096 2.869366 2.976165 3.029044 2.852177 3.039585 2.909081 2.822445 2.645120 2.729391 2.880153 2.742204 2.747832 2.593491 2.674173 2.703865 2.735831 2.690888 2.612806 2.824653 2.680023 2.612266 2.754836 2.722562 2.784360 2.912549 2.997702 2.891182 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6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13231 0.85944 0.94862 0.89895 1.14816 1.19064 1.11420 0.39370 0.42792 0.32280 1.17438 0.81402 0.72056 0.60286 0.85888 0.87819 0.85716 0.06599 0.04856 -0.01058 1.17440 0.81388 0.72039 0.55718 0.84991 0.84981 0.85941 0.02105 0.00138 -0.01645 1.17427 0.81417 0.71968 0.65705 0.87309 0.90231 0.88813 0.09159 0.17879 0.16495 1.17425 0.81412 0.72072 0.67436 0.89639 0.89080 0.89086 0.13567 0.13938 0.15524 1.17427 0.81414 0.72125 0.67129 0.87474 0.90844 0.88660 0.12537 0.19399 0.16361 1.17439 0.81390 0.74796 0.43997 0.84302 0.82892 0.90675 0.01152 0.08115 -0.29400 1.17426 0.81421 0.72322 0.72014 0.92034 0.89055 0.89107 0.25279 0.20028 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0.27490 0.51109 0.26259 0.50824 0.27285 0.51411 0.26928 0.51208 0.24008 0.48555 0.16261 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O 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 H H H H H H H H -0.436738 -0.010035 0.169031 -0.464035 -0.491783 -0.533719 0.446409 -0.764426 -0.779547 0.435634 -0.408632 -0.331497 -0.359780 -0.826023 -0.442750 -0.394480 0.285695 0.195055 0.230937 0.189500 0.212896 0.240468 0.205936 0.208025 0.212402 0.224652 0.206418 0.223079 0.213243 0.221979 0.204273 0.215226 0.224268 0.216800 0.226321 0.218913 0.216610 0.247831 0.351845 0.00000 2.07848311e-01 1.68121957e-01 7.05585646e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5283 0.4273 1.7934 1.9178 -105.0380 -104.2236 -95.9807 1.9766 -6.7291 -4.5468 -3.2906 -2.4762 5.7667 1.9766 -6.7291 -4.5468 -14.7840 -8.0479 -6.6910 -6.3587 -22.1292 43.3471 -24.8612 -13.5732 9.8168 21.9441 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-0.000012379 0.000022328 0.000011384 0.000013613 0.000005513 -0.000043331 0.000011760 -0.000024694 0.000001060 0.000032728 -0.000012368 0.000006733 0.000008813 0.000008489 0.000015363 -0.000012067 0.000023448 0.000002792 -0.000002876 -0.000016313 -0.000002816 -0.000012634 -0.000028538 -0.000002287 0.000005705 -0.000018309 0.000007183 -0.000007546 0.000012293 -0.000000492 0.000016315 -0.000014516 0.000002320 -0.000012790 0.000030102 0.000020774 -0.000002273 -0.000003957 0.000003728 0.000015828 0.000015520 0.000005021 -0.000012018 0.000010554 0.000020003 0.000005422 -0.000004751 0.000001242 -0.000012499 -0.000002029 0.000006769 0.000013607 -0.000004033 -0.000016734 0.000024431 -0.000016043 -0.000021437 -0.000010278 0.000003546 -0.000006589 -0.000002114 208.17059999999992 AuxInfo=1/0/N:14,8,9,11,6,5,4,12,13,15,16,10,2,7,17,3,1/E:(2,3)(8,9)(10,11)/CRV:4.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:39OCCCCCC3CCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s3;s3;s6;s5s10;s7;s7;s10;s12;s13;s1s15s16;s2;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s14;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000294540 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:14,8,9,11,6,5,4,12,13,15,16,10,2,7,17,3,1/E:(2,3)(8,9)(10,11)/CRV:4.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:39OCCCCCC3CCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s3;s3;s6;s5s10;s7;s7;s10;s12;s13;s1s15s16;s2;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s14;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15549.inp" -scrdir="/scratch/" chk=000294540-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 000294540 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 16 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 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000054 0.065841 0.027681 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.484231e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1206.4710568607 214 496 214 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:14,8,9,11,6,5,4,12,13,15,16,10,2,7,17,3,1/E:(2,3)(8,9)(10,11)/CRV:4.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:39OCCCCCC3CCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s3;s3;s6;s5s10;s7;s7;s10;s12;s13;s1s15s16;s2;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s14;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.552558 0.000000 5.824452 1.589309 0.000000 6.484030 1.551031 2.642854 0.000000 6.608812 1.552405 2.628343 2.516474 0.000000 7.754637 2.552544 3.991042 1.545754 3.003925 0.000000 4.275181 2.591644 1.549584 3.122660 3.194484 4.602564 0.000000 6.560506 2.561108 1.558028 3.140783 3.962972 4.444978 2.556664 0.000000 6.545127 2.561011 1.556829 3.977824 3.033700 5.102888 2.560922 2.482538 0.000000 8.059497 2.932175 4.493884 2.553483 2.551688 1.523122 5.066629 5.326559 5.289361 0.000000 7.547926 2.562996 3.982547 2.847418 1.519267 2.508283 4.513672 5.123501 4.488015 1.361059 0.000000 3.754473 3.411938 2.591422 3.309659 4.212778 4.816580 1.420958 2.962957 3.849807 5.561561 5.297728 0.000000 3.703014 3.480944 2.601779 4.175831 3.477162 5.512145 1.423670 3.828515 2.950579 5.640085 4.816484 2.419311 0.000000 9.249895 4.437558 6.007483 3.926270 3.954463 2.586644 6.548349 6.778822 6.757586 1.516294 2.525128 6.962717 7.061770 0.000000 2.481659 4.656607 3.900667 4.428206 5.193621 5.834521 2.479085 4.340183 4.998445 6.478957 6.189601 1.411419 2.809068 7.786994 0.000000 2.406542 4.707212 3.907180 5.113833 4.610405 6.425535 2.481237 4.976725 4.336363 6.546427 5.778255 2.812183 1.409419 7.875804 2.442984 0.000000 1.408549 5.192491 4.417222 5.218952 5.359474 6.566350 2.867860 5.184343 5.194906 6.924546 6.400512 2.442868 2.438312 8.210932 1.413918 1.411131 0.000000 7.616394 1.113589 2.168982 2.159512 2.163350 2.699754 3.509825 2.672734 2.744309 3.097760 2.879786 4.324358 4.424231 4.481167 5.644840 5.721503 6.237897 0.000000 5.590248 2.180699 2.963297 1.107160 2.720412 2.178159 2.865570 3.671905 4.347102 2.896920 3.058671 2.838371 3.744740 4.186614 3.696483 4.437173 4.415813 3.076225 0.000000 6.678606 2.206630 2.825013 1.106002 3.495443 2.174177 3.333165 2.743651 4.270028 3.490907 3.916414 3.202973 4.606881 4.745372 4.386886 5.505568 5.414523 2.566686 1.780662 0.000000 7.188812 2.196813 2.930288 3.476096 1.107994 3.902231 3.684127 4.265280 2.733659 3.318650 2.143260 4.903953 3.767051 4.588692 5.904951 4.990608 5.940299 2.434207 3.787829 4.354648 0.000000 5.656029 2.190657 2.794755 2.910566 1.111077 3.625275 2.786048 4.277734 3.251024 3.197491 2.160199 3.785021 2.720999 4.529134 4.529854 3.678052 4.483908 3.078401 2.682633 3.873259 1.771852 0.000000 7.878969 3.508106 4.817328 2.186479 3.931744 1.109933 5.200769 5.167456 6.059530 2.160562 3.312741 5.144181 6.118732 2.723198 5.996076 6.857805 6.802365 3.757637 2.450926 2.554705 4.904788 4.367942 0.000000 8.649193 2.917001 4.303567 2.191437 3.589317 1.111980 5.193318 4.472119 5.299087 2.162988 3.141747 5.446136 6.212016 2.956496 6.588719 7.239785 7.404931 2.626595 3.090759 2.445705 4.289363 4.402128 1.769760 0.000000 7.635070 2.793140 2.194736 3.508619 4.186736 4.533254 3.514070 1.106259 2.671044 5.379815 5.228920 4.043282 4.692557 6.761160 5.433873 5.936717 6.247292 2.437956 4.279703 3.123790 4.323450 4.740896 5.350918 4.304959 0.000000 6.416077 3.535343 2.203358 4.147513 4.806160 5.517477 2.788181 1.105315 2.738781 6.375512 6.081059 3.092129 3.906487 7.846577 4.312262 4.934313 5.102569 3.700169 4.525684 3.713148 5.008894 4.970734 6.197612 5.571771 1.790539 0.000000 6.524636 2.835167 2.239233 2.823447 4.335980 4.111703 2.881036 1.102999 3.484992 5.240121 5.291930 2.784293 4.287401 6.620779 4.123294 5.265993 5.200602 3.026647 3.318698 2.092733 4.862263 4.623785 4.639314 4.145463 1.777219 1.782813 0.000000 6.431674 3.534764 2.202298 4.823467 4.070990 6.067142 2.811084 2.717324 1.105457 6.347384 5.555202 3.977278 3.067726 7.831129 5.005770 4.310874 5.143235 3.741620 5.106550 4.961927 3.775774 4.124943 6.971011 6.257118 3.006000 2.505976 3.765727 0.000000 7.622806 2.771866 2.193028 4.230002 3.325951 5.132544 3.517194 2.690463 1.106195 5.312361 4.598207 4.710711 4.033480 6.707037 5.955981 5.429911 6.256189 2.491203 4.832961 4.469241 2.859674 3.851048 6.163379 5.106634 2.402195 3.068059 3.707934 1.790799 0.000000 6.466609 2.853828 2.237258 4.319297 2.719111 5.317952 2.868955 3.485202 1.102274 5.199101 4.170339 4.279365 2.768420 6.610192 5.258712 4.110538 5.190323 3.166290 4.546489 4.844107 2.183883 2.777892 6.286524 5.640098 3.703304 3.773522 4.402986 1.783066 1.776663 0.000000 8.055324 3.549154 4.852900 3.936876 2.236584 3.507889 5.308226 6.091302 5.124755 2.125245 1.100367 6.175976 5.368144 2.730565 6.963568 6.250279 6.995132 3.810584 4.044054 5.013962 2.477224 2.655225 4.208025 4.089686 6.170217 7.002894 6.339042 6.177051 5.220408 4.604896 0.000000 4.629643 3.471641 2.800048 3.079733 4.574019 4.546008 2.183652 2.644179 4.217859 5.554646 5.529147 1.094142 3.422289 6.914592 2.152816 3.905924 3.420913 4.219459 2.813641 2.620908 5.320792 4.372565 4.787431 5.035726 3.673759 2.864671 2.090246 4.385132 4.892560 4.837729 6.511591 0.000000 4.554612 3.595384 2.817296 4.600341 3.284904 5.798337 2.186817 4.188248 2.606909 5.700253 4.677397 3.422280 1.094193 7.098250 3.902777 2.148923 3.415102 4.403650 4.320782 5.156441 3.259909 2.591021 6.534108 6.437715 4.865700 4.291926 4.843516 2.774026 3.645556 2.066698 5.070128 4.346213 0.000000 10.125198 4.854954 6.439612 4.340478 4.600849 2.853621 7.164562 7.015595 7.163292 2.176998 3.271269 7.563681 7.809792 1.108865 8.493577 8.714678 9.029411 4.660268 4.810309 4.991612 5.141413 5.333293 2.980879 2.800842 6.844439 8.113057 6.825490 8.241220 6.957699 7.123520 3.535216 7.386956 7.838596 0.000000 9.622552 4.984303 6.524676 4.724501 4.182813 3.536587 7.039852 7.452534 7.085471 2.183125 2.664475 7.592367 7.364519 1.104207 8.366008 8.156997 8.627199 5.035408 4.913366 5.640610 4.638257 4.697552 3.773340 3.916747 7.423048 8.493151 7.416235 8.173245 7.032446 6.777198 2.401839 7.670156 7.265916 1.789754 0.000000 9.141919 5.002284 6.513339 4.197001 4.597293 2.886310 6.856303 7.248803 7.428499 2.177610 3.245688 7.073488 7.375629 1.108694 7.754242 8.032906 8.208729 5.198892 4.247444 4.942670 5.374982 4.986744 2.586667 3.415494 7.347558 8.298427 6.952598 8.463949 7.486193 7.305229 3.479948 6.995938 7.541320 1.776498 1.791024 0.000000 2.749847 5.444867 4.768693 4.968061 6.086473 6.299775 3.466187 4.965794 5.964034 7.084436 6.962359 2.177607 3.907290 8.311867 1.098284 3.442101 2.186256 6.392538 4.216043 4.761823 6.870277 5.470574 6.292313 7.034348 6.051862 4.907868 4.543873 5.949395 6.868589 6.301868 7.775245 2.470329 5.001035 8.983937 8.966867 8.162157 0.000000 2.602956 5.532762 4.788535 6.033906 5.196186 7.259212 3.474278 5.942625 4.971180 7.203574 6.313329 3.906245 2.187621 8.468586 3.429092 1.094119 2.165193 6.525318 5.342159 6.514773 5.444085 4.192453 7.706415 8.102715 6.851762 5.865953 6.309976 4.899186 6.058331 4.551316 6.621347 4.999856 2.486802 9.363136 8.627391 8.635167 4.339699 0.000000 0.989266 6.975937 6.274771 6.718442 7.173847 7.974064 4.744495 6.837604 7.145495 8.415378 8.046933 3.942774 4.420892 9.568101 2.543215 3.244662 1.986569 8.029214 5.803440 6.791064 7.841151 6.276607 7.983336 8.855975 7.934959 6.682491 6.654507 7.030882 8.193518 7.176182 8.623470 4.642220 5.360435 10.411331 10.021266 9.373929 2.389348 3.573646 0.000000 C16H22O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:14,8,9,11,6,5,4,12,13,15,16,10,2,7,17,3,1/E:(2,3)(8,9)(10,11)/CRV:4.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:39OCCCCCC3CCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s3;s3;s3;s6;s5s10;s7;s7;s10;s12;s13;s1s15s16;s2;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s13;s14;s14;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7106585 0.2680631 0.2398796 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= 10731 NPrTT= 53724 LenC2= 9877 LenP2D= 32416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.15D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -696.777968821404 -696.893246633225 -0.115277811822 -697.134750290320 -0.241503657094 -697.140014774197 -0.005264483877 -697.154918541804 -0.014903767607 -697.155667871386 -0.000749329582 -697.155701317749 -0.000033446364 -697.155709458125 -0.000008140375 -697.155672301513 0.000037156612 -697.155672190044 0.000000111469 -697.155672782619 -0.000000592574 -697.155672918389 -0.000000135771 -697.155672935379 -0.000000016990 -697.155672935916 -0.000000000537 -697.155672935993 -0.000000000077 -697.155672936013 -0.000000000020 -697.155672936 16 6.933887540682e+02 -4.032898929598e+03 1.435883445733e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 939524096 MDV= 674738638 LenX= 674738638 LenY= 674692401 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606940. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.51D-15 1.00D-09 XBig12= 2.71D+02 6.89D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.51D-15 1.00D-09 XBig12= 4.69D+01 1.64D+00. 117 vectors produced by pass 2 Test12= 9.51D-15 1.00D-09 XBig12= 1.46D-01 3.82D-02. 117 vectors produced by pass 3 Test12= 9.51D-15 1.00D-09 XBig12= 4.49D-05 4.41D-04. 55 vectors produced by pass 4 Test12= 9.51D-15 1.00D-09 XBig12= 3.90D-09 5.84D-06. 3 vectors produced by pass 5 Test12= 9.51D-15 1.00D-09 XBig12= 3.80D-13 1.11D-07. 1 vectors produced by pass 6 Test12= 9.51D-15 1.00D-09 XBig12= 3.50D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 527 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.272 16.810 152.611 6.334 -5.079 165.040 302.680 58.021 256.974 26.475 -14.399 338.260 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3123.900S 2018-04-17T12:49:37.000+02:00 -18.78914 -9.96296 -9.91551 -9.90564 -9.90419 -9.90191 -9.90029 -9.89849 -9.89518 -9.89348 -9.88792 -9.88336 -9.88132 -9.88066 -9.88022 -9.87967 -9.87894 -0.96580 -0.77798 -0.75382 -0.72528 -0.67576 -0.67456 -0.65920 -0.65491 -0.61289 -0.60163 -0.56312 -0.54706 -0.54513 -0.52718 -0.49017 -0.48777 -0.44991 -0.42407 -0.42000 -0.40552 -0.39625 -0.38415 -0.37985 -0.37460 -0.37084 -0.36796 -0.35621 -0.35444 -0.34986 -0.33738 -0.33309 -0.32830 -0.32100 -0.31801 -0.30562 -0.30473 -0.29681 -0.29352 -0.28231 -0.27820 -0.26582 -0.25464 -0.24979 -0.22389 -0.19193 -0.18712 -0.03561 -0.02162 0.00352 0.03427 0.06849 0.09161 0.09415 0.09876 0.10451 0.10759 0.11311 0.12581 0.13165 0.13438 0.13866 0.14161 0.14953 0.15488 0.15636 0.16002 0.16543 0.16689 0.17389 0.17648 0.18521 0.18836 0.18976 0.19513 0.20788 0.21144 0.21660 0.22274 0.22879 0.23204 0.23554 0.24786 0.25619 0.25745 0.26530 0.27615 0.28204 0.28670 0.30268 0.30447 0.31092 0.31623 0.32385 0.32908 0.33398 0.34151 0.35324 0.35728 0.36518 0.37050 0.37740 0.38125 0.38643 0.39522 0.40068 0.40250 0.40387 0.41428 0.41850 0.43104 0.43447 0.43798 0.44976 0.45209 0.46817 0.47740 0.49259 0.49532 0.51519 0.52281 0.52707 0.53713 0.54359 0.56141 0.56801 0.57642 0.60999 0.61657 0.62898 0.63224 0.65934 0.66213 0.69009 0.71018 0.71799 0.72870 0.75117 0.76108 0.79341 0.84039 0.86142 0.86859 0.88972 0.89467 0.91162 0.92160 0.94909 0.96336 0.97138 0.97881 0.99039 1.00056 1.03346 1.04657 1.05070 1.06879 1.08051 1.08484 1.08979 1.10032 1.10729 1.12412 1.13945 1.14951 1.17471 1.20391 1.22321 1.25338 1.27002 1.27657 1.28695 1.30140 1.34360 1.38442 1.39859 1.41785 1.47258 1.48816 1.52220 1.72333 22.32450 22.42858 22.54129 22.58018 22.58704 22.61422 22.62523 22.64930 22.66058 22.67117 22.70463 22.71076 22.72076 22.73702 22.76233 22.79739 41.52197 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O 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 H H H H H H H H -0.436741 -0.009912 0.169221 -0.464303 -0.491752 -0.533694 0.446228 -0.764483 -0.779699 0.435716 -0.408581 -0.331329 -0.359878 -0.826028 -0.442743 -0.394508 0.285724 0.195001 0.230980 0.189543 0.212877 0.240434 0.205940 0.208014 0.212401 0.224681 0.206442 0.223096 0.213266 0.221988 0.204270 0.215252 0.224254 0.216792 0.226319 0.218904 0.216620 0.247845 0.351844 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C C C C C C C C C C C C C C C C -0.084897 0.185090 0.169221 -0.043780 -0.038440 -0.119740 0.446228 -0.120959 -0.121349 0.435716 -0.204311 -0.116077 -0.135624 -0.164014 -0.226123 -0.146664 0.285724 0.00000 2.05808321e-01 1.17600109e-01 7.16171286e-01 1.96271597e+02 1.68100648e+01 1.52611331e+02 6.33395663e+00 -5.07913539e+00 1.65040498e+02 -9.8689 -0.0006 -0.0004 -0.0001 4.5071 9.7286 22.3364 40.3704 63.1584 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2761 40.3234 63.1103 82.4687 154.9049 168.2522 171.4822 192.9074 210.7156 237.5297 247.9507 266.8646 291.8629 302.0339 330.1752 342.3415 348.5844 362.8501 394.6414 409.7358 412.9084 426.8089 477.7305 478.6130 505.2409 514.7826 567.3600 612.5162 638.6339 678.2016 734.2482 759.8415 796.7262 802.8362 805.8359 814.2667 833.5206 886.0804 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