Gaussian 09 GINC-KIMIK2072 CBGUSER 000101877 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:12,13,10,11,8,9,6,7,4,5,3,14,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,14.1/rA:36OO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;s1s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5286.inp" -scrdir="/scratch/" chk=000101877.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000101877 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 36 14 4 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 13 32 33 34 35 1.3554 0.981 1.2221 1.5374 1.5437 1.5022 1.0891 1.5395 1.0979 1.0932 1.5414 1.0962 1.0979 1.5373 1.0969 1.0972 1.5367 1.0983 1.0959 1.5348 1.093 1.0984 1.5305 1.0979 1.0971 1.5363 1.0982 1.0926 1.5299 1.0896 1.0978 1.5365 1.0971 1.0973 1.0976 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 13 13 32 11 11 11 12 12 34 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 36 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 13 32 33 32 33 33 12 34 35 34 35 35 2 3 3 111.9293 112.8163 108.7844 109.569 109.1911 108.7737 107.5711 113.993 110.2022 110.574 107.9108 108.5844 105.1657 112.6578 111.7003 109.8862 109.6595 107.0593 105.5311 115.9268 108.9122 108.3035 108.3961 108.6357 106.2462 115.3161 107.6358 111.1413 106.5032 110.2977 105.3137 114.4353 110.169 107.4713 111.7947 107.7676 104.6038 116.9211 107.9264 108.5402 107.7202 109.169 106.0304 114.0705 107.7379 112.071 107.5797 110.0267 104.8043 114.1821 108.8151 108.1678 111.5895 108.1001 105.5759 115.7299 108.8423 108.3527 108.5631 108.6275 106.3272 113.4306 108.2788 111.4245 108.1075 109.7789 105.4419 124.2652 110.6827 125.052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 4 4 5 5 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 1 1 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 3 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 1 2 1 2 1 2 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 13 32 33 13 32 33 13 32 33 12 34 35 12 34 35 12 34 35 11 34 35 11 34 35 11 34 35 0.0139 179.893 -156.7152 81.7869 -34.0539 81.9674 -39.5304 -155.3712 -35.3762 -156.8741 87.2851 127.3914 3.4396 -113.3303 -111.5223 124.5259 7.756 5.6023 -118.3496 124.8806 -118.5683 61.3097 117.9219 -62.2001 0.0392 179.9171 59.7967 -62.7161 -177.8555 -177.4449 60.0422 -55.0971 -63.946 173.5411 58.4018 -98.788 142.5181 27.6796 26.2842 -92.4097 152.7519 140.3038 21.6099 -93.2285 62.2863 -64.6799 -178.0836 -174.929 58.1048 -55.2988 -59.8857 173.148 59.7444 54.2569 -67.2802 178.2245 173.578 52.0409 -62.4544 -72.6392 165.8237 51.3284 -137.9931 102.6535 -12.1295 -11.868 -131.2214 113.9956 102.5428 -16.8106 -131.5936 66.1645 -59.2239 -173.4518 -172.1906 62.4211 -51.8069 -57.4824 177.1292 62.9013 65.4064 -57.1309 -172.3554 -175.1508 62.3118 -52.9126 -61.5244 175.9382 60.7138 -171.6489 68.3591 -47.1613 -47.7379 -167.7299 76.7497 67.9296 -52.0623 -167.5828 62.2317 -177.679 -63.1417 -175.0832 -54.9939 59.5434 -59.8603 60.229 174.7663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40830 LenC2= 7861 LenP2D= 26506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.91D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00153 0.00292 0.00370 0.00471 0.00526 0.00816 0.00883 0.00995 0.01478 0.01992 0.02263 0.03210 0.03277 0.03417 0.03446 0.03731 0.03772 0.03944 0.04043 0.04184 0.04291 0.04414 0.04536 0.04630 0.04682 0.04734 0.04763 0.04809 0.04827 0.05156 0.05419 0.05754 0.06430 0.06640 0.08045 0.08176 0.08500 0.08610 0.08717 0.08736 0.08782 0.08836 0.08849 0.08945 0.09033 0.09693 0.12140 0.12364 0.12507 0.12580 0.12653 0.12790 0.12969 0.13574 0.14359 0.15065 0.16198 0.19193 0.20438 0.21295 0.21532 0.22321 0.22844 0.23707 0.24592 0.26853 0.27554 0.28058 0.28271 0.28596 0.29163 0.29376 0.29568 0.30041 0.30368 0.30751 0.32273 0.33515 0.33726 0.33873 0.33891 0.33902 0.33929 0.33943 0.33961 0.33992 0.34010 0.34033 0.34112 0.34129 0.34249 0.34418 0.34560 0.34775 0.34927 0.35434 0.35785 0.36267 0.43796 0.50445 0.78192 RFO step: Lambda=-8.00472593D-08. 1 2 0.00038626 0.00000010 0.00000014 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.66272 1.88336 2.36542 2.96404 2.95369 2.87466 2.08175 2.93219 2.09374 2.09062 2.94726 2.09273 2.08860 2.93719 2.09236 2.09663 2.93994 2.09389 2.09499 2.94574 2.09208 2.09301 2.93030 2.09730 2.09770 2.93850 2.09362 2.09179 2.92419 2.09072 2.09735 2.93688 2.09688 2.09765 2.09643 2.09251 1.89897 1.98948 1.90061 1.87072 1.93804 1.90018 1.85915 2.00666 1.91050 1.86697 1.91737 1.90618 1.84903 1.98099 1.91108 1.89505 1.90807 1.91765 1.84613 2.00573 1.91128 1.88258 1.89412 1.90354 1.86133 2.01148 1.90613 1.90542 1.87039 1.91962 1.84309 2.00686 1.90107 1.88637 1.91947 1.90867 1.83314 2.03670 1.88336 1.89236 1.88376 1.90565 1.85361 2.00438 1.90687 1.91780 1.89003 1.89972 1.83749 2.01737 1.89493 1.89376 1.91507 1.89214 1.84254 2.01354 1.89994 1.89540 1.89750 1.89575 1.85536 1.98947 1.90077 1.92093 1.89744 1.90855 1.84060 2.11136 1.94802 2.22355 -0.01601 3.10313 -2.75868 1.35689 -0.63900 1.34999 -0.81763 -2.81352 -0.65478 -2.82240 1.46489 2.22819 0.09080 -1.91704 -1.90064 2.24516 0.23732 0.14085 -1.99654 2.27881 -1.54730 1.57006 2.53141 -0.63442 0.46497 -2.70086 1.02770 -1.10911 -3.12826 -3.09149 1.05488 -0.96427 -1.07051 3.07586 1.05671 -1.68950 2.48781 0.48060 0.44956 -1.65632 2.61965 2.46828 0.36241 -1.64481 1.08368 -1.07935 -3.06202 -3.05348 1.06668 -0.91599 -1.03214 3.08802 1.10534 0.94002 -1.18307 3.09944 3.06528 0.94219 -1.05848 -1.22262 2.93748 0.93680 -2.41132 1.74476 -0.26299 -0.25806 -2.38517 1.89027 1.74642 -0.38069 -2.38844 1.14584 -1.01410 -3.00849 -3.01446 1.10878 -0.88561 -1.00675 3.11650 1.12211 1.14529 -0.99270 -3.00573 -3.00168 1.14352 -0.86950 -1.01269 3.13251 1.11948 -3.00811 1.15316 -0.85661 -0.85876 -2.98067 1.29275 1.14535 -0.97656 -2.98633 1.08584 -3.07360 -1.07237 -3.05805 -0.93430 1.06692 -1.04614 1.07760 3.07883 0.00009 0.00001 -0.00014 0.00003 -0.00004 0.00001 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00006 -0.00006 -0.00009 0.00005 -0.00001 0.00007 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 0.00001 0.00000 0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00013 0.00002 -0.00008 0.00006 0.00003 -0.00019 0.00001 0.00010 -0.00011 0.00000 -0.00002 0.00002 -0.00003 -0.00003 0.00002 -0.00007 0.00014 -0.00002 0.00005 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-0.00015 -0.00017 -0.00020 -0.00028 -0.00030 -0.00033 -0.00024 -0.00026 -0.00030 -0.00029 -0.00029 -0.00030 -0.00036 -0.00036 -0.00037 -0.00033 -0.00032 -0.00034 0.00035 0.00000 -0.00025 0.00009 -0.00017 -0.00004 -0.00011 0.00016 -0.00001 0.00001 -0.00002 0.00000 0.00004 0.00003 0.00002 -0.00003 0.00001 -0.00003 0.00001 -0.00003 -0.00002 0.00000 0.00003 -0.00001 -0.00002 -0.00005 0.00002 -0.00007 0.00001 -0.00003 -0.00002 0.00007 -0.00003 0.00000 -0.00001 -0.00005 -0.00010 0.00002 -0.00011 -0.00005 0.00015 0.00007 -0.00009 0.00008 -0.00001 -0.00001 0.00005 -0.00008 -0.00004 -0.00003 0.00006 0.00001 -0.00009 0.00009 -0.00004 0.00015 -0.00002 -0.00010 -0.00011 0.00005 0.00002 -0.00013 0.00004 0.00001 0.00016 -0.00009 0.00001 0.00001 -0.00007 0.00012 -0.00002 -0.00004 0.00001 -0.00011 0.00001 0.00008 -0.00004 0.00003 0.00003 -0.00010 0.00006 -0.00004 0.00014 -0.00005 0.00001 0.00011 -0.00015 0.00006 -0.00008 -0.00001 0.00005 -0.00010 0.00001 0.00003 -0.00005 0.00011 0.00000 0.00008 -0.00001 -0.00002 0.00002 -0.00012 0.00005 -0.00005 -0.00005 0.00009 -0.00018 -0.00049 0.00060 0.00049 0.00054 0.00048 0.00036 0.00042 0.00067 0.00055 0.00061 0.00002 0.00011 0.00012 0.00001 0.00010 0.00011 0.00002 0.00011 0.00012 0.00000 -0.00034 -0.00005 -0.00039 -0.00016 -0.00050 -0.00058 -0.00053 -0.00049 -0.00049 -0.00044 -0.00040 -0.00056 -0.00051 -0.00047 -0.00025 -0.00041 -0.00045 -0.00026 -0.00042 -0.00046 -0.00031 -0.00046 -0.00051 0.00082 0.00090 0.00086 0.00081 0.00089 0.00086 0.00081 0.00089 0.00086 0.00026 0.00037 0.00029 0.00035 0.00046 0.00038 0.00040 0.00052 0.00043 -0.00028 -0.00044 -0.00045 -0.00038 -0.00054 -0.00056 -0.00041 -0.00057 -0.00059 0.00026 0.00040 0.00038 0.00017 0.00031 0.00029 0.00020 0.00034 0.00032 -0.00029 -0.00016 -0.00019 -0.00017 -0.00005 -0.00007 -0.00012 0.00000 -0.00002 -0.00017 -0.00024 -0.00029 -0.00035 -0.00042 -0.00046 -0.00033 -0.00040 -0.00044 -0.00035 -0.00029 -0.00028 -0.00044 -0.00038 -0.00037 -0.00040 -0.00035 -0.00034 2.66307 1.88336 2.36517 2.96412 2.95351 2.87462 2.08164 2.93235 2.09374 2.09062 2.94724 2.09272 2.08864 2.93722 2.09237 2.09660 2.93995 2.09386 2.09499 2.94570 2.09207 2.09301 2.93033 2.09729 2.09768 2.93846 2.09363 2.09172 2.92420 2.09069 2.09733 2.93696 2.09685 2.09765 2.09642 2.09246 1.89887 1.98950 1.90051 1.87068 1.93819 1.90025 1.85905 2.00674 1.91049 1.86697 1.91742 1.90610 1.84899 1.98096 1.91113 1.89506 1.90798 1.91774 1.84609 2.00589 1.91126 1.88247 1.89401 1.90359 1.86135 2.01135 1.90618 1.90543 1.87055 1.91953 1.84310 2.00687 1.90099 1.88649 1.91945 1.90863 1.83315 2.03659 1.88337 1.89244 1.88371 1.90568 1.85364 2.00428 1.90693 1.91776 1.89017 1.89967 1.83749 2.01749 1.89478 1.89383 1.91499 1.89214 1.84259 2.01344 1.89996 1.89543 1.89745 1.89586 1.85536 1.98955 1.90076 1.92090 1.89746 1.90843 1.84065 2.11131 1.94797 2.22364 -0.01619 3.10264 -2.75808 1.35737 -0.63846 1.35047 -0.81727 -2.81310 -0.65412 -2.82185 1.46550 2.22821 0.09091 -1.91692 -1.90063 2.24526 0.23743 0.14088 -1.99642 2.27893 -1.54730 1.56972 2.53136 -0.63480 0.46481 -2.70136 1.02712 -1.10964 -3.12875 -3.09198 1.05444 -0.96467 -1.07107 3.07535 1.05624 -1.68975 2.48741 0.48014 0.44929 -1.65673 2.61919 2.46797 0.36194 -1.64532 1.08449 -1.07845 -3.06116 -3.05266 1.06758 -0.91513 -1.03134 3.08890 1.10620 0.94028 -1.18269 3.09973 3.06563 0.94266 -1.05811 -1.22221 2.93800 0.93724 -2.41160 1.74432 -0.26344 -0.25844 -2.38571 1.88971 1.74600 -0.38126 -2.38903 1.14610 -1.01370 -3.00811 -3.01429 1.10909 -0.88532 -1.00654 3.11684 1.12243 1.14500 -0.99287 -3.00591 -3.00185 1.14347 -0.86958 -1.01281 3.13251 1.11946 -3.00829 1.15292 -0.85689 -0.85911 -2.98109 1.29229 1.14502 -0.97696 -2.98677 1.08549 -3.07389 -1.07266 -3.05849 -0.93468 1.06655 -1.04655 1.07726 3.07849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000015 0.001750 0.000386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.244699e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 36 14 4 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 13 32 33 34 35 1.409 0.9966 1.2517 1.5685 1.563 1.5212 1.1016 1.5516 1.108 1.1063 1.5596 1.1074 1.1052 1.5543 1.1072 1.1095 1.5557 1.108 1.1086 1.5588 1.1071 1.1076 1.5506 1.1098 1.1101 1.555 1.1079 1.1069 1.5474 1.1064 1.1099 1.5541 1.1096 1.11 1.1094 1.1073 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 13 13 32 11 11 11 12 12 34 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 36 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 13 32 33 32 33 33 12 34 35 34 35 35 2 3 3 108.8031 113.989 108.897 107.1846 111.0416 108.8723 106.5213 114.9733 109.4635 106.9696 109.8573 109.2163 105.9416 113.5026 109.4966 108.5782 109.3241 109.8735 105.7753 114.92 109.5083 107.8636 108.525 109.0649 106.6462 115.2491 109.2135 109.1724 107.1653 109.9859 105.6012 114.9845 108.923 108.0813 109.9778 109.3589 105.0311 116.6944 107.9084 108.4242 107.9312 109.1858 106.204 114.8425 109.2556 109.882 108.2907 108.8461 105.2802 115.5869 108.5714 108.5046 109.7255 108.4119 105.5696 115.3673 108.8587 108.5984 108.7188 108.6185 106.3043 113.9882 108.9061 110.061 108.7155 109.3518 105.4586 120.972 111.6133 127.4002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 4 4 5 5 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 1 1 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 3 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 1 2 1 2 1 2 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 13 32 33 13 32 33 13 32 33 12 34 35 12 34 35 12 34 35 11 34 35 11 34 35 11 34 -0.9171 177.7963 -158.0607 77.7438 -36.6123 77.3486 -46.8468 -161.2029 -37.5164 -161.7119 83.9321 127.6658 5.2023 -109.8382 -108.8984 128.6382 13.5976 8.0702 -114.3932 130.5663 -88.6537 89.9576 145.0393 -36.3494 26.6407 -154.748 58.8828 -63.5475 -179.2362 -177.1296 60.4401 -55.2486 -61.3358 176.2339 60.5451 -96.801 142.5413 27.5361 25.7579 -94.8999 150.0949 141.4222 20.7644 -94.2408 62.0902 -61.842 -175.4409 -174.9515 61.1163 -52.4825 -59.1375 176.9303 63.3314 53.8594 -67.7847 177.585 175.6279 53.9838 -60.6466 -70.0507 168.3052 53.6749 -138.1584 99.9672 -15.0684 -14.7857 -136.6601 108.3043 100.0622 -21.8121 -136.8478 65.6518 -58.1037 -172.3738 -172.7161 63.5284 -50.7417 -57.6824 178.5621 64.2921 65.6201 -56.8778 -172.2154 -171.9834 65.5188 -49.8189 -58.0228 179.4794 64.1417 -172.3523 66.0713 -49.08 -49.2033 -170.7797 74.0689 65.6238 -55.9526 -171.1039 62.2141 -176.1041 -61.4425 -175.2135 -53.5316 61.13 -59.9397 61.7422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:12,13,10,11,8,9,6,7,4,5,3,14,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,14.1/rA:36OO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;s1s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279477 0.000000 2.351997 2.420468 0.000000 3.409088 3.001043 1.537374 0.000000 3.414186 3.019602 1.543697 2.566534 0.000000 3.697532 3.896665 2.580397 1.539519 3.912559 0.000000 4.011089 4.282439 2.567562 3.735325 1.541448 4.821916 0.000000 4.161478 4.991230 3.158768 2.608242 4.381121 1.537292 4.822926 0.000000 5.283040 5.559588 3.516525 4.251263 2.600657 5.210649 1.536724 4.941629 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2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13231 0.85939 0.95517 0.86297 1.14277 1.24814 1.08316 0.34105 0.49285 0.27739 1.13247 0.85921 0.97372 0.83378 1.15802 1.03943 1.20636 0.26604 0.37293 0.37612 1.17422 0.81398 0.73133 0.56079 0.86611 0.88071 0.92329 0.01138 -0.00625 0.05794 1.17426 0.81414 0.72344 0.65652 0.93117 0.86558 0.87812 0.21483 0.08949 0.15593 1.17426 0.81415 0.72334 0.66349 0.92480 0.85024 0.89874 0.19073 0.08842 0.15545 1.17428 0.81419 0.72487 0.61951 0.88964 0.87884 0.89927 0.12570 0.13965 0.15390 1.17428 0.81421 0.72522 0.61159 0.86578 0.90823 0.89387 0.08983 0.16837 0.18340 1.17426 0.81423 0.72416 0.61800 0.86168 0.92235 0.89182 0.06222 0.17817 0.16147 1.17428 0.81420 0.72561 0.61471 0.86771 0.88524 0.91472 0.09725 0.14202 0.18242 1.17426 0.81423 0.72429 0.61851 0.87886 0.90104 0.89617 0.06796 0.16184 0.16490 1.17424 0.81420 0.72418 0.61497 0.91026 0.88387 0.88827 0.13264 0.06990 0.15400 1.17429 0.81420 0.72572 0.61850 0.89343 0.86859 0.90377 0.16888 0.08323 0.15998 1.17425 0.81421 0.72473 0.61219 0.91744 0.87480 0.88515 0.17809 0.07773 0.14255 1.17459 0.81379 0.81175 0.21824 0.94687 0.72075 0.79692 0.12613 0.19199 0.09633 0.52323 0.24393 0.51577 0.23654 0.52168 0.27768 0.51823 0.26797 0.51850 0.24815 0.51989 0.27298 0.51905 0.27654 0.52008 0.27661 0.52006 0.26043 0.52210 0.27039 0.52013 0.27080 0.51997 0.27506 0.51916 0.28564 0.52043 0.27350 0.52242 0.27389 0.52566 0.26480 0.51926 0.28323 0.51979 0.27593 0.51940 0.28895 0.51919 0.27906 0.52476 0.26874 0.48022 0.14749 -1.4316 -0.1437 1.1122 1.8185 -92.0430 -85.0988 -86.4083 -1.2934 8.1278 -0.5102 -4.1930 2.7512 1.4418 -1.2934 8.1278 -0.5102 7.4081 -2.0407 4.2549 11.7109 -5.6919 39.6297 17.6916 -1.8001 0.1320 -3.5059 -2287.9034 -1472.2500 -424.4800 -36.2724 165.4036 10.5848 -3.0540 27.2915 -4.1042 -601.8615 -393.3399 -318.4766 -15.2961 0.2637 -12.5933 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 0 176.12719999999996 AuxInfo=1/0/N:12,13,10,11,8,9,6,7,4,5,3,14,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,14.1/rA:36OO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;s1s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316797 0.000000 2.424566 2.488763 0.000000 3.212502 3.312080 1.568500 0.000000 3.707263 2.976744 1.563024 2.626155 0.000000 3.289417 4.218897 2.631131 1.551648 3.989766 0.000000 4.433255 4.142596 2.611465 3.817253 1.559622 4.933159 0.000000 3.793025 5.194453 3.188556 2.618358 4.446824 1.554293 4.924620 0.000000 5.599560 5.506894 3.551765 4.321877 2.631110 5.311022 1.555748 5.033508 0.000000 5.107432 6.192174 3.868956 3.214339 4.707559 2.625344 4.962313 1.558816 4.585179 0.000000 5.575154 5.879274 3.522140 3.815864 3.180641 4.482397 2.644302 3.967529 1.550648 3.200012 0.000000 5.636072 6.792215 4.355180 4.204419 4.904174 3.894485 4.654867 2.623855 4.003115 1.554989 2.601003 0.000000 5.186420 6.092489 3.691682 4.055001 3.886778 4.235231 3.285421 3.256188 2.621369 2.627548 1.547413 1.554133 0.000000 1.409049 1.251727 1.521204 2.513913 2.542538 3.246716 3.582737 4.028407 4.831093 5.070768 4.989914 5.630133 5.001818 0.000000 2.428390 3.276677 1.101613 2.166739 2.184147 2.689892 2.576478 2.679213 3.347104 3.374813 3.148304 3.602967 2.899526 2.116767 0.000000 3.520773 3.049622 2.201339 1.107962 3.019642 2.191602 4.448179 3.560671 5.080017 4.195778 4.734499 5.278891 5.127907 2.648136 3.067336 0.000000 4.212478 4.162954 2.167260 1.106307 2.667976 2.182089 3.698799 2.876448 3.826050 2.889398 3.155244 3.813929 3.690720 3.429004 2.627989 1.767714 0.000000 4.540022 3.672247 2.196551 2.601973 1.107424 4.077844 2.191320 4.626942 2.670174 4.619725 3.028836 4.932362 4.066435 3.331804 2.883490 2.873581 2.250387 0.000000 3.816347 2.453831 2.182972 3.269111 1.105240 4.671175 2.196802 5.321929 3.478750 5.734341 4.243116 5.987409 4.946958 2.505998 2.960432 3.341195 3.486196 1.764498 0.000000 2.685963 3.890222 2.909278 2.186551 4.418946 1.107227 5.409116 2.176082 6.025130 3.553933 5.354234 4.717345 4.981806 2.976814 2.985682 2.526211 3.095163 4.697767 4.915471 0.000000 4.286472 4.996298 3.558571 2.166737 4.765426 1.109489 5.790991 2.184800 6.018036 2.864795 5.059664 4.348281 4.932515 4.172947 3.733623 2.468176 2.492301 4.635296 5.428741 1.777843 0.000000 5.085437 4.453433 3.467056 4.730571 2.190339 5.938310 1.108040 6.012202 2.160003 6.064121 3.552182 5.706644 4.276832 4.161843 3.558806 5.209744 4.631801 2.760633 2.330508 6.346521 6.788987 0.000000 3.927653 4.132235 2.641317 4.019816 2.190233 4.868193 1.108619 4.663850 2.197357 4.894728 2.990543 4.468528 3.079641 3.401234 2.231569 4.762091 4.109857 3.054603 2.761376 5.204380 5.845934 1.765649 0.000000 3.212628 4.842658 2.856848 2.876816 4.108795 2.181173 4.362063 1.107083 4.626652 2.198808 3.773973 2.635242 2.844535 3.602233 2.045871 3.883649 3.261237 4.529936 4.956560 2.503491 3.093295 5.418890 3.893974 0.000000 4.268109 5.921986 4.160045 3.543221 5.504604 2.170515 5.970325 1.107575 6.084096 2.191176 4.972013 3.201705 4.090202 4.770382 3.626579 4.351965 3.880131 5.714048 6.330645 2.434368 2.515299 7.049989 5.614932 1.757372 0.000000 6.332295 5.884424 4.112556 4.710480 2.923002 5.865113 2.171167 5.769716 1.109843 5.211894 2.167014 4.766740 3.541664 5.383396 4.154514 5.304053 4.066171 2.608332 3.615517 6.636729 6.447209 2.422308 3.087957 5.504695 6.849659 0.000000 6.227178 6.291916 4.424503 5.312720 3.561168 6.180189 2.178114 5.707275 1.110053 5.218417 2.183593 4.337518 2.856263 5.597742 4.042423 6.119785 4.867142 3.739529 4.304912 6.850915 6.935504 2.475036 2.473489 5.175833 6.691590 1.775263 0.000000 5.958230 7.117234 4.887035 4.041167 5.766219 3.201365 6.057936 2.190070 5.596169 1.107894 4.137165 2.174110 3.549830 6.011878 4.432059 4.906938 3.703498 5.601719 6.777563 4.068560 3.108952 7.155823 5.995299 3.010081 2.325223 6.162531 6.193803 0.000000 5.294265 5.958894 3.632970 2.779873 4.240338 2.636930 4.655754 2.197459 4.204311 1.106928 2.845239 2.180667 2.856455 4.964209 3.418823 3.660705 2.131139 3.919615 5.259967 3.716709 2.717762 5.718218 4.835376 2.863348 3.010597 4.627540 4.992762 1.760428 0.000000 5.242672 5.388173 3.023676 2.952670 2.823231 3.726083 2.874236 3.507017 2.172862 2.786372 1.106364 2.772078 2.184989 4.544532 2.915180 3.803508 2.135016 2.427195 3.896011 4.676021 4.182386 3.835765 3.361582 3.558140 4.562018 2.503258 3.088739 3.717964 2.126696 0.000000 6.665522 6.928876 4.581661 4.696113 4.149873 5.294747 3.564945 4.702218 2.174570 3.627660 1.109870 2.879348 2.170526 6.070389 4.239917 5.568308 3.880216 3.813591 5.176230 6.246007 5.719697 4.324354 3.983600 4.640132 5.632328 2.419576 2.528246 4.365520 3.210651 1.764943 0.000000 5.786821 7.256836 4.938251 4.889842 5.647154 4.326274 5.317036 2.842149 4.796038 2.182821 3.537310 1.109623 2.180243 6.036469 4.039776 5.975890 4.687205 5.827140 6.689136 4.969156 4.829770 6.349268 4.919310 2.680474 3.093483 5.666021 4.974580 2.531290 3.091680 3.811744 3.837886 0.000000 6.697401 7.708396 5.231567 4.965123 5.587315 4.730021 5.266308 3.553940 4.323566 2.179716 2.838120 1.110028 2.179229 6.592042 4.574647 5.986311 4.376501 5.445533 6.691208 5.641277 5.005907 6.261498 5.222508 3.718716 4.057677 4.923622 4.581752 2.424467 2.525922 3.070118 2.670134 1.776234 0.000000 5.956456 6.916317 4.618999 5.134564 4.659856 5.298210 3.735716 4.214895 2.916421 3.558270 2.176622 2.180022 1.109383 5.845202 3.766165 6.200591 4.775036 4.899236 5.663484 5.986393 6.009160 4.566280 3.419658 3.695112 4.928497 3.850773 2.712171 4.344964 3.869286 3.089278 2.463498 2.455908 2.508373 0.000000 4.202080 5.280654 3.022522 3.675863 3.442533 3.837907 2.906676 2.944135 2.806473 2.890687 2.190007 2.186771 1.107310 4.148264 2.057696 4.744315 3.613818 3.900241 4.418258 4.387852 4.720449 3.919409 2.407263 2.216328 3.782264 3.845093 3.084341 3.905708 3.229038 2.620083 3.089239 2.514198 3.093451 1.764007 0.000000 0.996629 2.378041 3.286880 4.018911 4.441826 4.071750 5.204260 4.680205 6.471252 6.053751 6.540053 6.615279 6.166214 1.970773 3.401695 4.123608 5.063364 5.289054 4.342397 3.300357 4.978601 5.727806 4.694922 4.136577 5.038705 7.168712 7.076907 6.859496 6.239418 6.198710 7.636130 6.720121 7.683170 6.902987 5.160801 0.000000 0.7943579 0.5293013 0.3712333 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= 184 184 184 184 184 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40830 LenC2= 7846 LenP2D= 26362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.22D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 184 184 184 184 184 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.674267790180 -619.822491491359 -0.148223701179 -619.991796378936 -0.169304887577 -618.946458405597 1.045337973339 -619.963709797668 -1.017251392071 -620.090782071071 -0.127072273403 -620.091118575315 -0.000336504244 -620.091296677944 -0.000178102629 -620.091302211475 -0.000005533531 -620.091540802467 -0.000238590992 -620.091541275936 -0.000000473469 -620.091541114776 0.000000161160 -620.091541409434 -0.000000294658 -620.091541425979 -0.000000016545 -620.091541426305 -0.000000000327 -620.091541426358 -0.000000000053 -620.091541426356 0.000000000002 -620.091541426 17 6.177491971336e+02 -3.431481704642e+03 1.200178238630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.63229168e-01 -5.65296243e-02 4.37579123e-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 8 8 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 -0.005004718 -0.005858116 0.032555004 0.041534486 0.000919315 -0.022377488 -0.003224081 -0.000795795 -0.009670402 -0.001671417 -0.010750483 -0.001880979 0.001673090 0.009868670 0.006221827 0.002161843 0.000293233 0.002028442 -0.001037224 0.007781999 -0.002873235 0.002874403 -0.006403868 -0.003125070 -0.000569329 0.001875370 -0.002248739 -0.006304402 -0.002823085 0.004131804 -0.001081835 0.003755416 0.004504592 -0.001140783 0.000698911 -0.000540165 -0.005052050 -0.002376143 -0.003093984 -0.033918938 0.002205063 -0.005205460 -0.004708263 -0.001332316 0.004729203 0.006007076 0.002003123 -0.003327375 -0.006737728 0.005710352 -0.002568404 -0.002546922 -0.002376610 -0.005777158 0.005899697 -0.000388736 -0.002851778 0.006536130 -0.003899175 0.003675155 -0.001016007 -0.004681481 -0.005914273 0.001586357 0.007044404 0.001940747 0.001544348 -0.004488118 0.006017963 0.001180310 0.007053934 0.005710234 0.000772303 -0.005865190 0.003515672 0.000434132 0.004785816 -0.006405427 -0.004030840 0.004703562 0.005553117 -0.004721039 -0.004545933 -0.002691337 0.003835176 0.005032279 -0.006726380 0.005108422 -0.007191130 -0.005950959 -0.006873403 0.001279536 -0.003633804 -0.001965051 -0.004214866 0.006684841 -0.007563409 0.001549323 -0.003161801 -0.004089928 0.004219085 0.005140591 0.009350727 -0.000878831 0.003904562 0.012758865 -0.001909513 0.003710468 0.041534486 0.007908051 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -620.102186408526 -620.102226988287 -0.000040579761 -620.102227033206 -0.000000044919 -620.102227141691 -0.000000108486 -620.102227288192 -0.000000146500 -620.102227298550 -0.000000010358 -620.102227298745 -0.000000000195 -620.102227298775 -0.000000000030 -620.102227298782 -0.000000000007 -620.102227299 9 6.168217485922e+02 -3.407532082633e+03 1.188774159331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808312 -18.763603 -10.031535 -9.915180 -9.900526 -9.890778 -9.889990 -9.889665 -9.888836 -9.888005 -9.886304 -9.885809 -9.885564 -9.885444 -1.012425 -0.931770 -0.749103 -0.720664 -0.713896 -0.665626 -0.654623 -0.606754 -0.584406 -0.572519 -0.527316 -0.517723 -0.494682 -0.481749 -0.454744 -0.418348 -0.414244 -0.410415 -0.405118 -0.391501 -0.383971 -0.373154 -0.366555 -0.356103 -0.344653 -0.343262 -0.340027 -0.317098 -0.310994 -0.309022 -0.300884 -0.299536 -0.291123 -0.274840 -0.272522 -0.270279 -0.264809 -0.261784 -0.258989 -0.258169 -0.229470 -0.049548 0.038547 0.066881 0.077249 0.085708 0.092331 0.096048 0.104009 0.111396 0.124145 0.130571 0.134503 0.139001 0.140922 0.148342 0.153904 0.158639 0.164844 0.169069 0.170885 0.178836 0.183861 0.192511 0.199976 0.202848 0.206820 0.216005 0.223214 0.225509 0.233936 0.242707 0.248351 0.255990 0.261302 0.266534 0.273419 0.284949 0.288675 0.307351 0.315059 0.317506 0.325565 0.336032 0.339351 0.341260 0.360404 0.372557 0.374561 0.380847 0.393698 0.399970 0.410483 0.422082 0.434077 0.436632 0.452029 0.460957 0.464339 0.466898 0.486737 0.495342 0.500729 0.507425 0.525173 0.541095 0.550533 0.562240 0.587003 0.590534 0.609826 0.617639 0.635194 0.659113 0.720787 0.752363 0.769484 0.786618 0.815695 0.833698 0.849565 0.876473 0.905076 0.910444 0.921581 0.947544 0.959288 0.986673 0.993813 1.019474 1.041743 1.064156 1.067292 1.077462 1.102360 1.114389 1.120244 1.138697 1.145068 1.152167 1.163497 1.174915 1.199015 1.207867 1.269524 1.304354 1.317840 1.337214 1.368979 1.388453 1.397575 1.413582 1.501044 1.511005 1.651538 1.726685 22.399108 22.494237 22.536064 22.564482 22.622797 22.631817 22.663609 22.679377 22.684964 22.686725 22.698113 22.709555 41.464556 41.544519 29.116079 29.117005 15.956873 15.956432 15.957681 15.957747 15.958366 15.958739 15.958640 15.958841 15.958371 15.957928 15.959053 15.957976 2.507925 2.858840 1.328628 1.359348 1.328341 1.445169 1.406364 1.585288 1.408668 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2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13239 0.85933 0.95566 0.89046 1.12835 1.19054 1.11911 0.34920 0.43699 0.36001 1.13254 0.85915 0.97707 0.84848 1.11778 1.09387 1.16482 0.25343 0.38006 0.40487 1.17429 0.81399 0.72813 0.58589 0.85573 0.87704 0.90361 0.02352 0.00339 0.07554 1.17433 0.81414 0.72436 0.66221 0.91993 0.85772 0.86677 0.20754 0.08295 0.15554 1.17429 0.81419 0.71965 0.68179 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-1549.0187 -419.1518 -97.2529 105.8984 13.6440 22.0251 10.8898 22.1492 -614.6797 -396.6459 -329.6123 -14.4026 1.6479 -13.5537 0 -620.1022273 2.407E-9 2.77E-5 -3.8419398,2.1579048,1.6840349,-3.7146792,3.8492843,-0.1172069 C01 [X(C12H22O2)] -0.6680003 -0.2821103 0.1875711 @ -0.000001196 -0.000045960 0.000078915 -0.000118552 -0.000059781 0.000059161 -0.000011874 0.000087640 0.000020951 0.000034368 -0.000010243 -0.000022446 -0.000012823 -0.000049448 0.000010844 -0.000024991 -0.000010636 -0.000008676 0.000005735 0.000011456 -0.000018347 -0.000004320 -0.000001332 0.000021476 -0.000001181 0.000011921 -0.000009177 -0.000014716 -0.000001923 -0.000002900 -0.000002517 0.000002341 -0.000006526 0.000000183 -0.000018646 -0.000003270 0.000019761 0.000002526 -0.000000016 0.000111027 0.000103840 -0.000096065 0.000029705 -0.000007695 -0.000023433 0.000007181 0.000010814 0.000002686 0.000006902 -0.000001962 -0.000002550 -0.000003231 0.000004066 -0.000002568 0.000013112 0.000000305 -0.000000877 0.000002467 -0.000008361 0.000019236 0.000006219 0.000009754 0.000002798 0.000007021 -0.000007891 0.000000429 -0.000007655 -0.000003743 0.000007223 0.000003047 0.000010404 -0.000004650 -0.000011263 0.000001012 0.000009142 0.000001064 -0.000003957 -0.000005605 -0.000004535 0.000000508 -0.000008722 -0.000002576 -0.000008509 -0.000010019 -0.000005738 -0.000012211 0.000019408 0.000007910 0.000010001 0.000009904 0.000001015 -0.000006141 -0.000008461 0.000000637 0.000002528 -0.000009466 -0.000007406 -0.000005292 -0.000006291 -0.000007058 0.000004626 -0.000006146 -0.000018084 -0.000006094 -0.000011660 0.000002359 -0.000003916 0.000005695 176.12719999999996 AuxInfo=1/0/N:12,13,10,11,8,9,6,7,4,5,3,14,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,14.1/rA:36OO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;s1s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000101877 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:12,13,10,11,8,9,6,7,4,5,3,14,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,14.1/rA:36OO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;s1s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5166.inp" -scrdir="/scratch/" chk=000101877-Freq.chk nprocshared=4 mem=3GB #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 000101877 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000268 0.000075 0.093757 0.028783 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.155098e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 981.8339633372 184 424 184 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:12,13,10,11,8,9,6,7,4,5,3,14,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,14.1/rA:36OO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;s1s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316797 0.000000 2.424566 2.488763 0.000000 3.212502 3.312080 1.568501 0.000000 3.707263 2.976744 1.563025 2.626156 0.000000 3.289417 4.218897 2.631132 1.551648 3.989767 0.000000 4.433255 4.142596 2.611465 3.817254 1.559622 4.933159 0.000000 3.793024 5.194453 3.188556 2.618358 4.446823 1.554293 4.924620 0.000000 5.599559 5.506893 3.551765 4.321878 2.631109 5.311022 1.555748 5.033507 0.000000 5.107432 6.192174 3.868956 3.214339 4.707559 2.625345 4.962313 1.558816 4.585178 0.000000 5.575154 5.879274 3.522140 3.815865 3.180641 4.482398 2.644302 3.967528 1.550648 3.200012 0.000000 5.636072 6.792215 4.355180 4.204420 4.904174 3.894486 4.654868 2.623855 4.003114 1.554989 2.601003 0.000000 5.186419 6.092489 3.691682 4.055002 3.886778 4.235231 3.285422 3.256187 2.621369 2.627547 1.547413 1.554133 0.000000 1.409049 1.251726 1.521204 2.513913 2.542539 3.246716 3.582737 4.028407 4.831092 5.070768 4.989915 5.630133 5.001818 0.000000 2.428389 3.276677 1.101613 2.166739 2.184147 2.689892 2.576478 2.679213 3.347104 3.374813 3.148305 3.602968 2.899526 2.116767 0.000000 3.520772 3.049622 2.201339 1.107962 3.019642 2.191602 4.448179 3.560671 5.080017 4.195778 4.734499 5.278892 5.127907 2.648136 3.067336 0.000000 4.212477 4.162954 2.167260 1.106307 2.667976 2.182090 3.698799 2.876447 3.826049 2.889399 3.155244 3.813929 3.690720 3.429004 2.627989 1.767715 0.000000 4.540022 3.672247 2.196551 2.601973 1.107424 4.077845 2.191321 4.626941 2.670174 4.619725 3.028837 4.932363 4.066435 3.331805 2.883491 2.873582 2.250386 0.000000 3.816347 2.453830 2.182972 3.269111 1.105239 4.671175 2.196801 5.321928 3.478749 5.734341 4.243116 5.987408 4.946957 2.505997 2.960431 3.341196 3.486195 1.764498 0.000000 2.685963 3.890222 2.909278 2.186551 4.418947 1.107227 5.409116 2.176082 6.025130 3.553933 5.354234 4.717345 4.981806 2.976814 2.985682 2.526211 3.095163 4.697767 4.915471 0.000000 4.286471 4.996298 3.558571 2.166736 4.765426 1.109488 5.790991 2.184800 6.018035 2.864795 5.059664 4.348281 4.932514 4.172946 3.733623 2.468176 2.492301 4.635296 5.428740 1.777843 0.000000 5.085436 4.453432 3.467056 4.730571 2.190339 5.938310 1.108039 6.012201 2.160002 6.064120 3.552182 5.706644 4.276831 4.161844 3.558806 5.209745 4.631800 2.760633 2.330508 6.346521 6.788987 0.000000 3.927653 4.132235 2.641317 4.019816 2.190234 4.868194 1.108619 4.663850 2.197356 4.894729 2.990544 4.468529 3.079642 3.401235 2.231569 4.762092 4.109857 3.054604 2.761376 5.204379 5.845934 1.765649 0.000000 3.212628 4.842657 2.856848 2.876816 4.108795 2.181173 4.362063 1.107083 4.626651 2.198808 3.773973 2.635242 2.844535 3.602233 2.045871 3.883649 3.261237 4.529936 4.956559 2.503491 3.093295 5.418890 3.893974 0.000000 4.268109 5.921986 4.160045 3.543220 5.504604 2.170515 5.970325 1.107575 6.084095 2.191176 4.972013 3.201705 4.090202 4.770382 3.626579 4.351965 3.880130 5.714048 6.330645 2.434368 2.515298 7.049988 5.614932 1.757373 0.000000 6.332295 5.884424 4.112556 4.710481 2.923001 5.865114 2.171168 5.769715 1.109844 5.211894 2.167015 4.766740 3.541665 5.383397 4.154515 5.304054 4.066171 2.608332 3.615516 6.636729 6.447209 2.422308 3.087958 5.504695 6.849659 0.000000 6.227178 6.291915 4.424503 5.312720 3.561168 6.180189 2.178115 5.707275 1.110053 5.218417 2.183593 4.337517 2.856262 5.597742 4.042423 6.119785 4.867141 3.739529 4.304912 6.850915 6.935504 2.475035 2.473489 5.175832 6.691589 1.775264 0.000000 5.958229 7.117233 4.887035 4.041167 5.766219 3.201365 6.057937 2.190070 5.596169 1.107894 4.137165 2.174110 3.549830 6.011878 4.432058 4.906938 3.703498 5.601719 6.777562 4.068559 3.108951 7.155822 5.995299 3.010081 2.325222 6.162531 6.193802 0.000000 5.294264 5.958893 3.632970 2.779873 4.240337 2.636930 4.655754 2.197459 4.204310 1.106928 2.845239 2.180668 2.856455 4.964208 3.418822 3.660705 2.131139 3.919615 5.259967 3.716708 2.717761 5.718217 4.835377 2.863347 3.010596 4.627541 4.992762 1.760428 0.000000 5.242671 5.388172 3.023676 2.952670 2.823231 3.726083 2.874237 3.507015 2.172862 2.786371 1.106364 2.772078 2.184988 4.544532 2.915179 3.803508 2.135015 2.427195 3.896010 4.676020 4.182385 3.835765 3.361583 3.558139 4.562017 2.503259 3.088739 3.717964 2.126696 0.000000 6.665522 6.928876 4.581662 4.696114 4.149873 5.294747 3.564946 4.702218 2.174570 3.627660 1.109870 2.879348 2.170526 6.070390 4.239917 5.568309 3.880217 3.813592 5.176230 6.246007 5.719698 4.324354 3.983601 4.640132 5.632328 2.419576 2.528245 4.365521 3.210651 1.764944 0.000000 5.786821 7.256836 4.938251 4.889842 5.647154 4.326274 5.317036 2.842149 4.796038 2.182821 3.537310 1.109623 2.180243 6.036470 4.039776 5.975890 4.687204 5.827140 6.689135 4.969155 4.829770 6.349268 4.919310 2.680474 3.093483 5.666021 4.974579 2.531291 3.091680 3.811743 3.837885 0.000000 6.697401 7.708396 5.231568 4.965124 5.587316 4.730021 5.266309 3.553939 4.323566 2.179716 2.838121 1.110028 2.179229 6.592043 4.574648 5.986312 4.376501 5.445534 6.691208 5.641276 5.005908 6.261498 5.222509 3.718715 4.057677 4.923623 4.581752 2.424467 2.525923 3.070119 2.670134 1.776233 0.000000 5.956455 6.916317 4.618999 5.134564 4.659856 5.298210 3.735716 4.214895 2.916420 3.558269 2.176622 2.180023 1.109383 5.845202 3.766165 6.200591 4.775035 4.899236 5.663483 5.986392 6.009160 4.566279 3.419658 3.695112 4.928497 3.850773 2.712170 4.344965 3.869286 3.089278 2.463498 2.455908 2.508373 0.000000 4.202080 5.280653 3.022522 3.675863 3.442533 3.837908 2.906676 2.944135 2.806472 2.890687 2.190007 2.186772 1.107310 4.148264 2.057696 4.744315 3.613818 3.900241 4.418257 4.387852 4.720449 3.919409 2.407263 2.216327 3.782264 3.845093 3.084340 3.905708 3.229038 2.620082 3.089239 2.514197 3.093452 1.764007 0.000000 0.996629 2.378041 3.286880 4.018911 4.441827 4.071750 5.204260 4.680205 6.471251 6.053751 6.540053 6.615278 6.166213 1.970773 3.401695 4.123608 5.063364 5.289054 4.342397 3.300356 4.978601 5.727806 4.694921 4.136577 5.038705 7.168712 7.076906 6.859495 6.239417 6.198709 7.636130 6.720121 7.683170 6.902987 5.160800 0.000000 C12H22O2 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 0 176.12719999999996 AuxInfo=1/0/N:12,13,10,11,8,9,6,7,4,5,3,14,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,14.1/rA:36OO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11s12;s1s2s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7943579 0.5293014 0.3712333 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= 8256 NPrTT= 40830 LenC2= 7846 LenP2D= 26362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.22D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 184 184 184 184 184 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.710099907490 -619.846930507442 -0.136830599952 -619.977842248900 -0.130911741457 -618.627414367172 1.350427881727 -619.930549860236 -1.303135493063 -620.100440242218 -0.169890381982 -620.101578149264 -0.001137907047 -620.102008997092 -0.000430847828 -620.102031220934 -0.000022223842 -620.102183073440 -0.000151852506 -620.102182706540 0.000000366900 -620.102183411013 -0.000000704473 -620.102183653850 -0.000000242836 -620.102183689731 -0.000000035881 -620.102183691049 -0.000000001319 -620.102183691142 -0.000000000093 -620.102183691141 0.000000000002 -620.102183691 17 6.168219605927e+02 -3.407532313146e+03 1.188774205525e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 402653184 MDV= 257681765 LenX= 257681765 LenY= 257647468 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024821. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.10D-15 1.00D-09 XBig12= 1.31D+02 2.57D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.10D-15 1.00D-09 XBig12= 4.38D+01 1.98D+00. 108 vectors produced by pass 2 Test12= 7.10D-15 1.00D-09 XBig12= 8.80D-02 2.77D-02. 108 vectors produced by pass 3 Test12= 7.10D-15 1.00D-09 XBig12= 1.71D-05 4.12D-04. 46 vectors produced by pass 4 Test12= 7.10D-15 1.00D-09 XBig12= 9.08D-10 2.84D-06. 3 vectors produced by pass 5 Test12= 7.10D-15 1.00D-09 XBig12= 4.43D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 481 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.521 1.077 137.486 -1.207 -3.213 111.507 223.804 9.127 208.013 -5.724 -14.264 204.135 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2183.700S 2017-07-27T13:32:40.000+02:00 -18.80831 -18.76360 -10.03153 -9.91518 -9.90053 -9.89078 -9.88999 -9.88967 -9.88883 -9.88800 -9.88630 -9.88580 -9.88556 -9.88544 -1.01242 -0.93177 -0.74910 -0.72066 -0.71390 -0.66563 -0.65462 -0.60675 -0.58441 -0.57252 -0.52732 -0.51772 -0.49468 -0.48175 -0.45474 -0.41835 -0.41424 -0.41041 -0.40512 -0.39150 -0.38397 -0.37315 -0.36655 -0.35610 -0.34465 -0.34326 -0.34003 -0.31710 -0.31099 -0.30902 -0.30089 -0.29954 -0.29112 -0.27484 -0.27252 -0.27028 -0.26481 -0.26178 -0.25899 -0.25817 -0.22947 -0.04954 0.03855 0.06688 0.07725 0.08572 0.09235 0.09605 0.10401 0.11140 0.12415 0.13057 0.13450 0.13901 0.14092 0.14834 0.15391 0.15864 0.16484 0.16907 0.17089 0.17884 0.18386 0.19251 0.19998 0.20285 0.20683 0.21601 0.22322 0.22551 0.23394 0.24271 0.24835 0.25600 0.26131 0.26654 0.27342 0.28495 0.28868 0.30735 0.31508 0.31751 0.32557 0.33604 0.33935 0.34126 0.36042 0.37255 0.37456 0.38085 0.39369 0.39997 0.41049 0.42209 0.43408 0.43664 0.45203 0.46096 0.46434 0.46690 0.48674 0.49533 0.50073 0.50743 0.52518 0.54110 0.55053 0.56224 0.58701 0.59054 0.60985 0.61765 0.63521 0.65913 0.72080 0.75237 0.76946 0.78661 0.81570 0.83372 0.84956 0.87650 0.90509 0.91044 0.92159 0.94754 0.95929 0.98668 0.99382 1.01947 1.04174 1.06416 1.06729 1.07747 1.10236 1.11439 1.12025 1.13870 1.14507 1.15217 1.16350 1.17491 1.19902 1.20787 1.26952 1.30435 1.31783 1.33722 1.36898 1.38846 1.39758 1.41359 1.50105 1.51101 1.65156 1.72667 22.39911 22.49424 22.53606 22.56448 22.62280 22.63182 22.66361 22.67938 22.68496 22.68673 22.69811 22.70956 41.46456 41.54452 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.422058 -0.232091 -0.040982 -0.465554 -0.474712 -0.405057 -0.418156 -0.397851 -0.406454 -0.389733 -0.358315 -0.398477 -0.386154 0.122965 0.226519 0.229890 0.199042 0.201493 0.247879 0.217035 0.199222 0.205237 0.206203 0.202351 0.206341 0.200118 0.190750 0.203401 0.192852 0.197378 0.193984 0.200424 0.188091 0.197776 0.193236 0.373409 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 O O C C C C C C C C C C C C -0.048650 -0.232091 0.185537 -0.036622 -0.025339 0.011199 -0.006716 0.010841 -0.015586 0.006520 0.033047 -0.009963 0.004857 0.122965 0.00000 -6.54825331e-01 -3.12358713e-01 1.86356999e-01 1.45520910e+02 1.07737136e+00 1.37486007e+02 -1.20726076e+00 -3.21295091e+00 1.11506701e+02 -16.1420 0.0004 0.0005 0.0006 10.5071 15.6604 30.6458 45.1670 73.3468 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.3644 45.0959 73.2000 139.0673 146.0546 157.5142 187.6639 206.1017 240.0790 262.8035 280.1916 303.4370 319.3650 342.4374 362.3558 379.9793 439.0362 451.1447 500.8583 507.6095 587.2537 612.4293 685.2108 716.3652 723.0570 749.6534 759.3808 775.0208 815.5599 841.1448 871.3304 896.1456 906.4804 927.8549 968.1845 979.2897 998.6744 1026.0064 1028.8307 1035.3103 1070.9543 1083.1961 1091.1389 1098.1513 1112.9661 1123.8724 1133.9089 1152.9424 1184.9353 1189.4117 1203.5275 1224.3019 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1.0867 1.0861 1.0783 1.0914 1.0763 1.0758 1.0786 1.0870 7.8108 1.0603 1.0602 1.0623 1.0618 1.0637 1.0633 1.0619 1.0624 1.0638 1.0635 1.0967 1.0995 1.0963 1.0973 1.0996 1.0982 1.1018 1.1012 1.0978 1.0967 1.0852 1.0638 0.0031 0.0093 0.0096 0.0349 0.0456 0.0481 0.0570 0.0613 0.0926 0.0887 0.0974 0.1226 0.1405 0.1363 0.1715 0.2060 0.3016 0.2751 0.4171 0.3579 0.7309 0.2831 0.3520 0.9995 0.4232 0.5885 0.5852 0.7662 0.8436 0.9517 1.0613 0.9084 1.0076 0.9542 1.1537 1.0083 1.3838 1.0867 1.3342 1.6861 1.4749 1.4519 1.4361 1.8383 1.8490 1.8050 0.8981 0.9988 1.0563 1.0763 1.1255 1.0533 1.3639 1.1320 1.1480 1.2461 1.1331 1.1798 1.2029 1.2669 1.3869 1.3321 1.4520 1.4643 1.5286 1.5267 1.5210 1.5616 1.7622 1.3534 1.3658 1.3692 1.3737 1.3692 1.4050 1.3890 1.4050 1.4148 1.4434 12.6718 5.4573 5.4662 5.5216 5.5248 5.5456 5.5575 5.5636 5.5842 5.6023 5.6106 5.8347 5.8633 5.8770 5.9157 5.9519 5.9495 5.9969 6.0126 5.9990 6.0113 5.9987 7.6731 0.5808 1.3893 0.1921 0.0360 0.0218 0.0984 0.4370 0.7461 0.5526 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