Gaussian 09 GINC-KIMIK2081 CBGUSER 000154829 EM64L-G09RevD.01 1-Sep-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 256.21339999999987 0 1 AuxInfo=1/0/N:8,7,20,21,6,5,18,19,16,17,10,3,2,14,15,11,13,12,4,9,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:37O1C3C3C3CCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s6s7;s4;s3;s4;s1s9s10;s9;s11;s13s14;s11;s13;s14;s15;s16s18;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20195.inp" -scrdir="/scratch/" chk=000154829.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 000154829 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 R41 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 12 3 4 5 6 10 9 11 7 22 23 8 24 25 8 26 27 28 29 12 13 12 30 31 14 16 15 17 15 18 19 20 32 21 33 20 34 21 35 36 37 1.2295 1.3523 1.4849 1.5136 1.5119 1.4979 1.3692 1.4885 1.5301 1.0962 1.0962 1.5249 1.0976 1.0967 1.5188 1.0958 1.0974 1.0957 1.0974 1.495 1.461 1.508 1.0944 1.0966 1.4765 1.3488 1.4631 1.3467 1.3339 1.4387 1.4391 1.4564 1.076 1.457 1.0778 1.3407 1.0767 1.3427 1.0766 1.0784 1.0783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 3 3 4 2 2 6 2 2 9 2 2 2 7 7 22 3 3 3 8 8 24 5 5 5 8 8 26 6 6 6 7 7 28 4 4 12 3 3 3 12 12 30 4 4 14 1 1 9 9 9 15 11 11 15 13 13 14 11 11 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 2 2 2 3 3 3 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 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 5 5 6 10 10 9 11 11 7 22 23 22 23 23 8 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 12 13 13 12 30 31 30 31 31 14 16 16 9 10 10 15 17 17 15 18 18 14 19 19 20 32 32 21 33 33 20 34 34 21 35 35 18 36 36 19 37 37 120.6847 119.9231 119.3612 123.6397 122.0264 114.3154 118.9628 125.8845 115.1091 114.3437 108.5678 110.4298 107.6904 107.177 108.4595 114.3835 108.1571 109.7174 108.8175 108.5538 106.9543 110.0976 109.6683 109.954 110.1259 109.9024 107.0432 110.359 109.844 109.7189 110.3596 109.6094 106.8851 118.609 120.7458 120.6338 110.3352 111.2986 109.6492 109.7026 107.0872 108.66 123.696 132.4332 103.8293 121.852 120.5792 117.5106 122.8503 132.243 104.9047 119.2482 109.965 130.762 118.3169 109.6197 132.0458 110.5957 128.6891 120.7142 109.8398 127.8683 122.2918 105.6586 127.0177 127.3199 105.7004 126.9666 127.3319 109.9144 123.8305 126.2549 109.932 123.8338 126.234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 4 4 5 5 3 3 5 5 3 3 3 4 4 4 2 2 2 10 10 10 2 2 2 6 6 6 2 2 11 11 2 2 9 9 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 4 4 13 13 4 4 12 12 3 3 30 30 31 31 4 4 16 16 4 4 14 14 9 9 17 17 9 9 15 15 11 11 18 18 11 11 15 15 13 13 14 14 11 11 32 32 13 13 33 33 14 14 34 34 15 15 35 35 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 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 6 10 6 10 9 11 9 11 7 22 23 7 22 23 8 24 25 8 24 25 12 30 31 12 30 31 12 13 12 13 14 16 14 16 8 26 27 8 26 27 8 26 27 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 1 10 1 10 15 17 15 17 1 9 1 9 1 9 15 18 15 18 20 32 20 32 14 19 14 19 21 33 21 33 13 19 13 19 20 34 20 34 21 35 21 35 18 36 18 36 19 37 19 37 16 36 16 36 17 37 17 37 178.6974 -2.9605 -3.3392 175.0029 19.0354 -163.4885 -158.9394 18.5368 -16.4895 103.7636 -137.4488 161.501 -78.246 40.5417 -9.4082 112.015 -131.655 172.1342 -66.4427 49.8874 -24.7491 97.2825 -142.4632 153.7363 -84.2321 36.0223 -4.0168 177.2049 178.2413 -0.537 -175.7336 7.0095 1.8278 -175.4291 48.0356 169.3597 -73.1952 -72.7053 48.6189 166.0639 170.778 -67.8978 49.5472 40.9346 162.8347 -79.9473 -80.1245 41.7756 158.9935 163.8137 -74.2862 42.9317 -59.9186 178.4863 61.0288 179.0309 57.4358 -60.0217 61.343 -60.2521 -177.7096 157.1851 -25.5746 -24.0352 153.2051 -1.0733 178.3255 -179.8268 -0.428 -144.2528 38.47 92.7789 -84.4984 -24.9716 157.7512 -1.4774 -179.8596 176.4379 -1.9443 179.4161 -0.2189 1.7663 -177.8687 1.4738 -179.8742 -178.0657 0.5863 179.9821 -0.178 -0.5405 179.2994 -0.2004 -178.4904 177.7919 -0.4982 1.3478 -179.3234 -176.7884 2.5404 -0.3938 179.9621 178.008 -1.636 -1.0452 179.1211 178.6234 -1.2103 0.3251 -179.8169 -179.5254 0.3326 -0.2453 179.5834 -179.5714 0.2573 0.0587 -179.7951 179.7011 -0.1527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11349 LenP2D= 37250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.16D-05 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00461 0.00634 0.00837 0.01138 0.01159 0.01335 0.01494 0.01541 0.01583 0.01641 0.01721 0.01918 0.01934 0.01974 0.02071 0.02161 0.02197 0.02288 0.02422 0.02449 0.02572 0.02763 0.03145 0.03167 0.03492 0.03917 0.04052 0.04428 0.05018 0.05339 0.05766 0.06086 0.06488 0.07264 0.07802 0.08000 0.09420 0.09528 0.09680 0.10755 0.11515 0.12121 0.12264 0.15311 0.15923 0.15999 0.16000 0.16010 0.16068 0.18578 0.19439 0.22088 0.22276 0.22547 0.23821 0.24141 0.24284 0.24788 0.24829 0.24974 0.24995 0.26608 0.27505 0.28543 0.28990 0.29507 0.30426 0.30763 0.31092 0.31477 0.31910 0.32639 0.33083 0.33782 0.33960 0.33972 0.34001 0.34017 0.34082 0.34125 0.34153 0.34165 0.34212 0.34546 0.35803 0.36119 0.36192 0.36230 0.36303 0.36397 0.36405 0.36490 0.36696 0.38444 0.39579 0.45977 0.48140 0.50752 0.51003 0.55619 0.56485 0.59331 0.65862 0.87879 RFO step: Lambda=-1.23423668D-07. 1 2 0.00107645 0.00000069 0.00000114 0.00000108 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 R41 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 A74 A75 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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.41197 2.60738 2.81085 2.89352 2.87308 2.84335 2.69711 2.77978 2.91691 2.09790 2.08972 2.91186 2.10206 2.09679 2.91065 2.09096 2.09467 2.08993 2.09430 2.78460 2.75112 2.87622 2.10553 2.09276 2.81512 2.65452 2.79193 2.63857 2.59132 2.78349 2.80424 2.78586 2.05451 2.81669 2.05733 2.61217 2.06033 2.60658 2.05974 2.06323 2.06425 2.09652 2.08475 2.10130 2.16654 2.11499 2.00163 2.10503 2.13118 2.04648 1.98240 1.91289 1.90805 1.89139 1.90495 1.86016 1.98777 1.88980 1.90075 1.91151 1.93162 1.83578 1.92663 1.90887 1.91511 1.93692 1.90691 1.86848 1.90270 1.92298 1.91920 1.94123 1.90751 1.87004 2.10341 2.10853 2.07124 2.04410 1.89900 1.94016 1.85019 1.89244 1.82318 2.11445 2.33545 1.83233 2.15463 2.08058 2.04637 2.11093 2.31338 1.85888 2.10290 1.89925 2.28029 2.08100 1.89450 2.30762 1.92039 2.22614 2.13631 1.89806 2.18639 2.19870 1.86714 2.18710 2.22886 1.85893 2.19277 2.23147 1.90533 2.16576 2.21210 1.91434 2.16285 2.20600 3.12492 -0.00899 -0.05425 3.09503 0.20240 -2.97407 -2.90126 0.20546 -0.28190 1.83627 -2.41401 2.82201 -1.34300 0.68991 -0.19629 1.93451 -2.36128 2.93807 -1.21432 0.77308 -0.25901 1.83733 -2.44745 2.88958 -1.29726 0.70114 -0.10924 3.03625 3.06558 -0.07211 -3.04675 0.14957 0.06108 -3.02578 0.85694 2.99283 -1.24565 -1.27321 0.86269 2.90739 2.99076 -1.15653 0.88817 0.75491 2.88976 -1.33601 -1.36388 0.77098 2.82839 2.90316 -1.24517 0.81224 -1.09050 3.06887 1.00763 3.07334 0.94952 -1.11171 1.01699 -1.10682 3.11513 3.04156 -0.16134 -0.10386 2.97643 0.04382 -3.09752 -3.09394 0.04791 -2.86149 0.33870 1.29973 -1.78327 -0.64945 2.55074 -0.01952 -3.12397 3.08120 -0.02325 3.10699 -0.00664 0.01387 -3.09975 0.00026 3.13086 -3.14153 -0.01093 -3.13319 0.01693 0.00863 -3.12444 -0.01155 -3.13907 3.08370 -0.04383 0.02421 -3.13072 -3.07519 0.05307 0.00896 -3.13852 3.13760 -0.00988 0.00083 -3.14015 3.11616 -0.02483 -0.00324 3.14019 3.12975 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-0.00039 0.00036 0.00026 0.00035 0.00025 0.00087 0.00054 0.00037 0.00004 2.41188 2.60737 2.81078 2.89346 2.87304 2.84331 2.69702 2.77985 2.91683 2.09785 2.08972 2.91184 2.10196 2.09684 2.91062 2.09090 2.09467 2.08987 2.09427 2.78463 2.75114 2.87603 2.10565 2.09267 2.81502 2.65454 2.79178 2.63852 2.59122 2.78344 2.80421 2.78569 2.05448 2.81656 2.05730 2.61209 2.06028 2.60648 2.05971 2.06321 2.06422 2.09661 2.08467 2.10128 2.16662 2.11498 2.00155 2.10497 2.13124 2.04650 1.98237 1.91298 1.90799 1.89157 1.90473 1.86021 1.98780 1.89004 1.90052 1.91168 1.93143 1.83576 1.92664 1.90902 1.91499 1.93695 1.90686 1.86847 1.90270 1.92305 1.91916 1.94120 1.90752 1.87003 2.10342 2.10855 2.07121 2.04412 1.89898 1.94016 1.85009 1.89254 1.82316 2.11435 2.33568 1.83221 2.15452 2.08063 2.04644 2.11089 2.31344 1.85886 2.10300 1.89936 2.28012 2.08101 1.89453 2.30758 1.92044 2.22617 2.13623 1.89807 2.18638 2.19870 1.86706 2.18704 2.22900 1.85890 2.19276 2.23151 1.90538 2.16563 2.21217 1.91436 2.16279 2.20603 3.12379 -0.00974 -0.05532 3.09434 0.20237 -2.97365 -2.90135 0.20582 -0.28150 1.83695 -2.41325 2.82248 -1.34226 0.69073 -0.19515 1.93607 -2.35974 2.93885 -1.21312 0.77426 -0.25815 1.83806 -2.44676 2.89079 -1.29618 0.70218 -0.10857 3.03690 3.06582 -0.07189 -3.04778 0.14806 0.06048 -3.02686 0.85709 2.99312 -1.24536 -1.27328 0.86275 2.90746 2.99064 -1.15651 0.88820 0.75436 2.88922 -1.33655 -1.36489 0.76997 2.82739 2.90218 -1.24615 0.81127 -1.09055 3.06875 1.00754 3.07308 0.94920 -1.11201 1.01676 -1.10713 3.11485 3.04092 -0.16187 -0.10447 2.97593 0.04406 -3.09732 -3.09373 0.04808 -2.86160 0.33850 1.29971 -1.78339 -0.64945 2.55064 -0.01899 -3.12418 3.08210 -0.02310 3.10747 -0.00645 0.01393 -3.09998 -0.00006 3.13072 3.14137 -0.01104 -3.13253 0.01732 0.00926 -3.12408 -0.01161 -3.13936 3.08457 -0.04318 0.02389 -3.13103 -3.07637 0.05190 0.00847 -3.13853 3.13732 -0.00968 0.00056 -3.14033 3.11616 -0.02472 -0.00422 3.13953 3.12904 -0.01039 -0.01509 3.12577 3.14025 -0.00208 -0.00277 3.13660 -3.13880 0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000018 0.004507 0.001076 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.342642e-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 R41 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 12 3 4 5 6 10 9 11 7 22 23 8 24 25 8 26 27 28 29 12 13 12 30 31 14 16 15 17 15 18 19 20 32 21 33 20 34 21 35 36 37 1.2764 1.3798 1.4874 1.5312 1.5204 1.5046 1.4273 1.471 1.5436 1.1102 1.1058 1.5409 1.1124 1.1096 1.5403 1.1065 1.1085 1.1059 1.1083 1.4735 1.4558 1.522 1.1142 1.1074 1.4897 1.4047 1.4774 1.3963 1.3713 1.473 1.4839 1.4742 1.0872 1.4905 1.0887 1.3823 1.0903 1.3793 1.09 1.0918 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A74 A75 3 3 4 2 2 6 2 2 9 2 2 2 7 7 22 3 3 3 8 8 24 5 5 5 8 8 26 6 6 6 7 7 28 4 4 12 3 3 3 12 12 30 4 4 14 1 1 9 9 9 15 11 11 15 13 13 14 11 11 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 2 2 2 3 3 3 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 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 5 5 6 10 10 9 11 11 7 22 23 22 23 23 8 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 12 13 13 12 30 31 30 31 31 14 16 16 9 10 10 15 17 17 15 18 18 14 19 19 20 32 32 21 33 33 20 34 34 21 35 35 18 36 36 19 37 37 120.1216 119.4476 120.3955 124.1335 121.1802 114.685 120.6094 122.1076 117.2544 113.5832 109.6004 109.3233 108.3687 109.1455 106.5794 113.8907 108.2778 108.905 109.5212 110.6737 105.1825 110.3876 109.3703 109.7279 110.9773 109.258 107.0558 109.0168 110.1786 109.9619 111.2241 109.2925 107.1456 120.5166 120.8099 118.6731 117.1182 108.8046 111.1632 106.0078 108.4285 104.4604 121.1492 133.8114 104.9846 123.4513 119.2086 117.2486 120.9474 132.5467 106.5059 120.4874 108.8192 130.6509 119.2323 108.547 132.2168 110.0303 127.5487 122.4013 108.7509 125.2712 125.976 106.9794 125.3115 127.7041 106.509 125.6363 127.8537 109.1674 124.0886 126.7439 109.6835 123.922 126.3943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 4 4 5 5 3 3 5 5 3 3 3 4 4 4 2 2 2 10 10 10 2 2 2 6 6 6 2 2 11 11 2 2 9 9 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 4 4 13 13 4 4 12 12 3 3 30 30 31 31 4 4 16 16 4 4 14 14 9 9 17 17 9 9 15 15 11 11 18 18 11 11 15 15 13 13 14 14 11 11 32 32 13 13 33 33 14 14 34 34 15 15 35 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 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 6 10 6 10 9 11 9 11 7 22 23 7 22 23 8 24 25 8 24 25 12 30 31 12 30 31 12 13 12 13 14 16 14 16 8 26 27 8 26 27 8 26 27 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 1 10 1 10 15 17 15 17 1 9 1 9 1 9 15 18 15 18 20 32 20 32 14 19 14 19 21 33 21 33 13 19 13 19 20 34 20 34 21 35 21 35 18 36 18 36 19 37 19 37 16 36 16 36 17 37 17 179.0447 -0.515 -3.1081 177.3322 11.5965 -170.4015 -166.2301 11.7718 -16.1518 105.2106 -138.3123 161.6895 -76.9482 39.5289 -11.2464 110.8394 -135.2913 168.339 -69.5751 44.2941 -14.8402 105.2715 -140.2285 165.5609 -74.3274 40.1726 -6.2593 173.9646 175.6446 -4.1316 -174.5659 8.5698 3.4997 -173.3646 49.0989 171.4768 -71.3706 -72.9494 49.4285 166.5812 171.3579 -66.2642 50.8885 43.2533 165.5713 -76.5475 -78.1443 44.1736 162.0548 166.339 -71.343 46.5382 -62.4811 175.8332 57.7331 176.0894 54.4037 -63.6964 58.2695 -63.4162 178.4837 174.2683 -9.2442 -5.9508 170.5367 2.5107 -177.4748 -177.2695 2.745 -163.9511 19.4063 74.469 -102.1736 -37.211 146.1464 -1.1186 -178.9904 176.5395 -1.3323 178.0172 -0.3802 0.7949 -177.6025 0.0149 179.3851 180.0037 -0.626 -179.5186 0.9701 0.4944 -179.017 -0.6617 -179.8555 176.6828 -2.511 1.3872 -179.3768 -176.1953 3.0406 0.5134 -179.8242 179.7713 -0.5662 0.0474 -179.9175 178.5426 -1.4224 -0.1856 179.9196 179.3215 -0.5733 -0.8852 179.0786 179.9028 -0.1334 -0.2085 179.683 -179.8611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.21339999999987 AuxInfo=1/0/N:8,7,20,21,6,5,18,19,16,17,10,3,2,14,15,11,13,12,4,9,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:37O1C3C3C3CCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s6s7;s4;s3;s4;s1s9s10;s9;s11;s13s14;s11;s13;s14;s15;s16s18;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.974286 0.000000 3.542553 1.352274 0.000000 3.561840 1.484898 2.466368 0.000000 5.399849 1.513617 2.482287 2.588432 0.000000 4.698726 2.525787 1.511886 3.888074 2.946291 0.000000 6.052657 2.557684 2.851320 3.910374 1.530138 2.498731 0.000000 6.002952 2.909724 2.552385 4.389404 2.499069 1.524889 1.518834 0.000000 2.384659 2.459428 2.864950 1.369226 3.804941 4.369139 4.940200 5.232574 0.000000 2.381566 2.494119 1.497882 2.905132 3.882325 2.528717 4.322357 3.893046 2.567426 0.000000 4.781105 2.647944 3.844881 1.488487 3.128091 5.158726 4.635806 5.358721 2.412481 4.366395 0.000000 1.229459 2.805654 2.467282 2.463769 4.278432 3.792723 5.033381 4.998795 1.495008 1.507961 3.802115 0.000000 2.935138 3.815948 4.321939 2.460612 5.021100 5.828034 6.271731 6.662116 1.460986 3.871779 2.749329 2.568157 0.000000 5.110290 4.000512 5.074181 2.614275 4.585061 6.482659 6.077570 6.804177 2.888970 5.284694 1.476547 4.382282 2.402358 0.000000 4.386159 4.438727 5.260591 2.955171 5.342313 6.754868 6.754611 7.343922 2.567901 5.097941 2.425704 3.927650 1.463088 1.333881 0.000000 6.076732 3.278238 4.583134 2.596921 3.151590 5.673781 4.644140 5.513587 3.723790 5.383694 1.348773 5.039134 4.063793 2.225185 3.481107 0.000000 2.987549 5.023117 5.319205 3.758540 6.302057 6.788849 7.476282 7.776829 2.567796 4.558061 4.070946 3.141501 1.346716 3.477293 2.228873 5.356976 0.000000 6.547167 5.029868 6.224457 3.809963 5.274229 7.539052 6.779811 7.633710 4.300902 6.603677 2.387654 5.795418 3.802153 1.438743 2.520966 2.291039 4.749031 0.000000 5.102895 5.843143 6.576172 4.364389 6.776163 8.084000 8.175449 8.750472 3.764645 6.223963 3.830091 4.928680 2.371844 2.534065 1.439111 4.757897 2.293377 3.237153 0.000000 7.010111 4.682458 5.970967 3.777775 4.576348 7.117587 6.041190 6.961085 4.650097 6.632952 2.307021 6.089826 4.554672 2.215575 3.525456 1.456412 5.689323 1.340718 4.483778 0.000000 4.430911 6.102911 6.586178 4.700759 7.239364 8.084428 8.529828 8.957198 3.739596 5.947028 4.574413 4.554228 2.295330 3.532471 2.218009 5.695329 1.457042 4.482421 1.342669 5.652543 0.000000 6.093895 2.132933 3.077427 2.986422 1.096208 3.470113 2.135977 2.815744 4.297309 4.435652 3.204255 4.904005 5.415628 4.657858 5.566019 2.889459 6.731461 5.151307 6.996627 4.278687 7.572617 0.000000 5.678805 2.156588 3.288091 2.756177 1.096151 3.868569 2.129212 3.424086 3.968278 4.560447 2.948866 4.647980 4.997508 4.286699 5.128704 2.843706 6.286713 4.841586 6.522838 4.131363 7.090984 1.778809 0.000000 4.644572 3.164077 2.127165 4.445176 3.572631 1.097620 2.897390 2.147046 4.746587 2.813786 5.781702 3.960630 6.183861 7.044370 7.210391 6.383344 7.040638 8.160656 8.489334 7.809443 8.386697 4.291933 4.312402 0.000000 5.023129 3.286409 2.146468 4.526101 3.818424 1.096688 3.423884 2.142957 4.885364 2.712278 5.801690 4.172394 6.304990 7.080476 7.288963 6.329670 7.178881 8.153368 8.573974 7.755045 8.501455 4.127992 4.820094 1.763389 0.000000 7.122913 3.482632 3.902085 4.732866 2.161230 3.454205 1.095840 2.157107 5.872649 5.388855 5.212626 6.085948 7.140230 6.649266 7.469619 4.946232 8.390748 7.158208 8.895676 6.256341 9.362588 2.390159 2.507729 3.850264 4.263432 0.000000 5.865211 2.921785 3.095255 4.176548 2.166008 2.750301 1.097368 2.155420 5.032659 4.418773 4.994272 4.997894 6.343867 6.349204 6.911056 5.152313 7.471047 7.126569 8.284187 6.502491 8.556522 3.041917 2.392595 2.727491 3.791888 1.763517 0.000000 6.756542 3.948394 3.467802 5.433269 3.457701 2.158719 2.159921 1.095658 6.216903 4.678983 6.416005 5.849745 7.660528 7.860469 8.385674 6.537445 8.735309 8.678594 9.784809 7.974327 9.952224 3.783012 4.261876 2.368737 2.570259 2.482179 2.497444 0.000000 6.502005 3.195065 2.968798 4.577069 2.741643 2.158419 2.151709 1.097387 5.512760 4.263117 5.394576 5.411337 6.892288 6.845203 7.471545 5.402185 8.043092 7.573797 8.883534 6.817402 9.163750 2.616391 3.761311 3.034693 2.368844 2.488151 3.061956 1.761585 0.000000 2.924005 3.078297 2.152298 3.370822 4.443475 2.999286 4.945288 4.309628 3.024887 1.094448 4.703715 2.141162 4.164932 5.553379 5.344571 5.674847 4.766209 6.834019 6.406043 6.875179 6.106048 4.768286 5.229442 3.488478 2.805292 5.951427 5.222922 5.105605 4.432620 0.000000 2.497546 3.306759 2.133303 3.859503 4.546259 2.619000 4.675676 4.117679 3.432782 1.096641 5.344091 2.109114 4.665965 6.243824 5.977276 6.360916 5.181697 7.586249 7.031032 7.627239 6.621704 5.209911 5.201981 2.497404 2.724845 5.756908 4.585186 4.690441 4.652443 1.780017 0.000000 6.596057 3.224256 4.509488 3.036749 2.657556 5.357081 4.029724 4.930355 4.333581 5.549184 2.188919 5.477066 4.925977 3.287108 4.504471 1.076008 6.254052 3.292560 5.816464 2.209017 6.705526 2.146010 2.433366 6.119231 6.014630 4.153742 4.674120 5.903210 4.730697 5.838376 6.485632 0.000000 2.507504 5.406686 5.443165 4.332234 6.786387 6.828453 7.818272 7.973506 2.999421 4.433941 4.912984 3.042744 2.181159 4.492354 3.288696 6.238697 1.077844 5.804193 3.305528 6.691094 2.227712 7.288455 6.862731 6.972450 7.135508 8.800668 7.746562 8.868334 8.298286 4.616483 4.871782 7.067040 0.000000 7.258066 6.077003 7.243386 4.802297 6.343828 8.587117 7.842924 8.709250 5.130827 7.527597 3.430018 6.616633 4.389788 2.257102 2.962012 3.339306 5.110290 1.076686 3.195423 2.169585 4.531251 6.216153 5.872100 9.190791 9.187640 8.203810 8.161167 9.753748 8.644276 7.728748 8.499495 4.297409 6.187719 0.000000 6.176406 6.681178 7.511034 5.199047 7.481710 9.009352 8.924905 9.579112 4.755890 7.244977 4.424102 5.980882 3.413928 2.982802 2.256849 5.123743 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0.81363 0.74771 0.52435 0.91480 0.92549 0.76012 -0.12100 -0.15956 0.20248 1.17420 0.81414 0.72278 0.63452 0.88942 0.89344 0.91802 0.09947 0.16048 0.20458 1.17422 0.81415 0.72447 0.63260 0.87315 0.89942 0.92580 0.10703 0.14872 0.23537 1.17424 0.81421 0.72142 0.62782 0.86760 0.91519 0.89893 0.08173 0.19123 0.15386 1.17424 0.81424 0.72357 0.60914 0.90841 0.87120 0.90392 0.18496 0.07274 0.16207 1.17425 0.81371 0.74216 0.49125 0.90320 0.92342 0.81089 -0.02969 -0.07821 0.23463 1.17415 0.81406 0.72514 0.67869 0.89646 0.91458 0.92581 0.13288 0.15819 0.25044 1.17426 0.81371 0.74704 0.42401 0.89588 0.93357 0.80787 -0.08681 -0.06534 0.21863 1.17454 0.81367 0.78797 0.33346 0.89711 0.87614 0.72002 0.14837 0.11044 0.13042 1.17423 0.81369 0.74959 0.40105 0.91698 0.92247 0.81313 -0.13524 -0.09085 0.22063 1.17434 0.81356 0.76119 0.46113 0.91661 0.96028 0.74694 -0.04035 -0.10278 0.21300 1.17436 0.81351 0.76516 0.46898 0.92923 0.96371 0.72682 -0.15834 -0.00053 0.20833 1.17436 0.81387 0.75534 0.60005 0.94497 0.94044 0.74160 0.16172 0.06275 0.23257 1.17437 0.81389 0.75573 0.59957 0.90547 0.98500 0.73105 0.07265 0.20718 0.21585 1.17428 0.81400 0.75006 0.52256 0.96268 0.91018 0.78526 0.17741 0.09760 0.23574 1.17426 0.81403 0.74836 0.51186 0.92106 0.94352 0.79860 0.14793 0.12747 0.24717 1.17439 0.81402 0.75883 0.52075 0.90873 0.95919 0.75460 -0.01957 0.16466 0.23997 1.17442 0.81402 0.76226 0.51514 0.92945 0.94518 0.73931 0.09981 0.02600 0.23816 0.51964 0.27433 0.51762 0.24126 0.51602 0.25825 0.51755 0.25105 0.51940 0.26654 0.51788 0.27004 0.51983 0.26048 0.51845 0.27307 0.50661 0.22603 0.50947 0.23175 0.52452 0.20849 0.51683 0.18211 0.51806 0.21152 0.51847 0.21515 0.52100 0.22846 0.52094 0.22788 1.3595 3.2510 -1.1887 3.7189 -101.1450 -121.8460 -124.5802 -1.2053 -0.6870 3.9668 14.7121 -5.9889 -8.7232 -1.2053 -0.6870 3.9668 -54.9969 59.9643 -0.6095 -22.5382 -11.5910 2.1661 4.0851 -8.0041 -16.8503 2.7729 -4834.4025 -2573.3138 -236.6672 -29.1453 -1.5615 -8.6684 14.1390 -5.0852 -1.6399 -1176.2516 -950.9528 -490.7583 -4.8188 -4.7101 -9.2609 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 0 256.21339999999987 AuxInfo=1/0/N:8,7,20,21,6,5,18,19,16,17,10,3,2,14,15,11,13,12,4,9,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:37O1C3C3C3CCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s6s7;s4;s3;s4;s1s9s10;s9;s11;s13s14;s11;s13;s14;s15;s16s18;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.203610 0.000000 3.730340 1.379764 0.000000 3.697609 1.487439 2.485172 0.000000 5.712687 1.531186 2.515071 2.619490 0.000000 4.917259 2.563098 1.520370 3.918314 2.987418 0.000000 6.424103 2.572601 2.858655 3.938421 1.543560 2.508665 0.000000 6.261254 2.941329 2.565821 4.422941 2.532079 1.540888 1.540250 0.000000 2.423612 2.532085 2.917073 1.427250 3.916401 4.432239 5.051258 5.314708 0.000000 2.416954 2.513433 1.504635 2.905236 3.916772 2.546800 4.344053 3.913451 2.557664 0.000000 4.897683 2.588863 3.831579 1.470995 3.056280 5.146096 4.568864 5.330364 2.474621 4.366150 0.000000 1.276358 2.936200 2.582304 2.518781 4.454570 3.923807 5.236104 5.147290 1.473546 1.522031 3.840509 0.000000 2.886005 3.869435 4.372769 2.506985 5.107369 5.887549 6.357575 6.735544 1.455828 3.886247 2.848612 2.519799 0.000000 5.148857 3.950320 5.063235 2.578767 4.531615 6.476525 6.027318 6.787904 2.896213 5.278899 1.489696 4.367307 2.458030 0.000000 4.362810 4.432230 5.276457 2.947415 5.352501 6.779147 6.766826 7.369534 2.552331 5.102163 2.484426 3.884752 1.477424 1.371270 0.000000 6.256375 3.247806 4.604278 2.645378 3.040699 5.679515 4.534396 5.476591 3.845024 5.434540 1.404713 5.139513 4.217698 2.296634 3.596411 0.000000 2.874856 5.133496 5.423482 3.857909 6.443639 6.898674 7.617842 7.903133 2.611139 4.626443 4.221379 3.118699 1.396273 3.591509 2.303160 5.562925 0.000000 6.620550 4.991525 6.235107 3.803713 5.203236 7.548742 6.710811 7.619104 4.345069 6.630733 2.409244 5.816698 3.886455 1.472958 2.584881 2.328565 4.887636 0.000000 5.063791 5.886852 6.643728 4.405073 6.831095 8.159397 8.233947 8.825557 3.785620 6.281328 3.929118 4.912469 2.404077 2.610953 1.483938 4.906317 2.347177 3.328346 0.000000 7.159401 4.662320 6.003258 3.815370 4.490733 7.139211 5.951910 6.942818 4.753409 6.691908 2.359053 6.171404 4.696515 2.295548 3.639716 1.474216 5.884470 1.382301 4.624615 0.000000 4.361340 6.201471 6.697001 4.789184 7.358034 8.202912 8.652220 9.082376 3.787951 6.038859 4.717488 4.553784 2.347179 3.645737 2.295203 5.890255 1.490526 4.612242 1.379343 5.835817 0.000000 6.306013 2.171970 3.140559 3.031363 1.110161 3.545215 2.166807 2.864837 4.392130 4.488227 3.170363 5.029697 5.498877 4.631153 5.588338 2.820953 6.867603 5.109061 7.059585 4.226041 7.691186 0.000000 6.073509 2.165175 3.322366 2.773198 1.105835 3.919028 2.173725 3.482155 4.094338 4.598065 2.819186 4.859260 5.082210 4.178900 5.109701 2.622927 6.427649 4.689728 6.544165 3.942971 7.190992 1.776495 0.000000 5.010926 3.204079 2.147019 4.477637 3.610275 1.112364 2.902077 2.181100 4.837492 2.866169 5.750998 4.174846 6.257054 7.020796 7.230470 6.355400 7.167454 8.141681 8.560864 7.794648 8.512653 4.363136 4.358091 0.000000 5.046378 3.339834 2.153099 4.562690 3.895148 1.109576 3.473165 2.193791 4.902745 2.684753 5.831756 4.189830 6.335077 7.108390 7.318867 6.408625 7.244393 8.218750 8.650772 7.850786 8.597381 4.253633 4.899656 1.764936 0.000000 7.500977 3.510342 3.928412 4.774766 2.177117 3.484092 1.106487 2.194751 5.996205 5.425797 5.155309 6.293954 7.238897 6.606592 7.492003 4.825695 8.544178 7.085638 8.960654 6.151880 9.493094 2.424559 2.543749 3.863510 4.345742 0.000000 6.331463 2.919757 3.070656 4.188860 2.183191 2.722486 1.108451 2.174222 5.146416 4.417365 4.902378 5.236788 6.421964 6.272969 6.904603 5.014914 7.604902 7.027342 8.323407 6.382428 8.665449 3.078831 2.450512 2.681375 3.789809 1.781135 0.000000 7.078971 3.999125 3.499573 5.486336 3.503398 2.184746 2.197457 1.105941 6.326894 4.723850 6.397657 6.041214 7.759105 7.856278 8.430446 6.495660 8.888466 8.667887 9.880173 7.950136 10.102498 3.831467 4.341298 2.424545 2.611686 2.520046 2.551647 0.000000 6.605407 3.191938 2.961397 4.571631 2.746896 2.183706 2.174523 1.108256 5.530015 4.247933 5.350055 5.458097 6.912437 6.808282 7.460666 5.368871 8.113079 7.550748 8.920077 6.802744 9.240016 2.636319 3.789557 3.083937 2.452686 2.550573 3.088616 1.781570 0.000000 2.786077 3.131863 2.141531 3.481375 4.475687 2.911580 4.911017 4.221474 3.118451 1.114200 4.851063 2.119751 4.330253 5.724712 5.528017 5.864171 4.983774 7.041751 6.652264 7.094872 6.372878 4.820384 5.285198 3.436880 2.638682 5.934316 5.169616 5.012064 4.309651 0.000000 2.589495 3.345468 2.166451 3.851059 4.613506 2.691325 4.743222 4.204403 3.404733 1.107443 5.321215 2.146787 4.635143 6.202207 5.936953 6.391879 5.187679 7.578217 7.033795 7.659811 6.652159 5.303142 5.263861 2.599714 2.739541 5.839757 4.616376 4.809941 4.716201 1.756164 0.000000 6.784779 3.189458 4.516563 3.092094 2.513694 5.341874 3.879829 4.865513 4.454739 5.586602 2.239797 5.581714 5.075231 3.362599 4.619754 1.087202 6.455798 3.353652 5.970338 2.252331 6.901996 2.057753 2.171682 6.062670 6.086766 3.988561 4.498257 5.824629 4.687189 5.986921 6.511295 0.000000 2.309147 5.494859 5.516879 4.407324 6.908934 6.905460 7.939572 8.069489 3.014999 4.472650 5.037614 2.987867 2.211423 4.593909 3.360194 6.421578 1.088691 5.939176 3.388745 6.873612 2.305089 7.401380 6.996454 7.078251 7.148897 8.934077 7.866169 8.993926 8.332173 4.781637 4.846589 7.239944 0.000000 7.296396 6.046580 7.259074 4.795679 6.288238 8.604814 7.788594 8.707259 5.157860 7.554355 3.458940 6.618721 4.446863 2.283602 3.000695 3.391486 5.214450 1.090278 3.248004 2.223261 4.621197 6.188423 5.739447 9.178214 9.259073 8.146999 8.074626 9.756249 8.634185 7.946228 8.485718 4.378079 6.300035 0.000000 6.153746 6.706713 7.570755 5.226478 7.506098 9.075508 8.953370 9.636749 4.779320 7.305706 4.502332 5.972517 3.454110 3.043183 2.296710 5.242963 3.410229 3.271590 1.089969 4.649698 2.221663 7.658419 7.125173 9.504313 9.597989 9.597424 9.068011 10.699966 9.692304 7.666968 8.085215 6.329257 4.418994 2.835702 0.000000 8.239618 5.517896 6.875931 4.821679 5.111388 7.901877 6.480082 7.530244 5.827160 7.668512 3.396608 7.228047 5.782258 3.360648 4.676767 2.273681 6.946689 2.215529 5.542578 1.091816 6.810981 4.717253 4.517797 8.579262 8.622072 6.504965 6.958588 8.486860 7.327149 8.047155 8.637623 2.668855 7.949489 2.702293 5.419670 0.000000 5.005290 7.253245 7.676579 5.861687 8.436657 9.167208 9.707941 10.107501 4.795008 6.909051 5.805495 5.401763 3.385836 4.687105 3.361225 6.954960 2.287393 5.537345 2.209939 6.815826 1.092355 8.779708 8.266373 9.434822 9.519284 10.564525 9.688287 11.113858 10.276255 7.202455 7.441890 7.978428 2.739809 5.399507 2.696402 7.750447 0.000000 0.5015711 0.2645418 0.1761275 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= 237 237 237 237 237 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11309 LenP2D= 37003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.80D-05 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 237 237 237 237 237 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -845.384752121021 -845.415947498935 -0.031195377914 -844.402168992319 1.013778506616 -845.625495281069 -1.223326288750 -845.569303459077 0.056191821992 -845.654060109224 -0.084756650147 -845.725588878067 -0.071528768843 -845.725865007860 -0.000276129793 -845.727344312428 -0.001479304568 -845.727412588651 -0.000068276223 -845.727418000844 -0.000005412193 -845.727421070346 -0.000003069502 -845.727422359029 -0.000001288683 -845.727421411679 0.000000947350 -845.727624446119 -0.000203034441 -845.727631622703 -0.000007176583 -845.727630115918 0.000001506785 -845.727631829671 -0.000001713754 -845.727631843699 -0.000000014028 -845.727631844745 -0.000000001046 -845.727631844785 -0.000000000040 -845.727631844962 -0.000000000177 -845.727631844973 -0.000000000011 -845.727631844991 -0.000000000017 -845.727631845 24 8.430293052844e+02 -5.087298997055e+03 1.838328302191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.34861032e-01 1.27905409e+00 -4.67660196e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019297919 -0.050433499 0.019773953 -0.011405974 0.019431836 0.004878413 0.017712092 -0.009543479 -0.007881676 -0.002547239 0.028635391 -0.000758656 0.002282999 0.003277406 0.002096666 -0.001564099 0.003939104 0.000344343 -0.001024928 0.000476750 -0.000228266 0.005153009 0.000440228 -0.001334552 -0.011483079 -0.028180697 -0.005032088 -0.001075674 0.009039994 0.015364529 0.015380819 -0.032220030 0.002203830 -0.004485762 0.034140975 -0.018094335 0.029847899 0.011998139 0.000973526 0.009709117 -0.002138597 0.002676498 0.007253947 -0.004541360 0.001644813 0.020861037 0.039606492 -0.002602558 -0.011056766 -0.044664671 0.000868485 -0.025114622 -0.006012941 0.001601316 -0.017489752 0.021987367 -0.000211190 0.016060504 0.034056664 -0.004261480 -0.016946295 -0.029182762 -0.000072147 -0.001939687 0.008283737 -0.004347205 -0.007442543 0.004053437 0.001395078 0.002831390 -0.007226914 0.004796136 0.001129796 -0.007062940 -0.005312961 0.001977422 0.006609751 0.001801435 0.000245498 -0.003689693 0.006003433 0.007249382 -0.000941522 0.000490288 -0.000506796 0.003951138 -0.005824318 -0.001059850 -0.002097366 -0.009514608 0.003316309 -0.006379635 -0.002406833 0.010092620 0.002093093 -0.000330415 0.005819069 -0.007474376 0.001326391 -0.009004741 -0.000232726 0.000599535 -0.006152805 0.006660162 0.000116144 0.000262564 0.009976697 -0.000996892 -0.007586944 -0.006635154 0.000255370 0.050433499 0.013387061 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -845.756617506223 -845.756629793441 -0.000012287218 -845.756628395788 0.000001397653 -845.756629724540 -0.000001328752 -845.756629854174 -0.000000129634 -845.756629872110 -0.000000017936 -845.756629873422 -0.000000001312 -845.756629873504 -0.000000000081 -845.756629873557 -0.000000000053 -845.756629873531 0.000000000026 -845.756629874 10 8.414381243884e+02 -5.045355553514e+03 1.818304753476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.729488 -9.969756 -9.935836 -9.933121 -9.931055 -9.923571 -9.921774 -9.919793 -9.918497 -9.917518 -9.915625 -9.913472 -9.912619 -9.908050 -9.907424 -9.906954 -9.906280 -9.904632 -9.903202 -9.899244 -9.898529 -0.923197 -0.821382 -0.788934 -0.783286 -0.739759 -0.711211 -0.693440 -0.678239 -0.661693 -0.640469 -0.633448 -0.602147 -0.571620 -0.560686 -0.546325 -0.523883 -0.509907 -0.491605 -0.476372 -0.463625 -0.456611 -0.437302 -0.417439 -0.411714 -0.408196 -0.402597 -0.388426 -0.380423 -0.375466 -0.367061 -0.360902 -0.356601 -0.349161 -0.346060 -0.341424 -0.338054 -0.332909 -0.331693 -0.323415 -0.320739 -0.308878 -0.301641 -0.291210 -0.279343 -0.277245 -0.275859 -0.233762 -0.219092 -0.210298 -0.183312 -0.167344 -0.147712 -0.087330 -0.027963 -0.002240 0.010674 0.034527 0.053743 0.075185 0.085164 0.095535 0.098808 0.105487 0.112310 0.117418 0.123753 0.131310 0.132201 0.134233 0.143501 0.148663 0.150454 0.153507 0.161228 0.162658 0.169586 0.176717 0.178966 0.187790 0.189630 0.194092 0.202521 0.205092 0.210685 0.214795 0.225663 0.231886 0.240753 0.247853 0.250668 0.258069 0.262370 0.266033 0.275668 0.282209 0.287500 0.290763 0.295009 0.302659 0.305138 0.309487 0.317090 0.319538 0.327842 0.331077 0.334228 0.336949 0.345694 0.349747 0.353526 0.364677 0.365988 0.375642 0.381334 0.384680 0.389674 0.393555 0.396576 0.401961 0.411259 0.421218 0.424924 0.426611 0.432940 0.438506 0.442188 0.454390 0.468380 0.471792 0.482777 0.483143 0.500741 0.506967 0.513099 0.518275 0.532081 0.536949 0.554969 0.564440 0.568608 0.581486 0.590957 0.598543 0.603692 0.616214 0.628916 0.637724 0.640263 0.646539 0.669019 0.684314 0.697704 0.713102 0.731804 0.751850 0.771282 0.815071 0.833398 0.849085 0.854107 0.870749 0.890788 0.891619 0.919887 0.923163 0.940879 0.955327 0.963850 0.977868 0.982391 0.996022 0.996233 1.020617 1.023097 1.069518 1.100593 1.103732 1.107663 1.118491 1.127706 1.142559 1.145167 1.161790 1.176802 1.182356 1.189222 1.191158 1.221741 1.240257 1.280522 1.296004 1.309946 1.324290 1.347696 1.378895 1.419453 1.428020 1.468452 1.506773 1.732917 22.284000 22.466347 22.474467 22.511386 22.550554 22.575105 22.589814 22.615898 22.621481 22.642514 22.665697 22.682705 22.683307 22.703680 22.709814 22.741736 22.767553 22.776913 22.815641 22.834428 41.583579 29.117185 15.955047 15.954364 15.951457 15.951904 15.954057 15.953270 15.954269 15.955418 15.954223 15.954697 15.955924 15.952654 15.951693 15.954934 15.955086 15.956678 15.953526 15.956413 15.958096 15.957679 2.586468 1.477741 1.475107 1.444002 1.462024 1.449469 1.528584 1.629171 1.613788 1.614374 1.616649 1.605630 1.503549 1.458496 1.436228 1.447480 1.360417 1.311377 1.331814 1.411240 1.280836 1.213393 1.033683 1.289074 1.402397 1.114392 0.971691 1.392899 1.436329 0.957478 1.338593 1.399237 1.367750 1.248755 1.655792 1.384405 1.408534 1.516944 1.319066 1.343782 1.260832 1.502860 1.172476 1.385430 1.551871 1.373258 1.160992 1.319827 1.222418 2.326320 1.395569 1.310087 1.620482 1.655014 1.488615 1.625060 1.552916 1.601471 1.118764 1.084392 1.137706 1.139702 1.061190 1.250522 1.221720 1.142818 1.617362 1.250553 1.146267 1.172132 1.212813 1.294148 1.501068 1.343228 1.495757 1.319201 1.238410 1.509700 1.306801 1.267621 1.393358 1.478662 1.507137 1.638746 1.529144 1.340503 1.267553 1.273918 1.616916 1.485414 1.559040 1.350557 1.471704 1.488694 1.442127 1.482054 1.531534 1.384137 1.528904 1.667231 1.968354 1.519393 1.633301 1.782525 1.361512 1.591654 1.470867 1.854344 1.835635 1.944011 1.641364 1.542480 1.761467 1.667597 2.038600 1.852116 2.180006 1.888073 1.959507 2.001384 1.966725 1.904057 2.257478 2.212231 1.536777 2.051886 1.867043 1.927275 1.620395 1.734070 2.447757 1.949831 2.216588 2.065390 2.106447 2.351907 2.237624 1.844737 2.224325 2.347923 2.233569 2.632375 2.584634 2.448246 2.043522 2.635343 2.490296 2.410935 2.743308 2.098907 2.357833 2.616486 2.721855 2.362062 2.141419 2.236251 2.184892 2.367443 2.392847 2.517981 2.808312 2.705086 2.584253 2.897080 2.679696 2.876818 2.895846 2.947430 2.977051 2.826705 2.766674 2.816163 2.719519 2.796131 2.719628 2.842625 2.701765 2.740837 2.655012 2.630296 2.684033 2.637691 2.920465 3.088693 2.703723 3.007429 2.667618 3.191442 3.088156 3.120959 2.841108 3.090727 2.837536 2.895358 2.805493 2.889096 2.875681 2.881696 2.897773 5.186268 57.415634 57.407632 57.403912 57.415314 57.416808 57.412714 57.408230 57.408904 57.402460 57.402696 57.410434 57.388350 57.383426 57.386428 57.384662 57.399327 57.393662 57.402250 57.400065 57.387371 105.843056 8.414381243884D+02 PT6552S Fri Sep 1 01:29:50 2017 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 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.194998 0.083884 0.282431 0.217639 -0.511041 -0.534924 -0.446217 -0.424491 0.014383 -0.670420 0.137182 0.007852 0.214316 0.096083 0.108771 -0.427684 -0.460739 -0.429780 -0.434272 -0.275571 -0.243726 0.206026 0.241118 0.225732 0.231398 0.214062 0.212078 0.219694 0.208481 0.267366 0.258780 0.266990 0.301062 0.270427 0.266386 0.250539 0.251180 0.00000 -9.92357 -9.92177 -9.91979 -9.91850 -9.91752 -9.91562 -9.91347 -9.91262 -9.90805 -9.90742 -9.90695 -9.90628 -9.90463 -9.90320 -9.89924 -9.89853 -0.92320 -0.82138 -0.78893 -0.78329 -0.73976 -0.71121 -0.69344 -0.67824 -0.66169 -0.64047 -0.63345 -0.60215 -0.57162 -0.56069 -0.54632 -0.52388 -0.50991 -0.49160 -0.47637 -0.46363 -0.45661 -0.43730 -0.41744 -0.41171 -0.40820 -0.40260 -0.38843 -0.38042 -0.37547 -0.36706 -0.36090 -0.35660 -0.34916 -0.34606 -0.34142 -0.33805 -0.33291 -0.33169 -0.32342 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155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.72949 -9.96976 -9.93584 -9.93312 -9.93106 -9.92357 -9.92177 -9.91979 -9.91850 -9.91752 -9.91562 -9.91347 -9.91262 -9.90805 -9.90742 -9.90695 -9.90628 -9.90463 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34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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31 32 33 34 35 36 37 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.246706 0.079841 0.294471 0.254051 -0.507102 -0.523211 -0.438202 -0.414965 0.066841 -0.676448 0.081280 -0.002547 0.152854 0.084550 0.088855 -0.376571 -0.410597 -0.404234 -0.407233 -0.288227 -0.250587 0.203878 0.240489 0.223337 0.228700 0.209774 0.206816 0.214346 0.205082 0.260055 0.262672 0.267790 0.313922 0.261757 0.257432 0.244420 0.243417 0.00000 6.97747935e-01 1.54659369e+00 -1.08762813e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7735 3.9310 -0.2764 4.3214 -99.5272 -123.8986 -125.4815 -2.0978 -1.1676 0.3741 16.7752 -7.5961 -9.1791 -2.0978 -1.1676 0.3741 -49.8577 80.5477 6.3586 -17.5873 -13.5176 5.8467 6.4295 -8.9081 -0.6011 2.6964 -4856.1649 -2772.5024 -217.7792 -71.8272 -1.4070 -67.8832 -72.0577 5.8287 -43.6464 -1197.7614 -962.9067 -512.5448 -16.5442 -4.2780 -27.2920 0 -845.7566299 5.843E-9 2.542E-5 12.4719767,-5.6475382,-6.8244386,-1.5596269,-0.868117,0.2781577 C01 [X(C20H16O1)] 0.6977479 1.5465937 -0.1087628 @ 0.000020570 0.000044358 0.000000742 -0.000054277 -0.000030440 -0.000009677 0.000022058 -0.000023783 -0.000001111 0.000043569 -0.000018412 0.000035909 0.000007360 0.000001308 -0.000018359 -0.000007587 -0.000002301 0.000042531 -0.000008369 0.000031399 -0.000017249 0.000014513 -0.000009008 0.000001855 0.000011147 -0.000010916 -0.000007704 -0.000003620 0.000009223 0.000069018 -0.000035603 0.000013316 -0.000016187 0.000041382 0.000004752 -0.000025278 -0.000057658 0.000018787 -0.000020670 0.000021525 0.000007758 -0.000033578 0.000023646 -0.000009842 -0.000006060 -0.000078203 0.000017020 -0.000004349 -0.000028427 0.000048425 0.000046678 -0.000003874 0.000012734 0.000030486 0.000001900 -0.000051046 0.000044458 0.000021985 -0.000076488 0.000014441 0.000049955 0.000053399 -0.000044119 -0.000001202 -0.000015852 0.000017029 0.000017711 -0.000010669 0.000008199 -0.000002283 0.000013180 -0.000036776 -0.000002398 0.000015819 -0.000017072 -0.000002740 -0.000022817 0.000005959 -0.000006309 -0.000002992 -0.000001331 -0.000019191 0.000010896 -0.000006312 0.000000194 -0.000005061 0.000005687 -0.000005756 -0.000010578 -0.000036675 -0.000016201 0.000024431 -0.000022201 -0.000023409 -0.000003717 0.000007282 0.000006362 0.000012630 0.000002346 0.000015866 -0.000014335 -0.000014010 0.000014647 -0.000010744 0.000002518 0.000005900 -0.000012585 0.000016811 0.000016815 0.000002151 -0.000013234 256.21339999999987 AuxInfo=1/0/N:8,7,20,21,6,5,18,19,16,17,10,3,2,14,15,11,13,12,4,9,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:37O1C3C3C3CCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s6s7;s4;s3;s4;s1s9s10;s9;s11;s13s14;s11;s13;s14;s15;s16s18;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000154829 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C20H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.21339999999987 0 1 AuxInfo=1/0/N:8,7,20,21,6,5,18,19,16,17,10,3,2,14,15,11,13,12,4,9,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:37O1C3C3C3CCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s6s7;s4;s3;s4;s1s9s10;s9;s11;s13s14;s11;s13;s14;s15;s16s18;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25739.inp" -scrdir="/scratch/" chk=000154829-Freq.chk nprocshared=12 mem=21GB #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 000154829 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000191 0.000052 0.021520 0.005324 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.104666e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1539.8560326388 242 568 242 72 72 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 37 37 37 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 0 256.21339999999987 AuxInfo=1/0/N:8,7,20,21,6,5,18,19,16,17,10,3,2,14,15,11,13,12,4,9,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:37O1C3C3C3CCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s6s7;s4;s3;s4;s1s9s10;s9;s11;s13s14;s11;s13;s14;s15;s16s18;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.203610 0.000000 3.730340 1.379765 0.000000 3.697609 1.487439 2.485172 0.000000 5.712687 1.531186 2.515071 2.619490 0.000000 4.917259 2.563098 1.520371 3.918314 2.987418 0.000000 6.424103 2.572601 2.858655 3.938422 1.543560 2.508665 0.000000 6.261254 2.941329 2.565821 4.422941 2.532079 1.540887 1.540251 0.000000 2.423611 2.532086 2.917074 1.427251 3.916402 4.432240 5.051259 5.314708 0.000000 2.416955 2.513433 1.504635 2.905237 3.916772 2.546801 4.344053 3.913451 2.557664 0.000000 4.897683 2.588864 3.831579 1.470995 3.056281 5.146097 4.568864 5.330364 2.474621 4.366151 0.000000 1.276358 2.936200 2.582304 2.518782 4.454570 3.923807 5.236104 5.147290 1.473546 1.522031 3.840510 0.000000 2.886004 3.869434 4.372769 2.506984 5.107369 5.887549 6.357575 6.735543 1.455827 3.886246 2.848612 2.519799 0.000000 5.148857 3.950320 5.063236 2.578767 4.531616 6.476526 6.027318 6.787904 2.896214 5.278900 1.489696 4.367308 2.458030 0.000000 4.362809 4.432230 5.276457 2.947415 5.352502 6.779147 6.766826 7.369534 2.552331 5.102163 2.484426 3.884752 1.477423 1.371270 0.000000 6.256375 3.247807 4.604278 2.645378 3.040699 5.679515 4.534396 5.476591 3.845025 5.434541 1.404713 5.139513 4.217698 2.296634 3.596412 0.000000 2.874856 5.133496 5.423482 3.857909 6.443639 6.898674 7.617842 7.903132 2.611138 4.626443 4.221379 3.118700 1.396273 3.591509 2.303160 5.562925 0.000000 6.620549 4.991525 6.235106 3.803712 5.203236 7.548742 6.710810 7.619103 4.345069 6.630733 2.409243 5.816698 3.886454 1.472957 2.584881 2.328564 4.887635 0.000000 5.063791 5.886852 6.643728 4.405073 6.831095 8.159397 8.233947 8.825557 3.785620 6.281328 3.929117 4.912469 2.404077 2.610952 1.483938 4.906317 2.347177 3.328345 0.000000 7.159401 4.662321 6.003258 3.815371 4.490733 7.139211 5.951910 6.942818 4.753409 6.691908 2.359053 6.171405 4.696515 2.295549 3.639717 1.474216 5.884470 1.382301 4.624615 0.000000 4.361340 6.201471 6.697002 4.789184 7.358035 8.202912 8.652220 9.082376 3.787950 6.038859 4.717489 4.553784 2.347180 3.645738 2.295203 5.890255 1.490526 4.612242 1.379343 5.835817 0.000000 6.306013 2.171970 3.140559 3.031363 1.110161 3.545215 2.166807 2.864837 4.392130 4.488227 3.170364 5.029697 5.498877 4.631154 5.588338 2.820954 6.867603 5.109061 7.059586 4.226042 7.691187 0.000000 6.073509 2.165175 3.322366 2.773198 1.105835 3.919028 2.173725 3.482155 4.094338 4.598065 2.819185 4.859260 5.082210 4.178900 5.109700 2.622926 6.427648 4.689728 6.544164 3.942971 7.190992 1.776495 0.000000 5.010927 3.204079 2.147019 4.477638 3.610275 1.112365 2.902077 2.181099 4.837493 2.866169 5.750999 4.174846 6.257054 7.020797 7.230471 6.355400 7.167454 8.141681 8.560864 7.794649 8.512653 4.363136 4.358092 0.000000 5.046379 3.339834 2.153099 4.562691 3.895148 1.109576 3.473165 2.193791 4.902745 2.684753 5.831757 4.189830 6.335077 7.108390 7.318867 6.408625 7.244393 8.218749 8.650772 7.850786 8.597381 4.253632 4.899656 1.764937 0.000000 7.500977 3.510341 3.928412 4.774766 2.177116 3.484092 1.106486 2.194750 5.996205 5.425796 5.155309 6.293953 7.238896 6.606593 7.492003 4.825695 8.544177 7.085637 8.960654 6.151880 9.493094 2.424558 2.543749 3.863510 4.345741 0.000000 6.331463 2.919757 3.070656 4.188860 2.183191 2.722485 1.108451 2.174222 5.146416 4.417365 4.902379 5.236788 6.421964 6.272969 6.904603 5.014915 7.604901 7.027342 8.323407 6.382428 8.665449 3.078831 2.450513 2.681375 3.789809 1.781135 0.000000 7.078971 3.999125 3.499573 5.486336 3.503397 2.184746 2.197457 1.105941 6.326894 4.723849 6.397658 6.041214 7.759104 7.856279 8.430446 6.495660 8.888465 8.667886 9.880173 7.950136 10.102498 3.831467 4.341298 2.424544 2.611686 2.520046 2.551647 0.000000 6.605407 3.191938 2.961397 4.571631 2.746897 2.183705 2.174524 1.108256 5.530015 4.247933 5.350055 5.458097 6.912437 6.808283 7.460667 5.368872 8.113079 7.550748 8.920077 6.802744 9.240017 2.636319 3.789558 3.083937 2.452686 2.550573 3.088617 1.781570 0.000000 2.786077 3.131863 2.141531 3.481375 4.475687 2.911580 4.911017 4.221474 3.118451 1.114200 4.851064 2.119751 4.330253 5.724712 5.528017 5.864172 4.983774 7.041751 6.652264 7.094872 6.372878 4.820384 5.285197 3.436880 2.638682 5.934315 5.169616 5.012064 4.309651 0.000000 2.589495 3.345468 2.166450 3.851059 4.613506 2.691326 4.743222 4.204403 3.404733 1.107442 5.321215 2.146786 4.635142 6.202207 5.936952 6.391880 5.187679 7.578216 7.033795 7.659812 6.652158 5.303142 5.263860 2.599714 2.739541 5.839756 4.616376 4.809941 4.716201 1.756164 0.000000 6.784779 3.189457 4.516563 3.092093 2.513694 5.341874 3.879828 4.865513 4.454739 5.586601 2.239797 5.581714 5.075231 3.362600 4.619754 1.087203 6.455798 3.353652 5.970338 2.252332 6.901996 2.057753 2.171681 6.062669 6.086766 3.988561 4.498257 5.824628 4.687188 5.986920 6.511294 0.000000 2.309147 5.494859 5.516879 4.407324 6.908934 6.905461 7.939572 8.069489 3.014998 4.472651 5.037614 2.987867 2.211422 4.593909 3.360194 6.421578 1.088690 5.939175 3.388745 6.873612 2.305088 7.401380 6.996453 7.078251 7.148897 8.934076 7.866169 8.993926 8.332173 4.781637 4.846589 7.239944 0.000000 7.296396 6.046580 7.259074 4.795678 6.288238 8.604814 7.788593 8.707259 5.157860 7.554356 3.458939 6.618721 4.446863 2.283602 3.000695 3.391486 5.214450 1.090278 3.248004 2.223260 4.621198 6.188423 5.739446 9.178214 9.259073 8.146998 8.074626 9.756248 8.634185 7.946228 8.485718 4.378079 6.300035 0.000000 6.153746 6.706713 7.570755 5.226478 7.506098 9.075508 8.953370 9.636749 4.779319 7.305707 4.502331 5.972517 3.454110 3.043182 2.296710 5.242962 3.410229 3.271590 1.089969 4.649699 2.221663 7.658420 7.125172 9.504314 9.597989 9.597424 9.068011 10.699966 9.692305 7.666968 8.085214 6.329257 4.418993 2.835703 0.000000 8.239618 5.517895 6.875930 4.821678 5.111388 7.901876 6.480081 7.530243 5.827160 7.668511 3.396607 7.228047 5.782258 3.360648 4.676768 2.273680 6.946688 2.215529 5.542578 1.091815 6.810981 4.717253 4.517796 8.579261 8.622071 6.504965 6.958588 8.486860 7.327148 8.047154 8.637622 2.668855 7.949489 2.702293 5.419670 0.000000 5.005290 7.253245 7.676579 5.861687 8.436657 9.167208 9.707940 10.107500 4.795007 6.909052 5.805495 5.401764 3.385837 4.687105 3.361225 6.954960 2.287394 5.537345 2.209939 6.815826 1.092355 8.779708 8.266373 9.434823 9.519284 10.564525 9.688286 11.113858 10.276255 7.202455 7.441890 7.978428 2.739809 5.399507 2.696402 7.750447 0.000000 C20H16O 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 0 256.21339999999987 AuxInfo=1/0/N:8,7,20,21,6,5,18,19,16,17,10,3,2,14,15,11,13,12,4,9,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:37O1C3C3C3CCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s6s7;s4;s3;s4;s1s9s10;s9;s11;s13s14;s11;s13;s14;s15;s16s18;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5015711 0.2645418 0.1761275 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= 12561 NPrTT= 64750 LenC2= 11309 LenP2D= 37003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.80D-05 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 237 237 237 237 237 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -845.444566427376 -845.455764580495 -0.011198153119 -844.762764079576 0.693000500919 -845.608816106050 -0.846052026474 -845.227060919088 0.381755186962 -845.677297034202 -0.450236115114 -845.735509367130 -0.058212332929 -845.753675605273 -0.018166238143 -845.755623272462 -0.001947667189 -845.756228780535 -0.000605508073 -845.756426821120 -0.000198040585 -845.756642604025 -0.000215782904 -845.756660895818 -0.000018291793 -845.756665830843 -0.000004935026 -845.756557427323 0.000108403520 -845.756553426534 0.000004000789 -845.756557646325 -0.000004219791 -845.756557415919 0.000000230406 -845.756558194356 -0.000000778437 -845.756558216702 -0.000000022345 -845.756558218291 -0.000000001589 -845.756558218551 -0.000000000260 -845.756558218574 -0.000000000024 -845.756558218540 0.000000000035 -845.756558219 24 8.414384241688e+02 -5.045356073511e+03 1.818305058485e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439656310. IVT= 199072 IEndB= 199072 NGot= 2818572288 MDV= 2386090311 LenX= 2386090311 LenY= 2386031306 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 2818571672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468211. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 4.25D+03 5.59D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.05D+03 5.34D+00. 111 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 3.99D+00 1.45D-01. 111 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.74D-03 3.40D-03. 81 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.94D-07 4.51D-05. 14 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 4.85D-11 5.89D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 8.55D-15 7.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 541 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.688 19.160 304.245 -8.612 -5.888 102.981 876.175 344.4151128 .425 -53.451 -59.404 179.605 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3192.600S Fri Sep 1 01:34:30 2017 -18.72948 -9.96975 -9.93582 -9.93312 -9.93105 -9.92357 -9.92177 -9.91978 -9.91849 -9.91751 -9.91562 -9.91347 -9.91261 -9.90805 -9.90742 -9.90695 -9.90627 -9.90463 -9.90320 -9.89924 -9.89853 -0.92319 -0.82138 -0.78893 -0.78328 -0.73975 -0.71121 -0.69344 -0.67824 -0.66169 -0.64047 -0.63345 -0.60215 -0.57162 -0.56068 -0.54632 -0.52388 -0.50991 -0.49160 -0.47637 -0.46362 -0.45661 -0.43729 -0.41744 -0.41171 -0.40819 -0.40260 -0.38843 -0.38042 -0.37547 -0.36706 -0.36090 -0.35660 -0.34916 -0.34606 -0.34142 -0.33805 -0.33291 -0.33169 -0.32341 -0.32074 -0.30887 -0.30164 -0.29121 -0.27934 -0.27725 -0.27586 -0.23376 -0.21909 -0.21030 -0.18331 -0.16734 -0.14771 -0.08733 -0.02796 -0.00224 0.01068 0.03453 0.05374 0.07519 0.08516 0.09554 0.09881 0.10549 0.11232 0.11742 0.12376 0.13131 0.13221 0.13423 0.14351 0.14866 0.15046 0.15351 0.16123 0.16265 0.16959 0.17673 0.17897 0.18779 0.18963 0.19409 0.20253 0.20510 0.21069 0.21480 0.22568 0.23190 0.24076 0.24785 0.25065 0.25807 0.26238 0.26604 0.27569 0.28219 0.28751 0.29077 0.29501 0.30267 0.30514 0.30948 0.31710 0.31955 0.32786 0.33109 0.33424 0.33692 0.34569 0.34975 0.35353 0.36468 0.36598 0.37564 0.38134 0.38468 0.38967 0.39355 0.39658 0.40196 0.41125 0.42121 0.42492 0.42662 0.43294 0.43850 0.44220 0.45436 0.46839 0.47180 0.48278 0.48315 0.50077 0.50698 0.51309 0.51830 0.53210 0.53695 0.55499 0.56445 0.56860 0.58149 0.59097 0.59854 0.60370 0.61620 0.62892 0.63773 0.64028 0.64654 0.66901 0.68431 0.69773 0.71311 0.73181 0.75186 0.77131 0.81508 0.83341 0.84910 0.85412 0.87076 0.89079 0.89161 0.91988 0.92317 0.94088 0.95533 0.96384 0.97787 0.98239 0.99603 0.99624 1.02063 1.02309 1.06954 1.10060 1.10374 1.10767 1.11849 1.12771 1.14256 1.14518 1.16181 1.17682 1.18236 1.18922 1.19117 1.22178 1.24027 1.28051 1.29601 1.30994 1.32429 1.34771 1.37890 1.41946 1.42801 1.46846 1.50676 1.73292 22.28401 22.46635 22.47447 22.51139 22.55056 22.57511 22.58982 22.61590 22.62149 22.64252 22.66570 22.68271 22.68331 22.70369 22.70982 22.74174 22.76756 22.77692 22.81565 22.83443 41.58359 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 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.246717 0.079861 0.294764 0.254064 -0.507170 -0.523253 -0.438283 -0.414971 0.066908 -0.676603 0.081532 -0.002539 0.152755 0.084447 0.088979 -0.376707 -0.410611 -0.404279 -0.407248 -0.288235 -0.250577 0.203876 0.240488 0.223312 0.228670 0.209787 0.206834 0.214346 0.205084 0.260063 0.262672 0.267796 0.313930 0.261770 0.257423 0.244422 0.243411 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C C C C C C C C C C C C C -0.246717 0.079861 0.294764 0.254064 -0.062805 -0.071271 -0.021662 0.004459 0.066908 -0.153868 0.081532 -0.002539 0.152755 0.084447 0.088979 -0.108910 -0.096681 -0.142510 -0.149825 -0.043813 -0.007166 0.00000 7.81694547e-01 1.50039219e+00 -1.70597345e-01 3.36688172e+02 1.91603234e+01 3.04245037e+02 -8.61155291e+00 -5.88762980e+00 1.02981057e+02 -10.5959 -7.6770 -4.3417 0.0003 0.0006 0.0007 36.0337 56.4757 92.7140 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.0059 56.4006 92.7123 109.1885 135.0394 153.3548 177.5575 205.4573 256.4891 264.4153 287.0526 293.9690 307.9833 330.8659 349.7541 386.6938 414.2051 450.3176 472.0185 477.4395 503.4488 517.1631 541.5598 564.4505 588.5075 602.1545 659.2067 674.6670 684.2178 739.7505 752.0548 761.2718 761.8218 783.6013 815.9477 824.1868 829.9406 865.9714 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