Gaussian 09 GINC-KIMIK2069 CBGUSER 000289516 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.17949999999985 0 1 AuxInfo=1/0/N:21,19,20,7,16,6,13,12,14,18,8,15,10,5,17,11,9,4,2,1,3/CRV:1.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:39O1O1OO1CCCC3C3C3C3C3C3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s8s9;s2s5;s8;s10;s11;s3s12;s13s15;s4s14;s17;s18;s3;s18;s5;s6;s6;s7;s7;s12;s13;s14;s14;s16;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17761.inp" -scrdir="/scratch/" chk=000289516.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289516 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 10 11 12 12 13 13 14 14 14 15 16 17 18 18 19 19 19 20 20 20 21 21 9 11 15 20 17 6 9 11 22 7 23 24 8 25 26 10 12 10 13 14 15 27 16 28 17 29 30 16 31 18 19 21 32 33 34 35 36 37 38 39 1.2198 1.2076 1.3686 1.4507 1.2111 1.5341 1.5247 1.5234 1.1372 1.53 1.1102 1.1093 1.5006 1.1106 1.1137 1.4154 1.3941 1.4737 1.408 1.5128 1.409 1.0877 1.3908 1.0966 1.506 1.1291 1.1128 1.4058 1.0839 1.5069 1.4901 1.3316 1.1026 1.0985 1.1002 1.0984 1.0937 1.0938 1.0817 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 6 6 6 9 9 11 5 5 5 7 7 23 6 6 6 8 8 25 7 7 10 1 1 5 8 8 9 2 2 5 8 8 15 10 10 16 11 11 11 17 17 29 3 3 12 13 13 15 4 4 14 17 17 19 18 18 18 32 32 33 3 3 3 35 35 36 18 18 38 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 20 9 11 22 11 22 22 7 23 24 23 24 24 8 25 26 25 26 26 10 12 12 5 10 10 9 13 13 5 14 14 15 27 27 16 28 28 17 29 30 29 30 30 12 16 16 15 31 31 14 18 18 19 21 21 32 33 34 33 34 34 35 36 37 36 37 37 38 39 39 118.2969 111.1361 110.6303 108.8736 113.1783 106.3012 106.4354 110.942 109.7575 109.7385 110.5553 110.4532 105.2427 112.1739 109.5279 110.2392 110.8498 108.6971 105.1151 120.4844 119.6363 119.8729 120.9803 121.9404 117.0519 122.1355 119.6591 118.2048 122.4729 121.0814 116.4457 119.0995 121.7797 119.1207 121.3219 118.5693 120.1088 115.4501 107.6589 109.5008 108.365 110.7448 104.4957 112.6661 125.3541 121.9799 118.0639 120.2536 121.6824 123.393 122.2238 114.3655 113.5026 121.1881 125.3005 110.8449 112.431 111.7675 107.0757 107.2434 107.1977 101.66 110.2733 110.2734 111.0387 111.0297 112.0986 123.1837 123.9157 112.8968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 15 15 15 9 9 9 11 11 11 22 22 22 6 6 11 11 22 22 6 6 9 9 22 22 5 5 5 23 23 23 24 24 24 6 6 25 25 26 26 7 7 12 12 7 7 10 10 1 1 5 5 8 8 9 9 2 2 2 5 5 5 8 8 27 27 10 10 28 28 11 11 29 29 30 30 3 3 12 12 4 4 14 14 17 17 17 21 21 21 17 17 19 19 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 18 15 15 20 20 20 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 21 21 21 21 12 16 35 36 37 7 23 24 7 23 24 7 23 24 1 10 1 10 1 10 2 14 2 14 2 14 8 25 26 8 25 26 8 25 26 10 12 10 12 10 12 9 13 9 13 15 27 15 27 8 13 8 13 16 28 16 28 17 29 30 17 29 30 3 16 3 16 15 31 15 31 4 18 4 18 4 18 13 31 13 31 19 21 19 21 32 33 34 32 33 34 38 39 38 39 179.7534 -0.1971 -179.9243 62.2361 -62.095 56.9256 -65.5488 179.2581 -176.459 61.0666 -54.1264 -59.8305 177.6951 62.5021 148.8217 -33.0484 23.6214 -158.2488 -92.8582 85.2716 -4.7746 175.1582 120.698 -59.3693 -122.9017 57.031 -52.6828 -176.2113 68.597 69.3273 -54.2012 -169.3929 -174.5989 61.8727 -53.3191 24.7181 -156.2016 147.5026 -33.4172 -97.4435 81.6367 -0.5687 179.7159 -179.6467 0.6379 -179.4051 0.7588 -0.3192 179.8447 -176.8814 2.8379 5.008 -175.2726 -0.575 179.4841 179.6985 -0.2424 122.4556 -116.3671 -3.3248 -57.4782 63.6992 176.7415 179.9742 -0.0734 -0.1853 179.7671 0.1857 -179.9007 -179.8743 0.0393 13.4758 -168.0243 -107.3193 71.1806 138.6162 -42.884 -179.9117 0.176 0.1422 -179.7701 75.3267 -103.6474 -103.1927 77.8331 -60.3064 179.8855 59.2704 118.6183 -1.1898 -121.8049 178.6372 -0.6058 -0.2101 -179.453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67656 LenC2= 11174 LenP2D= 35528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.58D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00339 0.00375 0.00622 0.00710 0.00723 0.00768 0.01020 0.01271 0.01429 0.01609 0.01718 0.02003 0.02034 0.02068 0.02083 0.02099 0.02104 0.02131 0.02676 0.02723 0.02818 0.03268 0.03350 0.03586 0.03782 0.04317 0.04813 0.04998 0.05692 0.06109 0.06491 0.06860 0.07279 0.07436 0.08012 0.08424 0.09277 0.09935 0.10286 0.10618 0.11430 0.13128 0.15115 0.15819 0.15987 0.15999 0.16000 0.16002 0.16010 0.16036 0.16057 0.16198 0.16489 0.16976 0.19198 0.21112 0.22450 0.23244 0.23433 0.23899 0.24468 0.24700 0.24908 0.24941 0.25239 0.25428 0.27213 0.27357 0.28020 0.28343 0.28536 0.29409 0.29867 0.29988 0.30827 0.31194 0.31845 0.32153 0.32215 0.32534 0.32583 0.32683 0.33312 0.33367 0.33600 0.33845 0.33865 0.34056 0.34315 0.34381 0.34467 0.35059 0.35519 0.35598 0.35763 0.38432 0.38877 0.39153 0.40339 0.41220 0.43682 0.44586 0.45367 0.45563 0.47517 0.51892 0.59806 0.74674 0.94197 1.00029 RFO step: Lambda=-6.67202758D-09. 1 2 3 0.00222836 0.00000209 0.00000000 0.00000067 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 2.40604 2.38112 2.63735 2.77478 2.39931 2.91810 2.93012 2.90099 2.11094 2.91051 2.08888 2.08636 2.87085 2.08862 2.09890 2.70643 2.65672 2.80944 2.68544 2.88229 2.67847 2.06904 2.65192 2.06902 2.90434 2.10557 2.08226 2.68794 2.06665 2.84618 2.86463 2.57905 2.08796 2.08364 2.08726 2.07748 2.09106 2.09105 2.07125 2.06862 2.06073 1.95861 1.95470 1.91369 1.97457 1.83041 1.82153 1.92958 1.91420 1.90138 1.92847 1.92895 1.85984 1.94345 1.93073 1.90385 1.91998 1.90527 1.85838 2.09133 2.11263 2.07920 2.12951 2.10923 2.04410 2.13361 2.08371 2.06568 2.11345 2.10530 2.06443 2.10901 2.10997 2.06420 2.12107 2.05476 2.10735 2.01055 1.85156 1.88526 1.86787 1.93442 1.91090 2.01041 2.17117 2.10160 2.07176 2.09424 2.11718 2.12807 2.07477 2.08011 2.01337 2.12900 2.14055 1.93173 1.94025 1.93007 1.90296 1.85177 1.90471 1.83184 1.94009 1.94043 1.91651 1.91639 1.91696 2.11092 2.14353 2.02863 3.13714 -0.00122 -3.13748 1.07482 -1.06656 0.95649 -1.17430 3.07943 -3.08366 1.06874 -0.96072 -1.07021 3.08219 1.05273 2.72404 -0.44567 0.49149 -2.67823 -1.48281 1.63066 -0.14942 2.99049 2.08517 -1.05811 -2.21833 0.92158 -0.98574 -3.12651 1.11814 1.13665 -1.00412 -3.04266 -3.09233 1.05009 -0.98844 0.51128 -2.63822 2.65822 -0.49128 -1.59177 1.54192 0.00629 3.12657 -3.12755 -0.00727 -3.12790 0.01669 0.00584 -3.13275 3.07304 -0.04745 -0.04078 3.12192 0.00460 -3.13428 3.12571 -0.01318 2.04499 -2.17542 -0.12789 -1.09493 0.96784 3.01538 -3.14012 -0.00161 -0.00144 3.13706 -0.00036 3.13955 3.13845 -0.00483 0.36236 -2.80276 -1.69126 1.42681 2.50930 -0.65582 3.13701 -0.00287 -0.00119 -3.14107 -0.05798 3.05956 3.10641 -0.05923 -1.04146 3.12415 1.00549 2.12436 0.00678 -2.11188 -3.11292 0.01343 0.00286 3.12922 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00007 -0.00001 -0.00002 0.00007 0.00003 0.00017 -0.00018 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00010 -0.00002 0.00005 -0.00001 0.00000 -0.00006 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00004 -0.00012 0.00010 -0.00012 -0.00005 -0.00003 0.00023 -0.00008 0.00004 -0.00001 0.00003 0.00001 0.00001 0.00002 0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00006 0.00006 -0.00012 0.00004 0.00001 -0.00005 -0.00001 -0.00011 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-0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00006 0.00004 0.00002 0.00002 -0.00006 -0.00007 -0.00005 0.00014 0.00015 0.00014 0.00017 0.00018 0.00017 0.00014 0.00015 0.00014 -0.00026 -0.00027 -0.00029 -0.00030 -0.00025 -0.00026 -0.00003 0.00002 -0.00003 0.00002 -0.00004 0.00002 0.00009 0.00009 0.00010 0.00008 0.00009 0.00009 0.00009 0.00009 0.00010 -0.00019 -0.00017 -0.00019 -0.00017 -0.00021 -0.00019 0.00007 0.00006 0.00005 0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00016 0.00018 0.00017 0.00019 -0.00003 -0.00003 -0.00005 -0.00004 0.00028 0.00024 0.00032 0.00023 0.00018 0.00026 -0.00003 -0.00003 -0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00082 -0.00077 -0.00079 -0.00075 -0.00081 -0.00076 0.00003 0.00003 0.00003 0.00003 -0.00016 -0.00013 -0.00021 -0.00018 0.00057 0.00052 0.00055 0.00054 0.00049 0.00052 -0.00008 -0.00003 -0.00004 0.00001 -0.00009 0.00006 0.00001 -0.00001 0.00004 0.00004 0.00012 -0.00015 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00003 0.00006 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00004 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00013 -0.00010 -0.00003 -0.00002 0.00018 -0.00010 0.00005 0.00000 0.00003 0.00002 0.00002 0.00005 0.00003 -0.00004 -0.00001 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00004 0.00008 -0.00012 0.00003 0.00000 -0.00003 -0.00001 -0.00007 0.00009 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00023 -0.00003 -0.00001 0.00012 -0.00012 -0.00020 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00007 0.00000 -0.00007 0.00005 -0.00010 0.00005 0.00002 -0.00001 -0.00004 0.00009 0.00002 -0.00008 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00005 -0.00007 0.00002 0.00023 0.00025 -0.00028 -0.00029 -0.00028 0.00062 0.00061 0.00057 0.00056 0.00056 0.00051 0.00079 0.00079 0.00074 -0.00096 -0.00100 -0.00099 -0.00103 -0.00117 -0.00122 -0.00009 0.00011 -0.00021 -0.00001 -0.00014 0.00006 0.00006 0.00002 0.00004 0.00007 0.00003 0.00005 0.00012 0.00008 0.00010 -0.00036 -0.00032 -0.00030 -0.00026 -0.00032 -0.00028 -0.00002 0.00005 -0.00007 0.00001 0.00000 -0.00001 0.00004 0.00003 0.00071 0.00063 0.00075 0.00067 -0.00005 -0.00005 0.00002 0.00002 0.00112 0.00138 0.00113 0.00092 0.00118 0.00093 -0.00002 -0.00004 -0.00002 -0.00004 0.00004 0.00005 0.00005 0.00006 -0.00263 -0.00249 -0.00281 -0.00267 -0.00257 -0.00243 -0.00002 -0.00003 0.00000 -0.00001 0.00023 0.00020 0.00010 0.00007 0.00190 0.00178 0.00191 0.00193 0.00181 0.00194 -0.00008 -0.00007 -0.00011 -0.00011 2.40595 2.38117 2.63736 2.77478 2.39935 2.91814 2.93024 2.90084 2.11090 2.91052 2.08888 2.08636 2.87087 2.08861 2.09891 2.70643 2.65673 2.80948 2.68543 2.88226 2.67847 2.06904 2.65192 2.06902 2.90426 2.10554 2.08232 2.68793 2.06665 2.84617 2.86461 2.57906 2.08792 2.08364 2.08729 2.07748 2.09106 2.09105 2.07125 2.06862 2.06072 1.95847 1.95483 1.91358 1.97453 1.83039 1.82171 1.92947 1.91425 1.90138 1.92850 1.92897 1.85986 1.94350 1.93076 1.90381 1.91997 1.90525 1.85837 2.09137 2.11260 2.07919 2.12955 2.10931 2.04398 2.13364 2.08371 2.06565 2.11344 2.10523 2.06452 2.10902 2.10996 2.06419 2.12108 2.05476 2.10734 2.01078 1.85153 1.88525 1.86799 1.93430 1.91071 2.01042 2.17116 2.10160 2.07176 2.09425 2.11718 2.12814 2.07477 2.08004 2.01343 2.12890 2.14060 1.93175 1.94025 1.93003 1.90304 1.85178 1.90464 1.83185 1.94008 1.94043 1.91652 1.91638 1.91695 2.11097 2.14347 2.02865 3.13737 -0.00097 -3.13776 1.07453 -1.06684 0.95711 -1.17369 3.08000 -3.08310 1.06929 -0.96021 -1.06942 3.08297 1.05347 2.72308 -0.44668 0.49050 -2.67926 -1.48399 1.62944 -0.14951 2.99059 2.08496 -1.05812 -2.21848 0.92163 -0.98568 -3.12649 1.11818 1.13672 -1.00409 -3.04261 -3.09221 1.05017 -0.98835 0.51092 -2.63853 2.65792 -0.49153 -1.59209 1.54164 0.00627 3.12662 -3.12762 -0.00727 -3.12790 0.01668 0.00588 -3.13272 3.07375 -0.04681 -0.04003 3.12259 0.00455 -3.13434 3.12573 -0.01316 2.04611 -2.17405 -0.12676 -1.09400 0.96902 3.01631 -3.14014 -0.00166 -0.00146 3.13702 -0.00031 3.13961 3.13850 -0.00477 0.35973 -2.80525 -1.69407 1.42414 2.50673 -0.65826 3.13699 -0.00290 -0.00119 -3.14108 -0.05775 3.05977 3.10651 -0.05916 -1.03957 3.12593 1.00740 2.12628 0.00859 -2.10994 -3.11300 0.01336 0.00275 3.12911 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.008511 0.002229 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.272430e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 10 11 12 12 13 13 14 14 14 15 16 17 18 18 19 19 19 20 20 20 21 21 9 11 15 20 17 6 9 11 22 7 23 24 8 25 26 10 12 10 13 14 15 27 16 28 17 29 30 16 31 18 19 21 32 33 34 35 36 37 38 39 1.2732 1.26 1.3956 1.4684 1.2697 1.5442 1.5506 1.5351 1.1171 1.5402 1.1054 1.1041 1.5192 1.1052 1.1107 1.4322 1.4059 1.4867 1.4211 1.5252 1.4174 1.0949 1.4033 1.0949 1.5369 1.1142 1.1019 1.4224 1.0936 1.5061 1.5159 1.3648 1.1049 1.1026 1.1045 1.0994 1.1065 1.1065 1.0961 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 6 6 6 9 9 11 5 5 5 7 7 23 6 6 6 8 8 25 7 7 10 1 1 5 8 8 9 2 2 5 8 8 15 10 10 16 11 11 11 17 17 29 3 3 12 13 13 15 4 4 14 17 17 19 18 18 18 32 32 33 3 3 3 35 35 36 18 18 38 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 20 9 11 22 11 22 22 7 23 24 23 24 24 8 25 26 25 26 26 10 12 12 5 10 10 9 13 13 5 14 14 15 27 27 16 28 28 17 29 30 29 30 30 12 16 16 15 31 31 14 18 18 19 21 21 32 33 34 33 34 34 35 36 37 36 37 37 38 39 39 118.0711 112.2204 111.9962 109.6463 113.1343 104.8746 104.3659 110.5565 109.6755 108.9409 110.4933 110.5207 106.561 111.3515 110.6228 109.0825 110.0068 109.164 106.4774 119.8242 121.0448 119.1295 122.0121 120.8499 117.1181 122.2468 119.3875 118.3547 121.0918 120.6248 118.2833 120.8374 120.8922 118.2702 121.5282 117.7291 120.7425 115.1963 106.0864 108.0176 107.0213 110.8342 109.4867 115.1883 124.3986 120.4128 118.7033 119.9914 121.3052 121.9296 118.8754 119.1816 115.3577 121.9829 122.6443 110.6801 111.1684 110.5847 109.0314 106.0983 109.132 104.9565 111.1589 111.1783 109.8081 109.801 109.8337 120.9471 122.8154 116.2322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 15 15 15 9 9 9 11 11 11 22 22 22 6 6 11 11 22 22 6 6 9 9 22 22 5 5 5 23 23 23 24 24 24 6 6 25 25 26 26 7 7 12 12 7 7 10 10 1 1 5 5 8 8 9 9 2 2 2 5 5 5 8 8 27 27 10 10 28 28 11 11 29 29 30 30 3 3 12 12 4 4 14 14 17 17 17 21 21 21 17 17 19 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 20 20 20 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 21 21 21 12 16 35 36 37 7 23 24 7 23 24 7 23 24 1 10 1 10 1 10 2 14 2 14 2 14 8 25 26 8 25 26 8 25 26 10 12 10 12 10 12 9 13 9 13 15 27 15 27 8 13 8 13 16 28 16 28 17 29 30 17 29 30 3 16 3 16 15 31 15 31 4 18 4 18 4 18 13 31 13 31 19 21 19 21 32 33 34 32 33 34 38 39 38 179.745 -0.0699 -179.7641 61.5828 -61.1095 54.8029 -67.2825 176.4382 -176.6806 61.234 -55.0453 -61.3184 176.5962 60.3169 156.076 -25.5352 28.1601 -153.4511 -84.9589 93.4299 -8.5612 171.3423 119.4714 -60.6252 -127.1011 52.8024 -56.4789 -179.136 64.0647 65.1251 -57.5321 -174.3313 -177.1773 60.1655 -56.6337 29.2941 -151.1588 152.3047 -28.1482 -91.2015 88.3456 0.3604 179.1391 -179.1954 -0.4167 -179.2154 0.9564 0.3348 -179.4934 176.0722 -2.7185 -2.3365 178.8728 0.2637 -179.5812 179.09 -0.755 117.1693 -124.6426 -7.3276 -62.7347 55.4534 172.7684 -179.9154 -0.0925 -0.0828 179.7402 -0.0204 179.8831 179.8199 -0.2766 20.7618 -160.5863 -96.902 81.7499 143.7721 -37.576 179.7377 -0.1645 -0.0681 -179.9703 -3.3221 175.3001 177.9844 -3.3934 -59.6713 179.0007 57.6103 121.7166 0.3886 -121.0018 -178.3574 0.7696 0.164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.13697 1.17432 0.81427 0.75204 0.68361 0.88798 0.97258 0.79150 0.17580 0.18597 0.10019 1.17436 0.81416 0.75080 0.59820 0.93378 0.77569 0.94025 0.14361 0.27397 0.31027 0.48431 0.19013 0.50958 0.25550 0.51056 0.25433 0.51158 0.25204 0.50783 0.25933 0.51409 0.21526 0.51036 0.21490 0.47903 0.20078 0.50118 0.21238 0.51876 0.22728 0.50664 0.24266 0.51071 0.25341 0.50961 0.24974 0.51337 0.23845 0.51639 0.25555 0.51635 0.25533 0.51813 0.24533 0.51876 0.24273 3.1532 0.8537 -3.2252 4.5906 -94.4286 -131.7334 -118.3419 2.5214 -1.8964 3.0799 20.4061 -16.8988 -3.5073 2.5214 -1.8964 3.0799 85.9099 -77.3510 -49.2327 33.1245 -29.6167 -110.8229 54.9374 0.8568 -14.4669 -3.0793 -7619.2575 -646.7165 -1584.6863 -82.1865 -108.5624 -182.7626 90.7968 249.7476 134.5785 -1725.3617 -1555.1655 -386.5993 -26.1471 104.5406 -93.7410 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:21,19,20,7,16,6,13,12,14,18,8,15,10,5,17,11,9,4,2,1,3/CRV:1.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:39O1O1OO1CCCC3C3C3C3C3C3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s8s9;s2s5;s8;s10;s11;s3s12;s13s15;s4s14;s17;s18;s3;s18;s5;s6;s6;s7;s7;s12;s13;s14;s14;s16;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.947614 0.000000 6.444046 8.527215 0.000000 3.990640 3.895381 8.897793 0.000000 2.473532 2.437650 6.574566 3.023878 0.000000 3.731430 2.792792 6.127898 4.200342 1.544193 0.000000 4.253430 4.320963 4.919426 4.922288 2.535132 1.540178 0.000000 3.706161 5.001222 3.683070 5.482348 2.962923 2.526637 1.519191 0.000000 1.273224 3.538846 5.708423 3.848242 1.550554 2.568987 2.981612 2.556081 0.000000 2.402637 4.670605 4.221928 5.030781 2.591526 2.879109 2.554068 1.432180 1.486692 0.000000 2.910703 1.260033 7.967653 2.907116 1.535136 2.552828 3.908922 4.411323 2.575121 3.886207 0.000000 4.848694 6.337848 2.374979 6.794255 4.368774 3.795181 2.547021 1.405875 3.826748 2.447014 5.805706 0.000000 2.819447 5.836536 3.741438 6.078339 3.891969 4.274347 3.854531 2.463336 2.497291 1.421073 5.029339 2.813914 0.000000 2.938362 2.423239 8.881957 2.457272 2.627149 3.962396 5.152810 5.465513 3.190330 4.667331 1.525242 6.849885 5.583485 0.000000 5.060667 7.232356 1.395626 7.595202 5.240266 4.935722 3.852977 2.455273 4.315525 2.829811 6.617654 1.417386 2.431029 7.494643 0.000000 4.222302 7.023853 2.492785 7.289460 5.056121 5.139107 4.377242 2.858166 3.802277 2.464638 6.296596 2.464425 1.403333 6.951188 1.422397 0.000000 3.735506 3.528049 9.397254 1.269661 3.238715 4.577167 5.545431 5.976624 3.911966 5.296787 2.585415 7.339377 6.240055 1.536910 8.037628 7.560979 0.000000 4.837462 4.741701 10.739146 2.393196 4.728714 6.077957 7.039599 7.419844 5.253642 6.649785 3.948046 8.761071 7.456898 2.624467 9.378373 8.796565 1.506135 0.000000 5.931031 5.925938 11.408164 2.781392 5.655469 6.919408 7.699687 8.158466 6.237125 7.514065 5.113172 9.443497 8.334145 3.973451 10.098926 9.598897 2.553817 1.515895 0.000000 7.111904 9.599440 1.468353 9.904258 7.655435 7.373845 6.260268 4.909051 6.589602 5.141904 8.989828 3.725905 4.294511 9.775515 2.456108 2.892735 10.322666 11.587273 12.278896 0.000000 5.197398 5.107690 11.449240 3.635840 5.472700 6.851145 7.930948 8.201585 5.835442 7.287062 4.464249 9.547496 7.967275 2.984980 10.065126 9.350760 2.511681 1.364773 2.528342 12.210545 0.000000 2.904768 3.132138 6.886526 2.198685 1.117060 2.189122 2.790081 3.333205 2.131031 3.068009 2.110785 4.685108 4.326174 2.764753 5.585414 5.445889 2.795015 4.267788 4.946685 7.982839 5.234699 0.000000 3.924848 2.705583 6.143654 5.035611 2.180789 1.105388 2.187718 2.827270 2.872892 3.088535 2.808967 3.953816 4.336732 4.288094 4.987577 5.155080 5.196018 6.660515 7.655710 7.335790 7.261565 3.103106 0.000000 4.591372 2.715641 7.029256 4.144647 2.170310 1.104054 2.187064 3.485059 3.512520 3.948894 2.748005 4.668035 5.357865 4.154372 5.905296 6.202521 4.600049 6.055950 6.795201 8.334756 6.894744 2.509798 1.771028 0.000000 5.268055 4.912552 4.914379 5.874541 3.501527 2.189259 1.105248 2.162972 3.997634 3.423093 4.731876 2.683313 4.596139 6.081860 4.081147 4.876245 6.512987 8.011787 8.654352 6.335270 8.901432 3.804723 2.521538 2.537922 0.000000 4.572932 4.761009 5.325859 4.503665 2.800948 2.173548 1.110692 2.156247 3.367340 3.072262 4.197524 3.047049 4.332390 5.267259 4.317578 4.849833 5.343475 6.786575 7.240814 6.663154 7.819036 2.593709 3.095544 2.494520 1.775272 0.000000 5.833116 6.871934 2.547492 7.380448 5.018312 4.176927 2.775252 2.180795 4.730661 3.449904 6.451696 1.094888 3.908328 7.597956 2.162821 3.443069 8.025595 9.475677 10.085046 4.013734 10.331341 5.273098 4.349468 4.870406 2.498139 3.177744 0.000000 2.449355 5.965136 4.657882 6.100937 4.197730 4.878023 4.712622 3.442300 2.658354 2.160117 5.094072 3.908371 1.094879 5.379982 3.433980 2.176911 6.080933 7.152713 8.094669 4.975601 7.515481 4.629848 4.907788 5.945488 5.536089 5.150379 5.002980 0.000000 2.126236 3.125933 8.441041 2.999364 2.809426 4.266905 5.286106 5.281406 2.778838 4.243916 2.123590 6.598544 4.924396 1.114218 7.045752 6.323905 2.146191 3.034608 4.384961 9.202146 3.208296 3.034408 4.521035 4.711967 6.279932 5.460669 7.460493 4.550260 0.000000 3.785433 2.511905 9.792562 3.282322 3.530175 4.692401 6.018335 6.382936 4.122122 5.588760 2.140137 7.765231 6.464542 1.101885 8.407223 7.838466 2.186523 2.781307 4.233784 10.670028 2.716522 3.778914 4.851125 4.770152 6.870231 6.206538 8.498894 6.199664 1.809628 0.000000 4.862688 7.930382 2.787568 8.136678 6.021601 6.194397 5.470790 3.951759 4.664965 3.451359 7.184706 3.462041 2.167873 7.720120 2.199036 1.093623 8.342330 9.492873 10.301307 2.592261 9.966254 6.405149 6.163015 7.269186 5.951850 5.921367 4.351323 2.509695 6.988738 8.577273 0.000000 6.428102 5.862559 11.606799 2.772176 5.716252 6.804275 7.591602 8.243099 6.535520 7.774158 5.180715 9.533715 8.733143 4.275415 10.321897 9.963650 2.829894 2.168349 1.104902 12.578324 3.258812 4.951383 7.588872 6.511232 8.464321 7.070315 10.074013 8.618042 4.900765 4.515962 10.745240 0.000000 6.768101 6.803158 12.401369 3.872437 6.681681 7.974859 8.784687 9.202813 7.192603 8.493119 6.044700 10.484119 9.239493 4.791348 11.087451 10.518872 3.500994 2.172751 1.102614 13.220805 2.653018 6.017796 8.670559 7.852052 9.745945 8.338359 11.152125 8.916981 5.133388 4.884130 11.169105 1.797524 0.000000 5.720207 6.297843 10.864504 2.701636 5.581819 6.866930 7.444251 7.797212 6.008184 7.159784 5.331104 9.004878 7.902380 4.282276 9.597435 9.099432 2.812938 2.166866 1.104532 11.693426 3.253574 4.752930 7.684244 6.838712 8.432061 6.893802 9.650873 7.680430 4.517558 4.775838 9.768359 1.765672 1.798346 0.000000 8.167028 10.494268 2.048870 10.822944 8.566076 8.163428 6.964956 5.719067 7.583904 6.114265 9.929423 4.423180 5.357246 10.774190 3.326079 3.962892 11.297729 12.585103 13.238320 1.099356 13.246195 8.872937 8.120365 9.070642 6.903296 7.337787 4.467369 6.070079 10.240541 11.673461 3.686484 13.496640 14.196337 12.636083 0.000000 6.987500 9.821727 2.133881 9.734127 7.743103 7.654829 6.546331 5.147984 6.586328 5.203412 9.088340 4.099517 4.228057 9.726990 2.782979 2.883361 10.164788 11.349171 11.967170 1.106542 11.978671 7.959895 7.731576 8.631371 6.772125 6.817256 4.515513 4.778721 9.089500 10.661026 2.390851 12.324657 12.870404 11.311148 1.804849 0.000000 7.000475 9.502305 2.134117 10.126007 7.731053 7.486097 6.545080 5.142065 6.581871 5.194334 8.953477 4.095194 4.219945 9.726122 2.779960 2.878022 10.416525 11.666365 12.473709 1.106535 12.178854 8.188772 7.302592 8.495081 6.642100 7.090030 4.511119 4.771438 9.099001 10.549584 2.386987 12.820888 13.392332 11.951599 1.804764 1.811002 0.000000 6.181753 6.159201 12.445357 4.533689 6.555540 7.936592 8.995374 9.252951 6.879854 8.315396 5.556324 10.585111 8.935271 4.080295 11.067208 10.311568 3.514042 2.145332 2.766655 13.166144 1.096061 6.269863 8.356400 7.954643 9.971509 8.841037 11.376995 8.428410 4.248388 3.746886 10.881434 3.545841 2.427654 3.536929 14.208934 12.886597 13.135441 0.000000 4.790517 4.636441 11.171918 4.032209 5.243543 6.599866 7.770445 7.964294 5.509239 6.979475 4.100195 9.308437 7.608898 2.640083 9.777788 9.010561 2.778892 2.163368 3.539586 11.898443 1.094665 5.232162 6.852997 6.724425 8.719217 7.812823 10.129582 7.107486 2.742382 2.125814 9.599921 4.199267 3.746956 4.189917 12.948984 11.724290 11.774653 1.860190 0.000000 0.7396054 0.1265024 0.1202316 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= 235 235 235 235 235 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67656 LenC2= 11001 LenP2D= 34917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.73D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 234 234 234 234 234 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -957.811495755441 -957.803279744140 0.008216011301 -958.108595823316 -0.305316079175 -958.191194065684 -0.082598242368 -958.224970821184 -0.033776755500 -958.226392435891 -0.001421614706 -958.226687433046 -0.000294997156 -958.226706151300 -0.000018718253 -958.226712181945 -0.000006030646 -958.226683572328 0.000028609617 -958.226687869575 -0.000004297247 -958.226686305731 0.000001563844 -958.226688187637 -0.000001881906 -958.226688233005 -0.000000045368 -958.226688234139 -0.000000001133 -958.226688234239 -0.000000000101 -958.226688234206 0.000000000034 -958.226688234251 -0.000000000045 -958.226688234 18 9.548311160069e+02 -5.454375734537e+03 1.932525799925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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. 1.24057365e+00 3.35891123e-01 -1.26891009e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031214286 -0.036043505 -0.060963761 -0.006510746 -0.041792215 0.066284098 0.010983921 0.004389299 0.003023635 0.030595880 0.069353893 0.017324309 0.001701558 0.015222842 0.012762526 -0.000391971 -0.001553807 0.010045806 -0.000930186 0.005454888 0.012176963 0.002472251 0.004377375 0.007705317 0.024302573 0.029764367 0.043464914 -0.000798608 -0.003183714 -0.000626058 0.004651210 0.036864897 -0.062264619 -0.005500327 -0.003730650 -0.004819241 -0.005924279 -0.005205788 -0.008937124 -0.005072680 -0.023843600 -0.005913758 0.000142119 0.004936423 0.011440339 0.001332057 -0.001032730 -0.003939637 -0.032003484 -0.055924069 -0.016230332 0.014817263 0.003500399 -0.003729723 -0.001481088 0.006023072 -0.014283741 0.008345733 0.005806441 0.008853433 -0.020504542 -0.006079621 0.009093217 0.002508286 -0.012797565 0.000517475 0.000152398 0.001994501 -0.001459005 0.000746344 -0.000133148 -0.002956303 -0.000041191 0.000074658 -0.003318701 -0.001867133 -0.001866049 -0.000110524 0.002604307 0.001378353 0.002606915 -0.000615188 0.000443453 0.001602332 -0.001184940 0.007489716 0.007094161 0.001311945 0.005136704 0.000984522 0.003277154 -0.001095003 -0.005509668 0.002673557 0.001918267 0.000234355 -0.004028067 -0.000786442 -0.000274341 0.004066244 -0.002307863 -0.001307980 0.003714033 -0.001589252 -0.007069341 -0.000710856 0.002015771 -0.008383393 0.001930775 -0.006740584 -0.005026876 -0.006723455 0.001667239 -0.009470817 0.003173422 -0.002106954 0.011380625 0.069353893 0.017383216 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -958.255531019666 -958.255547588946 -0.000016569280 -958.255547264836 0.000000324110 -958.255547683106 -0.000000418270 -958.255547703703 -0.000000020597 -958.255547707279 -0.000000003576 -958.255547707450 -0.000000000171 -958.255547707458 -0.000000000008 -958.255547707458 0.000000000000 -958.255547707 9 9.536027220580e+02 -5.393269870126e+03 1.902828821823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.810233 -18.764801 -18.758495 -18.754127 -10.001739 -9.993528 -9.992995 -9.983482 -9.963522 -9.935136 -9.932387 -9.919883 -9.919698 -9.919376 -9.918025 -9.915583 -9.911842 -9.907957 -9.907904 -9.899367 -9.894465 -0.986188 -0.960787 -0.953856 -0.947520 -0.797663 -0.749783 -0.745723 -0.707987 -0.705303 -0.685928 -0.660494 -0.643293 -0.629196 -0.581874 -0.576769 -0.558544 -0.537660 -0.508019 -0.482235 -0.478180 -0.465060 -0.449882 -0.441198 -0.437610 -0.426806 -0.420428 -0.414162 -0.410008 -0.394544 -0.394317 -0.390675 -0.381445 -0.375104 -0.370783 -0.361877 -0.358259 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0.587218 0.613442 0.617997 0.642672 0.671498 0.674847 0.690519 0.710995 0.721409 0.736139 0.742916 0.773778 0.787355 0.794232 0.810054 0.822053 0.832791 0.854815 0.863711 0.872391 0.883161 0.903433 0.913092 0.922957 0.934366 0.941346 0.954730 0.967119 0.976174 0.987051 1.005498 1.022248 1.033944 1.039391 1.064655 1.068378 1.075648 1.081398 1.104734 1.130292 1.141448 1.153944 1.159092 1.164899 1.172090 1.193468 1.216031 1.242978 1.259494 1.277014 1.299212 1.354623 1.369480 1.420585 1.451982 1.497645 1.655868 1.702636 1.743788 1.767989 22.290378 22.364958 22.492047 22.499637 22.520622 22.563588 22.576123 22.585844 22.617204 22.621774 22.662146 22.680293 22.685112 22.689381 22.706879 22.730076 22.785099 41.522801 41.540296 41.550698 41.568178 29.116325 29.116806 29.116818 29.116917 15.956456 15.955409 15.956007 15.956682 15.958218 15.956001 15.954334 15.953887 15.955150 15.954082 15.952425 15.954195 15.952903 15.952581 15.956253 15.957212 15.956040 2.546476 2.580816 2.635829 2.640007 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2.022900 2.156184 1.884815 1.840657 1.969661 1.929384 1.868367 1.963012 2.140341 1.818509 1.883417 1.840511 1.835454 1.852521 2.639405 2.163642 2.204987 2.017118 2.068246 2.256731 2.289740 2.277711 2.398313 2.246382 2.270956 2.051392 2.123159 2.476986 2.235349 2.405663 2.879798 2.678486 2.366764 2.301695 2.128531 2.535358 2.055098 2.280905 2.317855 2.400237 2.579510 2.438163 2.430220 2.338313 2.711870 2.529071 2.848385 2.707617 2.656667 2.970184 2.972895 2.914223 2.754467 3.023273 2.956994 2.905616 2.796165 2.906117 2.818058 2.849615 2.897005 2.585477 2.844084 2.575351 2.711606 2.758373 2.861728 2.738128 2.876438 2.820966 2.745415 2.878157 2.814260 2.853612 2.868892 2.823709 2.764246 2.883826 2.757457 2.767927 2.854564 2.790404 2.917838 2.939240 3.041363 5.076454 5.186431 5.174267 5.364367 57.412442 57.411056 57.415154 57.390733 57.410987 57.403783 57.395044 57.409809 57.404957 57.406214 57.390730 57.389595 57.388373 57.392463 57.388963 57.397948 57.384569 105.846041 105.841813 105.842395 105.841559 9.536027220580D+02 PT8580.500S 2018-04-13T11:30:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.222027 -0.145917 -0.248713 -0.176436 -0.293925 -0.477232 -0.584973 0.447288 0.079659 0.082614 0.166293 -0.560270 -0.356598 -0.681732 0.341951 -0.392285 0.086357 0.435959 -0.824313 -0.538262 -0.715087 0.325563 0.234919 0.235111 0.236377 0.232842 0.270649 0.274740 0.320186 0.286441 0.253967 0.250694 0.235876 0.240651 0.248184 0.228065 0.228322 0.236544 0.238519 0.00000 -9.99353 -9.99299 -9.98348 -9.96352 -9.93514 -9.93239 -9.91988 -9.91970 -9.91938 -9.91802 -9.91558 -9.91184 -9.90796 -9.90790 -9.89937 -9.89447 -0.98619 -0.96079 -0.95386 -0.94752 -0.79766 -0.74978 -0.74572 -0.70799 -0.70530 -0.68593 -0.66049 -0.64329 -0.62920 -0.58187 -0.57677 -0.55854 -0.53766 -0.50802 -0.48224 -0.47818 -0.46506 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105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81023 -18.76480 -18.75849 -18.75413 -10.00174 -9.99353 -9.99299 -9.98348 -9.96352 -9.93514 -9.93239 -9.91988 -9.91970 -9.91938 -9.91802 -9.91558 -9.91184 -9.90796 -9.90790 -9.89937 -9.89447 -0.98619 -0.96079 -0.95386 -0.94752 -0.79766 -0.74978 -0.74572 -0.70799 -0.70530 -0.68593 -0.66049 -0.64329 -0.62920 -0.58187 -0.57677 -0.55854 -0.53766 -0.50802 -0.48224 -0.47818 -0.46506 -0.44988 -0.44120 -0.43761 -0.42681 -0.42043 -0.41416 -0.41001 -0.39454 -0.39432 -0.39068 -0.38145 -0.37510 -0.37078 -0.36188 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0.50565 0.24971 0.51057 0.27615 0.50502 0.24685 0.51249 0.23789 0.51136 0.26177 0.51135 0.26167 0.51176 0.26180 0.51401 0.25399 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.253144 -0.186278 -0.257483 -0.230208 -0.280363 -0.464882 -0.581909 0.443599 0.056557 0.112820 0.158761 -0.557968 -0.354198 -0.640174 0.338385 -0.375412 0.149431 0.359037 -0.767615 -0.535607 -0.629809 0.324844 0.238194 0.234399 0.236790 0.230841 0.263462 0.278507 0.320362 0.253083 0.248018 0.244643 0.213280 0.248125 0.249619 0.226867 0.226988 0.226441 0.232000 0.00000 9.46226074e-01 1.38092395e-01 -1.12981783e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4051 0.3510 -2.8717 3.7622 -84.6906 -126.8027 -125.0726 -0.1311 -1.1402 6.4379 27.4981 -14.6141 -12.8840 -0.1311 -1.1402 6.4379 57.8035 -73.6907 -30.5009 5.8501 -52.0424 -128.8859 58.2506 -2.7764 -3.7475 0.9774 -7971.7829 -788.1493 -1353.9159 -129.4600 -93.2470 -66.8840 -18.8828 165.1533 22.0523 -1784.6589 -1718.8222 -351.2885 31.3462 81.4069 -63.1026 0 -958.2555477 4.156E-9 5.867E-6 20.4441376,-10.8652057,-9.5789318,-0.0974816,-0.8476768,4.7864434 C01 [X(C17H18O4)] 0.9462261 0.1380924 -1.1298178 @ 0.000002232 0.000000598 0.000001530 -0.000000307 -0.000008421 -0.000002237 0.000002918 0.000003818 0.000006230 -0.000004524 -0.000007885 -0.000002318 -0.000021153 0.000002626 0.000003850 0.000001999 -0.000005514 0.000003431 -0.000003047 0.000000102 0.000003949 -0.000001707 -0.000000192 0.000000792 0.000008684 -0.000006255 -0.000008250 -0.000005168 0.000001545 0.000002675 0.000006057 -0.000002667 -0.000011721 0.000000065 0.000002425 0.000001568 0.000005452 0.000005724 -0.000001348 0.000004740 0.000001109 -0.000003713 -0.000003427 0.000005912 0.000004628 0.000000278 0.000003001 0.000001298 0.000003921 -0.000000282 0.000019152 -0.000014804 0.000006626 -0.000019319 -0.000000339 -0.000003325 0.000016517 0.000001224 0.000008260 0.000004754 0.000003213 -0.000011823 -0.000015642 0.000002979 -0.000002225 0.000000129 -0.000000854 -0.000002754 -0.000000622 -0.000003286 -0.000005420 0.000000579 -0.000002335 -0.000004534 0.000002818 -0.000001961 -0.000001519 0.000004148 -0.000001715 0.000000895 0.000005643 0.000001900 0.000003724 -0.000000321 0.000002038 -0.000001796 -0.000002647 -0.000000847 -0.000001686 -0.000000726 0.000001799 0.000006321 0.000001569 0.000009280 -0.000003774 -0.000007715 -0.000001346 -0.000003150 -0.000001396 -0.000002028 -0.000003201 -0.000010021 0.000000860 0.000007443 0.000005855 0.000000575 0.000007977 0.000004976 0.000002135 0.000006962 0.000003162 0.000001282 -0.000000737 -0.000003872 0.000005218 0.000002090 -0.000007385 268.17949999999985 AuxInfo=1/0/N:21,19,20,7,16,6,13,12,14,18,8,15,10,5,17,11,9,4,2,1,3/CRV:1.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:39O1O1OO1CCCC3C3C3C3C3C3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s8s9;s2s5;s8;s10;s11;s3s12;s13s15;s4s14;s17;s18;s3;s18;s5;s6;s6;s7;s7;s12;s13;s14;s14;s16;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000289516 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.17949999999985 0 1 AuxInfo=1/0/N:21,19,20,7,16,6,13,12,14,18,8,15,10,5,17,11,9,4,2,1,3/CRV:1.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:39O1O1OO1CCCC3C3C3C3C3C3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s8s9;s2s5;s8;s10;s11;s3s12;s13s15;s4s14;s17;s18;s3;s18;s5;s6;s6;s7;s7;s12;s13;s14;s14;s16;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29861.inp" -scrdir="/scratch/" chk=000289516-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289516 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000365 0.000070 0.103554 0.027723 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.218077e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1578.5827545095 246 576 246 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:21,19,20,7,16,6,13,12,14,18,8,15,10,5,17,11,9,4,2,1,3/CRV:1.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:39O1O1OO1CCCC3C3C3C3C3C3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s8s9;s2s5;s8;s10;s11;s3s12;s13s15;s4s14;s17;s18;s3;s18;s5;s6;s6;s7;s7;s12;s13;s14;s14;s16;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.947615 0.000000 6.444047 8.527216 0.000000 3.990640 3.895382 8.897793 0.000000 2.473531 2.437650 6.574567 3.023878 0.000000 3.731429 2.792792 6.127898 4.200342 1.544193 0.000000 4.253431 4.320963 4.919426 4.922288 2.535132 1.540177 0.000000 3.706161 5.001222 3.683070 5.482348 2.962923 2.526637 1.519191 0.000000 1.273225 3.538846 5.708423 3.848242 1.550553 2.568986 2.981612 2.556080 0.000000 2.402638 4.670606 4.221928 5.030782 2.591526 2.879109 2.554067 1.432180 1.486692 0.000000 2.910703 1.260033 7.967654 2.907116 1.535136 2.552827 3.908922 4.411323 2.575121 3.886207 0.000000 4.848694 6.337849 2.374980 6.794255 4.368775 3.795181 2.547021 1.405876 3.826748 2.447014 5.805706 0.000000 2.819447 5.836536 3.741438 6.078339 3.891969 4.274347 3.854531 2.463336 2.497291 1.421073 5.029339 2.813913 0.000000 2.938362 2.423240 8.881958 2.457272 2.627149 3.962396 5.152810 5.465513 3.190331 4.667332 1.525243 6.849885 5.583485 0.000000 5.060667 7.232357 1.395627 7.595202 5.240266 4.935722 3.852977 2.455273 4.315525 2.829810 6.617653 1.417386 2.431028 7.494643 0.000000 4.222302 7.023853 2.492786 7.289459 5.056122 5.139107 4.377242 2.858167 3.802277 2.464638 6.296595 2.464425 1.403333 6.951188 1.422397 0.000000 3.735506 3.528049 9.397254 1.269660 3.238714 4.577166 5.545431 5.976624 3.911966 5.296787 2.585416 7.339377 6.240055 1.536910 8.037628 7.560979 0.000000 4.837462 4.741701 10.739146 2.393196 4.728714 6.077956 7.039600 7.419844 5.253643 6.649786 3.948047 8.761072 7.456898 2.624467 9.378373 8.796565 1.506136 0.000000 5.931030 5.925937 11.408164 2.781392 5.655468 6.919407 7.699687 8.158465 6.237125 7.514065 5.113172 9.443497 8.334145 3.973450 10.098925 9.598897 2.553816 1.515895 0.000000 7.111904 9.599441 1.468352 9.904258 7.655435 7.373845 6.260268 4.909051 6.589601 5.141903 8.989828 3.725905 4.294511 9.775515 2.456108 2.892735 10.322666 11.587273 12.278895 0.000000 5.197397 5.107690 11.449240 3.635840 5.472700 6.851144 7.930948 8.201585 5.835442 7.287062 4.464249 9.547496 7.967275 2.984979 10.065126 9.350759 2.511681 1.364773 2.528342 12.210545 0.000000 2.904767 3.132138 6.886526 2.198685 1.117059 2.189121 2.790081 3.333204 2.131031 3.068009 2.110785 4.685108 4.326173 2.764753 5.585414 5.445889 2.795015 4.267789 4.946684 7.982838 5.234699 0.000000 3.924848 2.705583 6.143654 5.035611 2.180789 1.105388 2.187717 2.827269 2.872891 3.088535 2.808966 3.953816 4.336731 4.288094 4.987576 5.155080 5.196018 6.660515 7.655709 7.335790 7.261565 3.103105 0.000000 4.591372 2.715641 7.029257 4.144647 2.170311 1.104055 2.187064 3.485059 3.512520 3.948894 2.748005 4.668036 5.357865 4.154373 5.905296 6.202521 4.600049 6.055951 6.795201 8.334756 6.894744 2.509798 1.771028 0.000000 5.268055 4.912552 4.914380 5.874541 3.501527 2.189259 1.105248 2.162972 3.997634 3.423092 4.731876 2.683313 4.596139 6.081860 4.081147 4.876245 6.512987 8.011787 8.654352 6.335271 8.901432 3.804723 2.521538 2.537921 0.000000 4.572932 4.761009 5.325859 4.503665 2.800949 2.173548 1.110692 2.156246 3.367340 3.072262 4.197524 3.047048 4.332389 5.267260 4.317578 4.849833 5.343475 6.786575 7.240814 6.663154 7.819036 2.593710 3.095544 2.494520 1.775272 0.000000 5.833116 6.871934 2.547493 7.380448 5.018312 4.176927 2.775252 2.180795 4.730660 3.449903 6.451695 1.094887 3.908327 7.597956 2.162821 3.443070 8.025595 9.475677 10.085045 4.013734 10.331341 5.273097 4.349468 4.870406 2.498140 3.177743 0.000000 2.449356 5.965137 4.657882 6.100937 4.197730 4.878024 4.712623 3.442301 2.658354 2.160118 5.094072 3.908371 1.094880 5.379982 3.433980 2.176910 6.080933 7.152714 8.094669 4.975600 7.515481 4.629848 4.907789 5.945489 5.536090 5.150380 5.002980 0.000000 2.126236 3.125933 8.441042 2.999364 2.809425 4.266904 5.286106 5.281406 2.778838 4.243916 2.123590 6.598544 4.924396 1.114218 7.045751 6.323904 2.146191 3.034609 4.384960 9.202145 3.208296 3.034407 4.521034 4.711967 6.279932 5.460668 7.460493 4.550260 0.000000 3.785433 2.511905 9.792563 3.282323 3.530175 4.692401 6.018335 6.382937 4.122123 5.588761 2.140138 7.765232 6.464543 1.101886 8.407223 7.838466 2.186524 2.781307 4.233783 10.670028 2.716522 3.778914 4.851125 4.770153 6.870231 6.206538 8.498895 6.199665 1.809628 0.000000 4.862688 7.930382 2.787568 8.136678 6.021602 6.194397 5.470790 3.951759 4.664964 3.451359 7.184706 3.462041 2.167873 7.720120 2.199035 1.093622 8.342330 9.492873 10.301307 2.592261 9.966253 6.405148 6.163015 7.269186 5.951850 5.921367 4.351323 2.509695 6.988738 8.577274 0.000000 6.428102 5.862559 11.606800 2.772176 5.716252 6.804276 7.591602 8.243100 6.535521 7.774159 5.180716 9.533716 8.733143 4.275415 10.321897 9.963650 2.829894 2.168349 1.104902 12.578324 3.258812 4.951384 7.588872 6.511233 8.464322 7.070316 10.074013 8.618043 4.900765 4.515963 10.745240 0.000000 6.768101 6.803158 12.401369 3.872437 6.681680 7.974859 8.784687 9.202813 7.192604 8.493119 6.044701 10.484120 9.239493 4.791348 11.087451 10.518872 3.500994 2.172751 1.102614 13.220805 2.653018 6.017797 8.670559 7.852052 9.745945 8.338359 11.152125 8.916982 5.133388 4.884130 11.169105 1.797523 0.000000 5.720207 6.297842 10.864504 2.701636 5.581818 6.866929 7.444251 7.797211 6.008185 7.159784 5.331104 9.004877 7.902380 4.282275 9.597434 9.099431 2.812937 2.166866 1.104531 11.693425 3.253574 4.752930 7.684244 6.838711 8.432060 6.893802 9.650873 7.680430 4.517557 4.775838 9.768359 1.765672 1.798347 0.000000 8.167029 10.494268 2.048870 10.822944 8.566077 8.163428 6.964957 5.719068 7.583904 6.114265 9.929422 4.423180 5.357246 10.774191 3.326080 3.962893 11.297729 12.585104 13.238320 1.099357 13.246195 8.872937 8.120365 9.070642 6.903296 7.337787 4.467369 6.070079 10.240541 11.673462 3.686484 13.496641 14.196337 12.636084 0.000000 6.987501 9.821727 2.133881 9.734127 7.743103 7.654829 6.546331 5.147983 6.586327 5.203412 9.088340 4.099516 4.228057 9.726990 2.782978 2.883361 10.164787 11.349171 11.967169 1.106541 11.978671 7.959894 7.731575 8.631371 6.772125 6.817256 4.515512 4.778720 9.089499 10.661027 2.390851 12.324657 12.870404 11.311148 1.804850 0.000000 7.000475 9.502305 2.134116 10.126006 7.731053 7.486096 6.545079 5.142065 6.581870 5.194333 8.953477 4.095194 4.219944 9.726122 2.779960 2.878022 10.416525 11.666365 12.473708 1.106534 12.178854 8.188771 7.302592 8.495081 6.642099 7.090029 4.511119 4.771437 9.099000 10.549584 2.386986 12.820888 13.392332 11.951598 1.804764 1.811001 0.000000 6.181753 6.159202 12.445358 4.533690 6.555540 7.936592 8.995375 9.252951 6.879855 8.315396 5.556325 10.585111 8.935272 4.080295 11.067208 10.311568 3.514043 2.145333 2.766656 13.166144 1.096061 6.269864 8.356400 7.954644 9.971509 8.841038 11.376995 8.428411 4.248388 3.746887 10.881435 3.545841 2.427654 3.536930 14.208934 12.886597 13.135441 0.000000 4.790517 4.636441 11.171919 4.032209 5.243543 6.599867 7.770446 7.964294 5.509240 6.979476 4.100196 9.308437 7.608899 2.640083 9.777788 9.010561 2.778893 2.163368 3.539586 11.898443 1.094665 5.232162 6.852997 6.724426 8.719217 7.812823 10.129582 7.107487 2.742383 2.125814 9.599922 4.199267 3.746956 4.189918 12.948984 11.724291 11.774654 1.860189 0.000000 C17H18O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:21,19,20,7,16,6,13,12,14,18,8,15,10,5,17,11,9,4,2,1,3/CRV:1.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.1,19.1,20.1/rA:39O1O1OO1CCCC3C3C3C3C3C3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s1s5;s8s9;s2s5;s8;s10;s11;s3s12;s13s15;s4s14;s17;s18;s3;s18;s5;s6;s6;s7;s7;s12;s13;s14;s14;s16;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7396054 0.1265024 0.1202316 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= 13203 NPrTT= 67656 LenC2= 11001 LenP2D= 34917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.73D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 234 234 234 234 234 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -957.846567690481 -957.971499188173 -0.124931497692 -958.091883806709 -0.120384618536 -957.424883390822 0.667000415887 -958.204024137484 -0.779140746662 -958.253177089336 -0.049152951853 -958.255399792349 -0.002222703012 -958.255592129321 -0.000192336973 -958.255622648366 -0.000030519045 -958.255626941108 -0.000004292741 -958.255530681792 0.000096259316 -958.255530676130 0.000000005662 -958.255530858520 -0.000000182390 -958.255531039812 -0.000000181292 -958.255531052736 -0.000000012923 -958.255531053670 -0.000000000935 -958.255531053788 -0.000000000117 -958.255531053808 -0.000000000020 -958.255531054 18 9.536027586406e+02 -5.393269711005e+03 1.902828666801e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063885. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 6.66D+02 1.81D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 2.74D+02 3.51D+00. 117 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 9.08D-01 7.33D-02. 117 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 3.77D-04 2.44D-03. 81 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 4.09D-08 1.16D-05. 10 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 3.20D-12 1.51D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 1.42D-15 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 562 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.025 0.169 170.143 -22.062 17.767 149.336 504.883 -20.827 340.360 -87.361 64.701 316.245 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3304.200S 2018-04-13T11:44:41.000+02:00 -18.81024 -18.76481 -18.75850 -18.75412 -10.00175 -9.99353 -9.99301 -9.98349 -9.96352 -9.93513 -9.93238 -9.91989 -9.91970 -9.91937 -9.91802 -9.91557 -9.91184 -9.90797 -9.90790 -9.89936 -9.89447 -0.98619 -0.96079 -0.95386 -0.94752 -0.79766 -0.74978 -0.74572 -0.70799 -0.70530 -0.68593 -0.66049 -0.64329 -0.62920 -0.58188 -0.57677 -0.55854 -0.53766 -0.50802 -0.48224 -0.47818 -0.46506 -0.44988 -0.44120 -0.43761 -0.42680 -0.42043 -0.41416 -0.41001 -0.39454 -0.39432 -0.39067 -0.38144 -0.37510 -0.37078 -0.36188 -0.35826 -0.35661 -0.35360 -0.34304 -0.33644 -0.33294 -0.33011 -0.32365 -0.31526 -0.30771 -0.30064 -0.29512 -0.28812 -0.28101 -0.24823 -0.23403 -0.21579 -0.20977 -0.20773 -0.19956 -0.10436 -0.09303 -0.06614 -0.04813 -0.00321 0.00739 0.03062 0.07959 0.08324 0.09000 0.09080 0.09528 0.10510 0.10857 0.11908 0.12514 0.13262 0.14027 0.14637 0.15029 0.15399 0.15614 0.15736 0.15856 0.16479 0.16691 0.17103 0.17606 0.17822 0.18384 0.18868 0.19580 0.20335 0.20877 0.21941 0.21973 0.23198 0.23298 0.23549 0.24821 0.25355 0.26270 0.27134 0.27206 0.27431 0.28025 0.28848 0.28955 0.29374 0.29769 0.30637 0.31785 0.32014 0.32442 0.33022 0.34959 0.35070 0.35757 0.35906 0.35974 0.36322 0.37334 0.38256 0.38585 0.39157 0.39956 0.40419 0.40967 0.41888 0.42160 0.42591 0.43495 0.44717 0.45616 0.46192 0.47057 0.47641 0.47990 0.49203 0.49723 0.50726 0.50834 0.52656 0.53271 0.54616 0.54940 0.56034 0.57128 0.57636 0.58722 0.61345 0.61800 0.64266 0.67150 0.67484 0.69051 0.71100 0.72143 0.73615 0.74291 0.77378 0.78736 0.79425 0.81003 0.82207 0.83280 0.85482 0.86373 0.87241 0.88317 0.90344 0.91310 0.92296 0.93437 0.94134 0.95475 0.96712 0.97616 0.98709 1.00551 1.02226 1.03395 1.03939 1.06465 1.06837 1.07564 1.08139 1.10473 1.13028 1.14148 1.15394 1.15906 1.16490 1.17210 1.19343 1.21603 1.24298 1.25949 1.27701 1.29920 1.35461 1.36945 1.42056 1.45199 1.49763 1.65587 1.70263 1.74377 1.76798 22.29038 22.36496 22.49205 22.49964 22.52062 22.56358 22.57612 22.58585 22.61721 22.62177 22.66214 22.68029 22.68511 22.68939 22.70688 22.73008 22.78510 41.52279 41.54029 41.55068 41.56818 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.253137 -0.186280 -0.257441 -0.230195 -0.279818 -0.465009 -0.581945 0.443754 0.056471 0.112757 0.158588 -0.558055 -0.354152 -0.640315 0.338192 -0.375311 0.149363 0.359140 -0.767678 -0.535651 -0.629810 0.324727 0.238197 0.234401 0.236803 0.230819 0.263481 0.278514 0.320392 0.253145 0.248033 0.244640 0.213290 0.248128 0.249628 0.226889 0.227003 0.226434 0.232008 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C C C C C C C C C C C -0.253137 -0.186280 -0.257441 -0.230195 0.044909 0.007589 -0.114323 0.443754 0.056471 0.112757 0.158588 -0.294574 -0.075638 -0.066778 0.338192 -0.127278 0.149363 0.359140 -0.061620 0.167869 -0.171368 0.00000 -9.93324371e-01 -1.07260987e+00 2.29834545e-01 3.09024810e+02 1.69391815e-01 1.70142834e+02 -2.20621379e+01 1.77672464e+01 1.49336153e+02 -9.8341 -5.0682 -0.0008 -0.0006 -0.0004 7.0802 13.4770 16.5425 32.6105 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6311 16.2920 32.5894 51.8347 67.9507 79.3491 102.9428 110.7510 141.8273 148.9526 167.5770 188.5342 215.0315 221.4229 226.1700 266.8420 290.3994 325.7415 329.8406 338.0255 344.8188 376.9582 413.8766 443.8105 450.4726 454.7504 482.6850 528.9834 551.0399 555.7534 576.6061 587.4811 608.9505 640.1323 652.9747 692.6055 710.0505 735.9176 766.3510 800.1873 827.9585 843.5335 880.3914 886.6624 901.4000 914.1614 934.9676 967.2382 972.2877 984.0056 991.9583 999.6271 1017.0016 1044.4592 1051.8152 1066.2975 1096.8906 1111.0884 1122.3038 1135.1714 1145.2065 1162.1528 1176.7542 1178.5251 1208.7033 1235.8736 1255.1915 1261.7284 1268.0680 1278.5626 1296.4942 1329.9079 1333.1695 1356.5749 1385.7052 1395.9329 1401.9185 1426.5133 1434.6120 1446.3648 1450.4685 1453.8182 1468.1821 1468.7936 1471.3820 1472.4651 1485.5511 1541.7649 1564.7390 1571.2538 1616.7625 1624.9882 1643.4450 2897.7288 2919.2257 2960.5162 2969.0962 2992.8460 3014.2401 3042.1031 3061.3784 3075.1801 3076.1490 3082.4445 3104.2301 3105.1397 3132.2161 3150.1509 3152.3728 3171.4709 3206.5550 4.6265 4.8577 4.7129 4.6874 4.9275 4.9354 6.4729 4.3113 2.5143 1.2210 3.3789 4.4055 1.4503 3.3073 2.5791 2.8814 4.2235 3.9050 4.5869 3.3750 3.8016 3.5213 3.4591 4.5269 2.8002 3.6299 5.8998 4.1019 3.5309 3.5175 4.8751 1.9731 4.0723 4.5921 3.1012 1.5464 5.6713 3.4681 3.4301 3.2643 1.5575 2.8159 4.4529 1.9948 1.8766 2.6774 2.2119 1.5444 2.1431 1.3822 1.4211 3.2155 3.0874 2.2420 1.5539 2.3891 2.0235 1.2590 1.7399 1.8222 1.4610 1.2598 1.4810 1.5785 1.5894 2.0540 1.7273 3.3186 1.8207 1.5089 1.6175 1.5518 2.6097 1.5240 8.0989 1.2130 1.1347 1.2289 1.2689 3.2097 1.0452 1.1373 1.0500 1.0937 1.0714 1.1078 2.4901 9.9263 8.0263 7.2294 9.0786 7.3152 4.4779 1.0788 1.0670 1.0666 1.0325 1.0361 1.0628 1.0921 1.1044 1.1030 1.0967 1.0900 1.1012 1.0631 1.1002 1.0881 1.0915 1.0958 1.1138 0.0004 0.0008 0.0029 0.0074 0.0134 0.0183 0.0404 0.0312 0.0298 0.0160 0.0559 0.0923 0.0395 0.0955 0.0777 0.1209 0.2099 0.2441 0.2940 0.2272 0.2663 0.2948 0.3491 0.5253 0.3348 0.4423 0.8099 0.6763 0.6317 0.6401 0.9550 0.4012 0.8897 1.1087 0.7791 0.4371 1.6846 1.1066 1.1869 1.2315 0.6291 1.1805 2.0335 0.9240 0.8984 1.3183 1.1392 0.8513 1.1937 0.7886 0.8239 1.8931 1.8814 1.4410 1.0129 1.6005 1.4344 0.9157 1.2912 1.3835 1.1289 1.0025 1.2083 1.2917 1.3681 1.8484 1.6034 3.1127 1.7249 1.4533 1.6019 1.6170 2.7328 1.6524 9.1625 1.3926 1.3140 1.4733 1.5387 3.9561 1.2955 1.4163 1.3336 1.3902 1.3666 1.4151 3.2377 13.9019 11.5785 10.5159 13.9818 11.3809 7.1258 5.3369 5.3571 5.5077 5.3628 5.4678 5.6895 5.9548 6.0983 6.1455 6.1145 6.1021 6.2520 6.0393 6.3594 6.3620 6.3906 6.4938 6.7471 1.9123 0.9262 0.8623 0.8144 2.2287 1.8018 7.1890 6.7489 1.2029 0.3868 2.6516 6.0353 0.0686 21.3549 4.7808 6.4313 6.8329 19.0100 1.9149 0.2815 3.7828 4.4513 0.4603 15.3033 1.0148 5.1329 6.6566 0.4479 1.4371 27.1752 43.9158 20.7968 24.3958 4.7831 6.9877 0.1718 1.5101 1.5905 4.2332 3.9127 29.9885 4.2593 4.8801 24.0847 42.8954 31.7284 14.8042 19.4573 41.2485 2.9761 9.7984 62.3753 2.1061 19.4532 6.8007 78.3129 21.1489 0.3050 128.0825 42.0137 18.8533 38.7014 14.5818 8.2833 195.9676 0.8874 46.2624 614.2922 16.9440 82.6712 21.8358 7.5379 79.8535 51.8988 20.0030 48.6664 74.9686 3.4791 6.7138 3.4034 14.2599 15.0154 14.0676 9.6335 28.8831 56.0208 14.7522 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