Gaussian 09 GINC-KIMIK2019 CBGUSER 000234729 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 332.1803999999998 0 1 AuxInfo=1/0/N:25,20,18,19,22,23,12,11,24,17,16,21,15,13,14,10,9,8,7,6,5,1,3,2,4/E:(3,4)(5,6)(14,15)(22,24)(23,25)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,23.1,25.1/rA:43OOO1O1O1O1O1NNCCCC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s1s3s10;s2s4s10;s5s12;s15;s6s8;s16;s16;s17;s9;s18s21;s19s21;s7s9;s24;s11;s11;s12;s12;s8;s18;s19;s20;s20;s20;s22;s23;s1;s2;s9;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26981.inp" -scrdir="/scratch/" chk=000234729.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234729 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 16 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 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 R42 R43 1 1 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 16 16 17 18 18 19 19 20 20 20 21 21 22 23 24 25 25 25 13 38 14 39 13 14 15 17 24 10 17 30 21 24 40 11 13 14 12 26 27 15 28 29 16 18 19 20 22 31 23 32 33 34 35 22 23 36 37 25 41 42 43 1.3626 1.0008 1.3775 0.9992 1.2041 1.2009 1.2147 1.2147 1.2119 1.4739 1.4114 1.0211 1.4254 1.421 1.0234 1.5434 1.5577 1.5437 1.5275 1.118 1.1182 1.5176 1.1109 1.1128 1.4893 1.408 1.403 1.4996 1.3904 1.0965 1.3922 1.0914 1.0975 1.1041 1.1005 1.4138 1.4075 1.0871 1.0961 1.5017 1.0986 1.0986 1.1046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 10 10 17 21 21 24 8 8 8 11 11 13 10 10 10 12 12 26 11 11 11 15 15 28 1 1 3 2 2 4 5 5 12 15 15 18 6 6 8 16 16 22 16 16 23 17 17 17 33 33 34 9 9 22 18 18 21 19 19 21 7 7 9 24 24 24 41 41 42 1 2 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 39 39 17 17 17 30 30 30 10 10 30 30 24 24 40 40 21 21 40 40 8 8 8 13 13 13 14 14 14 8 8 11 11 14 14 8 8 11 11 13 13 10 10 10 26 26 26 27 27 27 11 11 28 28 29 29 5 5 12 12 15 15 19 19 15 15 18 18 6 6 6 8 8 8 16 16 31 31 16 16 32 32 9 9 23 23 9 9 22 22 7 7 7 9 9 9 1 1 2 2 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 24 24 24 24 24 24 13 13 14 14 10 10 10 10 10 10 17 17 17 17 21 21 21 21 24 24 24 24 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25 25 25 25 3 10 4 10 11 13 14 11 13 14 6 20 6 20 22 23 22 23 7 25 7 25 12 26 27 12 26 27 12 26 27 1 3 1 3 1 3 2 4 2 4 2 4 15 28 29 15 28 29 15 28 29 5 16 5 16 5 16 18 19 18 19 22 31 22 31 23 32 23 32 33 34 35 33 34 35 21 36 21 36 21 37 21 37 18 36 18 36 19 37 19 37 41 42 43 41 42 43 -0.9544 179.3297 0.5208 179.1929 -52.9679 69.8428 -174.3979 127.6982 -109.4911 6.2682 0.4858 -179.1923 179.7885 0.1103 179.7557 -0.2094 -0.264 179.771 -0.1241 179.8946 179.8961 -0.0853 -54.5672 67.8512 -178.7976 -175.2661 -52.8477 60.5035 68.1216 -169.46 -56.1088 -139.5961 40.7085 -15.3758 164.9289 102.1655 -77.5299 29.0635 -152.4116 -95.3782 83.1468 145.2042 -36.2708 -150.9985 86.9665 -28.9979 87.3055 -34.7295 -150.6939 -27.4192 -149.4542 94.5814 8.6726 -171.5099 130.4961 -49.6864 -114.5767 65.2408 -9.0346 170.5389 171.1469 -9.2796 179.9884 0.0773 0.3953 -179.5158 -179.7778 -0.0172 -0.2103 179.5502 124.716 5.0945 -113.0212 -55.6199 -175.2414 66.643 -0.2665 179.8228 179.6433 -0.2674 -0.0977 179.9232 -179.8629 0.158 179.9859 -0.1046 -0.0481 179.8614 -179.807 0.172 0.2288 -179.7921 -118.666 118.672 0.0129 61.3149 -61.3471 179.9938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 258 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 13592 LenP2D= 41900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.04D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00031 0.00134 0.00143 0.00279 0.00331 0.00366 0.00711 0.00762 0.00889 0.01256 0.01374 0.01405 0.01661 0.01802 0.01857 0.01944 0.02031 0.02043 0.02068 0.02092 0.02100 0.02121 0.02131 0.02239 0.03189 0.03283 0.03704 0.03739 0.04041 0.04091 0.04424 0.04655 0.05251 0.05890 0.06143 0.06423 0.07054 0.07457 0.07566 0.08221 0.08671 0.09395 0.11810 0.12238 0.13815 0.15245 0.15454 0.15727 0.15906 0.15962 0.15996 0.16004 0.16006 0.16046 0.16062 0.16216 0.16326 0.16409 0.17207 0.17939 0.20426 0.21579 0.22024 0.22565 0.22786 0.23037 0.23392 0.24013 0.24221 0.24673 0.24832 0.24994 0.25139 0.25285 0.25629 0.25705 0.26136 0.26881 0.28701 0.29673 0.30355 0.31292 0.31429 0.31806 0.31886 0.32111 0.32511 0.32712 0.33181 0.33320 0.33538 0.33723 0.33744 0.33921 0.33979 0.34033 0.34174 0.34686 0.35150 0.36079 0.36639 0.38701 0.40827 0.40941 0.41560 0.43090 0.43844 0.44169 0.44316 0.44611 0.45727 0.47413 0.47575 0.47788 0.49090 0.51369 0.53206 0.79795 0.92903 0.97590 1.00850 1.03373 RFO step: Lambda=-4.61417804D-09. 1 2 3 0.00115245 0.00000228 0.00000000 0.00000220 0.00000003 0.00000003 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 R42 R43 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 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 2.61593 1.88108 2.65270 1.87994 2.35563 2.35036 2.39481 2.39873 2.38992 2.78084 2.62023 1.93145 2.68261 2.64891 1.93257 2.94862 2.96337 2.91907 2.90485 2.08109 2.08066 2.89933 2.09524 2.09794 2.83152 2.68853 2.68445 2.87552 2.64677 2.06894 2.65963 2.06915 2.08513 2.08366 2.08708 2.69338 2.68735 2.07467 2.06157 2.88471 2.08590 2.08597 2.08494 1.90860 1.91540 2.10377 2.04832 2.11111 2.24777 2.01048 2.02494 1.96788 1.88486 1.91919 1.95819 1.89214 1.83709 1.95849 1.88087 1.89493 1.92802 1.93055 1.86792 1.95631 1.92527 1.94042 1.89864 1.88592 1.85374 2.16027 1.95841 2.16219 2.13670 1.96258 2.18378 2.10872 2.10601 2.06845 2.06875 2.15014 2.06429 2.11769 2.14420 2.02123 2.10803 2.06040 2.11475 2.12446 2.09708 2.06164 1.97907 1.90494 1.90037 1.90513 1.89813 1.87332 2.04775 2.14953 2.08591 2.10165 2.09114 2.09039 2.08202 2.12059 2.08057 2.15511 2.12835 1.99972 1.99247 1.90115 1.90005 1.89767 1.89921 1.86948 -0.05612 -3.12701 0.04071 -3.11766 -1.24952 0.92406 2.91988 2.10349 -2.00612 -0.01029 0.05583 -3.07329 2.97834 -0.15078 -3.13924 0.00188 -0.00069 3.14042 -0.00360 3.13422 3.14106 -0.00431 -1.02259 1.10382 3.12130 3.12776 -1.02901 0.98847 1.10652 -3.05025 -1.03277 -2.50373 0.70866 -0.32437 2.88802 1.72992 -1.34087 0.01896 -3.13995 -2.13966 0.98461 2.04508 -1.11383 3.05987 0.94135 -1.11041 0.96060 -1.15792 3.07350 -1.10432 3.06035 1.00858 0.00211 -3.13955 2.13587 -1.00579 -2.14193 0.99959 0.00826 -3.13190 -3.13327 0.00976 -3.14006 0.00079 0.00017 3.14102 3.13962 -0.00137 -0.00054 -3.14153 2.97559 0.84781 -1.19205 -0.17868 -2.30646 1.93686 0.00057 3.14151 -3.14025 0.00069 0.00016 -3.14144 3.14116 -0.00044 3.14018 -0.00076 -0.00096 3.14129 -3.14052 0.00108 0.00059 -3.14099 -3.09824 1.06043 -0.97256 0.04706 -2.07746 2.17274 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 0.00001 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 0.00000 0.00000 0.00000 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 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-0.00467 -0.00464 -0.00460 2.61595 1.88109 2.65269 1.87994 2.35564 2.35038 2.39485 2.39872 2.38990 2.78083 2.62026 1.93145 2.68260 2.64893 1.93257 2.94862 2.96341 2.91909 2.90485 2.08109 2.08064 2.89931 2.09521 2.09797 2.83150 2.68853 2.68445 2.87554 2.64677 2.06894 2.65963 2.06915 2.08513 2.08364 2.08710 2.69338 2.68735 2.07467 2.06156 2.88472 2.08589 2.08594 2.08497 1.90861 1.91541 2.10379 2.04830 2.11106 2.24776 2.01048 2.02495 1.96793 1.88487 1.91918 1.95816 1.89214 1.83707 1.95846 1.88088 1.89491 1.92804 1.93055 1.86797 1.95632 1.92529 1.94038 1.89878 1.88580 1.85374 2.16027 1.95840 2.16220 2.13671 1.96259 2.18376 2.10871 2.10601 2.06847 2.06878 2.15012 2.06428 2.11769 2.14424 2.02118 2.10804 2.06039 2.11476 2.12447 2.09708 2.06164 1.97903 1.90497 1.90036 1.90516 1.89809 1.87334 2.04775 2.14954 2.08590 2.10166 2.09114 2.09039 2.08203 2.12059 2.08057 2.15512 2.12833 1.99973 1.99250 1.90099 1.90016 1.89772 1.89918 1.86946 -0.05606 -3.12703 0.04067 -3.11762 -1.24932 0.92426 2.92006 2.10400 -2.00562 -0.00981 0.05600 -3.07305 2.97820 -0.15085 -3.13937 0.00170 -0.00073 3.14034 -0.00362 3.13454 3.14095 -0.00407 -1.02272 1.10370 3.12122 3.12762 -1.02915 0.98837 1.10642 -3.05035 -1.03283 -2.50411 0.70820 -0.32470 2.88761 1.72956 -1.34131 0.01869 -3.14013 -2.13998 0.98438 2.04480 -1.11402 3.05995 0.94125 -1.11051 0.96069 -1.15802 3.07341 -1.10430 3.06018 1.00843 0.00279 -3.13894 2.13666 -1.00506 -2.14114 1.00032 0.00799 -3.13223 -3.13347 0.00950 -3.14006 0.00080 0.00023 3.14108 3.13966 -0.00133 -0.00056 -3.14155 2.97450 0.84668 -1.19322 -0.17984 -2.30766 1.93562 0.00052 3.14148 -3.14031 0.00065 0.00014 -3.14148 3.14114 -0.00048 3.14014 -0.00082 -0.00096 3.14127 -3.14044 0.00118 0.00062 -3.14095 -3.10258 1.05612 -0.97682 0.04238 -2.08210 2.16814 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000003 0.008796 0.001152 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.130793e-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 R41 R42 R43 1 1 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 16 16 17 18 18 19 19 20 20 20 21 21 22 23 24 25 25 25 13 38 14 39 13 14 15 17 24 10 17 30 21 24 40 11 13 14 12 26 27 15 28 29 16 18 19 20 22 31 23 32 33 34 35 22 23 36 37 25 41 42 43 1.3843 0.9954 1.4037 0.9948 1.2465 1.2438 1.2673 1.2694 1.2647 1.4716 1.3866 1.0221 1.4196 1.4017 1.0227 1.5603 1.5681 1.5447 1.5372 1.1013 1.101 1.5343 1.1088 1.1102 1.4984 1.4227 1.4205 1.5217 1.4006 1.0948 1.4074 1.0949 1.1034 1.1026 1.1044 1.4253 1.4221 1.0979 1.0909 1.5265 1.1038 1.1038 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 13 14 10 10 17 21 21 24 8 8 8 11 11 13 10 10 10 12 12 26 11 11 11 15 15 28 1 1 3 2 2 4 5 5 12 15 15 18 6 6 8 16 16 22 16 16 23 17 17 17 33 33 34 9 9 22 18 18 21 19 19 21 7 7 9 24 24 24 41 41 42 1 2 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 38 39 17 30 30 24 40 40 11 13 14 13 14 14 12 26 27 26 27 27 15 28 29 28 29 29 3 10 10 4 10 10 12 16 16 18 19 19 8 20 20 22 31 31 23 32 32 33 34 35 34 35 35 22 23 23 21 36 36 21 37 37 9 25 25 41 42 43 42 43 43 109.3548 109.7441 120.5372 117.3601 120.9578 128.7877 115.1917 116.0204 112.7513 107.9946 109.9613 112.196 108.4118 105.2573 112.213 107.7661 108.5718 110.4676 110.6126 107.024 112.0885 110.3098 111.1777 108.7842 108.0554 106.2115 123.7746 112.2085 123.8841 122.4237 112.4475 125.1211 120.8207 120.6656 118.5137 118.5309 123.1939 118.2752 121.3345 122.8536 115.8078 120.7814 118.0522 121.1664 121.7229 120.1539 118.1233 113.3924 109.1448 108.883 109.1557 108.7551 107.3331 117.3275 123.1589 119.5136 120.4158 119.8136 119.7705 119.2911 121.5009 119.208 123.4789 121.9452 114.5755 114.16 108.9279 108.865 108.7285 108.8164 107.1131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 39 39 17 17 17 30 30 30 10 10 30 30 24 24 40 40 21 21 40 40 8 8 8 13 13 13 14 14 14 8 8 11 11 14 14 8 8 11 11 13 13 10 10 10 26 26 26 27 27 27 11 11 28 28 29 29 5 5 12 12 15 15 19 19 15 15 18 18 6 6 6 8 8 8 16 16 31 31 16 16 32 32 9 9 23 23 9 9 22 22 7 7 7 9 9 1 1 2 2 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 24 24 24 24 24 13 13 14 14 10 10 10 10 10 10 17 17 17 17 21 21 21 21 24 24 24 24 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25 25 25 3 10 4 10 11 13 14 11 13 14 6 20 6 20 22 23 22 23 7 25 7 25 12 26 27 12 26 27 12 26 27 1 3 1 3 1 3 2 4 2 4 2 4 15 28 29 15 28 29 15 28 29 5 16 5 16 5 16 18 19 18 19 22 31 22 31 23 32 23 32 33 34 35 33 34 35 21 36 21 36 21 37 21 37 18 36 18 36 19 37 19 37 41 42 43 41 42 -3.2154 -179.1642 2.3326 -178.629 -71.592 52.9446 167.2971 120.5214 -114.942 -0.5896 3.1989 -176.0865 170.6466 -8.6388 -179.8652 0.1076 -0.0398 179.933 -0.2065 179.5773 179.9693 -0.2469 -58.5904 63.2442 178.8374 179.2076 -58.9578 56.6354 63.3988 -174.7666 -59.1735 -143.4533 40.6031 -18.585 165.4714 99.1173 -76.8264 1.0865 -179.9058 -122.5934 56.4143 117.1745 -63.8178 175.3178 53.9356 -63.622 55.0383 -66.3439 176.0984 -63.2729 175.3449 57.7872 0.1209 -179.883 122.3761 -57.6278 -122.7238 57.2724 0.4731 -179.4447 -179.523 0.5592 -179.912 0.045 0.0099 179.967 179.8869 -0.0784 -0.0311 -179.9965 170.4888 48.576 -68.2993 -10.2378 -132.1506 110.9741 0.0328 179.9952 -179.923 0.0394 0.0093 -179.9914 179.9753 -0.0254 179.9191 -0.0433 -0.0547 179.9829 -179.9386 0.0621 0.0336 -179.9657 -177.5163 60.7581 -55.7237 2.6962 -119.0294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.1803999999998 AuxInfo=1/0/N:25,20,18,19,22,23,12,11,24,17,16,21,15,13,14,10,9,8,7,6,5,1,3,2,4/E:(3,4)(5,6)(14,15)(22,24)(23,25)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,23.1,25.1/rA:43OOO1O1O1O1O1NNCCCC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s1s3s10;s2s4s10;s5s12;s15;s6s8;s16;s16;s17;s9;s18s21;s19s21;s7s9;s24;s11;s11;s12;s12;s8;s18;s19;s20;s20;s20;s22;s23;s1;s2;s9;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.552671 0.000000 2.245160 4.145886 0.000000 3.407940 2.240884 3.476133 0.000000 4.659950 4.882242 6.282616 4.703982 0.000000 3.592529 4.764621 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13231 0.85941 0.95299 0.87339 1.15937 1.07334 1.23456 0.35932 0.27093 0.47352 1.13230 0.85945 0.94747 0.88065 1.21001 1.17599 1.08310 0.44862 0.39562 0.31071 1.13246 0.85919 0.97524 0.83090 1.12590 1.23893 1.04499 0.22475 0.39030 0.36640 1.13246 0.85917 0.97764 0.82957 1.08450 1.13189 1.19153 0.34629 0.31085 0.28918 1.13244 0.85923 0.97240 0.84462 1.33250 1.10988 0.96490 0.42491 0.20480 0.34104 1.13241 0.85926 0.96888 0.84378 1.02267 1.19224 1.20561 0.37395 0.29939 0.32737 1.13242 0.85926 0.97118 0.83832 1.27094 1.13731 1.01109 0.36301 0.26278 0.36846 1.15916 0.83112 0.81439 0.76915 1.19915 0.93898 0.97165 0.51403 0.14340 0.10991 1.15917 0.83110 0.82338 0.75814 0.96576 0.98079 1.16320 0.15233 0.14077 0.49127 1.17435 0.81384 0.73270 0.56783 0.89788 0.82408 0.85237 0.00699 -0.05660 0.02062 1.17422 0.81409 0.71520 0.69288 0.82956 0.90286 0.94582 0.00093 0.13691 0.24414 1.17418 0.81404 0.71677 0.69295 0.87471 0.90682 0.92527 0.08292 0.15887 0.21629 1.17456 0.81384 0.80557 0.19604 0.92376 0.80072 0.74134 0.13485 0.08777 0.17109 1.17456 0.81378 0.80477 0.23045 0.75491 0.78540 0.92784 0.15727 0.11499 0.14014 1.17454 0.81370 0.79055 0.31705 0.94398 0.88170 0.67489 0.03737 0.07905 0.17236 1.17430 0.81381 0.75238 0.45599 0.91076 0.92305 0.79949 -0.07441 -0.29999 0.23157 1.17452 0.81415 0.79757 0.20836 0.73396 0.92794 0.84031 0.14259 0.02353 0.07552 1.17438 0.81397 0.75435 0.54991 0.92476 0.96087 0.73213 0.05692 0.17598 0.21097 1.17436 0.81390 0.75133 0.58278 0.94510 0.93708 0.74400 0.07102 0.09854 0.24033 1.17414 0.81429 0.72452 0.72160 0.93298 0.87957 0.94672 0.21324 0.15577 0.25786 1.17441 0.81401 0.76927 0.30427 0.82121 0.95634 0.79165 -0.10781 -0.19922 0.19161 1.17430 0.81405 0.74510 0.55925 0.94081 0.90965 0.79692 0.18009 0.08475 0.26280 1.17430 0.81398 0.74650 0.56595 0.91546 0.95902 0.77085 0.01786 0.16968 0.23372 1.17452 0.81414 0.79652 0.21747 0.92453 0.83767 0.73725 0.03549 0.07816 0.14825 1.17415 0.81429 0.72477 0.72176 0.87380 0.95347 0.93177 0.14618 0.27128 0.20730 0.49895 0.21166 0.49810 0.21241 0.50766 0.23096 0.50493 0.23428 0.48950 0.17648 0.50979 0.21471 0.51976 0.22778 0.50829 0.25285 0.50365 0.23580 0.50549 0.24299 0.51919 0.24991 0.50249 0.18808 0.46683 0.14351 0.46439 0.14188 0.49693 0.19384 0.50690 0.24835 0.50684 0.24795 0.50301 0.23010 -6.0181 1.9161 1.2226 6.4330 -115.3731 -143.0028 -148.1512 19.5783 3.0743 6.4156 20.1359 -7.4938 -12.6422 19.5783 3.0743 6.4156 -431.3806 12.0130 39.1016 69.2560 -124.4858 -40.9570 -7.9215 26.2344 -20.2887 19.1867 -11654.4685 -1911.0757 -1116.0490 92.7277 -131.0956 237.8242 157.0279 7.7615 248.9688 -2503.5794 -2692.1494 -485.5775 143.3875 -74.8129 82.7836 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 0 0 0 0 332.1803999999998 AuxInfo=1/0/N:25,20,18,19,22,23,12,11,24,17,16,21,15,13,14,10,9,8,7,6,5,1,3,2,4/E:(3,4)(5,6)(14,15)(22,24)(23,25)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,23.1,25.1/rA:43OOO1O1O1O1O1NNCCCC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s1s3s10;s2s4s10;s5s12;s15;s6s8;s16;s16;s17;s9;s18s21;s19s21;s7s9;s24;s11;s11;s12;s12;s8;s18;s19;s20;s20;s20;s22;s23;s1;s2;s9;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.514772 0.000000 2.321363 3.751213 0.000000 3.385223 2.321570 3.718044 0.000000 4.864590 5.952152 6.434376 5.219596 0.000000 3.409774 4.812574 3.158713 5.245177 5.020851 0.000000 11.454929 8.998766 11.906225 9.678972 7.755013 10.560773 0.000000 3.600743 2.584623 2.866435 3.659822 4.992278 2.316115 9.292792 0.000000 10.805818 9.280831 11.672575 9.515097 6.462993 10.088627 2.349503 9.210736 0.000000 2.452827 2.452051 2.488491 2.478640 4.332600 2.801134 9.487292 1.471558 9.197513 0.000000 2.721511 3.545050 3.766932 3.023216 2.781966 3.149558 8.763790 2.525099 8.143649 1.560343 0.000000 4.242038 3.641684 5.033342 3.566862 2.439741 4.078474 7.226920 3.033330 6.683308 2.571210 1.537179 0.000000 1.384291 3.461464 1.246545 3.018284 5.226690 2.796828 11.036198 2.459745 10.649203 1.568149 2.596629 3.967315 0.000000 3.272313 1.403748 3.116997 1.243759 5.044364 4.299786 9.319687 2.470550 9.253990 1.544706 2.518596 3.036270 2.473884 0.000000 5.095871 5.143849 6.295257 4.769260 1.267281 4.956489 6.768190 4.424664 5.765016 3.938659 2.547666 1.534261 5.143374 4.463164 0.000000 6.560829 5.916802 7.613302 5.796437 2.405840 6.167720 5.355433 5.454553 4.268358 5.173918 3.938040 2.606516 6.510042 5.494786 1.498374 0.000000 3.923231 3.944724 3.159301 4.895390 5.304568 1.269353 9.917556 1.386568 9.713348 2.482239 3.183881 3.800925 2.929568 3.771694 4.929175 5.981228 0.000000 7.528321 7.312468 8.801908 7.006370 2.828791 7.190167 5.381965 6.756165 3.722639 6.424243 5.057686 3.901270 7.652713 6.807030 2.511097 1.422709 7.155880 0.000000 7.237914 5.626114 7.931168 5.938437 3.705870 6.627522 4.267198 5.511630 3.764557 5.454506 4.536041 3.012741 6.942726 5.539253 2.567817 1.420548 6.170520 2.440657 0.000000 5.399704 4.685381 4.270146 6.107427 6.470335 2.454056 10.068621 2.464774 10.097133 3.843062 4.575962 4.884235 4.319333 4.900948 5.966879 6.783165 1.521660 7.951524 6.752297 0.000000 9.388358 8.039326 10.290041 8.202144 5.089282 8.740762 2.989108 7.884564 1.419575 7.816186 6.729744 5.282954 9.249046 7.926734 4.347990 2.850285 8.400481 2.452429 2.441631 8.885351 0.000000 8.879789 8.250267 10.052458 8.103343 4.229250 8.400604 4.391628 7.848881 2.429873 7.626416 6.342755 5.060985 8.932978 7.899672 3.808003 2.454658 8.266356 1.400609 2.812819 8.913377 1.425275 0.000000 8.642784 6.797792 9.302813 7.202466 4.875760 7.930017 2.909041 6.808473 2.499175 6.833442 5.943024 4.419799 8.337760 6.838877 3.859184 2.470080 7.432403 2.835080 1.407418 7.862169 1.422082 2.459819 0.000000 11.699226 9.679234 12.364813 10.141109 7.612892 10.870531 1.264692 9.802439 1.401744 9.903449 9.005239 7.490947 11.414134 9.839383 6.779842 5.293870 10.357725 4.985292 4.479717 10.599440 2.544238 3.778665 3.077062 0.000000 13.160832 11.198358 13.877270 11.626050 8.923322 12.314400 2.443908 11.311811 2.464752 11.412608 10.474813 8.973460 12.913449 11.354463 8.178645 6.681194 11.829668 6.183401 5.971454 12.036468 3.845069 4.855623 4.579746 1.526522 0.000000 2.754338 4.425810 3.914780 4.026257 2.668203 2.523152 9.192993 2.781835 8.414199 2.167050 1.101265 2.181652 2.798502 3.463234 2.765975 4.196680 2.928390 5.153210 4.964589 4.329404 7.003521 6.481970 6.342588 9.350529 10.784620 0.000000 2.452877 3.985431 4.028402 2.751261 2.781901 3.965842 9.205740 3.451671 8.454756 2.177451 1.101038 2.183318 2.792446 2.724771 2.832667 4.247985 4.151440 5.224128 4.985523 5.598562 7.045234 6.544193 6.364674 9.378357 10.818706 1.770611 0.000000 4.788072 3.604002 5.153311 4.179236 3.156623 3.807993 6.927257 2.653551 6.597803 2.776529 2.185267 1.108751 4.251908 3.367131 2.163057 2.854745 3.296358 4.196350 2.919753 4.112703 5.247744 5.211460 4.255750 7.290506 8.786886 2.570514 3.100613 0.000000 4.644852 3.197775 5.317924 3.061170 3.151106 4.921532 6.921384 3.446168 6.584371 2.867234 2.197370 1.110180 4.309338 2.723047 2.154597 2.841092 4.485584 4.178257 2.912763 5.508455 5.233917 5.193593 4.247180 7.280920 8.777978 3.108889 2.530995 1.774579 0.000000 4.410782 2.067499 3.365024 3.770728 5.668206 3.230556 9.055041 1.022080 9.230897 2.143034 3.270606 3.456806 3.174022 2.527917 4.922323 5.759816 2.103624 7.129561 5.564101 2.626834 7.965605 8.108333 6.771317 9.684762 11.199803 3.700139 4.150351 2.942340 3.614809 0.000000 7.324143 7.760854 8.821551 7.209804 2.467225 7.164799 6.425043 7.023954 4.607336 6.568663 5.085399 4.202070 7.631673 7.080409 2.676266 2.165133 7.321466 1.094836 3.425057 8.228961 3.452661 2.178888 3.929696 5.936205 7.029995 5.031899 5.121585 4.638467 4.619255 7.530607 0.000000 6.825575 4.673151 7.248097 5.276462 4.064678 6.164852 4.682563 4.755967 4.645871 4.807545 4.164544 2.647314 6.353964 4.767857 2.807730 2.186210 5.541980 3.439807 1.094946 6.066766 3.424447 3.907667 2.152334 5.144853 6.668791 4.724833 4.722010 2.370785 2.374205 4.667735 4.336215 0.000000 5.963014 4.302925 4.722777 6.060303 6.772399 3.362520 9.500445 2.581996 9.767555 4.053402 4.862415 4.908389 4.777250 4.817813 6.077727 6.722862 2.205940 7.963960 6.463307 1.103405 8.615003 8.816286 7.485639 10.139250 11.579647 4.831515 5.903807 4.027400 5.358908 2.315370 8.380407 5.668801 0.000000 5.983300 5.578485 5.143519 6.898269 6.438382 2.714208 9.936062 3.251635 9.857483 4.542126 4.967783 5.149931 5.064335 5.716116 5.999083 6.717969 2.152148 7.761992 6.745596 1.102627 8.690684 8.672826 7.777342 10.390348 11.774087 4.538690 6.019532 4.311264 5.905326 3.520243 8.008362 6.190564 1.797704 0.000000 5.650694 5.199874 4.195149 6.604297 7.371788 2.828105 11.139228 3.122187 11.200990 4.405845 5.322049 5.822672 4.538356 5.426729 6.946930 7.838026 2.150120 9.004297 7.831781 1.104435 9.986398 9.996684 8.954741 11.692412 13.128853 5.047487 6.268410 5.131276 6.416105 3.249391 9.236376 7.122071 1.794693 1.777971 0.000000 9.668202 9.304481 10.965224 9.045624 4.878694 9.233891 4.898935 8.836692 2.640137 8.575856 7.224693 6.030092 9.819623 8.892696 4.677717 3.447190 9.188935 2.167033 3.910687 9.846632 2.188748 1.097868 3.454331 4.038725 4.811880 7.286249 7.357648 6.223044 6.203524 9.144189 2.513101 5.005526 9.800682 9.545151 10.922113 0.000000 9.282583 6.923216 9.727151 7.579932 5.848850 8.467674 2.188811 7.150905 2.741087 7.299786 6.597238 5.060632 8.847536 7.172625 4.750433 3.463435 7.829757 3.925915 2.185290 8.111033 2.174066 3.444513 1.090933 2.781251 4.297453 7.067094 7.074711 4.766695 4.762100 6.960376 5.020593 2.493822 7.596308 8.066865 9.186918 4.350246 0.000000 0.995426 5.238641 2.409769 4.097609 5.739459 3.886587 12.449688 4.336207 11.784577 3.322407 3.707944 5.233855 1.954608 4.058885 6.054761 7.530891 4.507965 8.458485 8.230752 5.908717 10.366236 9.823217 9.635727 12.690254 14.148339 3.637761 3.409693 5.748294 5.630765 5.120279 8.197904 7.815859 6.544674 6.505940 5.992507 10.583568 10.276451 0.000000 5.160095 0.994822 4.436557 2.409706 6.570864 5.789451 9.115281 3.578991 9.527696 3.318880 4.304674 4.302281 4.204651 1.975777 5.731593 6.393665 4.935147 7.770838 6.003204 5.625289 8.344145 8.634402 7.081411 9.847340 11.345901 5.265043 4.578163 4.358091 3.644771 3.016128 8.263714 5.039120 5.166950 6.530734 6.100142 9.689127 7.122213 5.838562 0.000000 11.309130 10.098702 12.318924 10.189802 6.754660 10.646480 3.223138 9.925472 1.022673 9.852710 8.697966 7.298770 11.253182 9.974920 6.224035 4.762489 10.368969 3.929866 4.514531 10.798816 2.072904 2.532223 3.377601 2.066034 2.529163 8.896823 8.948022 7.283120 7.267629 10.019314 4.634019 5.478778 10.540353 10.505450 11.902408 2.291938 3.744885 12.271177 10.367868 0.000000 13.366654 11.745997 14.242826 12.008442 8.913816 12.594661 3.366684 11.743128 2.575768 11.768315 10.715487 9.258914 13.224850 11.782852 8.306671 6.817692 12.212560 6.099786 6.322614 12.494694 3.985852 4.709453 4.996037 2.219898 1.103809 10.962232 10.999849 9.150395 9.130475 11.718963 6.818532 7.143484 12.121258 12.187129 13.595503 4.418757 4.935642 14.341585 11.929602 2.186186 0.000000 13.701449 11.633852 14.298873 12.237661 9.521541 12.600341 2.769258 11.638223 3.177417 11.868510 10.989400 9.482938 13.382163 11.870688 8.747045 7.263728 12.078265 6.824811 6.492014 12.151956 4.486568 5.527970 5.106660 2.154516 1.103849 11.249656 11.422343 9.178762 9.345952 11.492817 7.682820 7.123715 11.665403 11.829792 13.230360 5.507089 4.724162 14.688070 11.817811 3.280359 1.794246 0.000000 13.677952 11.508787 14.369894 11.911945 9.567206 12.999778 2.737616 11.850611 3.210080 11.903675 11.016847 9.505904 13.417086 11.710473 8.782440 7.297828 12.465842 6.870850 6.511810 12.694762 4.519085 5.575676 5.121791 2.153299 1.103305 11.414958 11.310783 9.364644 9.192521 11.680925 7.735790 7.134203 12.183707 12.505310 13.780247 5.564530 4.721149 14.668888 11.563407 3.330254 1.794790 1.775531 0.000000 0.4341618 0.0774567 0.0759622 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= 271 271 271 271 271 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 13395 LenP2D= 41256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.45D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 270 271 271 271 271 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1254.42104877183 -1254.13910044767 0.281948324162 -1254.85912435071 -0.720023903036 -1254.96931738998 -0.110193039276 -1255.05817010941 -0.088852719427 -1255.06643781245 -0.008267703041 -1255.06838235614 -0.001944543685 -1255.06849256772 -0.000110211583 -1255.06850575310 -0.000013185384 -1255.06832790623 0.000177846876 -1255.06832694949 0.000000956732 -1255.06832843772 -0.000001488227 -1255.06832846659 -0.000000028871 -1255.06832850886 -0.000000042271 -1255.06832851117 -0.000000002303 -1255.06832851135 -0.000000000180 -1255.06832851135 -0.000000000004 -1255.06832851 17 1.250627576437e+03 -7.229870552090e+03 2.578129195593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.36768434e+00 7.53836188e-01 4.80995041e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 8 8 8 7 7 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 -0.001185008 -0.029269507 -0.008175422 -0.016043642 0.027023126 0.005662185 0.053604011 0.042094514 0.008202797 0.028381046 -0.052711135 0.036882070 0.019454870 -0.074065154 0.005908882 0.004750605 -0.050662763 -0.054255546 0.033196220 0.065152373 0.006427698 -0.003564925 0.004165288 -0.001632124 0.003135556 0.004518136 0.000394596 0.009623600 0.002664382 -0.004781140 -0.000687190 -0.018649424 -0.008045940 0.004738411 0.011869433 -0.001990371 -0.043074541 -0.025753751 -0.003579920 -0.014311762 0.034816110 -0.036485737 -0.018719995 0.063512527 -0.005504227 0.006405012 -0.005165508 0.000009511 -0.001733589 0.034713355 0.064456173 -0.000629081 -0.012128563 -0.000344056 0.006005219 0.004455203 -0.000270355 0.000736914 0.015963071 -0.012558911 -0.019462586 -0.000158823 -0.000759727 0.000664132 0.000143991 0.000104597 -0.001674065 0.017678562 0.001400175 -0.022237498 -0.066589438 -0.005995885 -0.018253280 0.008121146 -0.000264490 -0.000959758 0.003795271 0.010807357 -0.001595896 0.009704721 -0.000128818 -0.001544211 -0.001355568 0.002741932 -0.001559597 -0.001799662 -0.002266151 -0.000914043 0.001753672 -0.002369190 0.001302500 0.001521902 0.000169217 0.001375925 0.001516830 -0.000029772 -0.003567659 0.000687063 0.004567318 -0.000040627 -0.002790504 0.001286903 0.002765846 0.000010057 0.003200385 -0.005700327 -0.003908110 -0.000635214 -0.000050584 -0.005482884 -0.000269809 -0.003930443 0.005489955 0.002687764 0.002364098 -0.003358838 -0.004152572 -0.001092593 0.001890079 0.000073917 0.000105199 -0.004468305 0.003200409 0.000460797 -0.003934685 -0.003780509 0.003462939 -0.001008145 0.000091998 0.074065154 0.019992966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1255.09785781644 -1255.09787162085 -0.000013804412 -1255.09787162582 -0.000000004972 -1255.09787164371 -0.000000017892 -1255.09787167048 -0.000000026761 -1255.09787167111 -0.000000000630 -1255.09787167123 -0.000000000125 -1255.09787167121 0.000000000024 -1255.09787167 8 1.249375876829e+03 -7.169576559680e+03 2.548596046286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V -18.844095 -18.818309 -18.795772 -18.772944 -18.755118 -18.752979 -18.738861 -14.064376 -14.038172 -10.068872 -10.049438 -10.027228 -10.009554 -9.998361 -9.990235 -9.977230 -9.927789 -9.926478 -9.924520 -9.922237 -9.920837 -9.917219 -9.913373 -9.907005 -9.904956 -1.049340 -1.027402 -0.969878 -0.969617 -0.956237 -0.948270 -0.945504 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0.000001187 -0.000003721 0.000004194 0.000004392 -0.000003566 0.000000606 0.000000033 -0.000005370 332.1803999999998 AuxInfo=1/0/N:25,20,18,19,22,23,12,11,24,17,16,21,15,13,14,10,9,8,7,6,5,1,3,2,4/E:(3,4)(5,6)(14,15)(22,24)(23,25)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,23.1,25.1/rA:43OOO1O1O1O1O1NNCCCC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s1s3s10;s2s4s10;s5s12;s15;s6s8;s16;s16;s17;s9;s18s21;s19s21;s7s9;s24;s11;s11;s12;s12;s8;s18;s19;s20;s20;s20;s22;s23;s1;s2;s9;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000234729 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H18N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.1803999999998 0 1 AuxInfo=1/0/N:25,20,18,19,22,23,12,11,24,17,16,21,15,13,14,10,9,8,7,6,5,1,3,2,4/E:(3,4)(5,6)(14,15)(22,24)(23,25)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,23.1,25.1/rA:43OOO1O1O1O1O1NNCCCC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s1s3s10;s2s4s10;s5s12;s15;s6s8;s16;s16;s17;s9;s18s21;s19s21;s7s9;s24;s11;s11;s12;s12;s8;s18;s19;s20;s20;s20;s22;s23;s1;s2;s9;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28844.inp" -scrdir="/scratch/" chk=000234729-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 000234729 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 16 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 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| 0.000118 0.000028 0.067404 0.020249 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.336762e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2116.5068073553 286 672 286 92 92 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 43 43 43 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 0 0 0 0 332.1803999999998 AuxInfo=1/0/N:25,20,18,19,22,23,12,11,24,17,16,21,15,13,14,10,9,8,7,6,5,1,3,2,4/E:(3,4)(5,6)(14,15)(22,24)(23,25)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,23.1,25.1/rA:43OOO1O1O1O1O1NNCCCC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s1s3s10;s2s4s10;s5s12;s15;s6s8;s16;s16;s17;s9;s18s21;s19s21;s7s9;s24;s11;s11;s12;s12;s8;s18;s19;s20;s20;s20;s22;s23;s1;s2;s9;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.514772 0.000000 2.321364 3.751213 0.000000 3.385224 2.321569 3.718045 0.000000 4.864590 5.952151 6.434376 5.219596 0.000000 3.409775 4.812573 3.158713 5.245177 5.020851 0.000000 11.454929 8.998766 11.906224 9.678971 7.755012 10.560773 0.000000 3.600743 2.584623 2.866435 3.659822 4.992278 2.316115 9.292792 0.000000 10.805818 9.280831 11.672575 9.515097 6.462992 10.088627 2.349503 9.210736 0.000000 2.452828 2.452050 2.488492 2.478641 4.332600 2.801134 9.487291 1.471557 9.197513 0.000000 2.721511 3.545049 3.766932 3.023216 2.781966 3.149559 8.763789 2.525099 8.143649 1.560343 0.000000 4.242038 3.641684 5.033342 3.566863 2.439740 4.078474 7.226919 3.033330 6.683308 2.571210 1.537179 0.000000 1.384292 3.461463 1.246545 3.018284 5.226690 2.796828 11.036197 2.459745 10.649203 1.568149 2.596629 3.967315 0.000000 3.272313 1.403748 3.116997 1.243758 5.044363 4.299786 9.319687 2.470550 9.253990 1.544706 2.518595 3.036270 2.473883 0.000000 5.095871 5.143848 6.295257 4.769260 1.267281 4.956489 6.768190 4.424664 5.765016 3.938658 2.547665 1.534261 5.143374 4.463163 0.000000 6.560828 5.916802 7.613302 5.796437 2.405839 6.167720 5.355433 5.454553 4.268359 5.173917 3.938040 2.606515 6.510041 5.494786 1.498373 0.000000 3.923231 3.944724 3.159301 4.895390 5.304568 1.269353 9.917556 1.386568 9.713348 2.482239 3.183881 3.800925 2.929567 3.771694 4.929175 5.981228 0.000000 7.528321 7.312468 8.801908 7.006371 2.828791 7.190167 5.381964 6.756166 3.722639 6.424244 5.057687 3.901270 7.652713 6.807030 2.511098 1.422710 7.155880 0.000000 7.237914 5.626113 7.931168 5.938436 3.705870 6.627522 4.267197 5.511630 3.764557 5.454505 4.536041 3.012740 6.942725 5.539252 2.567817 1.420548 6.170520 2.440658 0.000000 5.399704 4.685381 4.270146 6.107426 6.470335 2.454055 10.068621 2.464774 10.097133 3.843062 4.575961 4.884235 4.319333 4.900948 5.966878 6.783164 1.521659 7.951524 6.752297 0.000000 9.388358 8.039326 10.290042 8.202144 5.089282 8.740762 2.989108 7.884564 1.419575 7.816186 6.729744 5.282954 9.249045 7.926734 4.347990 2.850286 8.400481 2.452429 2.441631 8.885350 0.000000 8.879789 8.250267 10.052459 8.103343 4.229250 8.400604 4.391628 7.848881 2.429873 7.626416 6.342755 5.060985 8.932977 7.899672 3.808003 2.454659 8.266356 1.400608 2.812820 8.913377 1.425275 0.000000 8.642785 6.797792 9.302813 7.202466 4.875760 7.930017 2.909040 6.808473 2.499175 6.833442 5.943025 4.419799 8.337760 6.838878 3.859184 2.470080 7.432403 2.835080 1.407418 7.862169 1.422082 2.459819 0.000000 11.699227 9.679234 12.364814 10.141108 7.612892 10.870531 1.264692 9.802439 1.401745 9.903449 9.005239 7.490947 11.414133 9.839383 6.779841 5.293870 10.357725 4.985292 4.479717 10.599440 2.544238 3.778665 3.077062 0.000000 13.160831 11.198358 13.877270 11.626050 8.923321 12.314400 2.443908 11.311810 2.464752 11.412607 10.474813 8.973460 12.913448 11.354463 8.178644 6.681195 11.829668 6.183400 5.971454 12.036468 3.845068 4.855623 4.579745 1.526521 0.000000 2.754338 4.425810 3.914780 4.026256 2.668202 2.523153 9.192993 2.781835 8.414199 2.167050 1.101265 2.181652 2.798502 3.463234 2.765975 4.196680 2.928390 5.153210 4.964589 4.329405 7.003521 6.481971 6.342588 9.350530 10.784620 0.000000 2.452878 3.985431 4.028402 2.751262 2.781900 3.965843 9.205740 3.451671 8.454756 2.177451 1.101038 2.183318 2.792446 2.724771 2.832667 4.247984 4.151440 5.224129 4.985523 5.598561 7.045234 6.544193 6.364674 9.378357 10.818706 1.770610 0.000000 4.788071 3.604002 5.153311 4.179235 3.156622 3.807993 6.927257 2.653551 6.597803 2.776528 2.185266 1.108750 4.251908 3.367131 2.163057 2.854745 3.296359 4.196350 2.919753 4.112703 5.247744 5.211460 4.255751 7.290507 8.786886 2.570514 3.100612 0.000000 4.644852 3.197775 5.317924 3.061170 3.151105 4.921532 6.921384 3.446168 6.584370 2.867234 2.197370 1.110180 4.309338 2.723047 2.154596 2.841091 4.485584 4.178257 2.912763 5.508455 5.233916 5.193593 4.247180 7.280920 8.777977 3.108889 2.530995 1.774578 0.000000 4.410782 2.067498 3.365024 3.770728 5.668206 3.230556 9.055041 1.022080 9.230897 2.143034 3.270605 3.456806 3.174022 2.527916 4.922322 5.759815 2.103625 7.129561 5.564100 2.626834 7.965605 8.108332 6.771317 9.684762 11.199802 3.700139 4.150351 2.942339 3.614808 0.000000 7.324143 7.760854 8.821552 7.209804 2.467226 7.164800 6.425042 7.023955 4.607335 6.568663 5.085400 4.202070 7.631673 7.080409 2.676267 2.165133 7.321466 1.094835 3.425057 8.228961 3.452661 2.178888 3.929696 5.936204 7.029994 5.031899 5.121584 4.638467 4.619254 7.530606 0.000000 6.825575 4.673151 7.248097 5.276462 4.064678 6.164852 4.682562 4.755967 4.645871 4.807545 4.164543 2.647314 6.353963 4.767857 2.807730 2.186210 5.541980 3.439807 1.094946 6.066766 3.424447 3.907667 2.152334 5.144853 6.668790 4.724833 4.722009 2.370785 2.374205 4.667735 4.336214 0.000000 5.963014 4.302926 4.722777 6.060304 6.772399 3.362520 9.500444 2.581997 9.767555 4.053402 4.862415 4.908389 4.777251 4.817814 6.077727 6.722863 2.205941 7.963961 6.463306 1.103406 8.615003 8.816286 7.485639 10.139250 11.579647 4.831516 5.903808 4.027401 5.358908 2.315371 8.380406 5.668801 0.000000 5.983300 5.578485 5.143519 6.898269 6.438382 2.714207 9.936061 3.251635 9.857483 4.542125 4.967783 5.149931 5.064335 5.716116 5.999083 6.717969 2.152148 7.761992 6.745595 1.102627 8.690683 8.672825 7.777342 10.390348 11.774086 4.538690 6.019532 4.311264 5.905326 3.520243 8.008362 6.190564 1.797704 0.000000 5.650694 5.199874 4.195149 6.604297 7.371788 2.828105 11.139228 3.122187 11.200991 4.405845 5.322049 5.822672 4.538356 5.426729 6.946930 7.838026 2.150120 9.004298 7.831781 1.104436 9.986398 9.996684 8.954742 11.692413 13.128853 5.047488 6.268411 5.131277 6.416105 3.249392 9.236376 7.122072 1.794694 1.777971 0.000000 9.668202 9.304480 10.965224 9.045624 4.878694 9.233891 4.898935 8.836692 2.640137 8.575856 7.224693 6.030091 9.819623 8.892696 4.677717 3.447191 9.188935 2.167032 3.910688 9.846632 2.188748 1.097868 3.454331 4.038725 4.811880 7.286249 7.357648 6.223044 6.203524 9.144189 2.513101 5.005526 9.800681 9.545151 10.922114 0.000000 9.282582 6.923215 9.727151 7.579931 5.848849 8.467674 2.188811 7.150905 2.741088 7.299785 6.597237 5.060632 8.847535 7.172625 4.750432 3.463435 7.829757 3.925916 2.185289 8.111032 2.174066 3.444513 1.090934 2.781252 4.297453 7.067094 7.074711 4.766695 4.762099 6.960375 5.020593 2.493821 7.596307 8.066864 9.186918 4.350246 0.000000 0.995426 5.238640 2.409770 4.097610 5.739458 3.886587 12.449688 4.336207 11.784576 3.322407 3.707944 5.233855 1.954609 4.058885 6.054761 7.530890 4.507965 8.458485 8.230752 5.908717 10.366236 9.823217 9.635727 12.690254 14.148339 3.637761 3.409693 5.748293 5.630765 5.120280 8.197904 7.815859 6.544675 6.505940 5.992507 10.583567 10.276451 0.000000 5.160095 0.994822 4.436557 2.409705 6.570864 5.789451 9.115281 3.578991 9.527697 3.318880 4.304674 4.302281 4.204650 1.975777 5.731592 6.393664 4.935147 7.770839 6.003203 5.625289 8.344145 8.634402 7.081411 9.847340 11.345901 5.265043 4.578164 4.358091 3.644772 3.016128 8.263714 5.039120 5.166950 6.530734 6.100143 9.689127 7.122212 5.838562 0.000000 11.309129 10.098701 12.318924 10.189801 6.754660 10.646480 3.223138 9.925472 1.022672 9.852709 8.697965 7.298769 11.253182 9.974919 6.224034 4.762489 10.368968 3.929865 4.514531 10.798815 2.072904 2.532223 3.377600 2.066034 2.529163 8.896823 8.948021 7.283119 7.267628 10.019313 4.634018 5.478778 10.540352 10.505449 11.902408 2.291937 3.744885 12.271177 10.367868 0.000000 13.366654 11.745997 14.242825 12.008441 8.913815 12.594660 3.366684 11.743128 2.575767 11.768314 10.715487 9.258913 13.224849 11.782852 8.306671 6.817692 12.212559 6.099785 6.322614 12.494693 3.985851 4.709453 4.996036 2.219898 1.103809 10.962231 10.999848 9.150394 9.130475 11.718962 6.818531 7.143483 12.121258 12.187128 13.595503 4.418756 4.935642 14.341585 11.929602 2.186186 0.000000 13.701448 11.633851 14.298873 12.237660 9.521541 12.600341 2.769257 11.638223 3.177417 11.868509 10.989399 9.482937 13.382162 11.870687 8.747044 7.263728 12.078264 6.824811 6.492013 12.151956 4.486567 5.527969 5.106659 2.154515 1.103848 11.249656 11.422342 9.178761 9.345951 11.492816 7.682819 7.123715 11.665402 11.829792 13.230360 5.507089 4.724162 14.688069 11.817811 3.280359 1.794246 0.000000 13.677952 11.508787 14.369894 11.911944 9.567206 12.999778 2.737616 11.850611 3.210080 11.903675 11.016846 9.505904 13.417086 11.710473 8.782440 7.297829 12.465842 6.870850 6.511810 12.694762 4.519085 5.575676 5.121791 2.153299 1.103305 11.414958 11.310783 9.364644 9.192521 11.680924 7.735790 7.134203 12.183707 12.505309 13.780247 5.564530 4.721149 14.668888 11.563407 3.330255 1.794791 1.775531 0.000000 C16H18N2O7 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 0 0 0 0 332.1803999999998 AuxInfo=1/0/N:25,20,18,19,22,23,12,11,24,17,16,21,15,13,14,10,9,8,7,6,5,1,3,2,4/E:(3,4)(5,6)(14,15)(22,24)(23,25)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1,23.1,25.1/rA:43OOO1O1O1O1O1NNCCCC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s1s3s10;s2s4s10;s5s12;s15;s6s8;s16;s16;s17;s9;s18s21;s19s21;s7s9;s24;s11;s11;s12;s12;s8;s18;s19;s20;s20;s20;s22;s23;s1;s2;s9;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4341618 0.0774567 0.0759622 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= 17391 NPrTT= 89832 LenC2= 13395 LenP2D= 41256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.45D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 271 271 271 271 271 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1254.42563399347 -1253.43304789728 0.992586096194 -1254.20954612728 -0.776498230006 -1252.48047684433 1.729069282950 -1255.03495884928 -2.554482004947 -1255.04356451631 -0.008605667033 -1255.09515267896 -0.051588162645 -1255.09730090031 -0.002148221354 -1255.09764519738 -0.000344297066 -1255.09773300470 -0.000087807320 -1255.09775723252 -0.000024227824 -1255.09788017225 -0.000122939728 -1255.09786969155 0.000010480705 -1255.09788146885 -0.000011777306 -1255.09788181628 -0.000000347427 -1255.09788183846 -0.000000022185 -1255.09788186216 -0.000000023692 -1255.09788186412 -0.000000001964 -1255.09788186429 -0.000000000173 -1255.09788186419 0.000000000102 -1255.09788186 20 1.249375907970e+03 -7.169576731578e+03 2.548596134388e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290097. IVT= 267928 IEndB= 267928 NGot= 939524096 MDV= 97053808 LenX= 97053808 LenY= 96971571 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= 41041 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854035081. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 5.89D+02 1.88D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 2.25D+02 3.06D+00. 129 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 7.63D-01 8.57D-02. 129 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 4.69D-04 1.81D-03. 102 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 7.95D-08 2.00D-05. 17 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 9.02D-12 2.23D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 2.06D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 638 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.244 -28.844 208.533 5.535 -13.895 153.542 480.098 -66.821 466.718 18.392 -61.650 268.013 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4427.200S 2017-12-18T09:58:45.000+01:00 -18.84409 -18.81831 -18.79577 -18.77294 -18.75512 -18.75298 -18.73886 -14.06438 -14.03818 -10.06887 -10.04943 -10.02723 -10.00955 -9.99836 -9.99023 -9.97723 -9.92779 -9.92648 -9.92452 -9.92224 -9.92084 -9.91722 -9.91337 -9.90700 -9.90496 -1.04934 -1.02740 -0.96988 -0.96962 -0.95624 -0.94827 -0.94550 -0.88360 -0.86346 -0.79209 -0.74972 -0.72136 -0.70109 -0.69402 -0.67734 -0.66680 -0.62945 -0.61036 -0.58286 -0.57973 -0.55899 -0.53810 -0.53015 -0.51180 -0.50611 -0.50037 -0.47689 -0.44895 -0.44067 -0.43421 -0.43017 -0.42338 -0.42243 -0.42086 -0.41659 -0.41357 -0.40757 -0.40225 -0.38998 -0.38914 -0.38764 -0.38011 -0.37261 -0.36848 -0.36349 -0.36150 -0.35888 -0.34994 -0.34504 -0.34209 -0.33944 -0.32740 -0.32288 -0.31411 -0.31245 -0.30654 -0.30430 -0.28123 -0.28057 -0.26216 -0.24538 -0.24255 -0.23049 -0.22186 -0.21583 -0.20966 -0.20362 -0.09936 -0.08612 -0.05453 -0.05426 -0.04637 -0.02860 0.00445 0.00841 0.02919 0.03580 0.06444 0.07336 0.08676 0.09055 0.09766 0.09982 0.10167 0.11217 0.11526 0.12464 0.12889 0.13242 0.14190 0.14588 0.15020 0.15170 0.15262 0.15657 0.16046 0.16328 0.16943 0.17964 0.18369 0.18711 0.19670 0.20063 0.20566 0.21245 0.22123 0.23234 0.23404 0.23615 0.24547 0.25045 0.25389 0.25615 0.26051 0.26456 0.27251 0.27810 0.28113 0.28840 0.29001 0.29435 0.30459 0.31325 0.31614 0.32360 0.32870 0.33303 0.33393 0.33807 0.34691 0.35301 0.36381 0.37044 0.37392 0.37666 0.38334 0.38596 0.39625 0.40862 0.41320 0.41411 0.42396 0.42504 0.43426 0.44066 0.45267 0.45499 0.47116 0.47660 0.48286 0.48644 0.48805 0.49200 0.49617 0.51437 0.52584 0.53147 0.53813 0.55272 0.56525 0.57588 0.58463 0.59218 0.59823 0.60534 0.61709 0.61917 0.62822 0.63668 0.65150 0.65545 0.66399 0.67039 0.68142 0.73317 0.74888 0.75348 0.75522 0.75892 0.76517 0.78429 0.80096 0.80653 0.80981 0.81560 0.81749 0.82528 0.83464 0.85400 0.85677 0.86180 0.88972 0.89860 0.91151 0.91764 0.92424 0.93453 0.94754 0.95309 0.95544 0.96931 0.97564 0.99996 1.01244 1.03919 1.04006 1.04581 1.05572 1.07426 1.08602 1.09536 1.11794 1.11974 1.14231 1.15138 1.16430 1.18423 1.19919 1.21285 1.22515 1.24305 1.26407 1.29542 1.34803 1.37031 1.40355 1.44996 1.46212 1.51588 1.61410 1.66007 1.66351 1.67387 1.70850 1.73967 1.77879 22.29523 22.37975 22.39172 22.42143 22.48542 22.50582 22.55946 22.57526 22.58816 22.59505 22.61033 22.63212 22.68714 22.69269 22.72497 22.77449 31.47133 31.51813 41.43037 41.46173 41.52559 41.53058 41.54714 41.55520 41.56271 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 40 41 42 43 O O O O O O O N N 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 -0.382621 -0.444853 -0.216034 -0.189755 -0.212029 -0.262316 -0.248877 -0.461577 -0.447850 0.204178 -0.425247 -0.530482 0.160408 0.101832 0.106725 0.312193 0.263500 -0.342820 -0.343529 -0.784960 0.477328 -0.452077 -0.365324 0.224602 -0.779532 0.287511 0.275526 0.249978 0.241785 0.355804 0.280050 0.245104 0.216851 0.255871 0.260680 0.223717 0.310270 0.390949 0.398548 0.307292 0.215224 0.261491 0.262465 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 22 23 24 25 O O O O O O O N N C C C C C C C C C C C C C C C C 0.008328 -0.046305 -0.216034 -0.189755 -0.212029 -0.262316 -0.248877 -0.105774 -0.140558 0.204178 0.137790 -0.038718 0.160408 0.101832 0.106725 0.312193 0.263500 -0.062770 -0.098425 -0.051557 0.477328 -0.228359 -0.055054 0.224602 -0.040352 0.00000 2.36398147e+00 -9.27040644e-01 3.23874102e-01 3.08244031e+02 -2.88443934e+01 2.08532811e+02 5.53485162e+00 -1.38950879e+01 1.53541953e+02 -1.5362 -0.0002 0.0009 0.0010 2.5895 5.0677 12.4684 23.2145 32.1988 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4358 23.1928 32.1654 39.4290 46.2846 51.1416 58.2505 60.6697 66.2877 78.3551 92.9855 97.7783 108.3950 120.6963 126.5047 144.6714 156.3185 174.1465 194.4853 244.2817 258.1413 286.9830 300.6138 311.6213 344.3721 347.0262 362.4048 384.0487 409.7757 420.3681 483.1595 492.4423 494.1841 513.5282 538.6021 550.8646 574.2241 576.3357 591.1240 598.3887 607.0136 622.7844 629.3154 635.2523 655.8167 662.1375 680.7860 706.3855 740.5105 751.8359 788.5647 820.8521 835.3381 845.2364 862.8847 893.9218 929.7370 957.7025 967.8293 983.4768 989.5645 992.9288 997.1572 1006.7647 1018.0105 1033.0648 1040.6435 1042.9551 1052.1725 1083.2193 1098.4689 1122.4438 1146.2159 1185.3854 1200.9911 1216.8928 1223.6183 1259.6432 1265.7438 1282.1223 1298.1553 1305.4173 1309.8603 1312.0002 1355.5241 1368.0044 1387.3648 1390.6859 1423.0680 1438.6246 1448.2553 1449.0822 1459.1408 1463.5825 1470.0775 1475.6710 1483.3717 1510.4762 1572.0175 1593.6399 1610.0314 1621.7510 1631.6095 1647.6417 1671.8601 2963.7626 2997.1061 2998.6170 3016.9933 3057.4770 3095.6655 3097.4464 3101.5045 3109.2085 3113.6361 3125.1831 3146.6079 3161.0626 3197.1238 3517.0852 3525.3704 3530.0889 3544.2100 7.1749 4.4593 7.3217 6.9018 3.1003 1.6586 2.5405 3.0179 1.9102 3.4020 5.5235 3.9456 5.2389 3.5388 7.2038 4.7213 3.4812 5.3068 5.7828 4.7320 5.2446 6.0606 4.5509 4.5100 4.9015 4.3256 5.4165 7.6710 2.9295 4.6729 4.3699 3.0122 3.0678 3.2881 3.1715 3.7609 2.2078 2.0827 1.6304 2.9104 1.6188 2.4404 6.1593 2.3806 1.1897 3.8496 4.7232 3.7168 3.0450 6.2579 1.9378 3.7140 4.6917 1.3320 1.6584 4.2557 6.3051 5.1189 3.0845 2.4665 1.4112 1.6792 1.3460 2.5529 2.2264 3.1708 1.6369 1.6614 2.7468 2.1122 2.8558 1.3487 2.5646 1.2008 1.7655 3.2945 1.9413 1.9169 1.8787 1.8213 1.7561 1.8580 1.6599 1.5209 1.7979 3.8756 1.2298 1.2149 4.4706 1.1134 1.0971 1.0458 1.1234 1.1791 1.0938 1.5530 2.1673 2.8283 5.6068 7.4709 6.6599 5.3112 5.6493 10.3518 9.7827 1.0602 1.0363 1.0361 1.0970 1.0606 1.0988 1.0992 1.0993 1.1000 1.0900 1.1036 1.0902 1.0945 1.0947 1.0641 1.0645 1.0765 1.0785 0.0007 0.0014 0.0045 0.0063 0.0039 0.0026 0.0051 0.0065 0.0049 0.0123 0.0281 0.0222 0.0363 0.0304 0.0679 0.0582 0.0501 0.0948 0.1289 0.1664 0.2059 0.2941 0.2423 0.2580 0.3425 0.3069 0.4191 0.6666 0.2898 0.4865 0.6010 0.4304 0.4414 0.5109 0.5421 0.6724 0.4289 0.4076 0.3357 0.6140 0.3514 0.5577 1.4372 0.5660 0.3015 0.9944 1.2898 1.0927 0.9838 2.0841 0.7099 1.4744 1.9289 0.5607 0.7275 2.0036 3.2112 2.7662 1.7023 1.4056 0.8142 0.9754 0.7885 1.5246 1.3594 1.9938 1.0444 1.0648 1.7916 1.4602 2.0303 1.0011 1.9852 0.9941 1.5004 2.8744 1.7126 1.7920 1.7734 1.7640 1.7436 1.8655 1.6779 1.5425 1.9464 4.2733 1.3947 1.3844 5.3342 1.3577 1.3558 1.2939 1.4092 1.4881 1.3927 1.9925 2.8098 3.8020 8.1635 11.1790 10.1716 8.2303 8.8609 16.5574 16.1105 5.4868 5.4845 5.4889 5.8833 5.8415 6.2041 6.2137 6.2306 6.2651 6.2261 6.3505 6.3600 6.4436 6.5930 7.7553 7.7948 7.9038 7.9817 0.5389 2.4877 7.6330 4.0444 3.3415 1.3815 2.6626 6.6358 0.1740 3.4114 0.1555 0.0597 12.6743 4.6022 4.7849 1.6482 1.0347 2.6716 1.6411 4.6943 3.3021 1.6702 0.1972 1.7317 2.8968 1.9645 12.5176 3.5554 0.0119 0.5878 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