Gaussian 09 GINC-KIMIK2033 CBGUSER 000291929 EM64L-G09RevD.01 10-Apr-2018 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 294.2001999999998 0 1 AuxInfo=1/0/N:7,23,9,8,21,22,15,13,12,19,16,14,11,10,17,20,18,4,5,6,1,2,3/E:(22,23)/CRV:2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,23.1/rA:38O1O1O1N2NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s3;;s7;s7;s8;s9s10;s10;s11;s12;s13s14;s4s14;;s1s5s17;s17;s6s19;s17;s20;s21s22;s7;s7;s8;s8;s9;s9;s12;s13;s15;s16;s5;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5122.inp" -scrdir="/scratch/" chk=000291929.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 000291929 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 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 17 17 17 19 19 20 21 21 22 22 23 18 6 6 5 16 18 34 20 8 9 24 25 10 26 27 11 28 29 11 12 13 14 30 15 31 15 16 32 33 18 19 21 20 35 22 23 36 23 37 38 1.2051 1.2189 1.2196 1.3745 1.3055 1.4224 1.0269 1.4817 1.5502 1.5506 1.1019 1.1019 1.5023 1.105 1.1051 1.5018 1.1048 1.1047 1.4179 1.3853 1.3879 1.4128 1.0919 1.4037 1.0869 1.4032 1.4772 1.0882 1.1011 1.5068 1.3961 1.404 1.4031 1.0973 1.4036 1.3983 1.0948 1.3964 1.0967 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 18 2 2 3 8 8 8 9 9 24 7 7 7 10 10 26 7 7 7 11 11 28 8 8 11 9 9 10 10 10 14 11 11 15 12 12 15 13 13 14 4 4 14 18 18 19 1 1 5 17 17 20 6 6 19 17 17 23 20 20 23 21 21 22 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 18 34 34 3 20 20 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 11 12 12 10 13 13 14 30 30 15 31 31 15 16 16 14 32 32 14 33 33 19 21 21 5 17 17 20 35 35 19 22 22 23 36 36 23 37 37 22 38 38 119.006 118.0027 121.6765 120.3159 125.1622 117.4859 117.3505 107.3934 110.7028 110.7082 110.7124 110.7167 106.6461 105.2276 111.4689 111.4564 111.246 111.2224 106.3239 105.1991 111.3608 111.3729 111.2713 111.2923 106.4445 111.0572 128.0604 120.8824 111.1226 128.3442 120.5332 118.6698 121.2504 120.0797 118.85 121.0226 120.1274 120.3063 121.3913 118.3023 120.7583 118.9482 120.2935 119.168 125.7802 115.0518 121.076 118.3088 120.5441 124.8026 123.6928 111.495 118.6663 121.4998 119.831 119.197 119.3981 121.4049 120.0559 119.6958 120.2461 119.0969 119.8091 121.0937 120.2244 119.9406 119.8335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 5 5 4 4 34 34 2 2 3 3 9 9 9 24 24 24 25 25 25 8 8 8 24 24 24 25 25 25 7 7 26 26 27 27 7 7 28 28 29 29 8 8 12 12 8 8 11 11 9 9 10 10 10 10 30 30 11 11 31 31 12 12 16 16 12 12 15 15 19 19 21 21 18 18 21 21 18 18 19 19 17 17 35 35 6 6 19 19 17 17 36 36 20 20 37 37 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 5 16 16 18 18 18 18 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 18 34 14 33 1 17 1 17 19 22 19 22 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 11 12 11 12 11 12 10 13 10 13 10 13 9 13 9 13 14 30 14 30 15 31 15 31 15 16 15 16 14 32 14 32 13 32 13 32 4 33 4 33 1 5 1 5 20 35 20 35 23 36 23 36 6 22 6 22 23 37 23 37 22 38 22 38 21 38 21 38 -179.5745 -0.3704 -179.8909 0.0596 1.7426 -179.3513 -177.4728 1.4333 176.4375 -3.4929 -3.9678 176.1018 -0.049 -120.7538 120.6204 -121.0194 118.2758 -0.35 120.9299 0.2251 -118.4006 0.0469 -120.6116 120.7373 121.0113 0.3528 -118.2983 -120.9266 118.4149 -0.2363 0.0334 -179.9928 120.8846 -59.1416 -120.7898 59.184 -0.0274 179.998 120.6898 -59.2847 -120.7708 59.2547 -0.0038 179.973 -179.9798 -0.003 -179.9653 0.0141 0.0062 179.9856 179.9651 -0.0034 -0.0074 -179.9759 0.0009 179.9602 -179.9788 -0.0195 0.0145 -179.9583 179.9833 0.0105 -0.0114 179.961 -179.9719 0.0005 0.847 -179.1086 -179.1929 0.8515 -120.2929 60.7867 56.6558 -122.2647 177.9104 -1.4675 1.0297 -178.3482 -177.8869 1.5764 -0.9214 178.5419 179.4039 -0.6671 -1.2075 178.7214 -179.8863 0.3084 0.1849 -179.6205 0.4238 179.9797 -179.0365 0.5194 -0.0588 -179.6152 179.7439 0.1875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 228 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 38 38 38 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= 14196 NPrTT= 73681 LenC2= 10664 LenP2D= 33644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.12D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00323 0.00402 0.00609 0.01016 0.01054 0.01347 0.01359 0.01477 0.01570 0.01630 0.01633 0.01714 0.01724 0.01853 0.02009 0.02043 0.02048 0.02070 0.02085 0.02089 0.02108 0.02117 0.02121 0.02149 0.02156 0.02253 0.02955 0.03074 0.03251 0.04595 0.04718 0.05086 0.05780 0.05792 0.07398 0.07509 0.08419 0.08433 0.09159 0.09674 0.11224 0.14419 0.15695 0.15775 0.15996 0.16000 0.16000 0.16002 0.16007 0.16037 0.21237 0.21868 0.22007 0.22044 0.22297 0.22556 0.23325 0.23567 0.23695 0.24028 0.24310 0.24723 0.24946 0.25001 0.25005 0.25184 0.26627 0.27195 0.27289 0.28925 0.30928 0.32025 0.32800 0.33128 0.33147 0.33163 0.33206 0.33472 0.33498 0.33527 0.33681 0.34051 0.34262 0.34582 0.34604 0.34672 0.35054 0.35215 0.35838 0.38616 0.41147 0.41365 0.41473 0.42268 0.43279 0.43756 0.44614 0.45074 0.45543 0.45835 0.46580 0.47215 0.48694 0.51407 0.65536 0.73007 0.95486 1.00866 RFO step: Lambda=-3.32397681D-07. 1 2 3 0.00159332 0.00000140 0.00000000 0.00000103 0.00000096 0.00000096 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 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 2.38249 2.43749 2.44183 2.62056 2.49144 2.64844 1.94878 2.80807 2.96506 2.96490 2.08552 2.08551 2.87414 2.09072 2.09074 2.87098 2.09196 2.09203 2.68737 2.65332 2.66760 2.69499 2.06962 2.66746 2.07121 2.69123 2.76938 2.07405 2.09892 2.85862 2.67309 2.68437 2.66502 2.06820 2.66612 2.66564 2.06879 2.66641 2.06561 2.06792 2.03809 2.10053 2.09678 2.08415 2.16586 2.05972 2.05759 1.87177 1.93211 1.93218 1.93173 1.93158 1.86534 1.83447 1.94911 1.94912 1.93849 1.93881 1.85585 1.83342 1.94897 1.94929 1.93997 1.93957 1.85471 1.94050 2.23587 2.10682 1.94463 2.23995 2.09861 2.08407 2.12796 2.07116 2.08216 2.10498 2.09605 2.08708 2.12118 2.07493 2.10764 2.09204 2.08351 2.11726 2.13219 2.03374 2.16225 2.03924 2.08098 2.16149 2.12167 1.99984 2.07501 2.15060 2.05680 2.06664 2.07799 2.13853 2.10886 2.05548 2.11877 2.06128 2.08741 2.13445 2.10149 2.09254 2.08916 -3.09588 -0.01781 -3.13641 0.00239 0.06909 -3.09295 -3.00943 0.11171 3.13364 -0.00145 -0.01269 3.13541 -0.00007 -2.10368 2.10393 -2.10907 2.07050 -0.00507 2.10879 0.00518 -2.07040 0.00026 -2.10441 2.10462 2.10950 0.00483 -2.06932 -2.10898 2.06953 -0.00461 -0.00016 -3.14103 2.11045 -1.03042 -2.11095 1.03137 -0.00037 3.14070 2.11023 -1.03189 -2.11114 1.02993 0.00034 -3.14078 3.14127 0.00015 3.14060 -0.00066 -0.00021 -3.14147 -3.14110 0.00064 -0.00007 -3.14151 0.00018 -3.14104 3.14146 0.00024 0.00004 -3.14098 3.14148 0.00046 -0.00010 3.14093 3.14113 -0.00103 -0.00601 3.13821 3.13595 -0.00301 -2.75435 0.40718 0.34635 -2.77531 3.12017 0.02194 0.02038 -3.07785 -3.12449 0.00425 -0.02180 3.10695 -3.14113 -0.00628 -0.04056 3.09429 3.12790 -0.00470 -0.00690 -3.13951 0.00855 -3.13605 -3.11972 0.01886 0.00574 -3.13285 3.13809 -0.00050 0.00002 -0.00011 -0.00001 -0.00010 -0.00007 -0.00006 0.00000 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00005 -0.00001 0.00002 0.00005 0.00004 0.00000 0.00004 -0.00003 -0.00005 -0.00005 -0.00001 0.00007 -0.00002 0.00001 -0.00019 -0.00002 0.00000 0.00002 -0.00006 0.00002 0.00004 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00010 -0.00007 -0.00003 -0.00003 -0.00004 0.00008 -0.00001 0.00007 -0.00005 -0.00002 -0.00002 0.00004 0.00003 -0.00003 0.00000 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00007 -0.00007 -0.00001 -0.00004 0.00002 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00005 0.00000 -0.00002 0.00009 -0.00001 0.00003 0.00002 -0.00001 0.00004 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00011 -0.00004 0.00014 -0.00009 0.00005 0.00004 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 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0.00000 0.00018 -0.00005 0.00002 -0.00004 0.00003 0.00002 0.00003 -0.00005 -0.00004 -0.00003 -0.00001 -0.00022 -0.00020 0.00005 0.00004 0.00004 0.00003 0.00002 -0.00010 0.00002 -0.00012 -0.00004 -0.00017 0.00004 0.00070 0.00002 0.00001 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 0.00005 0.00000 -0.00001 -0.00007 0.00000 0.00004 0.00005 0.00001 -0.00003 0.00001 0.00003 -0.00018 -0.00001 0.00010 0.00002 0.00004 0.00004 0.00002 -0.00002 -0.00021 -0.00012 -0.00001 0.00023 -0.00005 0.00001 -0.00060 0.00008 -0.00006 -0.00002 0.00005 -0.00007 0.00002 0.00001 -0.00002 -0.00004 0.00000 -0.00003 0.00009 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00005 -0.00001 0.00001 0.00003 -0.00007 0.00000 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00010 -0.00013 0.00004 0.00003 -0.00007 -0.00002 -0.00005 0.00007 -0.00003 0.00001 0.00002 0.00008 -0.00016 0.00009 0.00016 -0.00009 -0.00005 0.00013 -0.00009 -0.00004 -0.00016 0.00047 -0.00031 -0.00019 -0.00015 0.00034 0.00009 -0.00010 0.00001 -0.00026 0.00019 0.00008 0.00005 -0.00005 0.00000 0.00003 0.00008 -0.00113 0.00058 -0.00043 -0.00032 -0.00049 -0.00038 -0.00037 -0.00035 -0.00017 -0.00016 -0.00020 -0.00015 -0.00022 -0.00019 -0.00014 -0.00021 -0.00026 -0.00021 -0.00027 0.00021 0.00029 0.00022 0.00019 0.00027 0.00019 0.00028 0.00035 0.00028 0.00012 0.00007 0.00008 0.00003 0.00013 0.00008 -0.00015 -0.00011 -0.00017 -0.00013 -0.00017 -0.00014 0.00002 -0.00002 0.00006 0.00003 0.00005 0.00002 0.00000 -0.00003 -0.00005 -0.00005 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00003 -0.00003 -0.00002 -0.00003 -0.00001 0.00006 0.00004 0.00002 0.00001 0.00127 -0.00035 0.00131 -0.00031 0.00022 0.00011 0.00085 0.00074 0.00009 0.00019 -0.00056 -0.00046 -0.00013 -0.00051 0.00048 0.00009 0.00022 0.00020 0.00015 0.00013 0.00022 -0.00002 0.00023 0.00000 -0.00004 -0.00005 0.00036 0.00035 -0.00031 -0.00030 -0.00007 -0.00006 -0.00001 -0.00017 -0.00005 -0.00013 -0.00008 -0.00014 -0.00001 0.00066 0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00004 0.00000 0.00002 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00014 -0.00001 0.00008 0.00011 0.00003 0.00007 0.00005 -0.00003 -0.00016 -0.00012 -0.00001 0.00018 -0.00005 0.00001 -0.00060 -0.00003 -0.00010 0.00012 -0.00004 -0.00001 0.00006 0.00001 -0.00002 -0.00004 0.00001 -0.00001 0.00006 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00004 0.00000 0.00001 0.00004 -0.00006 -0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00008 -0.00010 0.00003 0.00003 -0.00007 0.00000 -0.00004 0.00004 -0.00003 0.00000 0.00004 0.00001 -0.00007 0.00007 0.00045 -0.00030 -0.00012 -0.00006 -0.00014 0.00020 -0.00007 0.00053 -0.00047 -0.00015 -0.00010 0.00025 0.00013 -0.00020 0.00007 -0.00021 0.00016 0.00005 0.00004 -0.00003 -0.00001 0.00018 0.00004 -0.00124 0.00061 -0.00050 -0.00046 -0.00036 -0.00032 -0.00028 -0.00033 0.00000 -0.00005 -0.00020 -0.00015 -0.00020 -0.00020 -0.00015 -0.00020 -0.00023 -0.00018 -0.00023 0.00021 0.00028 0.00022 0.00019 0.00026 0.00020 0.00026 0.00033 0.00026 0.00012 0.00009 0.00008 0.00004 0.00011 0.00008 -0.00014 -0.00011 -0.00016 -0.00013 -0.00018 -0.00015 0.00002 -0.00001 0.00004 0.00001 0.00004 -0.00001 0.00001 -0.00004 -0.00003 -0.00005 0.00000 -0.00002 -0.00005 -0.00002 0.00000 0.00003 -0.00004 -0.00003 -0.00002 -0.00001 0.00007 0.00005 0.00004 0.00002 0.00132 -0.00042 0.00135 -0.00039 -0.00051 -0.00055 0.00030 0.00026 0.00028 0.00037 -0.00055 -0.00046 -0.00031 -0.00051 0.00048 0.00027 0.00017 0.00022 0.00011 0.00016 0.00024 0.00001 0.00019 -0.00004 -0.00007 -0.00006 0.00015 0.00015 -0.00026 -0.00027 -0.00003 -0.00003 2.38249 2.43732 2.44178 2.62043 2.49136 2.64830 1.94877 2.80873 2.96508 2.96490 2.08551 2.08550 2.87417 2.09071 2.09074 2.87101 2.09196 2.09202 2.68733 2.65332 2.66763 2.69503 2.06963 2.66744 2.07122 2.69124 2.76924 2.07405 2.09901 2.85873 2.67312 2.68445 2.66507 2.06817 2.66596 2.66552 2.06878 2.66659 2.06556 2.06794 2.03748 2.10050 2.09668 2.08427 2.16582 2.05971 2.05765 1.87177 1.93209 1.93215 1.93174 1.93157 1.86540 1.83445 1.94910 1.94913 1.93846 1.93882 1.85589 1.83342 1.94898 1.94933 1.93991 1.93956 1.85474 1.94052 2.23586 2.10680 1.94462 2.23995 2.09861 2.08409 2.12803 2.07106 2.08219 2.10501 2.09598 2.08707 2.12114 2.07498 2.10760 2.09203 2.08355 2.11726 2.13212 2.03380 2.16270 2.03894 2.08086 2.16143 2.12154 2.00003 2.07495 2.15113 2.05633 2.06650 2.07789 2.13878 2.10899 2.05528 2.11884 2.06107 2.08757 2.13450 2.10153 2.09251 2.08915 -3.09570 -0.01777 -3.13765 0.00300 0.06859 -3.09341 -3.00979 0.11140 3.13336 -0.00178 -0.01269 3.13536 -0.00028 -2.10383 2.10373 -2.10928 2.07035 -0.00527 2.10855 0.00500 -2.07063 0.00047 -2.10413 2.10484 2.10969 0.00509 -2.06912 -2.10872 2.06986 -0.00435 -0.00004 -3.14094 2.11052 -1.03038 -2.11084 1.03145 -0.00052 3.14059 2.11006 -1.03202 -2.11132 1.02978 0.00036 -3.14079 3.14132 0.00017 3.14064 -0.00067 -0.00020 -3.14152 -3.14113 0.00059 -0.00006 -3.14152 0.00013 -3.14106 3.14146 0.00027 0.00000 -3.14101 3.14146 0.00045 -0.00003 3.14098 3.14117 -0.00101 -0.00469 3.13779 3.13730 -0.00340 -2.75486 0.40663 0.34666 -2.77504 3.12044 0.02231 0.01984 -3.07830 -3.12480 0.00374 -0.02132 3.10722 -3.14096 -0.00606 -0.04046 3.09444 3.12814 -0.00469 -0.00671 -3.13955 0.00849 -3.13611 -3.11957 0.01901 0.00548 -3.13312 3.13806 -0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000030 0.005991 0.001593 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.685598e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 17 17 17 19 19 20 21 21 22 22 23 18 6 6 5 16 18 34 20 8 9 24 25 10 26 27 11 28 29 11 12 13 14 30 15 31 15 16 32 33 18 19 21 20 35 22 23 36 23 37 38 1.2608 1.2899 1.2922 1.3867 1.3184 1.4015 1.0313 1.486 1.569 1.569 1.1036 1.1036 1.5209 1.1064 1.1064 1.5193 1.107 1.1071 1.4221 1.4041 1.4116 1.4261 1.0952 1.4116 1.096 1.4241 1.4655 1.0975 1.1107 1.5127 1.4145 1.4205 1.4103 1.0944 1.4109 1.4106 1.0948 1.411 1.0931 1.0943 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 4 4 18 2 2 3 8 8 8 9 9 24 7 7 7 10 10 26 7 7 7 11 11 28 8 8 11 9 9 10 10 10 14 11 11 15 12 12 15 13 13 14 4 4 14 18 18 19 1 1 5 17 17 20 6 6 19 17 17 23 20 20 23 21 21 22 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 18 34 34 3 20 20 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 11 12 12 10 13 13 14 30 30 15 31 31 15 16 16 14 32 32 14 33 33 19 21 21 5 17 17 20 35 35 19 22 22 23 36 36 23 37 37 22 38 38 116.7739 120.3515 120.1364 119.413 124.0948 118.0133 117.8913 107.2443 110.7017 110.7058 110.6802 110.6716 106.8763 105.1073 111.676 111.6763 111.067 111.0855 106.3325 105.0472 111.6676 111.6862 111.1521 111.1292 106.2672 111.1824 128.1058 120.7118 111.4189 128.3397 120.2414 119.4085 121.9229 118.6686 119.2991 120.6064 120.0946 119.5806 121.5344 118.885 120.7586 119.8649 119.3765 121.3099 122.1655 116.5245 123.888 116.8398 119.2316 123.8442 121.5628 114.5823 118.8895 123.22 117.8459 118.41 119.0602 122.5287 120.8289 117.7704 121.3965 118.1028 119.5999 122.2952 120.4064 119.8936 119.6998 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 5 5 4 4 34 34 2 2 3 3 9 9 9 24 24 24 25 25 25 8 8 8 24 24 24 25 25 25 7 7 26 26 27 27 7 7 28 28 29 29 8 8 12 12 8 8 11 11 9 9 10 10 10 10 30 30 11 11 31 31 12 12 16 16 12 12 15 15 19 19 21 21 18 18 21 21 18 18 19 19 17 17 35 35 6 6 19 19 17 17 36 36 20 20 37 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 5 16 16 18 18 18 18 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 18 34 14 33 1 17 1 17 19 22 19 22 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 11 12 11 12 11 12 10 13 10 13 10 13 9 13 9 13 14 30 14 30 15 31 15 31 15 16 15 16 14 32 14 32 13 32 13 32 4 33 4 33 1 5 1 5 20 35 20 35 23 36 23 36 6 22 6 22 23 37 23 37 22 38 22 38 21 38 21 -177.3807 -1.0205 -179.7033 0.1372 3.9585 -177.2131 -172.4278 6.4006 179.5444 -0.0829 -0.7272 179.6455 -0.0042 -120.532 120.5461 -120.8411 118.6311 -0.2907 120.8247 0.2968 -118.625 0.0149 -120.5739 120.5861 120.8653 0.2766 -118.5634 -120.8356 118.5756 -0.2644 -0.0091 -179.9678 120.9196 -59.039 -120.9484 59.093 -0.0213 179.9489 120.9071 -59.1227 -120.9595 59.0107 0.0197 -179.9533 179.9818 0.0088 179.9431 -0.0381 -0.012 -179.9932 -179.9718 0.0369 -0.0038 -179.9951 0.0104 -179.9682 179.9922 0.0136 0.0024 -179.9649 179.9937 0.0264 -0.0057 179.9618 179.9735 -0.059 -0.3445 179.8064 179.6767 -0.1723 -157.8124 23.3296 19.8447 -159.0133 178.7723 1.2569 1.1679 -176.3475 -179.0201 0.2436 -1.2488 178.0149 -179.9735 -0.3599 -2.3241 177.2895 179.2157 -0.2694 -0.3955 -179.8805 0.4899 -179.6824 -178.7468 1.0809 0.3289 -179.4992 179.7992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.2001999999998 AuxInfo=1/0/N:7,23,9,8,21,22,15,13,12,19,16,14,11,10,17,20,18,4,5,6,1,2,3/E:(22,23)/CRV:2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,23.1/rA:38O1O1O1N2NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s3;;s7;s7;s8;s9s10;s10;s11;s12;s13s14;s4s14;;s1s5s17;s17;s6s19;s17;s20;s21s22;s7;s7;s8;s8;s9;s9;s12;s13;s15;s16;s5;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.927354 0.000000 6.024246 2.164599 0.000000 2.764882 7.799203 6.393351 0.000000 2.330769 6.491100 5.239329 1.374452 0.000000 5.905708 1.218928 1.219608 6.640524 5.362274 0.000000 8.321066 14.282324 12.613019 6.629608 8.001413 13.081503 0.000000 6.817388 12.963371 11.366743 5.337191 6.687098 11.772400 1.550164 0.000000 8.588446 14.060207 12.331883 6.481070 7.839534 12.860386 1.550586 2.498877 0.000000 6.184892 11.917336 10.285345 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2.178853 4.442546 2.987831 4.894732 4.295980 6.338354 10.893971 9.524971 11.242161 12.628132 12.018118 13.619130 13.321884 2.367440 2.957163 4.196850 3.804863 0.000000 9.465168 14.620792 12.672231 7.165026 8.494368 13.342971 2.229539 3.292658 1.107053 3.188668 2.178590 4.442409 2.986844 4.894091 4.295008 6.337482 10.900158 9.517561 11.337581 12.718804 11.951044 13.638440 13.268163 2.957417 2.367629 3.805080 4.197170 1.771339 0.000000 4.248300 10.353253 8.753845 2.571742 3.907498 9.099936 4.379781 2.933974 4.620621 2.190235 3.460242 1.095198 3.945114 2.175294 3.447361 2.733237 6.029394 4.536548 6.768183 8.167489 6.939671 8.877501 8.316900 5.011136 5.010915 3.027818 3.028316 5.325941 5.325929 0.000000 8.574310 12.433604 10.337954 5.847266 6.967955 11.177677 4.369056 4.612206 2.922661 3.454162 2.183917 3.946210 1.096039 3.457064 2.178379 4.665769 9.407267 8.240202 9.505815 10.812243 10.651826 11.915984 11.827891 5.000175 4.999468 5.316628 5.317368 3.017933 3.016746 5.041117 0.000000 6.808985 9.956448 7.877968 4.005972 4.847386 8.712124 5.870395 5.423974 4.804217 3.916147 3.432411 3.454814 2.177154 2.183179 1.097542 2.690360 7.199320 6.216626 7.145195 8.401247 8.504089 9.547840 9.578917 6.574499 6.573713 5.963847 5.964817 5.102989 5.102011 4.347258 2.507672 0.000000 4.736906 7.806084 5.869873 2.128623 2.551844 6.540572 7.032689 6.078528 6.393315 4.642178 4.876309 3.494427 4.071263 2.198896 2.661513 1.110703 4.823698 3.951282 4.788359 6.078092 6.145831 7.180874 7.194474 7.738293 7.736491 6.398381 6.400675 6.847662 6.845712 3.829237 4.750092 2.387792 0.000000 3.252854 5.879802 4.275610 2.102974 1.031250 4.622931 8.674138 7.453822 8.315504 6.221517 6.810279 4.857499 6.232119 3.979627 4.853492 2.514691 2.584718 2.108848 2.567105 3.901191 3.938305 4.918409 4.916711 9.344611 9.342637 7.586207 7.588752 8.835359 8.833382 4.668789 7.000410 4.675730 2.288404 0.000000 4.083232 3.932355 2.379000 3.967755 2.710336 2.650668 10.533296 9.291736 10.178949 8.098400 8.679832 6.739335 8.049616 5.882274 6.665627 4.449091 2.212473 2.877855 1.094443 2.151406 3.460141 3.440080 3.926550 11.104958 11.272619 9.480474 9.280816 10.590605 10.766230 6.476167 8.748981 6.353676 4.077284 2.104631 0.000000 2.491928 6.093414 6.071856 4.957999 3.981117 5.369693 11.021934 9.510728 11.226490 8.824335 9.895485 7.488224 9.804222 7.351714 8.611972 6.161047 2.159973 2.641216 3.423979 3.883968 1.094757 3.448382 2.190265 11.632837 11.500892 9.243646 9.407233 11.920195 11.791738 6.688478 10.762316 8.766662 6.485595 4.438704 4.355722 0.000000 6.165028 2.436132 3.977481 7.596794 6.223065 2.695169 14.292764 12.900509 14.140317 11.892058 12.662348 10.488368 12.151988 9.847357 10.770901 8.401027 3.945358 5.455835 3.452023 2.169973 3.452595 1.093072 2.198591 14.892416 14.916835 12.857950 12.829748 14.666525 14.691414 9.967390 12.901145 10.498218 8.154002 5.922165 4.317339 4.373741 0.000000 4.898842 4.852494 5.775310 7.060708 5.841120 4.665417 13.442621 11.953879 13.540510 11.169451 12.147418 9.794986 11.893173 9.461565 10.603280 8.128438 3.450504 4.673127 3.928663 3.416270 2.173916 2.172195 1.094297 14.053201 13.952875 11.730643 11.849772 14.189746 14.090625 9.076208 12.776547 10.569767 8.194811 5.936281 5.020686 2.526408 2.537324 0.000000 0.7117537 0.0756896 0.0690835 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 73681 LenC2= 10605 LenP2D= 33403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.65D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 242 242 242 242 242 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1044.76599144989 -1044.11848608065 0.647505369237 -1042.57515724042 1.543328840237 -1045.06026220044 -2.485104960020 -1045.23339362942 -0.173131428983 -1045.22041887968 0.012974749744 -1045.23389036879 -0.013471489112 -1045.28311726979 -0.049226900997 -1045.28340195994 -0.000284690157 -1045.28348092807 -0.000078968127 -1045.28348939678 -0.000008468706 -1045.28350095573 -0.000011558950 -1045.28349671387 0.000004241852 -1045.28350163678 -0.000004922909 -1045.28350168295 -0.000000046165 -1045.28350175324 -0.000000070293 -1045.28350178513 -0.000000031890 -1045.28350178653 -0.000000001404 -1045.28350178662 -0.000000000083 -1045.28350178664 -0.000000000027 -1045.28350179 20 1.041593827573e+03 -5.754771065729e+03 2.009457813238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18703174e+00 -1.37749989e+00 3.65930827e-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 8 8 8 7 7 7 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 -0.024187393 0.045677374 0.053495644 0.094892244 -0.020225038 -0.002090964 -0.053843953 0.033618991 -0.073355694 0.001770830 0.002583929 0.002382786 0.003460228 0.007786469 0.006460803 -0.033379533 -0.010743747 0.061688727 -0.007939072 0.004944826 0.003843207 0.001592734 0.006666637 0.007343605 -0.008638408 -0.001773306 -0.003574498 -0.006890410 -0.000125312 -0.001294194 -0.003304225 0.006866210 0.006863725 0.006340227 0.003387008 0.004922467 0.002389201 -0.007078159 -0.007223199 0.020236631 -0.002887664 0.000601416 -0.004631984 -0.005274649 -0.006717432 -0.017908600 0.002496537 -0.000283835 -0.009406093 0.001392666 0.004212094 0.018823485 -0.048691481 -0.056296160 -0.001094073 0.001785407 -0.014177267 -0.004322578 -0.001424990 0.010302982 -0.002796504 -0.001102416 0.010534392 0.014569763 -0.001750242 -0.007229496 0.003847593 -0.003774664 0.009226377 -0.000830923 0.001039683 -0.000098518 -0.001012537 -0.000009960 0.000911075 0.000818744 0.000267568 0.001061103 0.000889843 0.000823017 0.000502055 -0.000950700 -0.000356098 -0.001548593 -0.001114916 -0.001392622 -0.000639019 0.003000604 -0.000311932 0.000209250 -0.003761987 -0.002940098 -0.003846492 0.004047017 -0.003870977 -0.003426125 0.006363481 -0.002900072 -0.002031558 0.003016179 -0.002330476 -0.001465421 0.001710153 -0.000918484 0.000976685 -0.000717639 0.000593581 -0.000310798 -0.002021400 0.000927948 -0.001029034 0.000983969 -0.000975466 0.001099901 0.094892244 0.018263052 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1045.30729328910 -1045.30733218864 -0.000038899544 -1045.30732875770 0.000003430944 -1045.30733276717 -0.000004009472 -1045.30733277635 -0.000000009180 -1045.30733293433 -0.000000157974 -1045.30733296898 -0.000000034652 -1045.30733296971 -0.000000000729 -1045.30733296974 -0.000000000033 -1045.30733296979 -0.000000000049 -1045.30733297 10 1.040392023122e+03 -5.719173450895e+03 1.992395378999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.812420 -18.812071 -18.752316 -14.222855 -14.080016 -14.051422 -10.023269 -9.991118 -9.958689 -9.957123 -9.955562 -9.953220 -9.947005 -9.945753 -9.925481 -9.916750 -9.915943 -9.913872 -9.911722 -9.906482 -9.904982 -9.901650 -9.901129 -1.121527 -0.978952 -0.966354 -0.932134 -0.833970 -0.806015 -0.789844 -0.756109 -0.741986 -0.724800 -0.692373 -0.667709 -0.656933 -0.636666 -0.616943 -0.592150 -0.570185 -0.559830 -0.547541 -0.526358 -0.521615 -0.508945 -0.486935 -0.480354 -0.472616 -0.468299 -0.458064 -0.447566 -0.433665 -0.425401 -0.424128 -0.411072 -0.408118 -0.404663 -0.380567 -0.376972 -0.369922 -0.369071 -0.361265 -0.353284 -0.350861 -0.345205 -0.324649 -0.316222 -0.312486 -0.309240 -0.295959 -0.294547 -0.281410 -0.272277 -0.268987 -0.266763 -0.250541 -0.249615 -0.245967 -0.224459 -0.220275 -0.200127 -0.150174 -0.107051 -0.080148 -0.063237 -0.041882 -0.011332 0.002510 0.025523 0.050769 0.070553 0.076686 0.081824 0.085229 0.094801 0.096801 0.103999 0.113153 0.116912 0.123786 0.126400 0.129698 0.134283 0.139088 0.144062 0.146996 0.155127 0.157746 0.173576 0.180108 0.191448 0.197831 0.202334 0.208875 0.213290 0.222573 0.232468 0.235842 0.237551 0.245961 0.248400 0.251943 0.257589 0.263011 0.266892 0.274796 0.277314 0.282306 0.285081 0.285944 0.297499 0.302785 0.308159 0.311732 0.321141 0.324879 0.331958 0.338026 0.340451 0.344249 0.347385 0.353484 0.355991 0.364146 0.367405 0.370872 0.379184 0.383534 0.385560 0.390176 0.399064 0.401747 0.406779 0.414800 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13254 0.85915 0.97834 0.85642 1.30415 1.01894 1.04544 0.42588 0.33925 0.26232 1.13277 0.85881 0.99224 0.93118 0.88046 1.03198 1.37164 0.18764 0.36303 0.44894 1.13276 0.85883 0.99130 0.93025 1.15619 1.04774 1.08195 0.33975 0.37321 0.29624 1.15990 0.83009 0.90152 0.78524 0.82850 0.94666 1.08653 -0.04047 0.25093 0.19175 1.15921 0.83103 0.83389 0.73548 0.91621 1.12831 1.04015 0.13296 0.39325 0.24362 1.15967 0.83046 0.89493 0.64904 0.95081 0.96001 0.99619 0.06994 0.30702 0.16097 1.17432 0.81427 0.72378 0.62918 0.87408 0.91129 0.86112 0.13070 0.20719 0.12114 1.17427 0.81420 0.72295 0.65729 0.84760 0.91893 0.90710 0.11117 0.21896 0.18031 1.17427 0.81420 0.72305 0.65456 0.87859 0.90826 0.88555 0.13424 0.21194 0.16289 1.17442 0.81379 0.75753 0.42388 0.92460 0.79084 0.86314 -0.12958 0.14263 -0.02944 1.17444 0.81384 0.76056 0.41932 0.89700 0.79269 0.88041 -0.06094 0.12495 -0.05400 1.17435 0.81393 0.74814 0.59957 0.92974 0.79726 0.89387 0.14460 0.21044 0.21783 1.17436 0.81406 0.74923 0.54928 0.91758 0.80904 0.89428 0.10042 0.20668 0.17322 1.17436 0.81400 0.75815 0.39680 0.89238 0.82315 0.89374 -0.12115 0.07737 -0.19066 1.17439 0.81405 0.75129 0.56116 0.92157 0.80327 0.88335 0.11508 0.23210 0.14899 1.17438 0.81405 0.76727 0.52808 0.92250 0.81137 0.86284 0.08242 0.23637 0.19744 1.17437 0.81390 0.75523 0.47526 0.90276 0.77953 0.91963 -0.05538 0.22471 -0.29535 1.17448 0.81405 0.78833 0.22163 0.89594 0.77515 0.83035 0.11098 0.14421 0.06647 1.17434 0.81395 0.74975 0.59811 0.91511 0.75475 0.95410 0.15930 0.21920 0.14079 1.17440 0.81395 0.76832 0.36061 0.92942 0.84452 0.79893 -0.18355 0.21348 -0.09347 1.17443 0.81398 0.75953 0.58469 0.91833 0.71894 0.95782 0.05969 0.19739 0.17253 1.17440 0.81405 0.75851 0.56386 0.95891 0.73898 0.91023 0.15993 0.20664 0.07124 1.17440 0.81413 0.75686 0.53339 0.92416 0.75247 0.93263 0.00608 0.22940 0.05762 0.51623 0.25602 0.51624 0.25617 0.51201 0.25335 0.51199 0.25324 0.51159 0.25556 0.51159 0.25580 0.51067 0.19877 0.51578 0.24231 0.51552 0.26140 0.51345 0.27964 0.49404 0.21252 0.50732 0.21758 0.50736 0.20620 0.50592 0.20266 0.51305 0.23995 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 O O O N N N 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 -0.222439 -0.198691 -0.208214 0.059352 -0.414138 0.020963 -0.447062 -0.552764 -0.547543 0.268175 0.251717 -0.529718 -0.388157 0.481882 -0.405253 -0.396711 0.305334 0.178399 -0.479408 0.373400 -0.357324 -0.356743 -0.181127 0.227747 0.227592 0.234641 0.234767 0.232848 0.232604 0.290563 0.241911 0.223085 0.206910 0.293438 0.275094 0.286438 0.291424 0.247007 0.00000 -1.24608336e+00 -5.47252583e-01 2.28581634e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1672 -1.3910 0.5810 3.5077 -115.6809 -133.5136 -140.3851 -1.4010 25.4737 -1.8148 14.1790 -3.6537 -10.5252 -1.4010 25.4737 -1.8148 -174.1127 78.1500 56.0559 14.2935 61.4954 171.6129 -31.4426 18.3715 4.8008 -40.6462 -16397.8092 -517.6617 -1775.2906 800.5734 1096.5175 754.4270 -198.4446 313.9405 -241.2916 -2966.2760 -3245.1789 -376.7938 -179.9283 6.8583 325.5594 0 -1045.307333 7.998E-9 4.502E-5 10.5417307,-2.7164701,-7.8252606,-1.0416442,18.9391014,-1.3492926 C01 [X(C17H15N3O3)] -1.2460834 -0.5472526 0.2285816 @ -0.000001160 0.000011808 0.000013030 -0.000112090 0.000009803 -0.000022887 0.000037667 -0.000012721 -0.000016733 0.000007653 0.000007145 0.000056737 -0.000079672 0.000010812 0.000001858 0.000149199 0.000004587 -0.000153087 -0.000013212 0.000003102 0.000002813 0.000003643 0.000009981 0.000019699 -0.000016805 -0.000005114 -0.000000150 -0.000011627 -0.000011067 -0.000018559 0.000013335 0.000008602 0.000015524 -0.000024940 0.000010110 0.000019955 0.000012698 0.000002293 -0.000004253 0.000063578 -0.000029377 0.000009480 -0.000013838 -0.000009881 -0.000015775 0.000040430 0.000069442 -0.000015386 0.000015109 0.000088940 -0.000000445 -0.000068102 -0.000070397 -0.000040733 -0.000068490 -0.000017435 -0.000017191 -0.000039429 0.000022667 0.000261661 0.000059953 -0.000051561 -0.000002049 0.000069530 -0.000012479 -0.000134855 -0.000094296 0.000018796 0.000063125 0.000004888 -0.000007580 0.000004165 0.000007999 -0.000004747 -0.000003282 -0.000002086 -0.000005813 -0.000006157 -0.000001855 -0.000005862 -0.000000991 0.000008779 0.000000756 0.000001222 0.000004460 0.000001503 -0.000004720 0.000008448 -0.000004702 -0.000003854 0.000006114 0.000002952 -0.000000909 -0.000001898 0.000005433 0.000002043 0.000017089 -0.000026018 -0.000005597 -0.000013650 0.000000844 -0.000001508 0.000061841 -0.000012090 -0.000009981 -0.000010446 0.000001485 -0.000010477 -0.000018941 0.000002806 0.000011799 0.000000124 -0.000007026 0.000006467 294.2001999999998 AuxInfo=1/0/N:7,23,9,8,21,22,15,13,12,19,16,14,11,10,17,20,18,4,5,6,1,2,3/E:(22,23)/CRV:2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,23.1/rA:38O1O1O1N2NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s3;;s7;s7;s8;s9s10;s10;s11;s12;s13s14;s4s14;;s1s5s17;s17;s6s19;s17;s20;s21s22;s7;s7;s8;s8;s9;s9;s12;s13;s15;s16;s5;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000291929 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H15N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2001999999998 0 1 AuxInfo=1/0/N:7,23,9,8,21,22,15,13,12,19,16,14,11,10,17,20,18,4,5,6,1,2,3/E:(22,23)/CRV:2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,23.1/rA:38O1O1O1N2NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s3;;s7;s7;s8;s9s10;s10;s11;s12;s13s14;s4s14;;s1s5s17;s17;s6s19;s17;s20;s21s22;s7;s7;s8;s8;s9;s9;s12;s13;s15;s16;s5;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5807.inp" -scrdir="/scratch/" chk=000291929-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 000291929 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 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000265 0.000051 0.075304 0.021157 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.923443e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1641.0787315291 260 612 260 81 81 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 38 38 38 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 0 294.2001999999998 AuxInfo=1/0/N:7,23,9,8,21,22,15,13,12,19,16,14,11,10,17,20,18,4,5,6,1,2,3/E:(22,23)/CRV:2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,23.1/rA:38O1O1O1N2NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s3;;s7;s7;s8;s9s10;s10;s11;s12;s13s14;s4s14;;s1s5s17;s17;s6s19;s17;s20;s21s22;s7;s7;s8;s8;s9;s9;s12;s13;s15;s16;s5;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.209368 0.000000 6.367123 2.280795 0.000000 2.809434 7.836249 6.251009 0.000000 2.349865 6.493510 5.046066 1.386742 0.000000 6.149929 1.289863 1.292162 6.579537 5.255959 0.000000 8.598005 14.463162 12.631139 6.723629 8.110367 13.180672 0.000000 7.085111 13.208486 11.482591 5.416156 6.791476 11.938220 1.569042 0.000000 8.830082 14.075199 12.120757 6.567472 7.922553 12.788241 1.568955 2.526473 0.000000 6.409651 12.023562 10.209632 4.299780 5.683908 10.742090 2.453373 1.520930 2.430733 0.000000 7.532104 12.566805 10.618715 5.125346 6.457179 11.281225 2.451004 2.428716 1.519256 1.422094 0.000000 5.090313 10.658985 8.902861 2.897884 4.283524 9.382697 3.831717 2.630658 3.758954 1.404076 2.456282 0.000000 7.561877 11.837277 9.803480 4.889903 6.087032 10.563859 3.837893 3.762169 2.638480 2.457066 1.411634 2.850174 0.000000 5.118252 9.767723 7.890602 2.427756 3.676409 8.485439 4.844603 3.899853 4.338062 2.443714 2.830710 1.426126 2.465124 0.000000 6.471379 10.435582 8.419494 3.700039 4.789643 9.164659 4.834396 4.327360 3.891021 2.818637 2.436274 2.463169 1.411557 1.424138 0.000000 4.119812 8.322464 6.501773 1.318415 2.304010 7.044394 6.241749 5.151153 5.803237 3.797110 4.295762 2.523421 3.791550 1.465491 2.488404 0.000000 2.423712 4.813129 4.177382 3.751522 2.452833 3.784611 10.376455 8.963233 10.315800 8.004585 8.875726 6.603092 8.539364 6.123540 7.229826 4.752078 0.000000 1.260761 6.200775 5.193682 2.418961 1.401496 5.071767 8.901180 7.467865 8.913184 6.560776 7.509432 5.168760 7.304183 4.845571 6.072201 3.594733 1.512715 0.000000 3.693037 3.645982 2.763201 4.295423 2.928271 2.488182 10.992890 9.667701 10.757493 8.566506 9.270735 7.173116 8.743653 6.455867 7.370202 5.011290 1.414540 2.583680 0.000000 4.836633 2.381657 2.382060 5.698986 4.323513 1.485965 12.402691 11.073854 12.153330 9.974688 10.660461 8.581199 10.089032 7.839334 8.701027 6.385571 2.432556 3.852473 1.410271 0.000000 2.849142 5.016664 5.007689 4.893738 3.706599 4.275583 11.313639 9.842067 11.381341 9.015057 9.984389 7.633914 9.748259 7.304884 8.476726 5.993465 1.420508 2.499304 2.445665 2.789683 0.000000 5.092137 2.778682 3.653304 6.524502 5.158228 2.497044 13.209326 11.811052 13.079699 10.815187 11.609541 9.411280 11.138048 8.804023 9.769089 7.367974 2.852742 4.362818 2.473693 1.410852 2.448563 0.000000 4.249879 4.188406 4.801822 6.168541 4.892090 3.780758 12.690531 11.231118 12.708694 10.365169 11.286333 8.973580 10.968449 8.552774 9.653646 7.183500 2.461988 3.814040 2.834401 2.420102 1.410596 1.411001 0.000000 9.171961 15.034240 13.181244 7.382403 8.759540 13.751263 1.103609 2.214520 2.214169 3.213220 3.210932 4.536302 4.542669 5.567087 5.557054 6.941040 10.984634 9.511810 11.584721 12.993080 11.925575 13.811100 13.300223 0.000000 9.140639 15.185718 13.407230 7.383155 8.761055 13.911464 1.103605 2.214570 2.214056 3.213140 3.210638 4.535990 4.541978 5.566412 5.556246 6.940136 10.990640 9.504235 11.677310 13.081192 11.857771 13.830039 13.246228 1.772865 0.000000 6.910277 13.346651 11.742293 5.526992 6.861254 12.097998 2.228963 1.106360 3.291636 2.178757 3.185592 2.978201 4.443658 4.301900 4.882519 5.421709 8.917756 7.410385 9.746847 11.135016 9.675291 11.765677 11.079418 2.957448 2.367895 0.000000 6.951715 13.174335 11.483972 5.526110 6.859438 11.913741 2.228979 1.106374 3.291750 2.179001 3.185974 2.978810 4.444453 4.302896 4.883546 5.422987 8.910469 7.420198 9.635953 11.031587 9.758287 11.743539 11.143950 2.367833 2.957471 1.771024 0.000000 9.495223 14.463448 12.433024 7.164110 8.492675 13.175915 2.229280 3.292371 1.107020 3.188535 2.178854 4.442547 2.987831 4.894732 4.295980 6.338354 10.893971 9.524972 11.242161 12.628133 12.018118 13.619131 13.321885 2.367440 2.957163 4.196850 3.804863 0.000000 9.465168 14.620792 12.672230 7.165027 8.494368 13.342971 2.229539 3.292658 1.107052 3.188667 2.178591 4.442409 2.986844 4.894091 4.295008 6.337482 10.900157 9.517562 11.337581 12.718804 11.951044 13.638440 13.268163 2.957416 2.367628 3.805080 4.197170 1.771339 0.000000 4.248300 10.353254 8.753846 2.571743 3.907498 9.099937 4.379780 2.933974 4.620621 2.190235 3.460242 1.095198 3.945114 2.175295 3.447362 2.733238 6.029394 4.536549 6.768183 8.167490 6.939671 8.877502 8.316901 5.011136 5.010914 3.027817 3.028316 5.325942 5.325929 0.000000 8.574309 12.433604 10.337954 5.847266 6.967955 11.177677 4.369056 4.612207 2.922662 3.454162 2.183917 3.946211 1.096039 3.457064 2.178379 4.665768 9.407267 8.240203 9.505815 10.812244 10.651826 11.915984 11.827891 5.000175 4.999468 5.316629 5.317368 3.017934 3.016746 5.041118 0.000000 6.808985 9.956448 7.877968 4.005972 4.847386 8.712125 5.870394 5.423974 4.804216 3.916146 3.432410 3.454814 2.177154 2.183178 1.097541 2.690360 7.199320 6.216627 7.145195 8.401248 8.504089 9.547841 9.578917 6.574498 6.573712 5.963847 5.964817 5.102989 5.102010 4.347258 2.507671 0.000000 4.736906 7.806084 5.869872 2.128623 2.551844 6.540572 7.032689 6.078528 6.393315 4.642178 4.876309 3.494427 4.071263 2.198896 2.661513 1.110703 4.823698 3.951282 4.788359 6.078092 6.145832 7.180875 7.194474 7.738293 7.736490 6.398381 6.400676 6.847662 6.845712 3.829238 4.750092 2.387792 0.000000 3.252854 5.879801 4.275609 2.102974 1.031250 4.622931 8.674138 7.453822 8.315504 6.221518 6.810279 4.857499 6.232120 3.979627 4.853492 2.514691 2.584718 2.108848 2.567104 3.901191 3.938305 4.918409 4.916712 9.344611 9.342637 7.586207 7.588753 8.835359 8.833382 4.668789 7.000410 4.675730 2.288405 0.000000 4.083231 3.932355 2.379000 3.967754 2.710336 2.650669 10.533296 9.291736 10.178948 8.098399 8.679832 6.739334 8.049616 5.882274 6.665627 4.449090 2.212473 2.877854 1.094443 2.151407 3.460142 3.440081 3.926550 11.104957 11.272618 9.480474 9.280816 10.590605 10.766229 6.476166 8.748980 6.353676 4.077284 2.104630 0.000000 2.491928 6.093414 6.071855 4.957998 3.981117 5.369693 11.021934 9.510728 11.226489 8.824335 9.895485 7.488223 9.804222 7.351714 8.611972 6.161047 2.159973 2.641216 3.423978 3.883968 1.094757 3.448383 2.190266 11.632837 11.500892 9.243646 9.407233 11.920195 11.791737 6.688478 10.762315 8.766661 6.485595 4.438704 4.355721 0.000000 6.165028 2.436132 3.977480 7.596794 6.223065 2.695168 14.292763 12.900509 14.140316 11.892058 12.662347 10.488367 12.151988 9.847357 10.770901 8.401027 3.945358 5.455834 3.452022 2.169973 3.452596 1.093072 2.198591 14.892416 14.916834 12.857950 12.829748 14.666525 14.691413 9.967390 12.901144 10.498218 8.154002 5.922165 4.317339 4.373741 0.000000 4.898843 4.852494 5.775310 7.060708 5.841121 4.665417 13.442621 11.953880 13.540511 11.169452 12.147418 9.794986 11.893173 9.461566 10.603281 8.128438 3.450505 4.673127 3.928663 3.416269 2.173917 2.172195 1.094298 14.053201 13.952876 11.730644 11.849773 14.189747 14.090625 9.076209 12.776547 10.569767 8.194812 5.936281 5.020686 2.526409 2.537324 0.000000 C17H15N3O3 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 0 294.2001999999998 AuxInfo=1/0/N:7,23,9,8,21,22,15,13,12,19,16,14,11,10,17,20,18,4,5,6,1,2,3/E:(22,23)/CRV:2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,23.1/rA:38O1O1O1N2NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s3;;s7;s7;s8;s9s10;s10;s11;s12;s13s14;s4s14;;s1s5s17;s17;s6s19;s17;s20;s21s22;s7;s7;s8;s8;s9;s9;s12;s13;s15;s16;s5;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7117537 0.0756896 0.0690835 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= 14196 NPrTT= 73681 LenC2= 10605 LenP2D= 33403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.65D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 242 242 242 242 242 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1044.77461840425 -1044.82383109857 -0.049212694321 -1042.67981319318 2.144017905393 -1045.04305291252 -2.363239719336 -1045.20152810609 -0.158475193576 -1044.75894953176 0.442578574331 -1045.25713683280 -0.498187301041 -1045.30224127358 -0.045104440777 -1045.30487024139 -0.002628967812 -1045.30711561181 -0.002245370424 -1045.30718504033 -0.000069428514 -1045.30719966385 -0.000014623524 -1045.30731367632 -0.000114012466 -1045.30730422830 0.000009448017 -1045.30731398866 -0.000009760360 -1045.30731442760 -0.000000438942 -1045.30731454629 -0.000000118688 -1045.30731456857 -0.000000022281 -1045.30731457159 -0.000000003017 -1045.30731457185 -0.000000000265 -1045.30731457189 -0.000000000035 -1045.30731457188 0.000000000013 -1045.30731457 22 1.040392201509e+03 -5.719173831740e+03 1.992395584131e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 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= 33930 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540557. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 1.30D+03 2.30D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 1.12D+03 1.33D+01. 114 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 1.82D+00 1.21D-01. 114 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 1.61D-03 3.58D-03. 93 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 3.33D-07 5.32D-05. 18 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 3.25D-11 7.84D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 9.20D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 570 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 453.077 -24.259 237.101 -5.570 -3.715 100.944 776.142 -92.173 558.317 -13.460 -11.116 166.278 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2997.900S 2018-04-10T15:29:26.000+02:00 -18.81241 -18.81207 -18.75232 -14.22285 -14.08002 -14.05143 -10.02327 -9.99111 -9.95868 -9.95711 -9.95557 -9.95321 -9.94700 -9.94575 -9.92548 -9.91675 -9.91594 -9.91387 -9.91172 -9.90648 -9.90498 -9.90165 -9.90113 -1.12152 -0.97895 -0.96635 -0.93214 -0.83396 -0.80601 -0.78984 -0.75611 -0.74198 -0.72480 -0.69237 -0.66771 -0.65693 -0.63667 -0.61694 -0.59215 -0.57018 -0.55983 -0.54754 -0.52636 -0.52161 -0.50894 -0.48694 -0.48035 -0.47261 -0.46829 -0.45806 -0.44757 -0.43366 -0.42540 -0.42413 -0.41107 -0.40812 -0.40466 -0.38057 -0.37697 -0.36992 -0.36907 -0.36127 -0.35328 -0.35086 -0.34520 -0.32465 -0.31622 -0.31249 -0.30924 -0.29596 -0.29455 -0.28141 -0.27227 -0.26898 -0.26676 -0.25054 -0.24961 -0.24597 -0.22446 -0.22027 -0.20013 -0.15017 -0.10705 -0.08015 -0.06324 -0.04188 -0.01133 0.00251 0.02552 0.05077 0.07055 0.07668 0.08182 0.08523 0.09479 0.09680 0.10400 0.11316 0.11691 0.12379 0.12641 0.12971 0.13429 0.13909 0.14407 0.14699 0.15512 0.15775 0.17357 0.18011 0.19145 0.19784 0.20236 0.20885 0.21328 0.22257 0.23248 0.23585 0.23756 0.24596 0.24839 0.25194 0.25758 0.26301 0.26690 0.27482 0.27731 0.28231 0.28508 0.28594 0.29751 0.30281 0.30816 0.31175 0.32116 0.32488 0.33196 0.33799 0.34044 0.34424 0.34741 0.35348 0.35601 0.36415 0.36740 0.37090 0.37918 0.38355 0.38556 0.39017 0.39908 0.40177 0.40678 0.41483 0.42012 0.42783 0.43261 0.44100 0.44290 0.45081 0.45484 0.46259 0.47111 0.47346 0.48191 0.48980 0.51138 0.51841 0.52229 0.52580 0.53127 0.55180 0.55541 0.56758 0.57268 0.58368 0.58568 0.59916 0.61182 0.62237 0.62918 0.63317 0.65555 0.66406 0.67179 0.67772 0.68762 0.70820 0.71880 0.72493 0.74675 0.75328 0.76433 0.78123 0.80566 0.81788 0.83555 0.86322 0.88326 0.90640 0.91779 0.92224 0.94080 0.95169 0.95533 0.96094 0.96439 0.97061 0.98990 1.01640 1.01961 1.02222 1.04236 1.06099 1.06910 1.09131 1.10609 1.11925 1.12531 1.15010 1.16240 1.17009 1.19241 1.22650 1.24809 1.26934 1.27517 1.31285 1.35809 1.37985 1.43229 1.43680 1.50187 1.52673 1.54196 1.67520 1.73352 22.23318 22.29265 22.48546 22.51250 22.51872 22.55188 22.56307 22.58272 22.61823 22.62249 22.63739 22.65900 22.68484 22.69334 22.73496 22.73931 22.79885 31.33091 31.42243 31.52831 41.43630 41.53781 41.54537 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 O O O N N N 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 -0.222412 -0.198706 -0.208214 0.059417 -0.414084 0.020942 -0.446992 -0.552840 -0.547629 0.268203 0.251775 -0.529777 -0.388209 0.481945 -0.405260 -0.396865 0.305252 0.178307 -0.479409 0.373504 -0.357256 -0.356775 -0.181162 0.227737 0.227571 0.234657 0.234786 0.232868 0.232614 0.290562 0.241940 0.223100 0.206959 0.293450 0.275115 0.286421 0.291448 0.247018 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 O O O N N N C C C C C C C C C C C C C C C C C -0.222412 -0.198706 -0.208214 0.059417 -0.120634 0.020942 0.008316 -0.083397 -0.082146 0.268203 0.251775 -0.239215 -0.146269 0.481945 -0.182159 -0.189906 0.305252 0.178307 -0.204294 0.373504 -0.070835 -0.065327 0.065855 0.00000 -1.19214201e+00 -2.78134001e-02 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