Gaussian 09 GINC-KIMIK2032 CBGUSER 000251508 EM64L-G09RevD.01 9-Feb-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 336.1756999999998 0 1 AuxInfo=1/0/N:25,18,20,24,17,21,14,15,13,22,19,16,23,11,8,12,10,9,7,5,6,4,2,3,1/CRV:3.3,4.3,6.3,10.3,11.3,13.3,15.2,17.2,18.2,21.1/rA:43OOOOOO1NN2N2N2NNCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s2s13;s3s14;s1s7s15;s4s13;s5s17;s7s9;s7s8;s8s19;s10s11s21;s9s10s12;s6s12;s24;s13;s14;s15;s16;s17;s18;s18;s2;s3;s20;s4;s5;s11;s11;s12;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2296.inp" -scrdir="/scratch/" chk=000251508.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 000251508 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 14 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 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 R44 R45 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 21 24 25 25 25 13 16 14 33 15 34 17 36 18 37 24 16 19 20 20 21 19 23 22 23 22 38 39 23 24 40 14 17 26 15 27 16 28 29 18 30 31 32 21 35 22 25 41 42 43 1.458 1.4411 1.4177 0.9823 1.4163 1.0095 1.4356 0.9862 1.4411 0.9763 1.2063 1.4779 1.3966 1.4377 1.3367 1.4065 1.3721 1.3682 1.3777 1.3934 1.3686 1.0096 1.0075 1.4138 1.4321 1.0292 1.5455 1.5437 1.1104 1.5503 1.1181 1.5634 1.1129 1.1186 1.5372 1.1169 1.1056 1.1047 1.4348 1.0828 1.4302 1.5021 1.099 1.1045 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 13 14 15 17 18 16 16 19 20 19 22 22 22 38 23 23 24 1 1 1 14 14 17 2 2 2 13 13 15 3 3 3 14 14 16 1 1 1 7 7 15 4 4 4 13 13 18 5 5 5 17 17 31 7 7 9 7 7 8 8 8 19 10 10 11 9 9 10 6 6 12 24 24 24 41 41 42 1 2 3 4 5 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 16 33 34 36 37 19 20 20 21 23 23 38 39 39 24 40 40 14 17 26 17 26 26 13 15 27 15 27 27 14 16 28 16 28 28 7 15 29 15 29 29 13 18 30 18 30 30 17 31 32 31 32 32 9 21 21 8 35 35 19 22 22 11 21 21 10 12 12 12 25 25 41 42 43 42 43 43 109.8782 111.7221 109.0775 109.2392 110.1655 123.4468 130.419 106.0825 106.1262 112.8448 118.4885 120.1407 121.0297 118.8292 125.6391 114.8094 119.547 107.4274 106.9761 104.8349 112.1862 112.943 111.9086 111.3725 110.7857 103.3256 105.3331 113.489 112.6964 108.2648 107.7773 110.3641 105.0757 111.3405 113.7331 105.8988 108.1051 107.6969 111.8939 110.1888 112.7135 103.3972 110.2294 108.8823 111.6206 112.2636 110.221 103.8283 110.2641 108.641 111.516 111.8769 110.488 128.104 106.1104 125.7816 111.8732 120.7499 127.3768 109.8076 133.7805 116.4119 118.3164 119.3731 122.3105 127.0946 118.9794 113.9259 123.3469 124.5369 112.1155 112.7132 109.7412 112.7188 106.6641 107.952 106.7023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 16 16 16 13 13 13 33 33 33 34 34 34 36 36 36 37 37 37 19 19 19 20 20 20 16 16 20 20 16 16 19 19 21 21 20 20 23 23 19 19 23 23 22 22 38 38 39 39 24 24 40 40 23 23 40 40 1 1 1 17 17 17 26 26 26 1 1 1 14 14 14 26 26 26 2 2 2 13 13 13 27 27 27 3 3 3 14 14 14 28 28 28 4 4 4 13 13 13 30 30 30 7 7 9 9 8 8 19 19 6 6 6 12 12 12 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 24 24 24 24 24 24 13 13 13 16 16 16 14 14 14 15 15 15 17 17 17 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 21 21 19 19 23 23 22 22 23 23 22 22 22 22 23 23 23 23 24 24 24 24 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 25 25 25 25 25 25 14 17 26 7 15 29 13 15 27 14 16 28 13 18 30 17 31 32 1 15 29 1 15 29 9 21 9 21 8 35 8 35 7 35 19 22 7 21 10 12 11 21 9 12 10 21 10 21 9 10 9 10 6 25 6 25 2 15 27 2 15 27 2 15 27 4 18 30 4 18 30 4 18 30 3 16 28 3 16 28 3 16 28 1 7 29 1 7 29 1 7 29 5 31 32 5 31 32 5 31 32 8 22 8 22 10 11 10 11 41 42 43 41 42 43 -21.6473 98.9927 -142.0318 137.0003 16.9313 -105.1242 56.7275 -60.162 178.905 154.0684 -92.7624 31.9771 -178.3191 -58.8839 62.1374 166.7988 47.2275 -73.991 -170.4254 -52.8636 73.375 12.5667 130.1285 -103.6329 3.0634 -177.6439 -179.3069 -0.0143 177.4608 -2.6162 0.0588 179.9818 -0.0771 -179.9938 0.0668 -179.9312 179.3517 0.1894 0.5025 -179.5934 -179.9309 -0.0124 -0.6012 179.4906 179.8524 -0.0636 0.0637 -179.8523 3.2425 -176.8413 -177.538 2.3782 1.612 -178.6799 -177.5737 2.1345 -102.8644 17.2977 141.0356 139.8451 -99.9928 23.7452 12.2409 132.403 -103.8591 171.2515 52.7779 -71.5557 -71.1887 170.3376 46.004 56.9643 -61.5093 174.1571 -131.6325 113.4143 -10.1413 107.8192 -7.134 -130.6896 -16.42 -131.3732 105.0712 -120.712 123.0562 -1.7938 -5.4206 -121.6524 113.4976 116.5934 0.3616 -124.4884 80.842 -160.4436 -36.1302 -164.8478 -46.1335 78.18 -39.3761 79.3383 -156.3482 -0.0313 179.967 179.2826 -0.7191 -179.407 0.5082 0.5951 -179.4897 117.8945 -0.8231 -119.5923 -61.8095 179.4729 60.7037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 258 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= 14382 LenP2D= 44561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.20D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00243 0.00302 0.00446 0.00655 0.00675 0.00820 0.00966 0.01127 0.01289 0.01330 0.01384 0.01484 0.01561 0.01639 0.01707 0.01831 0.01888 0.01913 0.02023 0.02107 0.02108 0.03119 0.03540 0.03693 0.03932 0.04205 0.04350 0.04535 0.05013 0.05104 0.05354 0.05445 0.05646 0.05876 0.05949 0.06101 0.06583 0.06950 0.07183 0.07417 0.07463 0.07502 0.07717 0.09262 0.10527 0.10880 0.12916 0.13288 0.14665 0.15527 0.15831 0.15998 0.15999 0.16001 0.16004 0.16023 0.16115 0.16179 0.16316 0.16657 0.17153 0.17628 0.19037 0.19380 0.21228 0.22306 0.23072 0.23774 0.23958 0.24849 0.24964 0.24995 0.25001 0.25076 0.25239 0.26023 0.26600 0.27491 0.28407 0.29362 0.31493 0.31716 0.31809 0.31947 0.32281 0.32380 0.32565 0.33088 0.33102 0.33176 0.33722 0.33808 0.33934 0.35391 0.35653 0.36375 0.37296 0.37528 0.38822 0.39370 0.39917 0.41112 0.41438 0.42719 0.42924 0.43659 0.44936 0.45637 0.45775 0.46046 0.46377 0.47173 0.48498 0.50120 0.50238 0.50832 0.51168 0.51841 0.52067 0.54647 0.80644 0.92537 RFO step: Lambda=-9.52856940D-08. 1 2 0.00097356 0.00000074 0.00000063 0.00000007 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 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.83965 2.77012 2.77784 1.87662 2.72617 1.89892 2.77494 1.87804 2.79258 1.86728 2.38454 2.77971 2.62628 2.65867 2.55274 2.66312 2.56758 2.56012 2.59531 2.60199 2.58508 1.92362 1.92278 2.66653 2.65360 1.93376 2.90976 2.90900 2.08290 2.94804 2.07418 2.98397 2.08974 2.09562 2.89779 2.09844 2.09211 2.09764 2.67416 2.05207 2.70309 2.88831 2.08950 2.07677 2.08921 1.83729 1.89182 1.92410 1.85255 1.92461 2.11515 2.30848 1.85732 1.81927 1.94611 2.06511 2.08654 2.08692 2.10970 2.24168 1.97524 2.06573 1.80220 1.94205 1.85829 1.98058 1.95712 1.91726 1.93546 1.94003 1.84900 1.82275 1.97041 1.94860 1.94096 1.94266 1.95274 1.80117 1.89208 1.92805 1.88855 1.87802 1.93065 1.97963 1.90183 1.88541 1.82693 1.91524 1.91631 1.96693 1.93096 1.90604 1.81816 1.94549 1.93382 1.93263 1.91890 1.91325 2.20493 1.85101 2.22723 1.96662 2.12264 2.19390 1.93051 2.33808 2.01459 2.07625 2.07869 2.12824 2.23451 2.06223 1.98643 2.17943 2.13206 1.97169 1.94008 1.89583 1.94010 1.89978 1.88628 1.90109 -0.70807 1.42248 -2.77195 2.64214 0.49686 -1.55896 0.87419 -1.14538 3.01795 2.75374 -1.53154 0.63504 -2.95848 -0.84351 1.25159 -3.05618 1.14224 -0.99351 -3.01431 -0.93207 1.16869 0.20957 2.29181 -1.89062 0.06209 -3.08454 3.14023 -0.00640 3.07760 -0.07109 0.00937 -3.13932 -0.00799 3.14104 0.00369 3.14158 3.12367 -0.01181 0.01734 -3.11896 3.13856 -0.00483 -0.00982 3.12668 3.13631 -0.00343 0.00335 -3.13638 0.07440 -3.06264 -3.10332 0.04283 -0.00082 3.13792 -3.10467 0.03406 -1.45218 0.63895 2.75918 2.72651 -1.46554 0.65469 0.54144 2.63257 -1.53038 2.99310 0.91262 -1.22691 -1.26654 2.93617 0.79663 0.93974 -1.14074 3.00291 -2.44539 1.75337 -0.29161 1.74974 -0.33468 -2.37967 -0.38485 -2.46927 1.76893 -2.17518 2.01975 -0.09029 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-0.00048 -0.00058 -0.00059 -0.00054 -0.00017 -0.00013 -0.00005 -0.00025 -0.00021 -0.00013 -0.00025 -0.00021 -0.00013 -0.00060 -0.00034 -0.00035 -0.00009 0.00041 0.00012 0.00007 -0.00022 0.00103 0.00096 0.00107 0.00117 0.00109 0.00120 2.83961 2.77001 2.77766 1.87657 2.72602 1.89895 2.77474 1.87796 2.79263 1.86726 2.38461 2.77977 2.62630 2.65858 2.55282 2.66310 2.56761 2.56013 2.59531 2.60196 2.58506 1.92363 1.92278 2.66658 2.65349 1.93376 2.90995 2.90902 2.08286 2.94809 2.07415 2.98420 2.08975 2.09562 2.89774 2.09846 2.09215 2.09760 2.67417 2.05207 2.70310 2.88826 2.08950 2.07679 2.08923 1.83717 1.89185 1.92412 1.85269 1.92452 2.11506 2.30855 1.85735 1.81927 1.94608 2.06512 2.08653 2.08697 2.10965 2.24166 1.97514 2.06584 1.80206 1.94236 1.85821 1.98039 1.95712 1.91737 1.93533 1.94005 1.84903 1.82269 1.97049 1.94868 1.94095 1.94273 1.95278 1.80108 1.89207 1.92805 1.88855 1.87795 1.93074 1.97973 1.90177 1.88536 1.82683 1.91518 1.91649 1.96707 1.93098 1.90586 1.81797 1.94553 1.93389 1.93283 1.91871 1.91330 2.20491 1.85101 2.22725 1.96660 2.12279 2.19377 1.93050 2.33811 2.01458 2.07625 2.07868 2.12825 2.23453 2.06227 1.98637 2.17939 2.13200 1.97180 1.94019 1.89576 1.94012 1.89981 1.88624 1.90102 -0.70875 1.42165 -2.77253 2.64298 0.49763 -1.55815 0.87538 -1.14403 3.01918 2.75466 -1.53070 0.63596 -2.96100 -0.84596 1.24901 -3.05428 1.14399 -0.99190 -3.01432 -0.93212 1.16860 0.20951 2.29171 -1.89075 0.06222 -3.08417 3.14040 -0.00599 3.07754 -0.07111 0.00928 -3.13938 -0.00826 3.14074 0.00422 -3.14140 3.12390 -0.01188 0.01763 -3.11918 3.13895 -0.00472 -0.01014 3.12685 3.13608 -0.00337 0.00322 -3.13623 0.07475 -3.06273 -3.10312 0.04259 -0.00075 3.13785 -3.10444 0.03415 -1.45177 0.63927 2.75961 2.72675 -1.46540 0.65493 0.54168 2.63272 -1.53014 2.99310 0.91269 -1.22674 -1.26664 2.93613 0.79671 0.93958 -1.14083 3.00293 -2.44544 1.75330 -0.29164 1.74988 -0.33456 -2.37950 -0.38480 -2.46925 1.76900 -2.17567 2.01925 -0.09073 -0.09245 -2.18072 1.99248 1.92694 -0.16132 -2.27131 0.98508 3.07858 -1.08770 3.01338 -1.17630 0.94061 -1.11635 0.97715 3.09406 0.00122 -3.13716 3.13794 -0.00045 -3.12823 0.01122 0.00919 -3.13454 2.08867 -0.00118 -2.09248 -1.05002 -3.13987 1.05201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000013 0.004610 0.000974 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.550962e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 21 24 25 25 25 13 16 14 33 15 34 17 36 18 37 24 16 19 20 20 21 19 23 22 23 22 38 39 23 24 40 14 17 26 15 27 16 28 29 18 30 31 32 21 35 22 25 41 42 43 1.5027 1.4659 1.47 0.9931 1.4426 1.0049 1.4684 0.9938 1.4778 0.9881 1.2618 1.471 1.3898 1.4069 1.3509 1.4093 1.3587 1.3548 1.3734 1.3769 1.368 1.0179 1.0175 1.4111 1.4042 1.0233 1.5398 1.5394 1.1022 1.56 1.0976 1.579 1.1058 1.109 1.5334 1.1104 1.1071 1.11 1.4151 1.0859 1.4304 1.5284 1.1057 1.099 1.1056 -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 = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 13 14 15 17 18 16 16 19 20 19 22 22 22 38 23 23 24 1 1 1 14 14 17 2 2 2 13 13 15 3 3 3 14 14 16 1 1 1 7 7 15 4 4 4 13 13 18 5 5 5 17 17 31 7 7 9 7 7 8 8 8 19 10 10 11 9 9 10 6 6 12 24 24 24 41 41 42 1 2 3 4 5 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 16 33 34 36 37 19 20 20 21 23 23 38 39 39 24 40 40 14 17 26 17 26 26 13 15 27 15 27 27 14 16 28 16 28 28 7 15 29 15 29 29 13 18 30 18 30 30 17 31 32 31 32 32 9 21 21 8 35 35 19 22 22 11 21 21 10 12 12 12 25 25 41 42 43 42 43 43 105.269 108.3934 110.243 106.1433 110.2717 121.189 132.2662 106.4168 104.2367 111.5038 118.3218 119.5497 119.5715 120.8769 128.4385 113.1732 118.3577 103.2587 111.2713 106.4724 113.479 112.1346 109.8507 110.8938 111.1558 105.9398 104.4361 112.8961 111.6468 111.2086 111.3062 111.8838 103.1994 108.4084 110.469 108.2059 107.6025 110.6179 113.4244 108.9668 108.026 104.6752 109.7354 109.7962 112.6971 110.6359 109.2078 104.1729 111.4683 110.7999 110.7315 109.9446 109.6211 126.3331 106.0551 127.6111 112.6788 121.6185 125.7013 110.6101 133.9624 115.4273 118.9604 119.1004 121.9391 128.0281 118.1573 113.814 124.8722 122.1579 112.9697 111.1582 108.6228 111.1597 108.8493 108.076 108.9242 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 16 16 16 13 13 13 33 33 33 34 34 34 36 36 36 37 37 37 19 19 19 20 20 20 16 16 20 20 16 16 19 19 21 21 20 20 23 23 19 19 23 23 22 22 38 38 39 39 24 24 40 40 23 23 40 40 1 1 1 17 17 17 26 26 26 1 1 1 14 14 14 26 26 26 2 2 2 13 13 13 27 27 27 3 3 3 14 14 14 28 28 28 4 4 4 13 13 13 30 30 30 7 7 9 9 8 8 19 19 6 6 6 12 12 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 24 24 24 24 24 13 13 13 16 16 16 14 14 14 15 15 15 17 17 17 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 21 21 19 19 23 23 22 22 23 23 22 22 22 22 23 23 23 23 24 24 24 24 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 25 25 25 25 25 14 17 26 7 15 29 13 15 27 14 16 28 13 18 30 17 31 32 1 15 29 1 15 29 9 21 9 21 8 35 8 35 7 35 19 22 7 21 10 12 11 21 9 12 10 21 10 21 9 10 9 10 6 25 6 25 2 15 27 2 15 27 2 15 27 4 18 30 4 18 30 4 18 30 3 16 28 3 16 28 3 16 28 1 7 29 1 7 29 1 7 29 5 31 32 5 31 32 5 31 32 8 22 8 22 10 11 10 11 41 42 43 41 42 -40.5696 81.5022 -158.8211 151.3832 28.4682 -89.3219 50.0875 -65.6252 172.916 157.7779 -87.7507 36.3852 -169.5084 -48.3296 71.7108 -175.1063 65.4455 -56.924 -172.707 -53.4036 66.9611 12.0075 131.3109 -108.3244 3.5576 -176.7309 179.9221 -0.3664 176.3333 -4.0732 0.5368 -179.8696 -0.4577 179.9685 0.2112 -180.0009 178.9733 -0.6767 0.9934 -178.7033 179.8263 -0.2769 -0.5624 179.1454 179.6974 -0.1964 0.1922 -179.7016 4.2625 -175.4764 -177.8069 2.4542 -0.0467 179.7894 -177.8847 1.9514 -83.204 36.6091 158.0896 156.2176 -83.9693 37.5112 31.0223 150.8354 -87.6841 171.492 52.2895 -70.2969 -72.5675 168.23 45.6437 53.8429 -65.3596 172.0541 -140.1106 100.4609 -16.7083 100.2526 -19.1759 -136.345 -22.0502 -141.4787 101.3521 -124.6285 115.7232 -5.173 -5.2674 -124.9158 114.1881 110.4392 -9.2092 -130.1054 56.4503 176.397 -62.3175 172.6683 -67.385 53.9005 -63.9479 55.9989 177.2844 0.1042 -179.7268 179.8108 -0.0202 -179.2576 0.6361 0.5227 -179.5837 119.6127 -0.1229 -119.9518 -60.2285 -179.9641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.1756999999998 AuxInfo=1/0/N:25,18,20,24,17,21,14,15,13,22,19,16,23,11,8,12,10,9,7,5,6,4,2,3,1/CRV:3.3,4.3,6.3,10.3,11.3,13.3,15.2,17.2,18.2,21.1/rA:43OOOOOO1NN2N2N2NNCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s2s13;s3s14;s1s7s15;s4s13;s5s17;s7s9;s7s8;s8s19;s10s11s21;s9s10s12;s6s12;s24;s13;s14;s15;s16;s17;s18;s18;s2;s3;s20;s4;s5;s11;s11;s12;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.277195 0.000000 3.399026 3.488667 0.000000 3.611607 3.777259 4.432192 0.000000 4.009346 6.034636 5.406702 2.971150 0.000000 6.048276 5.846544 3.256891 7.675361 8.446621 0.000000 2.329786 4.068310 3.493385 5.738617 6.056421 4.824912 0.000000 4.143439 5.704715 5.730216 7.695911 7.848826 6.348121 2.299070 0.000000 4.427394 5.039102 3.339276 7.172392 7.686105 2.711609 2.489642 3.646901 0.000000 6.409766 6.958548 5.796979 9.480967 9.905637 4.284336 4.121686 3.793656 2.472454 0.000000 6.967861 7.863132 7.414134 10.394027 10.648584 6.539998 4.714637 3.138064 4.245871 2.357924 0.000000 6.785526 6.876683 4.934744 9.204063 9.797896 2.324977 4.868303 5.536552 2.396916 2.353359 4.710123 0.000000 1.457993 2.448579 3.321305 2.339012 3.728167 6.353423 3.497798 5.378294 5.220644 7.361366 8.097444 7.442086 0.000000 2.421582 1.417725 2.405336 2.959867 4.870343 5.290022 3.551726 5.573593 4.584018 6.801431 7.867943 6.555561 1.545505 0.000000 2.433348 2.444050 1.416290 4.189652 5.397244 3.940223 2.520230 4.698318 3.079844 5.404055 6.683194 5.084522 2.461546 1.550312 0.000000 1.441097 3.417263 2.408753 4.420200 4.818502 4.667331 1.477923 3.737451 3.062390 5.218943 6.133257 5.388186 2.373046 2.471521 1.563377 0.000000 2.413119 3.696974 3.686279 1.435590 2.344942 6.909654 4.565578 6.550272 6.130892 8.415473 9.276116 8.270760 1.543727 2.563892 3.385826 3.224282 0.000000 2.829521 4.943146 4.924498 2.439261 1.441121 8.022620 5.052806 6.744698 6.941874 9.076934 9.661471 9.188584 2.548483 3.921536 4.561071 3.913277 1.537193 0.000000 3.667001 4.779702 3.782368 6.871080 7.257206 4.039191 1.396638 2.324790 1.372093 2.745557 3.715083 3.597639 4.695675 4.393641 3.071459 2.531835 5.746085 6.352206 0.000000 2.832799 4.776820 4.878881 6.405193 6.551458 6.153762 1.437666 1.336747 3.610379 4.551991 4.385555 5.846089 4.110496 4.493473 3.782479 2.646963 5.244485 5.416487 2.264938 0.000000 4.539087 5.716625 5.203487 7.963686 8.246230 5.186819 2.263076 1.406480 2.498725 2.424168 2.451726 4.155327 5.682295 5.538149 4.373214 3.691439 6.826042 7.251865 1.434840 2.193056 0.000000 5.910840 6.772697 6.066696 9.241922 9.563257 5.250753 3.594902 2.609086 2.878226 1.377711 1.368570 3.626419 6.993629 6.672344 5.405414 4.934695 8.129366 8.623122 2.435152 3.609089 1.430221 0.000000 5.739210 6.153744 4.560596 8.519118 9.028941 2.922629 3.635199 4.122845 1.368179 1.393378 3.625804 1.413829 6.553061 5.853146 4.378326 4.408339 7.497823 8.294096 2.283025 4.484128 2.743928 2.381363 0.000000 6.875142 6.715920 4.375739 8.787832 9.489683 1.206308 5.324524 6.468118 2.912127 3.721867 6.072552 1.432132 7.315281 6.283305 4.878449 5.460123 7.970291 9.020137 4.277221 6.520434 5.167127 4.900026 2.531701 0.000000 8.347447 8.017027 5.651839 10.057361 10.777765 2.401244 6.822949 7.868597 4.388120 4.755934 7.093226 2.434539 8.724174 7.622707 6.283184 6.935403 9.309333 10.395754 5.740408 7.996763 6.523889 6.059037 3.796609 1.502080 0.000000 2.046428 2.524908 4.340310 2.586546 4.178378 7.263902 4.033487 5.566773 5.957356 7.915561 8.404588 8.205565 1.110440 2.227028 3.323733 3.204028 2.212558 2.841101 5.277787 4.320798 6.070101 7.411397 7.237445 8.174756 9.596478 0.000000 3.331576 1.997729 2.468808 2.641162 4.870534 5.424778 4.540155 6.642365 5.255121 7.565025 8.819246 7.009252 2.239725 1.118142 2.234148 3.332526 2.652803 4.172265 5.281529 5.569321 6.513113 7.577695 6.496156 6.515125 7.738072 2.911296 0.000000 3.195439 2.483991 2.083605 5.110775 6.485662 3.582690 2.586543 4.444199 2.614017 4.723601 6.062782 4.446953 3.301383 2.213087 1.112901 2.254600 4.416623 5.577065 2.728196 3.785232 3.935692 4.801583 3.747947 4.363329 5.762756 3.955915 2.896764 0.000000 2.075582 4.358985 2.448575 4.659470 4.472384 4.598762 2.139295 4.275260 3.265768 5.463990 6.503386 5.443367 2.993698 3.207832 2.246305 1.118592 3.342200 3.860521 2.949029 3.264985 4.136725 5.287439 4.578413 5.416549 6.837777 3.943484 3.832097 3.043414 0.000000 2.797363 4.091772 3.066895 2.084732 2.435491 6.243690 4.586113 6.738462 5.780138 8.165142 9.255057 7.772642 2.221925 2.750711 3.193256 3.130428 1.116873 2.190252 5.606812 5.492424 6.817281 8.034211 7.133915 7.344245 8.619173 3.149381 2.636216 4.294270 2.949291 0.000000 2.393303 5.151228 4.938078 3.381189 2.098265 7.818522 4.408584 5.922470 6.446358 8.432722 8.864379 8.746825 2.716458 4.136684 4.466298 3.471035 2.198137 1.105556 5.727256 4.623477 6.507693 7.888658 7.758836 8.724031 10.138713 3.040590 4.618401 5.428026 3.357028 2.679599 0.000000 3.431164 5.194740 5.792290 2.571747 2.077252 8.933075 5.724011 7.226777 7.760747 9.821491 10.248007 10.052066 2.974263 4.411254 5.280688 4.698905 2.202019 1.104718 7.076461 5.900516 7.872909 9.277377 9.105163 9.925157 11.319009 2.849194 4.663754 6.222588 4.812659 3.093422 1.815933 0.000000 3.109040 0.982322 3.933823 4.368860 6.361128 6.052072 3.623743 4.963318 4.824210 6.516184 7.175946 6.754408 2.638141 2.001441 2.655756 3.305301 4.097291 5.139015 4.351548 4.107041 5.095671 6.177980 5.881314 6.800506 8.156187 2.517933 2.856499 2.505394 4.368687 4.583950 5.169704 5.342994 0.000000 4.093002 4.140868 1.009474 5.441598 6.280631 2.255933 3.609303 5.691434 2.737870 5.130341 6.960415 4.013454 4.219779 3.253633 1.989851 2.864892 4.662060 5.828714 3.514332 5.044125 4.934794 5.593286 3.811488 3.377249 4.653322 5.206666 3.369944 2.204973 2.822821 4.010129 5.736669 6.725826 4.485181 0.000000 2.585757 4.837554 5.324875 6.036294 6.064835 7.021442 2.198016 2.171811 4.592514 5.632170 5.309275 6.886395 3.836868 4.556544 4.177909 2.956330 4.908349 4.850223 3.289435 1.082820 3.252412 4.647802 5.543597 7.483816 8.974332 3.849313 5.633703 4.362067 3.566216 5.335931 4.025026 5.188965 4.158027 5.664212 0.000000 4.367752 4.729044 5.007131 0.986169 2.654175 8.235735 6.512723 8.502218 7.889972 10.246317 11.208352 9.873301 3.225561 3.849674 4.968851 5.142011 1.991595 2.610161 7.639657 7.196168 8.763313 10.039587 9.242642 9.379958 10.600943 3.503726 3.400646 5.941442 5.210013 2.359417 3.671890 2.716772 5.349063 6.004832 6.803764 0.000000 4.529774 6.852980 6.174670 3.887152 0.976320 9.103386 6.483690 8.104333 8.205592 10.324304 10.933562 10.338113 4.468574 5.707115 6.136367 5.368723 3.214494 2.000027 7.697375 6.838507 8.588928 9.911723 9.520812 10.100558 11.396222 4.840815 5.793215 7.211506 4.944760 3.321832 2.300607 2.438607 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5.703064 4.292585 3.617581 5.402901 4.553600 5.243456 3.824261 5.678390 0.000000 4.453574 5.069821 4.716910 0.993814 2.219449 7.455895 6.457825 8.599195 7.453782 9.877238 11.086813 9.228693 3.237538 3.954636 4.838655 5.013496 1.988839 2.506325 7.440514 7.313868 8.661710 9.844662 8.765202 8.660028 9.832150 3.434324 3.569483 5.854459 4.864255 2.423822 3.528040 2.861233 5.556811 5.674210 7.085773 0.000000 4.946224 6.987064 6.192837 3.620865 0.988121 8.670534 6.805402 8.596756 8.123570 10.324354 11.201766 10.038963 4.552653 5.825545 6.239567 5.609254 3.261353 2.042556 7.867385 7.355896 8.870139 10.098166 9.397646 9.713148 10.950551 4.760919 5.918233 7.318490 5.100536 3.563935 2.465554 2.406082 7.096889 6.977500 6.973941 3.062032 0.000000 7.000549 8.002407 7.716142 10.549975 10.788608 7.383756 4.791098 2.843895 4.838005 3.283657 1.017935 5.610474 8.311142 8.095862 6.964285 6.246851 9.272608 9.586562 4.036159 4.185224 2.647144 2.069062 4.426594 6.924973 8.015737 8.844024 9.042672 6.406660 6.609217 9.049535 8.798328 9.936544 7.315326 7.284223 4.969349 11.245346 11.229097 0.000000 7.945179 8.694988 7.894223 11.240733 11.555257 6.892788 5.588273 4.150313 4.797591 2.554807 1.017490 4.767513 9.134879 8.703260 7.399074 6.934243 9.999962 10.463945 4.474431 5.378115 3.362315 2.068920 3.923520 6.164909 6.996978 9.799937 9.527478 6.757933 7.183743 9.606294 9.702540 10.952548 8.158990 7.264247 6.317897 11.912501 12.066754 1.770466 0.000000 7.625472 7.847884 5.609003 9.711410 10.287622 3.250691 5.615060 6.003991 3.251880 2.391521 4.619000 1.023299 8.268693 7.424967 5.925709 6.194015 8.723069 9.579900 4.286153 6.457308 4.594855 3.763553 2.043199 2.093803 2.538119 9.222084 7.801426 5.397114 6.133276 7.953571 9.063996 10.379771 7.823312 4.645494 7.528111 10.250223 11.001015 5.603979 4.469737 0.000000 8.856885 8.446828 6.000411 10.084273 11.000834 3.169973 7.278042 8.147508 4.871578 4.821611 7.064978 2.745739 9.100184 7.994284 6.684284 7.448136 9.402028 10.496149 6.138858 8.355981 6.777462 6.153028 4.104120 2.186020 1.105716 10.066832 8.028951 6.185996 7.373167 8.544708 10.205684 11.352841 8.706763 5.039422 9.364168 10.567431 11.820216 8.035018 6.895706 2.572014 0.000000 8.538197 8.268567 5.319633 9.197702 10.004149 2.551136 7.323285 8.610929 5.030111 5.698517 8.053313 3.367663 8.592849 7.561506 6.331772 7.160930 8.620985 9.711762 6.387008 8.568833 7.308579 6.961844 4.657409 2.148635 1.098982 9.611159 7.424588 6.105891 6.903033 7.665588 9.507627 10.646909 8.662842 4.422380 9.497878 9.549985 10.827228 8.975935 8.038787 3.607668 1.793198 0.000000 8.839408 9.008545 6.040404 10.066830 10.544210 3.171659 7.258547 8.166500 4.841943 4.859162 7.121770 2.745534 9.183821 8.308520 6.891435 7.385737 9.263825 10.175039 6.128131 8.354049 6.795071 6.191207 4.105721 2.185923 1.105562 10.229230 8.382017 6.625611 7.056780 8.303691 9.779854 11.122501 9.225177 5.055910 9.359248 10.423378 11.281285 8.091122 6.966359 2.592975 1.789823 1.793910 0.000000 0.3131580 0.1335315 0.1071782 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= 271 272 272 272 272 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 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= 14515 LenP2D= 44968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.18D-03 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= 272 272 273 274 274 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1284.00707086819 -1283.92211728858 0.084953579603 -1284.36104407963 -0.438926791046 -1284.38725342361 -0.026209343980 -1284.45352273333 -0.066269309716 -1284.45711708800 -0.003594354673 -1284.45757003959 -0.000452951589 -1284.45765002698 -0.000079987392 -1284.45766504303 -0.000015016046 -1284.45751265453 0.000152388501 -1284.45751280596 -0.000000151433 -1284.45751325903 -0.000000453070 -1284.45751350760 -0.000000248571 -1284.45751356090 -0.000000053303 -1284.45751356356 -0.000000002658 -1284.45751356384 -0.000000000280 -1284.45751356380 0.000000000040 -1284.45751356 17 1.279371260612e+03 -7.633444520532e+03 2.756728246795e+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. -1.71271921e+00 -1.28728094e+00 7.80758863e-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 7 7 7 7 7 7 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 -0.006492888 -0.016421759 0.000373998 -0.000233771 0.000884154 -0.035361042 -0.021293928 0.028967593 0.012669595 0.015315610 0.013036523 -0.012714767 0.007840717 0.017382618 0.013954020 0.073724714 0.021396738 0.003038408 -0.009996329 -0.010206301 -0.000677975 -0.006642509 -0.009750580 -0.002401268 0.001250249 -0.005007044 0.000177523 0.005928069 0.006845636 0.001240221 0.005191682 0.000409283 0.000443443 0.005249968 0.001058338 0.000604128 0.009988926 0.007212693 0.008533608 0.006293303 0.002681890 0.006063014 0.002782584 -0.000924811 0.007434368 -0.006151314 -0.012310767 0.000892997 0.000150867 -0.013186812 -0.005532040 -0.010170311 -0.001277525 -0.000572156 -0.013806570 -0.003945761 -0.001328348 -0.002369198 0.022080465 0.004371448 0.011000762 0.009932099 0.002553041 -0.001944173 0.006351688 0.000529142 0.002022027 -0.013493454 -0.001391855 -0.065449787 -0.032323177 -0.004398910 -0.006825191 0.019833351 0.002326170 0.003224213 0.009215958 0.001169274 -0.005205277 -0.011621546 0.007031612 0.006220007 -0.005278253 0.001711882 -0.006103829 0.003690827 -0.008736096 -0.002961320 -0.009307976 0.000999763 -0.002573891 -0.001013980 -0.003697620 -0.002462431 -0.002385496 -0.008628417 -0.002519011 -0.006687008 -0.000201160 0.008591238 -0.000839909 0.000753904 0.001274490 -0.001482446 -0.000217027 0.001999459 0.001988537 0.001937073 0.005115155 -0.004406787 0.008532376 0.005879235 -0.005765114 -0.000314434 -0.008683579 0.004399494 -0.000056317 0.006092287 -0.000315568 0.000215489 -0.002421332 -0.002872462 -0.003742047 0.001629480 -0.002908629 -0.000384511 -0.002458402 -0.003634720 0.002799496 0.073724714 0.012338562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1284.48360752575 -1284.48361770366 -0.000010177905 -1284.48361735685 0.000000346813 -1284.48361786354 -0.000000506690 -1284.48361787240 -0.000000008868 -1284.48361788433 -0.000000011922 -1284.48361788446 -0.000000000136 -1284.48361788451 -0.000000000047 -1284.48361788453 -0.000000000022 -1284.48361788 9 1.278923725198e+03 -7.653906250067e+03 2.767054287922e+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 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 -18.791668 -18.774540 -18.757559 -18.756749 -18.750861 -18.735882 -14.075011 -14.056101 -14.036964 -14.012438 -14.012393 -14.011740 -10.027271 -10.021319 -10.011336 -10.001566 -9.983783 -9.976627 -9.958922 -9.952491 -9.951342 -9.950910 -9.948770 -9.944500 -9.915252 -0.983971 -0.971738 -0.959155 -0.943979 -0.929898 -0.923652 -0.915196 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0.240531 0.271580 0.240840 0.00000 -1.85951052e+00 -1.47524165e+00 1.21559866e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7264 -3.7497 3.0897 6.7783 -103.7551 -144.9947 -148.3093 -14.4939 15.1831 3.2151 28.5980 -12.6417 -15.9563 -14.4939 15.1831 3.2151 -119.1084 28.4748 57.5630 -100.1053 -37.7354 99.4384 6.0435 -5.2033 1.1652 -11.7249 -7019.6690 -3245.8835 -1023.9865 -364.2213 441.7642 -125.7410 -133.8645 82.4392 -149.7040 -1496.0362 -1430.6787 -738.5374 8.4898 -31.0052 -179.5135 0 -1284.4836179 3.812E-9 1.924E-5 21.2618774,-9.3987689,-11.8631085,-10.7758451,11.2882401,2.3903473 C01 [X(C13H18N6O6)] -1.8595105 -1.4752417 1.2155987 @ -0.000024857 -0.000000458 -0.000022122 0.000037405 0.000009351 0.000046807 -0.000004749 -0.000017329 -0.000033073 -0.000011396 -0.000055205 0.000012341 -0.000008114 0.000023362 -0.000001766 0.000014332 -0.000007591 0.000000030 0.000013556 -0.000008558 0.000009955 -0.000009726 0.000013277 -0.000038702 0.000003734 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-0.000022502 0.000021322 -0.000010946 0.000007998 -0.000011624 -0.000017965 -0.000002355 -0.000003207 -0.000005719 -0.000001103 -0.000005433 -0.000001524 -0.000002626 -0.000006824 0.000000051 -0.000007701 -0.000004016 0.000009856 -0.000000956 0.000002643 0.000004783 0.000002998 0.000000231 0.000011829 336.1756999999998 AuxInfo=1/0/N:25,18,20,24,17,21,14,15,13,22,19,16,23,11,8,12,10,9,7,5,6,4,2,3,1/CRV:3.3,4.3,6.3,10.3,11.3,13.3,15.2,17.2,18.2,21.1/rA:43OOOOOO1NN2N2N2NNCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s2s13;s3s14;s1s7s15;s4s13;s5s17;s7s9;s7s8;s8s19;s10s11s21;s9s10s12;s6s12;s24;s13;s14;s15;s16;s17;s18;s18;s2;s3;s20;s4;s5;s11;s11;s12;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000251508 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C13H18N6O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.1756999999998 0 1 AuxInfo=1/0/N:25,18,20,24,17,21,14,15,13,22,19,16,23,11,8,12,10,9,7,5,6,4,2,3,1/CRV:3.3,4.3,6.3,10.3,11.3,13.3,15.2,17.2,18.2,21.1/rA:43OOOOOO1NN2N2N2NNCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s2s13;s3s14;s1s7s15;s4s13;s5s17;s7s9;s7s8;s8s19;s10s11s21;s9s10s12;s6s12;s24;s13;s14;s15;s16;s17;s18;s18;s2;s3;s20;s4;s5;s11;s11;s12;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3288.inp" -scrdir="/scratch/" chk=000251508-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 000251508 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 14 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 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| 0.000294 0.000066 0.088013 0.023391 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.160021e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2323.4446475045 286 672 286 93 93 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 0 336.1756999999998 AuxInfo=1/0/N:25,18,20,24,17,21,14,15,13,22,19,16,23,11,8,12,10,9,7,5,6,4,2,3,1/CRV:3.3,4.3,6.3,10.3,11.3,13.3,15.2,17.2,18.2,21.1/rA:43OOOOOO1NN2N2N2NNCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s2s13;s3s14;s1s7s15;s4s13;s5s17;s7s9;s7s8;s8s19;s10s11s21;s9s10s12;s6s12;s24;s13;s14;s15;s16;s17;s18;s18;s2;s3;s20;s4;s5;s11;s11;s12;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.058025 0.000000 3.518212 3.652724 0.000000 3.734690 4.084249 4.152572 0.000000 4.337600 6.168068 5.290948 2.737127 0.000000 5.990259 5.959514 2.916733 7.001635 7.836956 0.000000 2.379057 3.992622 3.525365 5.765810 6.213934 4.864992 0.000000 4.233412 5.648987 5.724768 7.895658 8.154380 6.422607 2.295594 0.000000 4.379493 5.077939 3.131722 6.841877 7.417925 2.795526 2.452565 3.639732 0.000000 6.397235 7.010776 5.553435 9.245201 9.700983 4.342025 4.079840 3.790649 2.455522 0.000000 7.016948 7.890414 7.256996 10.405195 10.705067 6.607022 4.687897 3.135826 4.233866 2.361539 0.000000 6.699067 6.944660 4.587900 8.689538 9.304892 2.364378 4.807861 5.514539 2.372901 2.335802 4.696350 0.000000 1.502680 2.479149 3.290349 2.381450 3.781856 6.121766 3.605306 5.609943 5.140803 7.371478 8.249769 7.285062 0.000000 2.385433 1.469972 2.478551 3.030728 4.948930 5.171791 3.581323 5.646137 4.531151 6.772365 7.902095 6.446002 1.539777 0.000000 2.458088 2.499957 1.442628 4.070319 5.386168 3.834407 2.550266 4.730917 2.997990 5.320259 6.651190 4.938686 2.449961 1.560035 0.000000 1.465885 3.319039 2.495993 4.342762 4.918059 4.613181 1.470960 3.735752 2.961959 5.126222 6.081083 5.255464 2.359462 2.460097 1.579048 0.000000 2.511195 3.820514 3.421814 1.468434 2.375909 6.268648 4.492525 6.613127 5.719726 8.078883 9.147675 7.712903 1.539374 2.574742 3.207730 3.073558 0.000000 2.949728 5.028237 4.665435 2.455296 1.477770 7.353062 4.994846 6.866247 6.514866 8.739876 9.569515 8.600674 2.557887 3.929411 4.405418 3.762133 1.533442 0.000000 3.694895 4.789169 3.705730 6.773713 7.244019 4.112248 1.389770 2.322182 1.358705 2.707086 3.684430 3.554437 4.758982 4.413665 3.066314 2.492492 5.543053 6.152467 0.000000 2.907522 4.649823 4.900481 6.610549 6.898007 6.178869 1.406910 1.350853 3.562889 4.521706 4.382179 5.783719 4.319565 4.535711 3.800888 2.631904 5.331853 5.567264 2.239659 0.000000 4.584241 5.708667 5.112597 7.975561 8.333647 5.260427 2.240937 1.409264 2.489068 2.417245 2.446980 4.131553 5.816653 5.571714 4.362925 3.649113 6.711472 7.163823 1.415105 2.178802 0.000000 5.942654 6.803000 5.901636 9.174720 9.544827 5.318431 3.567756 2.613584 2.866603 1.373377 1.367963 3.605542 7.098138 6.689502 5.365206 4.874364 7.937727 8.452029 2.405583 3.598331 1.430412 0.000000 5.688960 6.210094 4.294533 8.165235 8.710364 3.003721 3.583243 4.103844 1.354755 1.376915 3.610255 1.411065 6.481022 5.792636 4.275415 4.297316 7.064819 7.843881 2.242969 4.429968 2.722554 2.361429 0.000000 6.809814 6.832178 4.053810 8.187202 8.920277 1.261847 5.306754 6.467355 2.926107 3.691142 6.047165 1.404224 7.125846 6.185654 4.764306 5.374185 7.371551 8.380982 4.273353 6.486210 5.160211 4.877744 2.535071 0.000000 8.308397 8.173444 5.360749 9.418186 10.154412 2.445690 6.830302 7.883379 4.425600 4.733491 7.067607 2.446028 8.543632 7.544851 6.194845 6.880981 8.702121 9.734759 5.756206 7.984878 6.531303 6.043190 3.820332 1.528426 0.000000 2.100534 2.583075 4.330072 2.564996 4.100778 7.150933 4.326967 6.083020 6.076075 8.198964 8.880614 8.255809 1.102225 2.205618 3.393091 3.278734 2.176442 2.851311 5.563476 4.774247 6.480553 7.811078 7.394825 8.139893 9.559640 0.000000 3.353896 2.061979 2.547628 2.696118 4.976554 5.211577 4.559702 6.680265 5.148289 7.452717 8.778066 6.810857 2.211501 1.097607 2.213986 3.356518 2.721770 4.227902 5.259259 5.599115 6.494229 7.522642 6.360534 6.330077 7.564654 2.766918 0.000000 3.136919 2.485434 2.119740 5.033876 6.476896 3.698878 2.576752 4.426389 2.672554 4.734728 6.055216 4.472631 3.293463 2.178571 1.105844 2.222063 4.258233 5.439222 2.765105 3.726242 3.935017 4.804990 3.781333 4.442312 5.861762 4.072518 2.813964 0.000000 2.126843 4.257561 2.465808 4.383211 4.444564 4.422257 2.110420 4.251418 3.055239 5.269089 6.379662 5.187515 2.866210 3.150012 2.192470 1.108956 3.015043 3.509124 2.836469 3.253579 4.035476 5.147149 4.354465 5.210755 6.668858 3.872554 3.833307 2.987322 0.000000 2.861738 4.168912 2.673976 2.119882 2.634979 5.380231 4.325202 6.553634 5.117868 7.529754 8.816665 6.940760 2.192636 2.737756 2.884435 2.871499 1.110449 2.169095 5.162607 5.372178 6.435799 7.546698 6.423370 6.503628 7.782549 3.098691 2.777213 3.988005 2.521032 0.000000 2.688370 5.310953 4.653148 3.420717 2.146393 7.120831 4.407422 6.133897 6.000876 8.090837 8.806619 8.123964 2.881847 4.220339 4.348229 3.357860 2.186098 1.107098 5.543277 4.891862 6.460648 7.739106 7.286830 8.041702 9.428125 3.329633 4.712990 5.337587 2.958948 2.490895 0.000000 3.194060 5.100328 5.464460 2.730814 2.140316 8.237514 5.443604 7.134847 7.224418 9.378689 10.015919 9.406867 2.764021 4.257738 4.983494 4.325483 2.178268 1.110024 6.714205 5.801781 7.612942 8.968120 8.562792 9.253433 10.643846 2.610707 4.607805 5.934260 4.292097 3.092082 1.811946 0.000000 2.697367 0.993065 4.072340 4.582970 6.359012 6.278013 3.493656 4.895900 4.939509 6.695635 7.304745 6.958837 2.580355 2.016986 2.716325 3.100150 4.085260 5.072896 4.397943 3.901710 5.137711 6.307296 6.053716 7.041502 8.449864 2.584381 2.884784 2.603857 4.150951 4.498717 5.200158 5.060244 0.000000 4.179025 4.321332 1.004864 5.147572 6.111262 1.943830 3.597615 5.610312 2.497870 4.819467 6.718677 3.627988 4.188380 3.329751 2.023385 2.921128 4.363708 5.509822 3.390578 4.999346 4.775382 5.352330 3.493629 3.052125 4.385914 5.230132 3.450530 2.288039 2.813677 3.554111 5.364499 6.344421 4.661882 0.000000 2.683839 4.656494 5.409223 6.390868 6.599437 7.044963 2.181858 2.171649 4.549558 5.604791 5.305595 6.826870 4.106791 4.615382 4.221335 2.970920 5.153379 5.197683 3.272597 1.085910 3.238337 4.638198 5.493273 7.454979 8.969324 4.344843 5.703064 4.292585 3.617581 5.402901 4.553600 5.243456 3.824261 5.678390 0.000000 4.453574 5.069821 4.716910 0.993814 2.219450 7.455895 6.457825 8.599195 7.453781 9.877239 11.086813 9.228693 3.237538 3.954635 4.838654 5.013496 1.988839 2.506326 7.440514 7.313868 8.661710 9.844662 8.765201 8.660028 9.832151 3.434324 3.569483 5.854459 4.864255 2.423822 3.528039 2.861233 5.556811 5.674209 7.085773 0.000000 4.946225 6.987064 6.192837 3.620865 0.988121 8.670534 6.805402 8.596756 8.123570 10.324354 11.201766 10.038963 4.552653 5.825545 6.239567 5.609255 3.261354 2.042557 7.867386 7.355896 8.870139 10.098167 9.397646 9.713148 10.950552 4.760919 5.918233 7.318490 5.100536 3.563935 2.465554 2.406082 7.096889 6.977500 6.973941 3.062033 0.000000 7.000549 8.002407 7.716142 10.549975 10.788608 7.383756 4.791098 2.843895 4.838006 3.283657 1.017936 5.610474 8.311142 8.095862 6.964285 6.246850 9.272607 9.586562 4.036159 4.185224 2.647144 2.069062 4.426594 6.924974 8.015737 8.844024 9.042672 6.406659 6.609217 9.049535 8.798328 9.936543 7.315326 7.284223 4.969348 11.245346 11.229097 0.000000 7.945179 8.694988 7.894224 11.240733 11.555256 6.892788 5.588272 4.150313 4.797591 2.554806 1.017490 4.767513 9.134878 8.703261 7.399074 6.934242 9.999961 10.463944 4.474430 5.378115 3.362315 2.068920 3.923520 6.164908 6.996978 9.799937 9.527478 6.757933 7.183743 9.606294 9.702540 10.952547 8.158990 7.264247 6.317896 11.912500 12.066754 1.770466 0.000000 7.625472 7.847884 5.609004 9.711410 10.287622 3.250692 5.615060 6.003991 3.251881 2.391522 4.619001 1.023299 8.268693 7.424967 5.925710 6.194015 8.723068 9.579900 4.286153 6.457308 4.594856 3.763553 2.043200 2.093803 2.538119 9.222084 7.801426 5.397114 6.133276 7.953571 9.063997 10.379770 7.823312 4.645494 7.528111 10.250223 11.001016 5.603980 4.469737 0.000000 8.856885 8.446828 6.000411 10.084273 11.000834 3.169974 7.278041 8.147508 4.871578 4.821610 7.064978 2.745739 9.100184 7.994284 6.684285 7.448135 9.402027 10.496149 6.138858 8.355981 6.777462 6.153027 4.104120 2.186021 1.105715 10.066832 8.028951 6.185996 7.373167 8.544708 10.205684 11.352841 8.706763 5.039422 9.364168 10.567431 11.820216 8.035019 6.895705 2.572014 0.000000 8.538197 8.268567 5.319633 9.197702 10.004150 2.551136 7.323284 8.610929 5.030112 5.698517 8.053313 3.367663 8.592849 7.561506 6.331772 7.160930 8.620985 9.711762 6.387008 8.568834 7.308579 6.961844 4.657409 2.148635 1.098982 9.611159 7.424588 6.105891 6.903033 7.665588 9.507627 10.646909 8.662842 4.422380 9.497878 9.549984 10.827229 8.975936 8.038787 3.607668 1.793198 0.000000 8.839408 9.008545 6.040405 10.066831 10.544210 3.171659 7.258547 8.166500 4.841943 4.859163 7.121771 2.745535 9.183822 8.308521 6.891436 7.385736 9.263825 10.175039 6.128131 8.354049 6.795071 6.191207 4.105722 2.185923 1.105562 10.229230 8.382018 6.625611 7.056780 8.303691 9.779854 11.122501 9.225177 5.055911 9.359248 10.423378 11.281286 8.091123 6.966359 2.592975 1.789824 1.793911 0.000000 C13H18N6O6 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 0 336.1756999999998 AuxInfo=1/0/N:25,18,20,24,17,21,14,15,13,22,19,16,23,11,8,12,10,9,7,5,6,4,2,3,1/CRV:3.3,4.3,6.3,10.3,11.3,13.3,15.2,17.2,18.2,21.1/rA:43OOOOOO1NN2N2N2NNCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s2s13;s3s14;s1s7s15;s4s13;s5s17;s7s9;s7s8;s8s19;s10s11s21;s9s10s12;s6s12;s24;s13;s14;s15;s16;s17;s18;s18;s2;s3;s20;s4;s5;s11;s11;s12;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3131580 0.1335315 0.1071782 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= 14515 LenP2D= 44968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.18D-03 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= 270 271 271 271 272 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1284.04824670427 -1283.89731775519 0.150928949083 -1284.36950832122 -0.472190566029 -1284.37854886217 -0.009040540949 -1284.47512004380 -0.096571181638 -1284.48210751559 -0.006987471786 -1284.48331555855 -0.001208042956 -1284.48350197838 -0.000186419831 -1284.48353444272 -0.000032464343 -1284.48360650108 -0.000072058357 -1284.48360605752 0.000000443561 -1284.48360712012 -0.000001062601 -1284.48360723335 -0.000000113230 -1284.48360730413 -0.000000070785 -1284.48360730776 -0.000000003624 -1284.48360730812 -0.000000000365 -1284.48360730813 -0.000000000008 -1284.48360730811 0.000000000020 -1284.48360731 18 1.278923743161e+03 -7.653906187386e+03 2.767054189412e+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=854034990. 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= 1.79D-14 1.00D-09 XBig12= 4.47D+02 1.12D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 2.14D+02 2.25D+00. 129 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 8.22D-01 5.75D-02. 129 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 8.51D-04 1.99D-03. 104 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 1.19D-07 2.89D-05. 17 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 1.41D-11 3.76D-07. 2 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 2.89D-15 4.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 639 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.314 -0.844 238.410 -2.096 -0.074 126.736 457.355 -20.672 446.862 -10.431 -2.413 202.690 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5028.900S Fri Feb 9 06:04:58 2018 -18.79171 -18.77454 -18.75756 -18.75675 -18.75086 -18.73588 -14.07500 -14.05610 -14.03696 -14.01244 -14.01240 -14.01172 -10.02728 -10.02132 -10.01134 -10.00157 -9.98377 -9.97663 -9.95893 -9.95248 -9.95134 -9.95091 -9.94877 -9.94450 -9.91525 -0.98398 -0.97174 -0.95916 -0.94398 -0.92989 -0.92365 -0.91520 -0.90859 -0.88507 -0.85786 -0.83150 -0.80900 -0.72105 -0.71206 -0.69144 -0.68564 -0.66226 -0.62859 -0.61166 -0.59841 -0.56238 -0.55999 -0.55117 -0.53719 -0.51734 -0.50426 -0.49270 -0.48102 -0.46909 -0.46811 -0.45844 -0.45471 -0.44557 -0.43562 -0.43104 -0.42291 -0.41867 -0.41150 -0.40724 -0.40362 -0.39287 -0.38431 -0.37357 -0.36907 -0.36901 -0.36449 -0.35776 -0.34947 -0.33495 -0.32548 -0.31333 -0.30042 -0.28945 -0.28481 -0.28140 -0.27413 -0.26352 -0.25276 -0.24881 -0.24230 -0.23672 -0.23409 -0.22810 -0.22471 -0.21368 -0.20783 -0.20447 -0.19539 -0.07616 -0.05611 -0.02774 -0.00516 0.00871 0.03134 0.04501 0.05001 0.05326 0.06591 0.07297 0.08850 0.09046 0.09448 0.09932 0.10250 0.10867 0.11522 0.11948 0.12138 0.12797 0.13159 0.13348 0.13982 0.14582 0.15426 0.15638 0.16175 0.16677 0.16846 0.17627 0.18431 0.18909 0.19130 0.19687 0.20152 0.20722 0.22123 0.22834 0.23102 0.23619 0.23984 0.24630 0.24711 0.25084 0.25474 0.26890 0.27288 0.27683 0.29042 0.29253 0.29576 0.30476 0.30964 0.31032 0.31750 0.32516 0.33531 0.34266 0.35056 0.35585 0.35687 0.36818 0.37075 0.37953 0.38423 0.38538 0.39449 0.39940 0.40638 0.40844 0.42148 0.42450 0.42862 0.43748 0.44557 0.45357 0.45918 0.46891 0.48345 0.48918 0.49582 0.49988 0.50232 0.52585 0.53307 0.54351 0.54717 0.55309 0.57242 0.57465 0.60075 0.61232 0.61516 0.62780 0.63337 0.64391 0.64949 0.65268 0.66374 0.67252 0.69580 0.71298 0.72207 0.73622 0.75525 0.76205 0.76990 0.77405 0.77605 0.78676 0.80325 0.81816 0.82566 0.83075 0.84184 0.84855 0.85114 0.85985 0.86829 0.88305 0.89437 0.90681 0.91699 0.91941 0.94574 0.95167 0.95570 0.97898 0.99756 1.00083 1.00937 1.01561 1.03586 1.04045 1.04887 1.05433 1.06476 1.08255 1.09017 1.11395 1.11604 1.12539 1.13974 1.18055 1.19589 1.20519 1.20958 1.22496 1.23081 1.24205 1.26999 1.28489 1.31703 1.35477 1.40208 1.41663 1.43688 1.45674 1.47118 1.49015 1.55765 1.62976 1.66613 1.72316 1.75249 1.82161 1.82745 22.34420 22.39930 22.42724 22.43615 22.48733 22.50273 22.56245 22.57931 22.58874 22.59932 22.63639 22.66498 22.71182 31.44186 31.45991 31.49152 31.52973 31.54341 31.57234 41.46165 41.51806 41.52765 41.53293 41.56026 41.58904 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 N N N N N N 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 -0.299996 -0.432299 -0.480965 -0.461333 -0.477073 -0.236544 -0.209568 -0.084652 -0.033733 -0.126602 -0.619982 -0.366668 -0.175111 -0.152569 -0.143608 -0.082542 -0.079571 -0.365035 0.177885 -0.224858 -0.140047 0.177812 0.027216 0.241199 -0.795569 0.281778 0.308720 0.263429 0.264094 0.271710 0.219325 0.207877 0.340890 0.416793 0.290236 0.367067 0.358673 0.349656 0.330848 0.340173 0.240532 0.271577 0.240835 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 N N N N N N C C C C C C C C C C C C C -0.299996 -0.091409 -0.064172 -0.094267 -0.118400 -0.236544 -0.209568 -0.084652 -0.033733 -0.126602 0.060522 -0.026495 0.106667 0.156151 0.119822 0.181552 0.192139 0.062166 0.177885 0.065378 -0.140047 0.177812 0.027216 0.241199 -0.042625 0.00000 1.93536593e+00 -1.11418886e+00 -1.45737466e+00 2.63313515e+02 -8.44263585e-01 2.38410403e+02 -2.09649002e+00 -7.44505960e-02 1.26735816e+02 -60.2993 -6.4917 -4.9281 -0.0002 -0.0001 0.0006 7.2637 24.3023 29.5804 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 -60.2987 24.2050 29.5297 53.7692 55.0982 62.2978 77.5089 86.0931 92.7607 100.9991 120.8444 151.8100 158.7165 189.5330 200.0926 223.4457 233.7330 245.4057 248.7700 262.0857 283.4178 294.8427 313.3335 335.4145 340.4117 351.2367 363.8548 407.5080 434.6956 447.0543 469.2767 482.2557 499.1006 517.0166 541.7068 547.4264 579.4949 591.9864 599.9651 616.0187 630.8563 640.2572 661.7214 681.7925 687.2762 704.2873 729.6674 750.2754 789.2790 802.8846 832.8851 838.0510 865.6992 887.6171 910.3923 919.4120 941.2070 944.4652 963.9500 971.1266 998.2368 1002.6889 1028.8304 1034.1951 1036.0228 1043.2734 1055.0453 1067.3656 1085.4611 1087.7941 1156.7879 1177.7783 1183.9057 1185.0824 1192.3203 1217.6817 1223.3322 1241.4051 1244.2458 1254.4293 1263.2399 1276.0805 1283.1520 1304.5812 1307.4180 1323.1305 1338.0619 1348.8094 1371.7921 1376.4190 1379.9108 1387.0819 1393.2129 1404.9787 1418.2540 1431.5991 1451.0073 1460.6893 1467.8172 1477.0157 1506.8912 1569.5697 1579.1649 1630.2242 1636.5521 2963.3223 2977.8513 2988.7855 2990.6781 3022.2142 3038.2457 3076.2217 3081.9558 3132.6352 3140.0165 3261.3862 3320.4294 3525.7215 3528.6835 3536.9821 3542.0366 3598.4578 3695.6270 1.0380 5.6517 6.2222 4.6265 5.9215 6.9965 5.3342 5.0195 5.4938 4.8821 5.3765 5.9895 5.6755 5.8168 5.0945 5.0066 4.8601 2.1184 1.7748 4.6031 5.1646 5.0089 4.3930 3.1963 5.4447 1.7885 3.9869 3.9105 2.7782 3.1431 1.8893 2.7331 5.7588 1.2348 1.0716 5.1978 3.0549 3.8464 4.9571 5.5459 4.7708 7.1602 8.0005 1.4048 1.2142 5.6842 3.1504 5.1013 6.8624 6.0598 1.6953 4.6805 2.5609 4.3043 3.2507 4.5822 2.8230 4.5910 4.7936 5.6258 3.1391 2.4829 3.2642 3.3323 1.6687 4.2952 3.1727 2.0312 2.6766 2.5467 1.3085 1.6884 1.3791 1.1448 2.5762 2.4390 1.3919 1.3029 2.8381 1.2545 1.2862 1.5074 1.4434 3.3024 1.2833 6.4774 1.2364 1.3502 1.2898 4.4976 1.2388 1.4528 1.6390 3.0741 1.6982 3.3022 1.3058 1.0846 1.0465 4.3466 2.3830 4.8901 2.6562 3.0654 3.8492 1.0599 1.0822 1.0851 1.0383 1.0858 1.1056 1.0983 1.0879 1.0884 1.0983 1.0987 1.0692 1.0651 1.0659 1.0766 1.0447 1.0669 1.1056 0.0022 0.0020 0.0032 0.0079 0.0106 0.0160 0.0189 0.0219 0.0279 0.0293 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45.9592 32.0431 93.3542 28.5666 13.5771 240.3461 14.2399 8.5473 1.9572 55.9713 3.0703 5.0140 44.0222 13.1314 11.4273 119.0950 42.3639 8.3615 59.0246 11.7930 29.4576 5.7758 12.7780 5.5820 4.3817 58.7184 63.1558 7.3741 19.3976 31.4691 119.9517 46.6757 73.2673 78.3800 18.1100 50.4839 10.4918 8.3625 32.6941 24.0866 1.4503 9.0726 14.7788 14.0305 13.7818 29.6834 2.1339 145.7144 31.4498 21.1729 75.2664 7.1905 36.4482 19.6021 6.6795 18.7643 16.3182 0.4007 12.3466 74.2525 12.3317 51.0644 67.7955 12.5515 24.8151 79.7099 8.7692 754.6054 52.1915 7.8220 20.1146 57.4393 282.7274 62.9443 94.4960 122.7934 644.5827 37.3404 9.2644 19.3855 7.5842 22.3459 52.0026 12.4232 23.1929 0.9567 6.1364 2.9126 483.8032 30.2516 4.1660 32.1072 146.4300 7.9587 49.4342 8 8 8 8 8 8 7 7 7 7 7 7 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 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