Gaussian 09 GINC-KIMIK2022 CBGUSER 000214545 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 318.2182999999998 0 1 AuxInfo=1/0/N:12,20,18,19,9,15,16,21,22,23,24,7,10,8,13,17,25,11,14,6,5,4,2,3,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:46OO1O1ONCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s5s6;s7;s5s9;s2s6;s5;s11;s1s3;s13;s13;s14;s15;s16;s18s19;s17;s17;s21;s22;s4s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s15;s16;s18;s19;s20;s21;s22;s23;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9476.inp" -scrdir="/scratch/" chk=000214545.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 000214545 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R46 R47 R48 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 6 14 11 14 25 46 8 10 12 7 8 11 9 26 27 28 29 10 30 31 32 33 13 34 35 36 15 16 17 18 37 19 38 21 22 20 39 20 40 41 23 42 24 43 25 44 25 45 1.4616 1.3746 1.206 1.2151 1.3679 0.991 1.4973 1.4991 1.4942 1.5274 1.5468 1.5641 1.53 1.1117 1.1088 1.1193 1.1118 1.5359 1.1048 1.1109 1.1103 1.1121 1.496 1.1025 1.1024 1.0995 1.4008 1.4001 1.4733 1.3975 1.0887 1.3979 1.097 1.4059 1.4104 1.3994 1.0886 1.3986 1.0892 1.0891 1.393 1.0949 1.3887 1.098 1.4055 1.0849 1.4078 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 A81 A82 A83 6 25 8 8 10 1 1 1 7 7 8 6 6 6 9 9 26 5 5 5 6 6 28 7 7 7 10 10 30 5 5 5 9 9 32 2 2 6 5 5 5 34 34 35 11 11 15 1 1 3 13 13 18 13 13 19 14 14 21 15 15 20 16 16 20 18 18 19 17 17 23 17 17 24 21 21 25 22 22 25 4 4 23 1 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 14 46 10 12 12 7 8 11 8 11 11 9 26 27 26 27 27 6 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 6 13 13 34 35 36 35 36 36 15 16 16 3 17 17 18 37 37 19 38 38 21 22 22 20 39 39 20 40 40 19 41 41 23 42 42 24 43 43 25 44 44 25 45 45 23 24 24 121.528 112.5415 111.8052 109.5404 110.4438 110.9917 102.406 107.0259 113.7074 114.2503 107.6014 110.5234 110.1328 109.907 110.3648 110.2301 105.5729 112.4932 106.8761 113.331 107.7008 108.6746 107.4866 110.7398 110.4022 109.4939 110.1582 109.327 106.6252 108.8579 113.3773 107.519 110.4091 109.6225 106.9585 120.2684 122.5493 117.1424 109.1004 108.6882 115.2359 106.7005 108.394 108.3915 119.6366 119.7532 120.589 122.0991 109.8041 128.0962 119.5489 120.3342 120.114 119.5239 119.9135 120.5626 118.4346 121.0594 120.5059 120.082 119.9074 120.0094 120.1283 119.7554 120.1162 120.1252 119.9073 119.967 120.2451 119.3974 120.3575 120.158 119.1947 120.6473 118.1958 120.6061 121.198 118.3253 121.9206 119.7539 122.2971 115.1331 122.5697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 14 14 14 6 6 46 46 10 10 10 12 12 12 8 8 8 12 12 12 8 8 8 10 10 10 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 11 1 1 7 7 8 8 6 6 6 26 26 26 27 27 27 7 7 7 30 30 30 31 31 31 2 2 6 6 11 11 16 16 11 11 15 15 1 1 3 3 13 13 37 37 13 13 38 38 14 14 22 22 14 14 21 21 15 15 39 39 16 16 40 40 17 17 42 42 17 17 43 43 21 21 44 44 22 22 45 45 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 6 6 6 14 14 25 25 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 7 8 11 3 17 23 24 6 28 29 6 28 29 9 32 33 9 32 33 34 35 36 34 35 36 9 26 27 9 26 27 9 26 27 5 28 29 5 28 29 5 28 29 2 13 2 13 2 13 10 30 31 10 30 31 10 30 31 5 32 33 5 32 33 5 32 33 15 16 15 16 18 37 18 37 19 38 19 38 21 22 21 22 20 39 20 39 20 40 20 40 23 42 23 42 24 43 24 43 19 41 19 41 18 41 18 41 25 44 25 44 25 45 25 45 4 24 4 24 4 23 4 23 60.051 -178.2574 -65.2297 4.3441 -175.9192 0.45 -179.6698 -53.3839 -171.3863 70.3967 -176.1486 65.8491 -52.368 60.5672 -62.738 179.2491 -177.1839 59.5108 -58.5021 -59.1551 -175.1423 63.0116 177.2755 61.2882 -60.5578 66.5547 -55.6536 -171.5576 -48.2679 -170.4762 73.6199 -172.3264 65.4653 -50.4387 -72.524 44.9907 161.1465 47.291 164.8056 -79.0385 174.8748 -67.6106 48.5453 -49.4691 132.7703 -172.7578 9.4815 59.9739 -117.7867 55.7804 178.0563 -64.8473 177.8525 -59.8716 57.2248 -65.9169 56.359 173.4553 -61.9875 63.0743 -179.3411 175.5943 -59.344 58.2407 58.7394 -176.1989 -58.6142 -79.1467 99.1912 98.5588 -83.1032 178.9521 -0.4307 0.6283 -178.7545 -178.7517 1.2507 -0.4299 179.5725 -171.0142 9.0495 8.7024 -171.234 -0.3951 -179.995 178.9892 -0.6108 -0.002 179.839 179.9956 -0.1634 -179.9128 0.0645 0.0239 -179.9988 179.832 -0.0621 -0.1031 -179.9972 -0.0314 -179.7909 179.5681 -0.1914 0.2316 179.991 -179.6088 0.1505 -0.0162 -179.8966 -179.9933 0.1263 0.1696 -179.9743 -179.9379 -0.0818 179.9604 0.0892 -0.1599 179.9688 179.9538 -0.1664 0.0945 179.9743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 276 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 46 46 46 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= 18528 NPrTT= 94983 LenC2= 15800 LenP2D= 49181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.37D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00362 0.00446 0.00502 0.00573 0.00755 0.00871 0.00960 0.01305 0.01472 0.01719 0.01726 0.01981 0.02015 0.02058 0.02066 0.02078 0.02095 0.02098 0.02103 0.02105 0.02106 0.02109 0.02111 0.02113 0.02117 0.02122 0.02140 0.02156 0.02257 0.02756 0.02928 0.04073 0.04243 0.04548 0.04678 0.04981 0.05348 0.05650 0.05944 0.06278 0.06831 0.06978 0.07256 0.07539 0.08012 0.08158 0.08699 0.09029 0.09174 0.09242 0.09713 0.12186 0.13797 0.15321 0.15831 0.15912 0.15963 0.15989 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16056 0.16137 0.16666 0.18477 0.20280 0.21947 0.22005 0.22025 0.22895 0.23557 0.24033 0.24311 0.24569 0.24861 0.25008 0.25137 0.26135 0.26517 0.27218 0.28173 0.28255 0.28691 0.29981 0.30843 0.31596 0.31801 0.32063 0.32373 0.32424 0.32497 0.32512 0.32651 0.32768 0.32928 0.33163 0.33402 0.33417 0.33643 0.33893 0.33929 0.34260 0.34907 0.34926 0.34965 0.34983 0.34996 0.35372 0.36301 0.39349 0.40868 0.41650 0.41661 0.41752 0.44397 0.44506 0.44767 0.45561 0.45749 0.45825 0.46324 0.48163 0.48762 0.49381 0.50231 0.53711 0.79229 0.97401 RFO step: Lambda=-3.99172498D-07. 1 2 0.00155830 0.00000085 0.00000043 0.00000021 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 R46 R47 R48 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 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.84184 2.63008 2.38764 2.38747 2.64603 1.87029 2.78318 2.79461 2.78564 2.91630 2.93074 2.97400 2.92008 2.08218 2.09269 2.08530 2.12710 2.90904 2.09073 2.08861 2.12533 2.08946 2.84111 2.08730 2.08758 2.11730 2.68749 2.68276 2.80039 2.66442 2.07015 2.66677 2.06363 2.68125 2.68826 2.67378 2.07034 2.67330 2.07055 2.07093 2.65663 2.06874 2.65392 2.06636 2.68142 2.07411 2.67691 2.06654 2.03325 1.94076 1.95910 1.94878 1.97639 1.90780 1.82255 1.89595 1.93505 2.05726 1.82993 1.94321 1.92352 1.88533 1.92663 1.91155 1.87171 1.97472 1.91519 1.94846 1.87778 1.86616 1.87748 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0.00049 0.00029 0.00008 0.00010 0.00007 0.00008 0.00003 0.00003 0.00012 0.00012 -0.00012 -0.00004 -0.00013 -0.00005 0.00006 -0.00002 0.00005 -0.00002 2.84192 2.62996 2.38766 2.38744 2.64604 1.87031 2.78332 2.79465 2.78576 2.91639 2.93082 2.97398 2.92002 2.08211 2.09269 2.08533 2.12705 2.90901 2.09074 2.08860 2.12529 2.08947 2.84103 2.08729 2.08756 2.11725 2.68748 2.68275 2.80044 2.66434 2.07011 2.66674 2.06359 2.68122 2.68826 2.67376 2.07034 2.67323 2.07053 2.07091 2.65663 2.06872 2.65393 2.06635 2.68137 2.07408 2.67686 2.06653 2.03293 1.94084 1.95895 1.94882 1.97625 1.90770 1.82258 1.89572 1.93508 2.05757 1.82985 1.94335 1.92365 1.88524 1.92642 1.91150 1.87179 1.97488 1.91487 1.94838 1.87801 1.86625 1.87741 1.93806 1.91078 1.91714 1.91677 1.89530 1.88497 1.91724 1.94615 1.89241 1.91021 1.92429 1.87310 2.04327 2.09115 2.13591 1.91561 1.91201 1.97917 1.88639 1.88413 1.88406 2.03927 2.16133 2.08079 2.13811 1.95885 2.18623 2.10387 2.07339 2.10591 2.09510 2.08577 2.10019 2.06735 2.12934 2.08649 2.09364 2.09301 2.09649 2.10264 2.08692 2.09353 2.08973 2.09645 2.09690 2.10278 2.07089 2.10950 2.10075 2.07788 2.10456 2.08319 2.09824 2.10175 2.08581 2.12266 2.07471 2.14044 2.03540 2.10735 1.33987 -2.87198 -0.92672 0.00853 -3.13170 0.00921 -3.13187 -0.99266 -3.09005 1.11364 3.04986 0.95247 -1.12703 1.04120 -1.07961 -3.13808 -3.01583 1.14654 -0.91193 -0.99897 -3.06758 1.10965 3.05279 0.98418 -1.12177 1.14219 -1.00176 -3.04155 -0.85772 -3.00167 1.24172 -2.96602 1.17321 -0.86658 -1.16429 0.95401 2.96660 0.88832 3.00662 -1.26398 3.12654 -1.03835 0.97424 -0.92499 2.38876 -3.10588 0.20787 1.01540 -1.95403 0.93630 3.05568 -1.16044 3.07866 -1.08514 0.98192 -1.14759 0.97180 3.03886 -1.01285 1.12933 -3.09736 -3.12873 -0.98654 1.06995 1.09682 -3.04419 -0.98769 -0.72205 2.35449 2.24281 -0.96383 3.11618 -0.01852 0.03649 -3.09821 -3.09522 -0.02344 -0.02014 3.05165 -3.11431 0.02563 0.02870 -3.11456 -0.02376 3.12773 3.11082 -0.02088 -0.00881 3.11818 -3.08001 0.04699 3.13994 0.00309 -0.00004 -3.13689 -3.14117 -0.00203 -0.00126 3.13788 -0.00549 -3.13207 3.12618 -0.00040 0.02179 -3.13482 -3.10515 0.02143 0.00085 -3.13802 3.13760 -0.00128 0.00170 3.14040 -3.13740 0.00130 -3.14146 -0.00040 -0.00258 3.13847 3.14021 -0.00087 0.00143 -3.13965 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000249 0.000029 0.005445 0.001558 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.467755e-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 R46 R47 R48 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 6 14 11 14 25 46 8 10 12 7 8 11 9 26 27 28 29 10 30 31 32 33 13 34 35 36 15 16 17 18 37 19 38 21 22 20 39 20 40 41 23 42 24 43 25 44 25 45 1.5038 1.3918 1.2635 1.2634 1.4002 0.9897 1.4728 1.4788 1.4741 1.5432 1.5509 1.5738 1.5452 1.1018 1.1074 1.1035 1.1256 1.5394 1.1064 1.1052 1.1247 1.1057 1.5035 1.1046 1.1047 1.1204 1.4222 1.4197 1.4819 1.41 1.0955 1.4112 1.092 1.4189 1.4226 1.4149 1.0956 1.4147 1.0957 1.0959 1.4058 1.0947 1.4044 1.0935 1.4189 1.0976 1.4166 1.0936 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 A79 A80 A81 A82 A83 6 25 8 8 10 1 1 1 7 7 8 6 6 6 9 9 26 5 5 5 6 6 28 7 7 7 10 10 30 5 5 5 9 9 32 2 2 6 5 5 5 34 34 35 11 11 15 1 1 3 13 13 18 13 13 19 14 14 21 15 15 20 16 16 20 18 18 19 17 17 23 17 17 24 21 21 25 22 22 25 4 4 23 1 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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120.1192 120.1432 120.4793 118.6549 120.8652 120.3624 119.0542 120.5832 119.3592 120.2194 120.4213 119.5102 121.6182 118.8715 122.6403 116.6199 120.7397 -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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 14 14 14 6 6 46 46 10 10 10 12 12 12 8 8 8 12 12 12 8 8 8 10 10 10 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 11 1 1 7 7 8 8 6 6 6 26 26 26 27 27 27 7 7 7 30 30 30 31 31 31 2 2 6 6 11 11 16 16 11 11 15 15 1 1 3 3 13 13 37 37 13 13 38 38 14 14 22 22 14 14 21 21 15 15 39 39 16 16 40 40 17 17 42 42 17 17 43 43 21 21 44 44 22 22 45 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 6 6 6 14 14 25 25 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 7 8 11 3 17 23 24 6 28 29 6 28 29 9 32 33 9 32 33 34 35 36 34 35 36 9 26 27 9 26 27 9 26 27 5 28 29 5 28 29 5 28 29 2 13 2 13 2 13 10 30 31 10 30 31 10 30 31 5 32 33 5 32 33 5 32 33 15 16 15 16 18 37 18 37 19 38 19 38 21 22 21 22 20 39 20 39 20 40 20 40 23 42 23 42 24 43 24 43 19 41 19 41 18 41 18 41 25 44 25 44 25 45 25 45 4 24 4 24 4 23 4 76.7056 -164.6159 -53.1513 0.4723 -179.4379 0.5258 -179.4401 -56.8771 -177.0385 63.7954 174.7254 54.564 -64.6021 59.6351 -61.8755 -179.813 -172.8047 65.6848 -52.2528 -57.2288 -175.7553 63.5826 174.9028 56.3763 -64.2858 65.4129 -57.4308 -174.2958 -49.1737 -172.0174 71.1176 -169.9615 67.1948 -49.6703 -66.6844 54.693 170.0015 50.9264 172.3038 -72.3877 179.1463 -59.4763 55.8322 -52.9907 136.8596 -177.952 11.8982 58.1909 -111.9589 53.6477 175.0881 -66.4763 176.3893 -62.1702 56.2654 -65.7533 55.6872 174.1228 -58.0075 64.7288 -177.4491 -179.2448 -56.5085 61.3136 62.8576 -174.4061 -56.584 -41.3797 134.9538 128.5077 -55.1587 178.5626 -1.0342 2.0529 -177.544 -177.3715 -1.3298 -1.1197 174.922 -178.4655 1.439 1.6272 -178.4682 -1.3459 179.2291 178.2434 -1.1816 -0.5121 178.6637 -176.5204 2.6554 179.909 0.1798 0.0021 -179.7272 -179.9765 -0.1119 -0.073 179.7916 -0.3028 -179.454 179.121 -0.0302 1.2326 -179.6164 -177.9401 1.211 0.0442 -179.8013 179.7674 -0.078 0.0958 179.9298 -179.7667 0.0673 -179.9856 -0.021 -0.1405 179.8241 179.9176 -0.049 0.079 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 318.2182999999998 AuxInfo=1/0/N:12,20,18,19,9,15,16,21,22,23,24,7,10,8,13,17,25,11,14,6,5,4,2,3,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:46OO1O1ONCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s5s6;s7;s5s9;s2s6;s5;s11;s1s3;s13;s13;s14;s15;s16;s18s19;s17;s17;s21;s22;s4s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s15;s16;s18;s19;s20;s21;s22;s23;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.811660 0.000000 2.267410 3.484371 0.000000 6.208643 8.137812 6.424535 0.000000 2.947449 4.387331 4.950205 8.076441 0.000000 1.461556 2.408773 2.794303 7.667949 2.531052 0.000000 2.463436 3.706494 2.985932 8.276664 2.952638 1.527398 0.000000 2.345198 2.947804 4.255198 8.152493 1.497255 1.546756 2.573940 0.000000 3.008950 4.914709 3.940910 8.147928 2.468709 2.512448 1.529987 2.927492 0.000000 3.587377 5.163453 5.102220 8.767489 1.499077 2.933804 2.522713 2.481220 1.535878 0.000000 2.433335 1.205978 2.952458 8.320301 3.868550 1.564063 2.596466 2.510350 3.931966 4.337756 0.000000 4.275665 5.276850 6.379113 8.964502 1.494174 3.839574 4.339659 2.443535 3.804586 2.458561 4.945739 0.000000 3.661255 2.373546 3.442875 9.473846 4.868823 2.611352 2.883331 3.625343 4.389044 4.954862 1.495993 5.940799 0.000000 1.374644 3.366143 1.215064 5.604707 4.231031 2.475276 3.029464 3.675187 3.676741 4.632530 3.016945 5.609011 3.956681 0.000000 4.777504 3.178275 4.825909 10.766033 5.312711 3.513832 3.677818 4.087819 5.049390 5.323712 2.504576 6.134025 1.400833 5.273084 0.000000 4.124727 3.312002 3.063318 9.418715 5.787807 3.382844 3.276828 4.693832 4.778243 5.688783 2.505437 7.016065 1.400111 3.956537 2.432855 0.000000 2.330814 4.434193 2.419937 4.131386 4.923431 3.725336 4.322505 4.617947 4.618139 5.470704 4.337331 6.181079 5.389183 1.473325 6.698590 5.364336 0.000000 5.986368 4.464998 5.675382 11.876949 6.519351 4.739887 4.591138 5.399424 5.932305 6.313375 3.786546 7.339949 2.417943 6.318908 1.397548 2.802591 7.773283 0.000000 5.482327 4.559936 4.284514 10.675576 6.912633 4.645224 4.280212 5.871318 5.706943 6.625751 3.787098 8.090956 2.417325 5.275076 2.801868 1.397910 6.662708 2.424662 0.000000 6.280705 5.027524 5.453938 11.836148 7.229708 5.203400 4.844602 6.166315 6.222660 6.901169 4.285686 8.232611 2.789868 6.319672 2.423262 2.423374 7.757846 1.399439 1.398556 0.000000 3.628253 5.357617 2.910651 3.673203 6.309498 4.927867 5.387950 5.958361 5.758228 6.760972 5.315591 7.585429 6.184127 2.473850 7.559632 5.886018 1.405928 8.511530 7.072730 8.299874 0.000000 2.675382 4.960190 3.655736 3.614647 4.574379 4.115403 4.841858 4.556602 4.800129 5.329144 4.965143 5.620899 6.210434 2.510828 7.405453 6.427029 1.410440 8.594106 7.770662 8.753664 2.445241 0.000000 4.752929 6.529355 4.300204 2.429155 7.218610 6.141144 6.639503 7.009263 6.832440 7.745343 6.593581 8.387479 7.541175 3.759784 8.905083 7.273480 2.426940 9.888084 8.454039 9.688357 1.393001 2.823586 0.000000 4.061571 6.201232 4.836534 2.342800 5.745288 5.500393 6.196040 5.849117 6.034975 6.516750 6.308142 6.642768 7.559069 3.780520 8.769474 7.717879 2.426086 9.955908 9.047308 10.079322 2.821817 1.388709 2.467311 0.000000 4.895325 6.866509 5.066974 1.367850 6.953239 6.351741 6.956388 6.936253 6.925112 7.614801 6.990615 7.953652 8.117907 4.238416 9.418231 8.060174 2.765343 10.516515 9.324670 10.474824 2.401234 2.401187 1.405479 1.407814 0.000000 2.695722 3.993567 2.306301 8.027303 3.941939 2.176660 1.111739 3.524458 2.181896 3.492378 2.898616 5.381709 2.946485 2.714399 3.967852 2.837102 4.035703 4.698529 3.798239 4.627707 4.871360 4.830271 6.175215 6.138153 6.689951 0.000000 3.414807 3.956080 3.785745 9.368096 3.430163 2.171553 1.108785 2.940186 2.177954 2.822089 2.777700 4.612421 2.588479 4.007202 3.004651 3.099813 5.368182 3.764038 3.842879 4.126943 6.393646 5.912028 7.682102 7.278044 8.040006 1.768397 0.000000 2.422069 2.741557 4.499026 7.696581 2.113691 2.167516 3.496726 1.119319 3.863533 3.419389 2.778201 2.699515 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AuxInfo=1/0/N:12,20,18,19,9,15,16,21,22,23,24,7,10,8,13,17,25,11,14,6,5,4,2,3,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:46OO1O1ONCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s5s6;s7;s5s9;s2s6;s5;s11;s1s3;s13;s13;s14;s15;s16;s18s19;s17;s17;s21;s22;s4s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s15;s16;s18;s19;s20;s21;s22;s23;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.877520 0.000000 2.328903 3.260013 0.000000 6.371334 8.217307 6.504731 0.000000 2.943743 4.270074 5.040780 8.521415 0.000000 1.503839 2.425638 2.756241 7.863588 2.523847 0.000000 2.485538 3.799150 3.154090 8.454524 2.937920 1.543239 0.000000 2.414274 2.866918 4.228365 8.535289 1.472794 1.550883 2.547968 0.000000 3.026613 4.971848 4.257081 8.457010 2.470482 2.550445 1.545240 2.917096 0.000000 3.582567 5.136556 5.309602 9.145063 1.478843 2.958957 2.542815 2.450588 1.539400 0.000000 2.500081 1.263486 2.714755 8.409010 3.831987 1.573772 2.670053 2.476457 4.002895 4.370480 0.000000 4.218982 5.109150 6.396584 9.357989 1.474095 3.833980 4.350032 2.438136 3.807382 2.465806 4.908593 0.000000 3.802271 2.397230 3.312621 9.566932 4.902963 2.696160 3.113130 3.603991 4.615669 5.113076 1.503452 5.971259 0.000000 1.391780 3.250497 1.263393 5.701972 4.310594 2.462958 3.127605 3.704157 3.879317 4.769832 2.907134 5.609726 3.954765 0.000000 4.974992 2.902072 4.646487 10.737828 5.648798 3.795577 4.304133 4.278255 5.716193 5.945401 2.492965 6.468436 1.422156 5.239412 0.000000 4.300930 3.599703 3.200490 9.702759 5.638385 3.346547 3.181369 4.543880 4.696589 5.536891 2.579056 6.864350 1.419655 4.143256 2.451414 0.000000 2.385982 4.370507 2.440056 4.220168 5.124231 3.777102 4.418851 4.770066 4.837445 5.675388 4.285722 6.296434 5.396536 1.481901 6.636405 5.564036 0.000000 6.233848 4.272309 5.609386 11.898249 6.859190 5.024428 5.245893 5.561797 6.661809 6.967271 3.804017 7.674806 2.459347 6.378188 1.409952 2.832217 7.789956 0.000000 5.710452 4.767044 4.479789 10.968431 6.857525 4.696772 4.379527 5.772659 5.820508 6.632459 3.857396 8.018446 2.452044 5.510119 2.820559 1.411192 6.895462 2.447152 0.000000 6.545109 5.045136 5.544494 12.007239 7.392408 5.394967 5.278560 6.203573 6.708103 7.272347 4.340228 8.377271 2.839303 6.494947 2.445861 2.453087 7.905598 1.414902 1.414651 0.000000 3.692455 5.268931 2.895384 3.739003 6.511785 4.951326 5.463492 6.084866 5.987173 6.974633 5.213248 7.710299 6.112215 2.492458 7.350756 6.071403 1.418854 8.379156 7.276547 8.350542 0.000000 2.763503 4.988041 3.714813 3.688478 4.898391 4.266173 4.986006 4.856533 5.036301 5.600386 5.031607 5.858045 6.325772 2.540506 7.495702 6.663742 1.422566 8.747419 8.043900 8.991714 2.455133 0.000000 4.837884 6.480494 4.300444 2.473313 7.493313 6.205760 6.729763 7.207944 7.076713 8.004112 6.535069 8.590914 7.495491 3.791592 8.707080 7.475534 2.452141 9.754178 8.666368 9.740005 1.405828 2.833613 0.000000 4.167829 6.252457 4.890538 2.396821 6.135914 5.670400 6.344842 6.200381 6.287417 6.833164 6.389282 6.968160 7.670007 3.821887 8.829126 7.964507 2.452694 10.072344 9.321019 10.295806 2.832268 1.404394 2.464720 0.000000 5.019932 6.898493 5.119268 1.400221 7.326067 6.500012 7.100199 7.250523 7.199552 7.936412 7.032473 8.260932 8.175981 4.302675 9.364717 8.313039 2.821228 10.521054 9.592334 10.627284 2.438397 2.436974 1.418945 1.416560 0.000000 2.713921 4.143155 2.575553 8.117349 3.922622 2.184142 1.101840 3.502772 2.188170 3.500351 2.993834 5.373013 3.230916 2.837157 4.572388 2.873197 4.101153 5.384740 4.048770 5.172159 4.922325 4.903776 6.216771 6.200121 6.758966 0.000000 3.431725 4.034618 3.877094 9.530181 3.379349 2.159943 1.107406 2.857751 2.181259 2.830826 2.832094 4.619917 2.811812 4.063135 3.788743 2.854394 5.434470 4.558712 3.827781 4.575651 6.427683 6.047536 7.737129 7.421283 8.164490 1.778680 0.000000 2.561180 2.518290 4.437634 8.227211 2.117605 2.158062 3.480967 1.103493 3.894745 3.402551 2.651098 2.648555 3.970113 3.794176 4.502796 5.078946 4.680682 5.874305 6.327967 6.666752 5.990986 4.644704 7.027973 5.916470 6.989686 4.308530 3.855129 0.000000 3.383292 3.081395 4.841081 9.616804 2.158418 2.165309 2.862876 1.125615 3.382803 2.773999 2.615413 2.766973 3.352568 4.551890 3.722316 4.381795 5.747522 4.908664 5.430977 5.652148 6.999932 5.945194 8.188173 7.301983 8.313093 3.871682 2.721914 1.798523 0.000000 4.036593 5.895902 4.918655 9.160140 3.428519 3.503012 2.179935 3.919587 1.106367 2.179262 4.824280 4.630089 5.176030 4.709960 6.255077 5.012202 5.648245 7.024467 5.957058 6.894014 6.675967 5.912311 7.751519 7.099698 7.931892 2.535718 2.483545 4.945807 4.203788 0.000000 2.733020 5.203007 4.078624 7.484740 2.726510 2.848481 2.183699 3.314320 1.105245 2.162384 4.370077 4.056296 5.185440 3.473985 6.387877 5.246846 4.143385 7.411964 6.462708 7.446114 5.292208 4.194612 6.257227 5.355082 6.277182 2.502836 3.094371 4.094928 4.049930 1.789279 0.000000 4.332038 5.355017 5.843129 10.187452 2.161294 3.362589 2.827176 2.757644 2.187968 1.124675 4.523567 2.806560 5.000068 5.488568 5.636383 5.435560 6.549930 6.523438 6.362690 6.850252 7.816838 6.595448 8.926329 7.872704 8.944839 3.839072 2.657643 3.772372 2.605203 2.495883 3.093312 0.000000 4.342037 6.140174 6.156727 9.324971 2.107932 3.966029 3.504403 3.392854 2.184227 1.105696 5.430838 2.646425 6.211406 5.507721 7.047882 6.583859 6.217871 8.056107 7.664688 8.334425 7.518786 5.946137 8.423775 7.048096 8.211178 4.344968 3.840153 4.213440 3.765451 2.530041 2.479874 1.796602 0.000000 4.269924 4.902291 6.499069 9.031878 2.119877 4.094208 4.933617 2.670380 4.581964 3.413333 4.978495 1.104552 6.182442 5.629881 6.611217 7.208271 6.184917 7.897811 8.408807 8.714211 7.590276 5.640363 8.392917 6.672911 7.986621 5.902444 5.282504 2.401400 3.110828 5.510840 4.689977 3.819143 3.643231 0.000000 4.844853 6.110697 7.070076 9.479444 2.117388 4.632920 4.940239 3.390997 4.072479 2.693594 5.857730 1.104700 6.919785 6.203989 7.493044 7.706013 6.738910 8.672906 8.865917 9.300437 8.150469 6.142001 8.925904 7.129816 8.470812 5.913767 5.276040 3.647873 3.782306 4.764720 4.184272 3.146428 2.396682 1.788255 0.000000 4.944037 5.366610 6.960510 10.407103 2.177122 4.251404 4.672751 2.782535 4.259183 2.820228 5.129868 1.120428 5.988554 6.322467 6.276012 6.929582 7.163867 7.380415 7.951700 8.150583 8.559827 6.850458 9.521536 8.012114 9.273668 5.759032 4.677891 3.078270 2.640817 4.953739 4.745246 2.699272 3.082049 1.799510 1.799612 0.000000 5.083968 2.650720 5.124705 10.821740 5.510259 3.958631 4.750328 4.094035 6.044701 6.031393 2.656766 6.122769 2.173423 5.513328 1.095474 3.437847 6.831740 2.182452 3.915622 3.443259 7.639810 7.541103 8.939730 8.854207 9.479076 5.187588 4.312092 4.103741 3.483198 6.701975 6.685974 5.730252 7.110367 6.126937 7.198014 5.879000 0.000000 3.866364 3.881295 2.487038 8.926236 5.527555 3.191527 2.819444 4.602578 4.258786 5.342342 2.810226 6.877708 2.175990 3.502198 3.438852 1.092024 4.855343 3.922736 2.177345 3.442735 5.285402 6.013083 6.677527 7.267758 7.548065 2.173253 2.806110 5.180632 4.676798 4.535369 4.646350 5.420454 6.318125 7.250116 7.622443 7.094396 4.334869 0.000000 7.143144 4.957739 6.630072 12.812380 7.566741 5.913954 6.209668 6.261893 7.571763 7.731772 4.667432 8.232030 3.450430 7.352423 2.174688 3.927787 8.743736 1.095579 3.441510 2.181286 9.347418 9.654427 10.704470 10.973536 11.446910 6.428615 5.475990 6.493510 5.503900 7.939763 8.357645 7.205127 8.806906 8.408315 9.255013 7.828019 2.515069 5.018117 0.000000 6.320952 5.701824 4.866549 11.238383 7.573403 5.419899 4.882262 6.599451 6.230207 7.201723 4.746077 8.804505 3.442309 5.976351 3.915915 2.172138 7.286243 3.440303 1.095686 2.179294 7.525629 8.498257 8.882299 9.721746 9.888401 4.359325 4.381865 7.216064 6.324164 6.211851 6.824898 6.958762 8.175404 9.254722 9.585084 8.776618 5.010712 2.503954 4.347722 0.000000 7.622178 6.113945 6.532728 12.992232 8.412032 6.468301 6.258804 7.254816 7.644129 8.215906 5.435906 9.370533 3.935185 7.532235 3.439410 3.445071 8.926660 2.181530 2.181561 1.095886 9.302221 10.045713 10.681938 11.336467 11.620399 6.110727 5.501097 7.735013 6.651920 7.733906 8.411545 7.725331 9.255746 9.736732 10.281078 9.084910 4.351194 4.347536 2.514598 2.512020 0.000000 4.037551 5.236512 2.558572 4.645870 6.944679 5.060323 5.464984 6.361177 6.201492 7.306049 5.092871 8.221791 5.750418 2.671748 6.981242 5.534339 2.168240 7.877626 6.621389 7.724269 1.094731 3.439484 2.180337 3.926775 3.439321 4.776954 6.323546 6.342922 7.159948 6.807442 5.642309 8.043016 7.947372 8.162191 8.740788 8.981187 7.385944 4.732951 8.858891 6.784544 8.615998 0.000000 2.398539 4.732279 4.017434 4.569864 3.974005 3.809718 4.595176 4.099370 4.473142 4.789236 4.765893 4.827240 6.150427 2.755422 7.254138 6.634165 2.174905 8.560767 8.041918 8.909798 3.440496 1.093469 3.926953 2.175006 3.434317 4.748348 5.628996 3.875328 5.219253 5.424752 3.673604 5.804620 5.083447 4.598409 5.078680 5.851841 7.210841 6.080261 9.427903 8.579937 9.986395 4.332345 0.000000 5.818213 7.277870 4.966303 2.739828 8.540895 7.122543 7.587492 8.202875 8.001081 9.004982 7.334613 9.666043 8.174002 4.667460 9.369529 8.044360 3.447526 10.331787 9.139568 10.232122 2.175832 3.931175 1.097574 3.459220 2.189808 6.976761 8.559289 8.031222 9.147564 8.613696 7.201287 9.902511 9.439559 9.472320 10.012542 10.580125 9.654512 7.227410 11.280732 9.267518 11.118571 2.519885 5.024520 0.000000 4.831215 6.932246 5.862813 2.588749 6.364428 6.302085 6.993857 6.608446 6.753472 7.117612 7.120529 7.006917 8.471447 4.722406 9.586195 8.849525 3.454346 10.874572 10.229332 11.168043 3.925483 2.185982 3.445064 1.093568 2.167600 6.965349 8.067683 6.270166 7.728454 7.572155 5.790368 8.191799 7.194405 6.647864 7.040208 8.093536 9.531743 8.185366 11.745844 10.666391 12.225773 5.020108 2.534069 4.348241 0.000000 6.981232 8.704766 6.809352 0.989713 9.299054 8.445063 8.995570 9.230907 9.091015 9.878544 8.887190 10.201126 9.954710 6.156533 11.130750 9.999847 4.698964 12.229093 11.203708 12.266554 3.931614 4.417284 2.538053 3.243110 1.985526 8.560390 10.053539 8.940726 10.286819 9.752182 8.138194 10.898087 10.102620 9.891960 10.361155 11.230189 11.267700 9.198369 13.151367 11.408641 13.213654 4.672187 5.379736 2.381064 3.562889 0.000000 0.3143697 0.1311931 0.1045615 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= 278 278 278 280 280 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 18528 NPrTT= 94983 LenC2= 15671 LenP2D= 48520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.78D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 275 276 277 278 278 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1128.44412352049 -1128.59670665548 -0.152583134988 -1128.74639812109 -0.149691465609 -1127.81013880378 0.936259317307 -1128.79739751161 -0.987258707828 -1128.88702944693 -0.089631935315 -1128.89069302923 -0.003663582306 -1128.89103010803 -0.000337078793 -1128.89105583691 -0.000025728886 -1128.89106144482 -0.000005607911 -1128.89088871536 0.000172729459 -1128.89088905023 -0.000000334865 -1128.89088902449 0.000000025739 -1128.89088932354 -0.000000299047 -1128.89088934830 -0.000000024768 -1128.89088934926 -0.000000000951 -1128.89088934937 -0.000000000114 -1128.89088934938 -0.000000000012 -1128.89088935 18 1.124450066524e+03 -7.002743369070e+03 2.565103579351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02113268e-01 -3.49854590e-01 -9.72706456e-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 44 45 46 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014613345 -0.016773541 0.005380002 0.025307741 0.012641735 0.071159073 -0.029830237 0.054923142 -0.024977505 0.028246349 0.001613634 0.001446477 -0.018146753 -0.004829603 0.002165267 -0.005243086 0.000887211 0.005051732 -0.003715901 0.004761299 -0.010953595 0.011400780 -0.004293643 0.002901151 0.003754814 -0.002885929 -0.006103058 0.016542982 -0.001594616 -0.001414926 -0.021840261 -0.013019956 -0.063082630 0.018080346 0.005485892 -0.002631942 0.005217345 -0.002883754 0.004694876 0.028481102 -0.039156313 0.021385751 -0.002410400 -0.004852966 0.004845974 0.011239284 0.008370264 -0.006722993 -0.006447870 0.003672312 -0.001997357 -0.009329028 -0.002670954 0.002184722 0.001419773 0.006882321 -0.004480698 -0.009740917 0.004895962 -0.004426299 -0.005398499 0.008609283 -0.003886026 -0.007438584 -0.011777729 0.003303644 -0.002128224 -0.001070250 0.000321196 0.000115398 -0.000627250 0.000309112 -0.001749894 -0.002642911 0.000543372 -0.002137466 -0.004881584 0.003858811 0.001483219 -0.002002217 0.002124156 -0.007051409 0.002287449 -0.006207417 -0.005959635 -0.002914518 -0.001168687 -0.001817703 0.000046261 -0.000536260 -0.002626337 -0.002459381 0.001151729 -0.006168648 0.000646237 0.002780662 -0.001321400 0.001986672 0.002510688 -0.000192254 0.000785313 0.002273360 -0.000319860 -0.001459119 -0.001794189 -0.010985253 0.000391793 0.000224077 -0.000428340 -0.003910700 0.003400744 -0.002706643 -0.001872660 0.000823428 -0.004567556 -0.001434471 0.001192405 0.000581482 0.003578398 -0.002515763 -0.003874207 0.002066194 -0.001760457 -0.001228118 -0.000643386 0.000049642 0.001345418 0.003163185 -0.000927653 0.005076590 0.006245649 -0.001469421 0.002672264 -0.001701994 0.000576700 -0.000773750 -0.001580764 0.000398131 0.071159073 0.012692951 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1128.91177141887 -1128.91180215883 -0.000030739966 -1128.91180102347 0.000001135361 -1128.91180240825 -0.000001384774 -1128.91180246063 -0.000000052379 -1128.91180247955 -0.000000018922 -1128.91180248099 -0.000000001438 -1128.91180248107 -0.000000000087 -1128.91180248108 -0.000000000003 -1128.91180248 9 1.123394757348e+03 -6.940410917188e+03 2.534662594508e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854701. IVT= 277938 IEndB= 277938 NGot= 939524096 MDV= 24246128 LenX= 24246128 LenY= 24160423 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= 42778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807920 -18.800976 -18.756167 -18.755735 -13.989967 -10.025152 -9.992743 -9.985041 -9.977070 -9.925184 -9.923863 -9.922118 -9.921786 -9.920371 -9.918716 -9.918448 -9.914308 -9.914273 -9.912668 -9.911602 -9.911184 -9.910962 -9.909842 -9.901219 -9.894247 -1.006241 -0.986472 -0.952654 -0.924373 -0.845329 -0.790349 -0.782213 -0.738922 -0.702517 -0.694971 -0.692486 -0.685315 -0.679665 -0.630548 -0.604885 -0.591882 -0.578114 -0.563343 -0.557402 -0.548283 -0.531258 -0.504377 -0.503614 -0.488934 -0.473225 -0.449728 -0.436850 -0.426396 -0.422400 -0.421389 -0.409942 -0.405173 -0.402663 -0.397490 -0.391823 -0.389130 -0.385551 -0.381124 -0.375214 -0.367761 -0.366054 -0.361797 -0.354243 -0.352865 -0.343393 -0.339374 -0.331740 -0.328973 -0.320743 -0.314788 -0.312402 -0.304991 -0.302470 -0.296451 -0.291714 -0.288644 -0.282662 -0.255797 -0.240018 -0.232122 -0.231377 -0.227360 -0.211921 -0.201134 -0.162986 -0.090095 -0.079022 -0.048992 -0.041234 -0.024888 0.008649 0.021843 0.059911 0.071006 0.087153 0.088132 0.091574 0.097846 0.105786 0.107932 0.111805 0.115006 0.127388 0.132530 0.135105 0.137500 0.139444 0.144366 0.147638 0.149654 0.156283 0.157189 0.160810 0.166331 0.172176 0.174952 0.178467 0.185974 0.190000 0.197000 0.199592 0.203753 0.210037 0.213658 0.218214 0.218531 0.230201 0.233287 0.241979 0.248670 0.253222 0.260211 0.265103 0.266478 0.268480 0.276299 0.282706 0.284803 0.297730 0.303197 0.306216 0.310528 0.314280 0.323811 0.328331 0.329600 0.337759 0.340812 0.344537 0.349277 0.353234 0.354989 0.357182 0.358830 0.363768 0.371602 0.372714 0.376198 0.377494 0.389161 0.392184 0.392849 0.399473 0.400785 0.409127 0.413055 0.419909 0.421549 0.425938 0.435864 0.442233 0.448054 0.452135 0.464322 0.475674 0.479439 0.483899 0.492653 0.495645 0.498320 0.505318 0.510850 0.534906 0.539103 0.548485 0.561829 0.569140 0.575816 0.591984 0.595993 0.615226 0.620257 0.626916 0.629282 0.644816 0.655424 0.662382 0.679576 0.686805 0.694313 0.701048 0.714292 0.729665 0.742960 0.755770 0.773190 0.789733 0.815298 0.838679 0.845757 0.853957 0.872501 0.880455 0.892698 0.901817 0.910083 0.917190 0.924940 0.932069 0.939195 0.955032 0.962280 0.965686 0.969577 0.991847 0.997662 1.011998 1.019052 1.034371 1.040209 1.044033 1.057888 1.060370 1.070857 1.085596 1.091438 1.110539 1.128775 1.137871 1.142062 1.148591 1.178458 1.188289 1.203050 1.215666 1.226953 1.236118 1.254198 1.264471 1.292228 1.312858 1.356616 1.373830 1.445447 1.461411 1.486147 1.521305 1.569971 1.702518 1.733775 1.793938 1.897204 22.264825 22.340594 22.471243 22.484668 22.542409 22.551252 22.559705 22.570202 22.580182 22.589592 22.607257 22.630550 22.655240 22.667526 22.679771 22.687698 22.699770 22.706749 22.767955 22.777778 31.547148 41.502527 41.562327 41.591118 41.602936 29.116770 29.114392 29.116528 29.116185 22.048970 15.955608 15.954757 15.957469 15.958808 15.956243 15.952957 15.954408 15.954847 15.953251 15.954551 15.958377 15.956034 15.954487 15.954422 15.955814 15.957454 15.955366 15.954098 15.955992 15.957054 2.440392 2.586516 2.628947 2.796021 1.738374 1.559190 1.510873 1.587262 1.599336 1.660910 1.620544 1.630429 1.615075 1.471589 1.736427 1.681098 1.544767 1.449982 1.555339 1.488175 1.661532 1.565938 1.455400 1.415901 1.239051 1.203541 1.379950 1.620894 1.217601 1.478626 1.514296 1.375022 1.403792 1.295339 1.632865 1.234857 1.399419 1.381214 1.308944 1.666080 1.477000 1.682135 1.345469 1.353819 1.374456 1.325369 1.760585 1.192422 1.624491 1.466365 1.580582 1.604049 1.484102 1.661660 1.488086 1.494788 1.727776 2.215180 1.202804 1.265796 1.387371 2.275681 1.740600 2.316911 1.673538 1.919454 1.961316 1.392058 1.398659 1.706599 2.006208 1.475980 2.183124 1.325708 1.475564 1.134728 1.580358 1.317046 1.720697 1.595358 1.288584 1.187344 1.166378 1.323542 1.397072 1.239001 1.511042 1.458220 1.455714 1.466819 1.512093 1.475200 1.584951 1.544191 1.745088 1.598343 1.185146 1.597877 1.544621 1.313165 1.530438 1.397713 1.248365 1.386017 1.352762 1.372852 1.318503 1.554203 1.581700 1.591799 1.532227 1.507844 1.413053 1.783715 1.446588 1.483953 1.541771 1.594847 1.421807 1.503042 1.265501 1.581747 1.801896 1.399446 1.896683 1.690108 1.845971 1.722758 1.817190 1.595922 1.871890 1.940756 1.797317 1.797862 1.985540 1.911191 1.583145 1.564431 1.750016 1.632468 1.753110 1.742916 1.699375 1.777415 1.883125 1.964132 2.048573 2.053843 2.291457 2.510410 2.342990 2.165407 1.804334 2.186787 2.205930 2.148181 2.190625 2.009689 1.691108 2.152444 2.114725 2.394503 1.996298 2.507397 2.106554 2.372708 2.123193 2.175091 2.101133 2.202820 3.218202 2.721483 2.172237 2.594406 2.359357 1.994444 2.304930 2.270176 2.553405 2.451285 2.716956 2.325818 2.584141 2.223588 2.382880 2.584844 2.377813 2.436790 2.952271 2.669361 2.850513 2.550410 2.685915 2.819664 2.802986 2.906511 2.895023 2.851054 2.924198 2.750092 2.886005 2.877173 2.797767 2.802800 2.911704 2.953064 2.962146 2.865758 2.808682 2.841924 2.703751 2.927792 2.951078 2.789744 2.824922 2.750082 2.883252 2.638952 2.831607 2.644905 2.721581 2.699217 2.653334 2.667994 2.740534 2.807898 2.740693 3.010789 2.905220 3.035771 2.806152 2.887206 2.881930 3.014738 2.947711 3.101703 3.104407 3.911352 5.068624 5.245697 5.276664 5.511561 57.408782 57.408822 57.408769 57.411551 57.407962 57.406016 57.405832 57.402033 57.400265 57.407202 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AuxInfo=1/0/N:12,20,18,19,9,15,16,21,22,23,24,7,10,8,13,17,25,11,14,6,5,4,2,3,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:46OO1O1ONCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s5s6;s7;s5s9;s2s6;s5;s11;s1s3;s13;s13;s14;s15;s16;s18s19;s17;s17;s21;s22;s4s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s15;s16;s18;s19;s20;s21;s22;s23;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000214545 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2182999999998 0 1 AuxInfo=1/0/N:12,20,18,19,9,15,16,21,22,23,24,7,10,8,13,17,25,11,14,6,5,4,2,3,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:46OO1O1ONCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s5s6;s7;s5s9;s2s6;s5;s11;s1s3;s13;s13;s14;s15;s16;s18s19;s17;s17;s21;s22;s4s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s15;s16;s18;s19;s20;s21;s22;s23;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16553.inp" -scrdir="/scratch/" chk=000214545-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 000214545 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000116 0.000031 0.017280 0.004795 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.681997e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2153.4418268093 292 684 292 90 90 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 46 46 46 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 0 0 0 318.2182999999998 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7.532235 3.439409 3.445071 8.926660 2.181530 2.181561 1.095886 9.302221 10.045712 10.681938 11.336467 11.620399 6.110727 5.501097 7.735014 6.651920 7.733906 8.411545 7.725331 9.255746 9.736733 10.281079 9.084910 4.351194 4.347536 2.514598 2.512019 0.000000 4.037552 5.236512 2.558573 4.645870 6.944680 5.060323 5.464985 6.361177 6.201492 7.306049 5.092871 8.221791 5.750418 2.671748 6.981243 5.534339 2.168240 7.877626 6.621389 7.724270 1.094731 3.439483 2.180336 3.926774 3.439321 4.776954 6.323546 6.342922 7.159948 6.807442 5.642309 8.043016 7.947372 8.162191 8.740788 8.981187 7.385944 4.732951 8.858891 6.784545 8.615999 0.000000 2.398539 4.732278 4.017433 4.569864 3.974005 3.809718 4.595175 4.099369 4.473142 4.789236 4.765893 4.827240 6.150426 2.755421 7.254138 6.634165 2.174905 8.560767 8.041917 8.909797 3.440495 1.093468 3.926952 2.175007 3.434318 4.748347 5.628995 3.875327 5.219252 5.424752 3.673604 5.804620 5.083447 4.598409 5.078680 5.851841 7.210840 6.080260 9.427902 8.579936 9.986394 4.332344 0.000000 5.818214 7.277871 4.966303 2.739828 8.540896 7.122543 7.587492 8.202875 8.001081 9.004982 7.334613 9.666043 8.174002 4.667460 9.369530 8.044360 3.447526 10.331788 9.139568 10.232122 2.175832 3.931175 1.097575 3.459219 2.189808 6.976761 8.559289 8.031222 9.147564 8.613696 7.201287 9.902511 9.439559 9.472320 10.012542 10.580126 9.654512 7.227410 11.280732 9.267519 11.118572 2.519885 5.024520 0.000000 4.831216 6.932246 5.862813 2.588748 6.364429 6.302086 6.993857 6.608447 6.753472 7.117613 7.120529 7.006918 8.471447 4.722406 9.586195 8.849525 3.454346 10.874573 10.229331 11.168043 3.925482 2.185983 3.445064 1.093569 2.167601 6.965349 8.067683 6.270166 7.728454 7.572155 5.790368 8.191800 7.194405 6.647865 7.040208 8.093536 9.531743 8.185366 11.745845 10.666391 12.225773 5.020107 2.534070 4.348241 0.000000 6.981232 8.704766 6.809352 0.989713 9.299053 8.445062 8.995570 9.230906 9.091015 9.878544 8.887189 10.201125 9.954710 6.156533 11.130750 9.999847 4.698964 12.229093 11.203707 12.266554 3.931613 4.417284 2.538053 3.243109 1.985525 8.560389 10.053538 8.940725 10.286819 9.752182 8.138193 10.898086 10.102620 9.891960 10.361154 11.230188 11.267699 9.198369 13.151367 11.408641 13.213654 4.672186 5.379736 2.381064 3.562888 0.000000 C20H21NO4 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 0 0 0 318.2182999999998 AuxInfo=1/0/N:12,20,18,19,9,15,16,21,22,23,24,7,10,8,13,17,25,11,14,6,5,4,2,3,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:46OO1O1ONCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s5s6;s7;s5s9;s2s6;s5;s11;s1s3;s13;s13;s14;s15;s16;s18s19;s17;s17;s21;s22;s4s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s15;s16;s18;s19;s20;s21;s22;s23;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3143697 0.1311931 0.1045615 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= 18528 NPrTT= 94983 LenC2= 15671 LenP2D= 48520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.78D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 276 276 278 278 278 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1128.46882780365 -1128.61112824612 -0.142300442477 -1128.72221831304 -0.111090066920 -1127.91896262153 0.803255691510 -1128.83984892531 -0.920886303772 -1128.89466903646 -0.054820111159 -1128.91107479523 -0.016405758763 -1128.91161002422 -0.000535228991 -1128.91163835581 -0.000028331590 -1128.91164759870 -0.000009242893 -1128.91180713537 -0.000159536664 -1128.91180730807 -0.000000172704 -1128.91180751175 -0.000000203676 -1128.91180777872 -0.000000266971 -1128.91180782955 -0.000000050835 -1128.91180783127 -0.000000001718 -1128.91180783159 -0.000000000317 -1128.91180783165 -0.000000000065 -1128.91180783170 -0.000000000044 -1128.91180783 19 1.123394722660e+03 -6.940411008446e+03 2.534662651146e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855185. IVT= 278422 IEndB= 278422 NGot= 939524096 MDV= 24245644 LenX= 24245644 LenY= 24159939 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= 42778 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927590385. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 6.70D+02 1.46D+01. AX will form 138 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 1.99D+02 3.51D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 7.05D-01 9.84D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 138 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 3.16D-04 1.94D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 100 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 3.57D-08 1.93D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 9 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 3.79D-12 3.48D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 1.51D-15 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 664 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.537 14.732 227.902 -2.928 -23.478 171.552 572.482 44.962 405.007 -18.268 -78.313 339.813 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5908.600S 2017-11-25T05:51:15.000+01:00 -18.80792 -18.80097 -18.75617 -18.75574 -13.98997 -10.02515 -9.99274 -9.98504 -9.97707 -9.92518 -9.92386 -9.92212 -9.92179 -9.92037 -9.91871 -9.91845 -9.91431 -9.91427 -9.91267 -9.91160 -9.91119 -9.91096 -9.90984 -9.90122 -9.89425 -1.00624 -0.98647 -0.95265 -0.92437 -0.84533 -0.79035 -0.78221 -0.73892 -0.70252 -0.69497 -0.69249 -0.68532 -0.67967 -0.63055 -0.60488 -0.59188 -0.57811 -0.56334 -0.55740 -0.54828 -0.53126 -0.50438 -0.50361 -0.48893 -0.47323 -0.44973 -0.43685 -0.42640 -0.42240 -0.42139 -0.40994 -0.40517 -0.40266 -0.39749 -0.39182 -0.38913 -0.38555 -0.38112 -0.37521 -0.36776 -0.36605 -0.36180 -0.35424 -0.35286 -0.34339 -0.33937 -0.33174 -0.32897 -0.32074 -0.31479 -0.31240 -0.30499 -0.30247 -0.29645 -0.29171 -0.28864 -0.28266 -0.25580 -0.24002 -0.23212 -0.23138 -0.22736 -0.21192 -0.20114 -0.16299 -0.09010 -0.07902 -0.04899 -0.04124 -0.02489 0.00865 0.02184 0.05991 0.07100 0.08715 0.08813 0.09157 0.09785 0.10579 0.10793 0.11180 0.11501 0.12739 0.13253 0.13510 0.13750 0.13944 0.14436 0.14764 0.14965 0.15628 0.15719 0.16081 0.16633 0.17218 0.17495 0.17847 0.18597 0.19000 0.19700 0.19959 0.20375 0.21004 0.21366 0.21821 0.21853 0.23020 0.23329 0.24198 0.24867 0.25322 0.26021 0.26510 0.26648 0.26848 0.27630 0.28270 0.28480 0.29773 0.30320 0.30622 0.31053 0.31429 0.32382 0.32833 0.32960 0.33776 0.34082 0.34454 0.34927 0.35323 0.35499 0.35718 0.35883 0.36377 0.37160 0.37271 0.37620 0.37749 0.38916 0.39218 0.39285 0.39947 0.40079 0.40913 0.41306 0.41991 0.42155 0.42593 0.43586 0.44223 0.44806 0.45213 0.46432 0.47567 0.47944 0.48390 0.49265 0.49564 0.49832 0.50531 0.51085 0.53490 0.53910 0.54848 0.56183 0.56914 0.57581 0.59199 0.59598 0.61522 0.62025 0.62691 0.62927 0.64481 0.65542 0.66239 0.67958 0.68680 0.69431 0.70105 0.71429 0.72967 0.74296 0.75577 0.77319 0.78971 0.81529 0.83868 0.84575 0.85396 0.87250 0.88045 0.89270 0.90182 0.91008 0.91719 0.92494 0.93207 0.93920 0.95503 0.96228 0.96569 0.96958 0.99185 0.99766 1.01200 1.01906 1.03437 1.04020 1.04403 1.05789 1.06036 1.07086 1.08560 1.09144 1.11054 1.12877 1.13787 1.14206 1.14859 1.17846 1.18829 1.20305 1.21566 1.22695 1.23612 1.25420 1.26447 1.29223 1.31286 1.35662 1.37384 1.44544 1.46141 1.48614 1.52131 1.56997 1.70252 1.73377 1.79393 1.89720 22.26483 22.34059 22.47124 22.48467 22.54241 22.55125 22.55971 22.57020 22.58018 22.58959 22.60726 22.63055 22.65524 22.66753 22.67977 22.68770 22.69977 22.70675 22.76796 22.77778 31.54715 41.50253 41.56233 41.59112 41.60294 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 44 45 46 O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.287869 -0.180326 -0.272623 -0.421705 -0.041794 0.315984 -0.489118 -0.498521 -0.392416 -0.386775 0.013872 -0.623601 0.321742 0.231770 -0.379337 -0.323979 0.201595 -0.233624 -0.262608 -0.228939 -0.319935 -0.314643 -0.381344 -0.334025 0.295480 0.246125 0.222825 0.274311 0.184813 0.198832 0.223014 0.173908 0.217857 0.231016 0.224984 0.187205 0.258519 0.264425 0.230599 0.230251 0.230840 0.268540 0.283387 0.225904 0.256211 0.359170 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 N C C C C C C C C C C C C C C C C C C C C -0.287869 -0.180326 -0.272623 -0.062534 -0.041794 0.315984 -0.020167 -0.039397 0.029430 0.004990 0.013872 0.019605 0.321742 0.231770 -0.120819 -0.059554 0.201595 -0.003025 -0.032358 0.001901 -0.051394 -0.031256 -0.155440 -0.077814 0.295480 0.00000 -1.03470585e-01 1.84482633e-01 1.05439509e+00 3.33537331e+02 1.47315847e+01 2.27902004e+02 -2.92753180e+00 -2.34778532e+01 1.71551630e+02 -5.5549 -4.3235 0.0005 0.0005 0.0008 5.5164 25.2133 33.9502 40.4832 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1570 33.9311 40.4710 44.6046 47.0737 82.1248 98.1710 112.4649 114.8984 123.1876 160.1468 175.8740 194.3813 212.0622 228.0762 247.2896 254.7273 276.0582 299.7316 341.4702 354.2588 357.0000 375.0450 381.9896 394.9935 402.1041 402.8559 415.4626 419.3247 478.3028 486.5846 503.9431 515.1071 557.7729 601.9344 614.6576 631.1653 647.3073 675.3161 691.7798 702.6351 709.9543 751.8817 769.6047 778.9051 799.0161 819.0706 827.3145 833.2417 851.7671 856.0796 871.3048 909.7988 918.0436 930.1158 952.0360 969.3600 980.8492 988.9111 989.7323 990.1988 999.8440 1001.7958 1023.6578 1031.9459 1056.5020 1063.9359 1077.9180 1084.9538 1096.5860 1102.9672 1124.3141 1134.9193 1145.2119 1157.4786 1173.2556 1175.1074 1189.0942 1194.5814 1225.0561 1238.6330 1249.5894 1259.5543 1277.6453 1285.0662 1299.6576 1310.9019 1316.9157 1332.3707 1348.1976 1363.1842 1373.2287 1377.9932 1399.4416 1429.9873 1431.0430 1431.2533 1451.0950 1453.0607 1459.8119 1464.0579 1474.7246 1475.8629 1481.1865 1501.4398 1562.7710 1576.6230 1586.1485 1599.9500 1606.6922 1625.1028 2796.7254 2811.3453 2853.9454 2999.3217 3002.5778 3020.1691 3030.5191 3059.2842 3064.4379 3079.8240 3083.9877 3120.6907 3126.8284 3137.4766 3150.2509 3163.7529 3163.9620 3163.9999 3183.3948 3190.0222 3577.4029 6.1149 5.6596 4.1349 4.1723 3.7422 3.9271 5.6283 5.3505 6.6120 6.6165 5.1594 3.3255 4.4450 1.2307 3.7832 3.0448 2.8113 7.1784 4.7695 2.4914 4.9411 4.5382 3.1451 3.6023 1.1712 3.1232 2.8442 2.7902 3.4658 4.1578 4.1925 2.9452 2.3759 4.9063 6.9866 6.3923 7.0255 4.7640 4.2353 5.5163 1.7348 3.5559 4.7080 3.2033 3.2964 3.3198 1.3415 4.9597 4.5172 1.5800 1.2636 1.6523 2.7420 2.6582 1.7707 2.2269 1.3532 1.4649 1.3475 2.1822 3.5669 1.3869 3.0759 2.6131 1.9782 2.3488 3.7493 2.0301 1.6262 1.6132 1.4388 1.7844 1.6817 1.3628 2.3927 1.0541 1.1537 1.1518 1.5194 2.4576 4.0205 2.1700 2.1678 2.1776 1.8020 1.3849 1.3954 1.3530 1.3537 1.3677 1.4900 1.3988 8.0614 4.8559 1.1701 3.4759 2.3322 1.0884 1.0863 1.0788 1.0814 1.6160 1.3349 1.0572 2.8096 9.8825 8.9150 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