Gaussian 09 GINC-KIMIK2120 CBGUSER 000124675 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.20359999999977 0 1 AuxInfo=1/0/N:15,16,24,22,23,10,20,21,8,9,14,18,13,19,7,11,12,17,6,5,2,1,4,3/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,14.3,17.3,18.3,21.1,22.1,23.1/rA:48O1O1OO1NNCCCCCC3CC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s8s9;s6;s1s5s11;s11;s2s7;s13;s13;s3s4s6;s3;s18;s19;s19;s20;s21;s22s23;s7;s8;s8;s9;s9;s10;s10;s11;s13;s14;s6;s15;s15;s15;s16;s16;s16;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31295.inp" -scrdir="/scratch/" chk=000124675.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000124675 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 16 16 16 16 14 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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 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 R49 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 15 15 15 16 16 16 18 18 18 19 19 20 20 21 21 22 22 23 23 24 12 14 17 18 17 7 9 12 11 17 35 8 14 25 10 26 27 10 28 29 30 31 12 13 32 15 16 33 34 36 37 38 39 40 41 19 42 43 20 21 22 44 23 45 24 46 24 47 48 1.2322 1.2265 1.3666 1.432 1.2265 1.4571 1.4607 1.3861 1.4364 1.3837 1.0162 1.5244 1.4991 1.0943 1.5267 1.094 1.0969 1.5212 1.0937 1.095 1.0936 1.0967 1.5077 1.5322 1.0898 1.5327 1.5326 1.0983 1.1042 1.0955 1.0948 1.0954 1.0955 1.0945 1.0954 1.5005 1.0972 1.0972 1.395 1.3949 1.3948 1.0868 1.3948 1.0867 1.3948 1.0861 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 A86 A87 A88 17 7 7 9 11 11 17 5 5 5 8 8 14 7 7 7 10 10 26 5 5 5 10 10 28 8 8 8 9 9 30 6 6 6 12 12 13 1 1 5 11 11 11 15 15 16 2 2 7 13 13 13 36 36 37 13 13 13 39 39 40 3 3 4 3 3 3 19 19 42 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 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 18 9 12 12 17 35 35 8 14 25 14 25 25 10 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 12 13 32 13 32 32 5 11 11 15 16 33 16 33 33 7 34 34 36 37 38 37 38 38 39 40 41 40 41 41 4 6 6 19 42 43 42 43 43 20 21 21 22 44 44 23 45 45 24 46 46 24 47 47 23 48 48 115.8489 111.1396 122.4955 125.9472 124.0028 118.4544 117.5268 104.7192 107.1479 110.4855 111.793 113.6491 108.8088 103.4416 114.0146 109.6725 112.1805 109.1753 108.2303 104.8689 111.0712 108.288 111.6155 111.0188 109.8429 103.2824 112.998 109.728 112.6564 110.0071 108.1035 102.1291 113.2565 108.1441 111.8181 113.3466 108.1101 124.1334 120.3417 115.523 110.8879 111.2871 109.7758 109.1738 107.7151 107.8865 123.4532 119.4967 117.0461 110.7343 111.2328 111.3107 107.3736 107.9308 108.0981 110.694 111.5384 111.2445 107.191 107.884 108.1157 124.5805 109.963 125.4564 109.0538 109.7149 109.7135 110.1794 110.1784 107.9884 119.9935 120.0123 119.9942 120.0014 120.6836 119.3148 120.0027 120.6835 119.3136 120.002 120.0043 119.9937 120.0015 120.0084 119.9901 119.9982 120.0032 119.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D124 D125 D126 D127 18 18 17 17 17 9 9 9 12 12 12 7 7 7 12 12 12 7 7 9 9 17 17 17 35 35 35 11 11 35 35 5 5 5 14 14 14 25 25 25 5 5 8 8 25 25 7 7 7 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 13 13 32 32 6 6 6 12 12 12 32 32 32 11 11 11 16 16 16 33 33 33 11 11 11 15 15 15 33 33 33 3 3 42 42 43 43 18 18 21 21 18 18 20 20 19 19 44 44 19 19 45 45 20 20 46 46 21 21 47 47 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 17 17 18 18 18 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 11 11 11 11 11 11 17 17 17 17 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 4 6 19 42 43 8 14 25 8 14 25 10 28 29 10 28 29 1 11 1 11 12 13 32 12 13 32 3 4 3 4 10 26 27 10 26 27 10 26 27 2 34 2 34 2 34 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 1 5 1 5 1 5 15 16 33 15 16 33 15 16 33 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 20 21 20 21 20 21 22 44 22 44 23 45 23 45 24 46 24 46 24 47 24 47 23 48 23 48 22 48 22 48 -0.0012 -179.9972 -179.9964 -59.2362 59.2456 -11.2523 107.614 -133.9965 161.7346 -79.3991 38.9904 -11.1979 -131.9112 107.3951 176.1103 55.397 -65.2967 8.0841 -172.4208 179.9974 -0.5074 -114.3192 125.2745 5.4811 64.1835 -56.2229 -176.0163 179.9965 0.0006 1.481 -178.5149 28.9358 151.0374 -87.4293 -86.7442 35.3575 156.8908 149.6036 -88.2947 33.2385 -179.9025 -0.6324 -65.7141 113.556 60.625 -120.1049 -35.5093 -157.5256 81.7562 -158.8289 79.1548 -41.5634 81.2068 -40.8095 -161.5278 28.8761 151.1214 -88.1928 149.2288 -88.5259 32.1599 -87.8561 34.3891 155.0749 -65.8584 114.6258 55.5451 -123.9707 178.0578 -1.458 -64.2689 173.9976 54.6329 -179.0022 59.2643 -60.1005 55.5439 -66.1895 174.4457 -179.5271 61.1577 -59.4593 -56.5639 -175.8791 63.5039 60.3359 -58.9793 -179.5963 177.7984 -62.9429 57.8604 55.0737 174.3323 -64.8643 -61.7174 57.5413 178.3446 -89.9728 90.0007 149.5518 -30.4747 30.5001 -149.5264 179.9886 0.1099 0.0152 -179.8636 -179.9824 -0.116 -0.0089 179.8575 -0.0173 -179.9679 179.8631 -0.0875 0.0049 179.9621 -179.8634 0.0938 0.0132 -179.9741 179.9638 -0.0235 -0.007 179.9803 -179.9642 0.0231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 288 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 48 48 48 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= 94104 LenC2= 15157 LenP2D= 46296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.01D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00093 0.00172 0.00303 0.00324 0.00330 0.00456 0.00557 0.00621 0.00772 0.01004 0.01443 0.01641 0.01878 0.02017 0.02132 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02166 0.02291 0.02697 0.03114 0.03487 0.03602 0.04202 0.04596 0.04685 0.04881 0.04961 0.05061 0.05190 0.05350 0.05417 0.05436 0.05556 0.05579 0.05602 0.05855 0.06107 0.06506 0.06641 0.06685 0.06892 0.06965 0.07109 0.07244 0.07517 0.08408 0.09431 0.10732 0.11231 0.13716 0.13909 0.15638 0.15779 0.15926 0.15989 0.15996 0.15998 0.16000 0.16001 0.16006 0.16008 0.16023 0.16039 0.16073 0.16614 0.17138 0.17558 0.19199 0.19405 0.21077 0.21985 0.21990 0.22225 0.22304 0.23268 0.23521 0.23687 0.24716 0.24821 0.25078 0.25537 0.26257 0.27770 0.28456 0.28633 0.29250 0.29346 0.29951 0.30314 0.31074 0.31846 0.33090 0.33326 0.33787 0.33898 0.33987 0.34033 0.34052 0.34181 0.34194 0.34200 0.34220 0.34259 0.34324 0.34334 0.34374 0.34425 0.34507 0.34577 0.34759 0.35109 0.35192 0.35230 0.35272 0.35276 0.35567 0.36621 0.37472 0.42236 0.42448 0.43558 0.44964 0.46308 0.46361 0.46555 0.47191 0.47570 0.49486 0.51285 0.80575 0.91016 0.93428 RFO step: Lambda=-4.38434319D-09. 1 2 0.00064535 0.00000025 0.00000015 0.00000000 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 R49 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 A84 A85 A86 A87 A88 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 D124 D125 D126 D127 2.41415 2.36649 2.65613 2.83848 2.38866 2.81922 2.83192 2.60327 2.78428 2.59902 1.93129 2.91203 2.90960 2.09564 2.93390 2.08281 2.08639 2.92981 2.08805 2.08909 2.08287 2.08761 2.92671 2.94155 2.08368 2.91938 2.92344 2.09687 2.11065 2.08863 2.08638 2.09209 2.08755 2.08729 2.09326 2.85059 2.08644 2.08778 2.67873 2.67916 2.66943 2.07256 2.66929 2.07257 2.67285 2.07039 2.67328 2.07046 2.07079 2.00079 1.94832 2.09449 2.22495 2.12455 2.07094 2.06768 1.81708 1.90124 1.89456 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-0.00008 -0.00014 0.00008 0.00009 0.00010 0.00009 0.00011 0.00011 0.00009 0.00011 0.00011 -0.00009 -0.00009 -0.00009 -0.00010 -0.00010 -0.00010 -0.00010 -0.00009 -0.00009 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00005 -0.00004 -0.00072 -0.00077 -0.00072 -0.00077 -0.00067 -0.00071 -0.00006 -0.00006 -0.00001 -0.00002 0.00007 0.00006 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 2.41419 2.36648 2.65612 2.83843 2.38868 2.81921 2.83192 2.60323 2.78427 2.59901 1.93129 2.91203 2.90963 2.09563 2.93389 2.08280 2.08640 2.92981 2.08804 2.08909 2.08287 2.08761 2.92669 2.94158 2.08368 2.91936 2.92344 2.09686 2.11065 2.08863 2.08638 2.09209 2.08755 2.08729 2.09326 2.85060 2.08644 2.08778 2.67873 2.67916 2.66944 2.07256 2.66928 2.07257 2.67285 2.07038 2.67328 2.07045 2.07079 2.00083 1.94834 2.09453 2.22495 2.12456 2.07093 2.06768 1.81706 1.90119 1.89458 1.98685 1.99612 1.86487 1.80090 1.93819 1.92180 1.96079 1.93650 1.90412 1.81051 1.93634 1.91353 1.94849 1.96151 1.89291 1.82703 1.96745 1.91272 1.94541 1.92641 1.88482 1.88305 1.94445 1.85944 1.92906 1.94036 1.90657 2.12657 2.09313 2.06302 1.93778 1.92652 1.86837 1.93528 1.91048 1.88332 2.16934 2.12476 1.98909 1.92582 1.95167 1.93501 1.88673 1.88074 1.88149 1.92235 1.95180 1.93868 1.87798 1.87694 1.89347 2.16978 1.91500 2.19837 1.87497 1.88535 1.88206 1.96554 1.96027 1.89247 2.10325 2.10288 2.07705 2.10491 2.08544 2.09282 2.10440 2.08525 2.09353 2.09437 2.09373 2.09508 2.09476 2.09365 2.09477 2.09087 2.09621 2.09611 0.02336 -3.12759 -3.03652 -0.91182 1.13014 -0.28480 1.84078 -2.41789 2.68300 -1.47461 0.54991 -0.10269 -2.19713 1.99572 -3.05446 1.13429 -0.95604 0.08812 -3.02050 3.02575 -0.08287 -1.67243 2.49037 0.41251 1.25216 -0.86823 -2.94609 3.09237 -0.05877 0.16740 -2.98374 0.55060 2.65490 -1.51734 -1.51717 0.58713 2.69808 2.61523 -1.56366 0.54729 -2.36119 0.77919 -0.34225 2.79813 1.87850 -1.26431 -0.62234 -2.73980 1.44374 -2.71114 1.45459 -0.64506 1.43533 -0.68213 -2.78178 0.44749 2.57942 -1.60927 2.53365 -1.61761 0.47689 -1.61807 0.51385 2.60835 -1.13708 1.97219 0.99282 -2.18109 3.11322 -0.06069 -1.01866 3.11110 1.06566 -3.11206 1.01770 -1.02773 1.03087 -1.12255 3.11520 3.07410 0.97346 -1.12682 -1.06070 3.12185 1.02157 1.01515 -1.08549 3.09742 3.12912 -1.06673 1.05149 0.97424 3.06158 -1.10338 -1.11790 0.96943 3.08766 -1.57613 1.56299 2.63324 -0.51082 0.49057 -2.65350 3.13571 -0.00101 -0.00345 -3.14017 -3.13573 0.00271 0.00342 -3.14132 0.00173 3.14127 3.13843 -0.00522 -0.00168 -3.14005 -3.14011 0.00471 0.00006 3.13854 -3.13947 -0.00099 -0.00008 -3.13856 3.13828 -0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000003 0.003884 0.000645 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.066988e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 15 15 15 16 16 16 18 18 18 19 19 20 20 21 21 22 22 23 23 24 12 14 17 18 17 7 9 12 11 17 35 8 14 25 10 26 27 10 28 29 30 31 12 13 32 15 16 33 34 36 37 38 39 40 41 19 42 43 20 21 22 44 23 45 24 46 24 47 48 1.2775 1.2523 1.4056 1.5021 1.264 1.4919 1.4986 1.3776 1.4734 1.3753 1.022 1.541 1.5397 1.109 1.5526 1.1022 1.1041 1.5504 1.1049 1.1055 1.1022 1.1047 1.5487 1.5566 1.1026 1.5449 1.547 1.1096 1.1169 1.1053 1.1041 1.1071 1.1047 1.1045 1.1077 1.5085 1.1041 1.1048 1.4175 1.4178 1.4126 1.0968 1.4125 1.0968 1.4144 1.0956 1.4146 1.0956 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 A85 A86 A87 A88 17 7 7 9 11 11 17 5 5 5 8 8 14 7 7 7 10 10 26 5 5 5 10 10 28 8 8 8 9 9 30 6 6 6 12 12 13 1 1 5 11 11 11 15 15 16 2 2 7 13 13 13 36 36 37 13 13 13 39 39 40 3 3 4 3 3 3 19 19 42 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 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 18 9 12 12 17 35 35 8 14 25 14 25 25 10 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 12 13 32 13 32 32 5 11 11 15 16 33 16 33 33 7 34 34 36 37 38 37 38 38 39 40 41 40 41 41 4 6 6 19 42 43 42 43 43 20 21 21 22 44 44 23 45 45 24 46 46 24 47 47 23 48 48 114.637 111.6304 120.0056 127.48 121.728 118.6562 118.4695 104.1111 108.9328 108.5504 113.8379 114.3688 106.8467 103.1832 111.0482 110.1129 112.3449 110.9543 109.098 103.7349 110.9445 109.6375 111.64 112.3852 108.4563 104.6813 112.7264 109.591 111.4637 110.3758 107.9919 107.8928 111.4063 106.5385 110.5263 111.1743 109.2386 121.8429 119.9277 118.2026 111.0259 110.3821 107.0502 110.8843 109.4618 107.9062 124.2947 121.7385 113.9667 110.3408 111.8226 110.8681 108.1019 107.7587 107.8013 110.1416 111.8294 111.0787 107.6011 107.5409 108.4877 124.3202 109.7198 125.9576 107.4281 108.0226 107.8308 112.617 112.3157 108.4326 120.5083 120.4853 119.0063 120.6024 119.4875 119.9096 120.5735 119.4762 119.9501 119.999 119.9616 120.0393 120.0207 119.9568 120.0222 119.7978 120.1035 120.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D123 D124 D125 D126 18 18 17 17 17 9 9 9 12 12 12 7 7 7 12 12 12 7 7 9 9 17 17 17 35 35 35 11 11 35 35 5 5 5 14 14 14 25 25 25 5 5 8 8 25 25 7 7 7 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 13 13 32 32 6 6 6 12 12 12 32 32 32 11 11 11 16 16 16 33 33 33 11 11 11 15 15 15 33 33 33 3 3 42 42 43 43 18 18 21 21 18 18 20 20 19 19 44 44 19 19 45 45 20 20 46 46 21 21 47 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 17 17 18 18 18 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 11 11 11 11 11 11 17 17 17 17 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 4 6 19 42 43 8 14 25 8 14 25 10 28 29 10 28 29 1 11 1 11 12 13 32 12 13 32 3 4 3 4 10 26 27 10 26 27 10 26 27 2 34 2 34 2 34 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 1 5 1 5 1 5 15 16 33 15 16 33 15 16 33 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 20 21 20 21 20 21 22 44 22 44 23 45 23 45 24 46 24 46 24 47 24 47 23 48 23 48 22 48 22 1.3471 -179.1885 -173.968 -52.232 64.7644 -16.3174 105.4714 -138.534 153.7067 -84.5044 31.4901 -5.8851 -125.8877 114.3445 -174.9883 65.0091 -54.7587 5.0477 -173.0669 173.3396 -4.775 -95.8241 142.6876 23.6358 71.7473 -49.741 -168.7928 177.1844 -3.3621 9.5906 -170.9558 31.5471 152.113 -86.9384 -86.9315 33.6344 154.583 149.8407 -89.5934 31.3552 -135.3059 44.6291 -19.6259 160.3091 107.6109 -72.4541 -35.6576 -156.9791 82.7206 -155.3342 83.3443 -36.956 82.24 -39.0815 -159.3819 25.6403 147.7907 -92.2036 145.169 -92.6806 27.325 -92.7076 29.4428 149.4485 -65.1439 113.0081 56.8892 -124.9589 178.3788 -3.4693 -58.3697 178.2474 61.0524 -178.3135 58.3036 -58.8914 59.0593 -64.3236 178.4813 176.1381 55.7803 -64.5569 -60.7676 178.8746 58.5374 58.1694 -62.1884 177.4744 179.2867 -61.1173 60.2476 55.8216 175.4176 -63.2175 -64.0489 55.5471 176.912 -90.2639 89.5969 150.915 -29.2242 28.1457 -151.9936 179.666 -0.0546 -0.1968 -179.9174 -179.6681 0.1519 0.1948 -179.9853 0.0993 179.981 179.8188 -0.2996 -0.0954 -179.9108 -179.9145 0.2701 0.003 179.8243 -179.8786 -0.0573 -0.0049 -179.8262 179.8103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 308.20359999999977 AuxInfo=1/0/N:15,16,24,22,23,10,20,21,8,9,14,18,13,19,7,11,12,17,6,5,2,1,4,3/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,14.3,17.3,18.3,21.1,22.1,23.1/rA:48O1O1OO1NNCCCCCC3CC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s8s9;s6;s1s5s11;s11;s2s7;s13;s13;s3s4s6;s3;s18;s19;s19;s20;s21;s22s23;s7;s8;s8;s9;s9;s10;s10;s11;s13;s14;s6;s15;s15;s15;s16;s16;s16;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.196465 0.000000 4.679572 8.250616 0.000000 4.728339 7.609221 2.296661 0.000000 2.314409 3.552552 5.051181 4.092517 0.000000 2.792195 6.522775 2.252465 2.321184 3.285334 0.000000 2.872281 2.403961 6.032090 5.282984 1.457062 4.481547 0.000000 4.297131 3.061587 6.629845 5.533412 2.361225 5.353546 1.524362 0.000000 3.669525 4.410895 5.314482 3.750284 1.460712 3.775537 2.406627 2.390018 0.000000 4.657740 3.934535 6.599372 5.047210 2.363951 5.206922 2.395092 1.526705 1.521240 0.000000 2.380925 5.685546 3.628894 2.904820 2.448574 1.436431 3.823692 4.734386 2.898736 4.371075 0.000000 1.232244 4.285222 4.321183 3.824418 1.386096 2.290582 2.492852 3.676553 2.536155 3.716727 1.507749 0.000000 2.954805 6.285622 4.595774 4.083085 3.567747 2.479706 4.864260 5.908602 4.050449 5.456842 1.532183 2.517553 0.000000 3.225796 1.226539 7.198124 6.465599 2.378755 5.386375 1.499132 2.503572 3.312724 3.137023 4.484506 3.129196 5.126987 0.000000 4.389694 7.755275 4.649528 4.071500 4.818812 3.025202 6.208637 7.091473 4.977657 6.445568 2.524191 3.870764 1.532749 6.572951 0.000000 3.461769 5.782114 6.009058 5.155656 3.654513 3.818718 4.812429 5.800395 4.029240 5.204059 2.530123 2.995397 1.532616 4.686266 2.498258 0.000000 4.006446 7.388578 1.366634 1.226497 3.983468 1.383713 5.135424 5.687254 4.086613 5.453190 2.490195 3.356713 3.617735 6.262908 3.757009 4.908674 0.000000 6.015606 9.326786 1.431999 2.701537 6.089841 3.573905 7.014435 7.373822 6.117794 7.291965 4.848333 5.561095 5.861429 8.295212 5.730191 7.235261 2.371673 0.000000 6.859474 10.296660 2.388525 4.178293 7.259971 4.630947 8.066936 8.509869 7.454181 8.594716 6.017313 6.623300 6.920055 9.331539 6.784715 8.369957 3.654002 1.500502 0.000000 7.160081 10.321782 3.224024 5.017168 7.585085 5.335312 8.164628 8.560824 7.883005 8.866139 6.715634 7.044492 7.742085 9.472145 7.823416 9.151115 4.464717 2.508051 1.394999 0.000000 7.675787 11.365453 3.224422 5.017421 8.269447 5.335822 9.177457 9.711006 8.475365 9.713510 6.716158 7.491582 7.375320 10.363104 7.007951 8.877637 4.465086 2.508185 1.394879 2.416035 0.000000 8.206580 11.411008 4.446932 6.371854 8.833823 6.520028 9.348675 9.800158 9.218706 10.189679 7.930313 8.224221 8.860062 10.615217 8.913891 10.304641 5.753277 3.790477 2.416090 1.394841 2.789767 0.000000 8.660076 12.362962 4.447140 6.372000 9.427881 6.520351 10.245015 10.819299 9.730011 10.934890 7.930664 8.610168 8.541341 11.417218 8.207414 10.062467 5.753488 3.790520 2.415972 2.789717 1.394807 2.415995 0.000000 8.900107 12.383914 4.946363 6.950976 9.680468 7.038120 10.322127 10.859425 10.062305 11.149481 8.472741 8.938238 9.219955 11.532442 9.084895 10.721021 6.299577 4.290320 2.789818 2.415934 2.416031 1.394812 1.394964 0.000000 2.700795 2.733415 5.779224 5.437056 2.106331 4.452127 1.094325 2.204434 3.232523 3.339409 4.102471 2.689852 5.190495 2.121980 6.555521 5.372234 5.101951 6.770094 7.662308 7.611847 8.799508 8.711553 9.766283 9.726766 0.000000 5.080578 2.769992 7.694196 6.621062 3.305109 6.403484 2.208620 1.094036 3.355041 2.188352 5.733829 4.594654 6.814210 2.654959 8.046964 6.552190 6.776095 8.427678 9.529352 9.506855 10.752095 10.712189 11.831157 11.813046 2.783007 0.000000 4.626133 3.922834 6.235388 5.249389 2.836787 5.318783 2.157037 1.096949 2.792580 2.152738 4.976483 4.015594 6.315618 3.413642 7.411437 6.442715 5.430265 6.825062 7.902091 7.842518 9.171020 9.068153 10.238767 10.192859 2.404333 1.775130 0.000000 4.020369 4.913420 5.661855 3.925667 2.116259 3.950445 3.225345 3.318572 1.093682 2.176255 2.822205 2.848891 3.648706 3.781999 4.425606 3.389246 4.335809 6.494385 7.884278 8.470989 8.782255 9.814174 10.083991 10.549054 4.116817 4.161348 3.844902 0.000000 4.016535 5.271624 4.577659 2.878674 2.082447 3.431610 3.033270 2.875432 1.095022 2.169838 2.926834 2.866882 4.282589 4.199853 4.999751 4.594961 3.386051 5.212740 6.584100 7.022754 7.642297 8.386931 8.912073 9.240864 3.606728 3.916923 2.859549 1.791158 0.000000 5.601819 4.890167 6.902019 5.170824 3.297988 5.775261 3.361239 2.198021 2.188991 1.093564 5.062487 4.598527 6.215168 4.190232 7.039404 6.031512 5.776973 7.397878 8.734562 8.996722 9.883026 10.342584 11.122090 11.329120 4.189145 2.694164 2.421529 2.738655 2.411245 0.000000 5.014425 3.698455 7.447481 5.858601 2.849952 5.845317 2.809464 2.159634 2.158380 1.096724 4.805876 4.138538 5.644591 3.005152 6.662799 5.088839 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3.950395 3.821592 4.789583 3.658824 4.385311 6.507288 7.956129 8.709698 8.769711 10.080566 10.132423 10.727691 4.170685 4.195343 3.947559 0.000000 4.056420 5.167573 4.502127 2.464708 2.140422 3.489893 3.170862 3.006355 1.105499 2.220650 2.974148 2.881110 4.370305 4.346707 5.132732 4.675235 3.228803 5.014589 6.484726 7.154322 7.431661 8.553520 8.787081 9.286121 3.778072 4.048627 3.049720 1.793447 0.000000 5.588645 4.519247 6.724827 4.716498 3.321457 5.844055 3.394166 2.224295 2.206612 1.102206 5.180884 4.605826 6.431453 4.285339 7.337209 6.309738 5.570550 7.001575 8.450102 8.940676 9.508634 10.346485 10.841794 11.221575 4.242111 2.753183 2.470105 2.789400 2.431067 0.000000 5.134212 3.165396 7.447366 5.541670 2.924973 6.051759 2.848073 2.186549 2.194714 1.104716 5.026023 4.251096 5.961837 3.097653 7.040404 5.452768 6.176924 8.029407 9.467883 9.979203 10.482750 11.370451 11.815527 12.221840 3.925100 2.431398 3.086619 2.392642 3.080820 1.785347 0.000000 3.352296 5.951899 3.915643 2.477563 2.605582 2.076427 4.093684 4.714785 2.524188 4.074493 1.102634 2.201837 2.184013 4.875754 2.782301 2.814924 2.553998 4.934850 6.249098 7.125132 6.894119 8.406092 8.210688 8.890064 4.522212 5.734639 4.945989 2.343208 2.352783 4.599595 4.570790 0.000000 2.695164 6.551645 4.840865 4.858075 4.018946 2.730083 5.098017 6.372152 4.912127 6.276320 2.160357 2.742225 1.109616 5.355520 2.181776 2.163350 4.087037 6.299071 7.144708 7.800556 7.631891 8.808179 8.658772 9.202548 5.089081 7.234587 6.694549 4.797075 5.077427 7.102661 6.593393 3.075464 0.000000 2.851162 2.070575 7.317782 6.399585 2.668477 5.395571 2.239478 3.547069 3.804214 4.000742 4.297509 2.971709 4.601237 1.116910 6.111641 4.002756 6.261086 8.442645 9.596120 9.910118 10.581610 11.125433 11.728519 11.979839 2.621689 3.779430 4.386725 4.024413 4.727557 5.099234 3.852815 4.698443 4.604804 0.000000 2.933007 7.230082 2.382052 3.233298 4.026063 1.021993 5.077539 6.039995 4.752528 6.108001 2.158589 2.845827 2.762917 5.989587 3.246227 4.212722 2.067873 3.876951 4.640019 5.233761 5.294815 6.292167 6.342987 6.785548 4.807017 7.054662 5.923842 5.059593 4.400288 6.677513 6.813589 2.994598 2.574479 5.639100 0.000000 5.090146 8.423196 5.710654 5.547233 5.765579 3.973041 7.085186 8.138512 6.135450 7.621312 3.518192 4.733525 2.189808 7.317815 1.105255 2.802357 4.985768 6.990277 7.786398 8.760372 7.866873 9.688250 8.886867 9.747480 7.301318 9.047314 8.493599 5.645101 6.160699 8.285631 7.836925 3.810906 2.511809 6.591315 4.060850 0.000000 4.677817 8.456746 4.002356 4.137646 5.301438 2.631233 6.673782 7.593982 5.604276 7.148961 2.793878 4.229885 2.207639 7.273162 1.104065 3.519356 3.437733 5.244061 6.006797 7.022039 6.099403 7.966371 7.164671 8.031481 6.772274 8.608354 7.727074 5.349694 5.335988 7.682558 7.605256 3.099965 2.559305 6.733065 2.746592 1.788532 0.000000 5.051090 7.975083 5.042689 4.278069 5.017831 3.409375 6.473910 7.249508 4.985504 6.493087 2.851037 4.279425 2.197896 6.914610 1.107086 2.793227 4.070462 6.117973 7.145271 8.244662 7.300451 9.319822 8.494232 9.433292 6.859317 8.209929 7.562264 4.410513 4.871626 6.996206 6.759974 2.627315 3.107782 6.418478 3.928815 1.787080 1.786603 0.000000 4.304280 6.506253 6.888106 6.198619 4.750639 4.680518 5.816637 6.972711 5.282817 6.503075 3.511375 4.004061 2.188727 5.564329 2.760102 1.104683 5.845734 8.218393 9.243286 10.054759 9.643697 11.132937 10.762334 11.461152 6.209712 7.673547 7.612712 4.684771 5.765747 7.365573 6.417826 3.813460 2.525564 4.707439 4.896421 2.559614 3.791212 3.085477 0.000000 2.962156 4.773439 6.448236 5.582465 3.206095 4.182521 4.097173 5.317970 3.975701 5.034257 2.825681 2.652195 2.209992 3.787212 3.518162 1.104545 5.311102 7.745003 8.872761 9.529525 9.522255 10.698067 10.691470 11.236234 4.527110 5.963765 6.013809 3.589090 4.644392 6.001463 4.959294 3.219162 2.495231 2.958042 4.475875 3.798064 4.384809 3.832496 1.782772 0.000000 4.162394 5.805366 6.322819 5.079894 3.716756 4.184586 4.946115 5.813444 3.826404 5.061166 2.808628 3.369621 2.202928 4.909798 2.835099 1.107704 5.066175 7.471923 8.692036 9.573920 9.187860 10.781298 10.439224 11.178118 5.570773 6.563693 6.462354 3.051864 4.314703 5.816635 4.976450 2.624509 3.096937 4.350762 4.752693 3.210300 3.842550 2.629696 1.784635 1.795266 0.000000 6.589913 9.725493 2.121653 2.599940 6.284243 3.927437 7.322790 7.393660 5.997889 7.080603 5.060011 5.919232 6.144094 8.683852 5.900595 7.408571 2.644700 1.104094 2.185290 3.426737 2.718974 4.609678 4.109664 4.883252 7.263713 8.459581 6.839097 6.377035 4.968585 6.959431 8.034404 4.849315 6.546577 8.793258 4.345511 6.885871 5.160231 5.818680 8.218042 7.872591 7.345967 0.000000 6.021834 8.943475 2.119688 2.785340 5.752259 3.973622 6.486080 6.475733 5.653397 6.498429 5.117402 5.515487 6.429224 7.953263 6.599835 7.649539 2.734884 1.104807 2.182131 2.710104 3.427838 4.102236 4.608664 4.878897 6.252402 7.478617 5.739963 6.316362 4.662371 6.388480 7.551193 5.084334 6.680308 8.193455 4.279578 7.627212 5.949881 6.674062 8.563610 7.871651 7.693732 1.791927 0.000000 6.902751 10.167387 3.366512 5.032764 7.287472 5.341865 7.742910 7.915499 7.579102 8.333107 6.667764 6.839414 7.808612 9.160868 8.056544 9.155482 4.507524 2.744935 2.177787 1.096751 3.436790 2.177922 3.920437 3.441563 7.172649 8.811859 7.078050 8.350766 6.735663 8.344355 9.398440 6.970362 7.722018 9.337962 5.165573 8.952374 7.266280 8.404155 9.982024 9.271115 9.444969 3.747867 2.500102 0.000000 8.047311 11.774363 3.355932 4.787847 8.278445 5.243019 9.373438 9.671045 8.196199 9.416380 6.548176 7.602173 7.213240 10.640851 6.593555 8.646991 4.366881 2.744484 2.177873 3.436681 1.096756 3.920983 2.178292 3.442187 9.189109 10.750444 9.146368 8.461748 7.249694 9.394012 10.326832 6.544787 7.417393 10.567217 5.275892 7.331676 5.593891 6.674570 9.233859 9.258540 8.737458 2.512341 3.751973 4.342258 0.000000 8.923037 12.464995 5.318105 7.308060 9.635598 7.343350 10.080210 10.351334 10.018380 10.821175 8.764197 9.028987 9.688792 11.431833 9.758838 11.137021 6.649929 4.716982 3.449007 2.177531 3.919825 1.095601 3.441214 2.179995 9.412791 11.218879 9.513209 10.745201 9.185654 10.850955 11.876624 9.160127 9.453773 11.515873 6.954208 10.514770 8.828532 10.206050 11.841802 11.311316 11.526182 5.559014 4.803274 2.506648 5.016580 0.000000 9.836347 13.808888 5.311392 7.141594 10.406395 7.271697 11.382363 11.750255 10.493820 11.677165 8.673532 9.620481 9.215115 12.650446 8.589249 10.722457 6.555383 4.716781 3.448912 3.919321 2.177440 3.441096 1.095638 2.180045 11.028941 12.800016 11.140281 10.832041 9.569699 11.678764 12.625267 8.840348 9.206267 12.534652 7.036574 9.172516 7.510533 8.834715 11.217597 11.301078 10.953329 4.812456 5.559632 5.016070 2.507184 4.347712 0.000000 10.210368 14.112688 6.063770 8.143911 10.979169 8.133778 11.684459 12.040938 11.261543 12.275540 9.605955 10.222407 10.291525 12.994786 9.986471 11.819232 7.457463 5.445693 3.937233 3.441718 3.441977 2.180860 2.181009 1.095813 11.126472 13.003765 11.297154 11.805800 10.372528 12.298977 13.294033 9.938710 10.099397 12.949430 7.734808 10.611826 8.932935 10.389672 12.385763 12.203263 12.179256 5.959283 5.954831 4.347204 4.347737 2.512484 2.512361 0.000000 0.4055199 0.0964756 0.0866872 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= 269 269 270 270 270 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 94104 LenC2= 15041 LenP2D= 45827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.13D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 270 271 271 272 273 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1108.75374497926 -1108.63161045482 0.122134524448 -1109.11768362632 -0.486073171501 -1109.16223607451 -0.044552448189 -1109.27692016967 -0.114684095161 -1109.28511564101 -0.008195471342 -1109.28693987304 -0.001824232030 -1109.28706915666 -0.000129283621 -1109.28708756912 -0.000018412457 -1109.28716472123 -0.000077152107 -1109.28716397176 0.000000749466 -1109.28716527103 -0.000001299275 -1109.28716534927 -0.000000078240 -1109.28716537866 -0.000000029386 -1109.28716538088 -0.000000002216 -1109.28716538118 -0.000000000300 -1109.28716538114 0.000000000030 -1109.28716538 17 1.105559736285e+03 -6.694614266087e+03 2.426681821179e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306686. IVT= 271510 IEndB= 271510 NGot= 2818572288 MDV= 1952334243 LenX= 1952334243 LenY= 1952250858 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.37005668e-01 -3.18399750e-01 1.23568657e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 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 1 1 1 -0.001617795 0.012953757 -0.055294781 0.025985479 0.026818276 -0.015835360 -0.002511965 -0.002873918 -0.030722031 0.012111812 0.003280353 0.051374184 -0.012920885 -0.004234110 -0.008343822 -0.034397402 -0.002114912 0.004067294 -0.004101638 -0.005423528 -0.008492447 -0.002303207 0.013532464 0.008004036 -0.007870764 -0.006573256 0.012388344 0.007379354 -0.001450664 0.003740536 0.002436674 -0.005859339 0.000254777 0.028958739 0.000831700 0.051625621 0.001694706 -0.013750052 0.000364434 0.001218211 -0.011674980 -0.005028768 -0.004758929 0.000408234 -0.001076793 0.002783629 0.003872393 -0.002908729 0.018317123 -0.011276013 -0.037710405 -0.020248068 0.008287820 0.017378354 0.015131235 -0.003652734 0.006932693 0.002364285 0.009629203 -0.001123149 -0.003478310 -0.009501867 0.001062642 -0.001262916 0.011189859 -0.004135135 -0.007574932 -0.008971059 -0.001863197 -0.010704662 0.002404270 -0.006445219 -0.002320644 0.005334176 -0.005132395 0.003094980 0.003280721 -0.004767420 -0.003766165 0.004645778 -0.000330742 0.000144442 -0.005565769 0.004279002 -0.005816798 -0.001882676 0.008718712 -0.001050886 0.001022997 0.004868460 0.005833499 -0.002155743 0.001222180 -0.000887124 0.001126859 0.006535030 -0.001192844 0.004037872 -0.006699510 -0.003324106 -0.011249752 0.002722864 -0.000594023 0.001130078 -0.005469630 0.001934957 -0.005448217 -0.002395841 -0.006970239 0.000959607 0.000576772 0.001279668 -0.000269663 0.007246658 0.000574203 -0.005354475 -0.001432496 0.004512764 0.004685831 -0.003517009 0.002257564 -0.000542532 0.007781574 0.001379491 -0.004032006 0.004989805 0.003647661 0.003586514 0.004125600 0.005481345 0.003563751 0.001920349 0.002683413 -0.005491173 0.003043839 -0.001213657 0.006076591 -0.002242079 -0.004534184 -0.004700760 -0.000962483 -0.005783090 0.001390099 -0.003294319 0.055294781 0.011668894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1109.31225463882 -1109.31234016000 -0.000085521183 -1109.31246496954 -0.000124809539 -1109.31246445066 0.000000518879 -1109.31246546957 -0.000001018912 -1109.31246571651 -0.000000246935 -1109.31246576612 -0.000000049617 -1109.31246576956 -0.000000003439 -1109.31246576999 -0.000000000427 -1109.31246577008 -0.000000000085 -1109.31246577008 -0.000000000004 -1109.31246577 11 1.103901751429e+03 -6.638203450973e+03 2.399726282253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306686. IVT= 271510 IEndB= 271510 NGot= 2818572288 MDV= 1952334243 LenX= 1952334243 LenY= 1952250858 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.800413 -18.778617 -18.749082 -18.736807 -14.044820 -14.034079 -10.046722 -10.001568 -9.994405 -9.959549 -9.954905 -9.954682 -9.942288 -9.923103 -9.915818 -9.914721 -9.914162 -9.914069 -9.913757 -9.913680 -9.912371 -9.910850 -9.890681 -9.887108 -1.006764 -0.970002 -0.951988 -0.925349 -0.871646 -0.859844 -0.785439 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1.210857 1.230715 1.236739 1.259291 1.276611 1.296197 1.312204 1.333181 1.338384 1.400185 1.426938 1.492716 1.511112 1.542049 1.651520 1.681742 1.729111 1.766970 22.307958 22.365539 22.413769 22.456118 22.512524 22.515165 22.545164 22.558851 22.582590 22.591540 22.615896 22.632200 22.646608 22.651581 22.658433 22.660993 22.671411 22.769886 31.498226 31.518239 41.500849 41.517298 41.539145 41.586680 29.116209 29.117292 29.117776 29.117491 22.045591 22.045000 15.958999 15.956119 15.955801 15.958102 15.957145 15.957157 15.958247 15.954955 15.959171 15.956265 15.954202 15.955721 15.956215 15.955929 15.957487 15.957118 15.956734 15.956762 2.404547 2.661074 2.375420 2.755685 2.024634 2.059466 1.503892 1.534217 1.533355 1.601718 1.517325 1.607003 1.630067 1.611134 1.432073 1.633430 1.548133 1.431412 1.561504 1.488844 1.539794 1.489081 1.413522 1.534791 1.177803 1.133675 1.183440 1.401773 1.255405 1.387180 1.421704 1.337170 1.331878 1.816463 1.497056 1.571533 1.206288 1.356882 1.476351 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80.072228 105.845740 105.847090 105.844710 105.841272 1.103901751429D+03 PT12483.900S 2017-08-26T22:40:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O N N 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 H H H -0.232950 -0.168270 -0.258140 -0.279587 -0.163125 -0.401179 -0.118847 -0.504119 -0.400612 -0.480018 -0.189437 0.174269 -0.081562 -0.082002 -0.711862 -0.719347 0.263818 -0.427318 0.484704 -0.401754 -0.402560 -0.230248 -0.230451 -0.236701 0.311155 0.269742 0.237610 0.236015 0.270427 0.246572 0.230903 0.271070 0.234067 0.187121 0.338525 0.221567 0.230585 0.210928 0.224619 0.239325 0.199149 0.227644 0.225064 0.240572 0.241236 0.233741 0.233545 0.236113 0.00000 -14.03408 -10.04672 -10.00157 -9.99441 -9.95955 -9.95490 -9.95468 -9.94229 -9.92310 -9.91582 -9.91472 -9.91416 -9.91407 -9.91376 -9.91368 -9.91237 -9.91085 -9.89068 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13251 0.85919 0.96949 0.86476 1.15261 1.19551 1.03050 0.41950 0.42945 0.22772 1.13258 0.85911 0.98242 0.85746 1.13892 1.15232 1.06417 0.26473 0.36035 0.37451 1.13242 0.85927 0.95259 0.89285 1.00700 1.23018 1.17218 0.22362 0.42301 0.40072 1.13250 0.85923 0.96893 0.86125 1.24184 1.10810 1.03806 0.43483 0.41497 0.25370 1.15927 0.83095 0.82559 0.70712 1.08445 1.02286 0.95138 0.31864 0.20797 0.06650 1.15910 0.83118 0.82044 0.71538 0.97329 1.15825 0.99365 0.15981 0.41939 0.15609 1.17436 0.81405 0.73772 0.58426 0.87129 0.80479 0.92734 0.05949 0.03827 0.08544 1.17427 0.81425 0.72268 0.66161 0.94865 0.89607 0.82601 0.24876 0.14100 0.05716 1.17433 0.81422 0.73307 0.65230 0.96512 0.92971 0.73481 0.18398 0.15449 0.04561 1.17428 0.81423 0.72313 0.64251 0.91047 0.85013 0.90320 0.18818 0.10262 0.17260 1.17433 0.81397 0.72814 0.63319 0.75955 0.88672 0.95809 -0.00219 0.05152 0.15926 1.17453 0.81398 0.78551 0.28438 0.79077 0.84251 0.85145 0.14254 0.09494 0.02696 1.17434 0.81415 0.72397 0.56309 0.86138 0.83527 0.91130 0.02175 0.03601 0.14490 1.17473 0.81390 0.80558 0.46799 0.86898 0.84209 0.73792 0.05543 0.16121 0.15893 1.17425 0.81430 0.72415 0.69616 0.90974 0.88617 0.90988 0.20194 0.17936 0.20736 1.17425 0.81430 0.72380 0.70323 0.86732 0.92338 0.91526 0.14235 0.22808 0.21622 1.17451 0.81433 0.80093 0.13834 0.81432 0.79693 0.86014 0.07509 0.13931 0.09340 1.17441 0.81409 0.74420 0.70224 0.82358 0.91849 0.85094 0.07094 0.20345 0.12045 1.17438 0.81398 0.75623 0.39026 0.88221 0.88878 0.81994 -0.12772 -0.13268 0.06017 1.17441 0.81405 0.75517 0.54830 0.90641 0.89178 0.80673 0.13959 0.17186 0.17375 1.17441 0.81404 0.75485 0.55228 0.89584 0.88977 0.81912 0.06709 0.18721 0.23218 1.17442 0.81415 0.75629 0.51733 0.89159 0.89494 0.81692 0.01348 0.13586 0.20985 1.17442 0.81415 0.75640 0.51646 0.90333 0.89182 0.80832 0.09263 0.11862 0.14779 1.17443 0.81417 0.75708 0.53094 0.91303 0.87497 0.81037 0.14695 0.02861 0.18061 0.50472 0.19912 0.50811 0.22955 0.51363 0.25490 0.51619 0.25540 0.50846 0.20028 0.51328 0.24906 0.51390 0.24687 0.51395 0.22798 0.51303 0.25724 0.50893 0.28126 0.48597 0.18120 0.51048 0.27071 0.51022 0.25843 0.50997 0.28293 0.51023 0.26821 0.51199 0.24994 0.50996 0.29038 0.51148 0.25344 0.51321 0.26069 0.51555 0.25023 0.51550 0.25006 0.51577 0.25532 0.51579 0.25570 0.51564 0.25331 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 47 48 O O O O N N 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 H H H -0.281230 -0.186580 -0.293840 -0.313418 -0.174725 -0.386590 -0.097006 -0.490443 -0.387638 -0.481346 -0.162570 0.192443 -0.086155 -0.086758 -0.703306 -0.708196 0.292684 -0.422792 0.474453 -0.382068 -0.386794 -0.224827 -0.223946 -0.231187 0.296161 0.262335 0.231467 0.228410 0.291259 0.237664 0.239227 0.258071 0.229728 0.209818 0.332835 0.218815 0.231353 0.207107 0.221561 0.238068 0.199654 0.235085 0.226095 0.234217 0.234435 0.228905 0.228513 0.231053 0.00000 -1.16093336e+00 -3.65428911e-01 6.72761418e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9508 -0.9288 1.7100 3.5347 -149.9452 -131.7144 -147.9223 -8.8012 12.0965 0.5091 -6.7512 11.4796 -4.7283 -8.8012 12.0965 0.5091 -352.6322 24.1683 -17.2936 -26.8166 -63.3867 4.6888 -8.9809 11.1570 -16.5301 29.9445 -13595.6095 -2588.8615 -1077.9098 -321.3170 347.9330 8.3052 -115.0282 -59.8605 -122.0665 -2609.2524 -2303.4859 -583.9890 -120.2660 -1.0037 26.2799 0 -1109.3124658 3.429E-9 6.254E-6 -5.0193859,8.5347759,-3.5153901,-6.5434437,8.9934289,0.3784882 C01 [X(C18H24N2O4)] -1.1609334 -0.3654289 0.6727614 @ 0.000003494 0.000000954 -0.000024583 -0.000007775 -0.000004274 0.000005671 -0.000013222 0.000012086 0.000015278 -0.000000161 0.000002034 0.000007034 -0.000009787 0.000001357 -0.000005065 0.000003627 0.000002533 0.000009505 -0.000003209 0.000009809 -0.000011141 0.000004425 -0.000005389 0.000007271 0.000002643 -0.000004240 0.000002399 -0.000000672 0.000004056 0.000000667 -0.000000382 0.000009607 -0.000005553 0.000003365 -0.000005065 0.000039679 -0.000003025 -0.000009173 0.000000167 0.000008278 0.000000098 -0.000001341 0.000007043 0.000005321 -0.000001599 -0.000001369 0.000000391 0.000003480 0.000003736 -0.000003441 -0.000017712 0.000016784 -0.000010188 -0.000021619 -0.000007617 -0.000006207 0.000002499 -0.000000236 0.000002380 -0.000004429 0.000003517 0.000002144 -0.000003873 0.000001026 0.000000950 -0.000004368 -0.000000810 0.000000856 -0.000006540 0.000001869 -0.000001944 -0.000001593 0.000000216 -0.000000536 0.000008172 -0.000002783 0.000000753 0.000004603 -0.000001515 -0.000000198 0.000000587 -0.000003149 -0.000000169 0.000001421 -0.000001095 0.000000105 0.000000832 -0.000001545 -0.000000631 0.000001595 -0.000002769 -0.000000789 0.000001904 0.000000200 -0.000000988 0.000000747 0.000002101 0.000001079 0.000002545 0.000000138 0.000000451 0.000004095 0.000000241 -0.000000547 -0.000000729 -0.000000238 -0.000000654 -0.000000195 0.000000154 -0.000001000 -0.000000265 -0.000000322 -0.000000229 -0.000000242 0.000002838 0.000000118 0.000000827 0.000001668 -0.000001138 0.000001412 -0.000001311 0.000000164 0.000001323 -0.000002382 0.000001270 0.000000160 -0.000002716 -0.000000419 0.000002158 0.000000594 -0.000000434 -0.000000439 -0.000000716 0.000000520 -0.000002682 0.000000546 -0.000000783 -0.000003221 -0.000000305 0.000000390 -0.000004459 0.000000605 -0.000000991 -0.000004386 308.20359999999977 AuxInfo=1/0/N:15,16,24,22,23,10,20,21,8,9,14,18,13,19,7,11,12,17,6,5,2,1,4,3/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,14.3,17.3,18.3,21.1,22.1,23.1/rA:48O1O1OO1NNCCCCCC3CC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s8s9;s6;s1s5s11;s11;s2s7;s13;s13;s3s4s6;s3;s18;s19;s19;s20;s21;s22s23;s7;s8;s8;s9;s9;s10;s10;s11;s13;s14;s6;s15;s15;s15;s16;s16;s16;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000124675 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H24N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.20359999999977 0 1 AuxInfo=1/0/N:15,16,24,22,23,10,20,21,8,9,14,18,13,19,7,11,12,17,6,5,2,1,4,3/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,14.3,17.3,18.3,21.1,22.1,23.1/rA:48O1O1OO1NNCCCCCC3CC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s8s9;s6;s1s5s11;s11;s2s7;s13;s13;s3s4s6;s3;s18;s19;s19;s20;s21;s22s23;s7;s8;s8;s9;s9;s10;s10;s11;s13;s14;s6;s15;s15;s15;s16;s16;s16;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1340.inp" -scrdir="/scratch/" chk=000124675-Freq.chk nprocshared=8 mem=21GB #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 000124675 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 16 16 16 16 14 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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 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| 0.000326 0.000066 0.101399 0.024996 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.537522e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2025.2629620555 288 672 288 89 89 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 48 48 48 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 0 0 308.20359999999977 AuxInfo=1/0/N:15,16,24,22,23,10,20,21,8,9,14,18,13,19,7,11,12,17,6,5,2,1,4,3/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,14.3,17.3,18.3,21.1,22.1,23.1/rA:48O1O1OO1NNCCCCCC3CC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s8s9;s6;s1s5s11;s11;s2s7;s13;s13;s3s4s6;s3;s18;s19;s19;s20;s21;s22s23;s7;s8;s8;s9;s9;s10;s10;s11;s13;s14;s6;s15;s15;s15;s16;s16;s16;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.543762 0.000000 4.799676 8.512161 0.000000 4.603949 7.291269 2.361523 0.000000 2.320951 3.547783 5.100198 3.818642 0.000000 2.974872 6.851614 2.274143 2.351792 3.435994 0.000000 2.807218 2.472194 6.097580 4.997624 1.491865 4.655801 0.000000 4.216578 2.921635 6.555103 5.130275 2.391913 5.466253 1.540978 0.000000 3.733354 4.183478 5.311644 3.435996 1.498586 3.917618 2.473792 2.456468 0.000000 4.677366 3.563986 6.524927 4.658848 2.398490 5.337068 2.424109 1.552554 1.550389 0.000000 2.450486 5.812589 3.677101 2.902280 2.512562 1.473375 3.897066 4.818554 3.028347 4.512720 0.000000 1.277515 4.449683 4.403333 3.651353 1.377591 2.443690 2.485748 3.659094 2.579899 3.749704 1.548749 0.000000 3.008476 6.397963 4.705244 4.252457 3.628421 2.503592 4.910879 6.018840 4.227100 5.672117 1.556603 2.551912 0.000000 3.302756 1.252295 7.364239 6.271131 2.467165 5.643368 1.539696 2.581295 3.408115 3.221417 4.629451 3.224240 5.238357 0.000000 4.451918 7.847024 4.759981 4.445454 4.916819 2.983556 6.301290 7.262028 5.205482 6.727459 2.556412 3.925267 1.544871 6.713461 0.000000 3.490375 5.746293 6.103433 5.243781 3.680520 3.859366 4.827102 5.933154 4.195966 5.455245 2.548266 2.992960 1.547019 4.741060 2.546337 0.000000 4.008712 7.427291 1.405562 1.264024 3.914238 1.375342 5.076689 5.530790 4.002022 5.315593 2.488716 3.321554 3.716096 6.294842 3.930621 4.968357 0.000000 6.088004 9.404597 1.502060 2.763297 6.040996 3.647501 6.948957 7.112173 5.988398 7.031065 4.928749 5.594508 6.062400 8.338112 6.014250 7.392169 2.447858 0.000000 7.055000 10.640003 2.426710 4.237771 7.338890 4.693605 8.174038 8.414602 7.425085 8.458890 6.100214 6.757630 7.071823 9.546492 6.919188 8.503361 3.716363 1.508468 0.000000 7.355703 10.871435 3.276121 5.162482 7.803261 5.438184 8.419566 8.652004 8.042077 8.932213 6.848795 7.246090 7.869780 9.812503 7.910120 9.293015 4.580676 2.540848 1.417524 0.000000 7.982921 11.748267 3.269768 5.029762 8.340666 5.383434 9.305275 9.603504 8.375655 9.518566 6.783253 7.661510 7.542878 10.619265 7.106693 9.014433 4.503211 2.540753 1.417751 2.443034 0.000000 8.491071 12.143558 4.503281 6.517269 9.125163 6.623336 9.713189 9.996005 9.426390 10.326386 8.069816 8.489194 8.969466 11.073107 8.924270 10.440106 5.869221 3.840804 2.458367 1.412602 2.824227 0.000000 9.040716 12.935742 4.498439 6.412275 9.589468 6.578218 10.491494 10.831411 9.712920 10.838355 8.014024 8.846946 8.683402 11.795126 8.219087 10.192349 5.808671 3.840484 2.458144 2.823689 1.412525 2.447532 0.000000 9.271522 13.119347 5.005664 7.053139 9.942846 7.124179 10.677127 11.009974 10.185792 11.204736 8.592177 9.219455 9.339605 12.004335 9.064802 10.854017 6.392243 4.349881 2.841422 2.448256 2.448652 1.414414 1.414640 0.000000 2.485217 3.073963 5.849897 5.172053 2.123238 4.582834 1.108967 2.239337 3.314648 3.388355 4.098819 2.609311 5.116143 2.142466 6.531156 5.262953 5.035777 6.733282 7.820350 7.906392 9.003873 9.133843 10.100375 10.160704 0.000000 4.990196 2.528854 7.626420 6.224676 3.327892 6.523888 2.193031 1.102172 3.414411 2.219533 5.820163 4.576679 6.923441 2.679216 8.220297 6.685653 6.627103 8.161266 9.437700 9.602498 10.655713 10.925439 11.863300 11.987700 2.792294 0.000000 4.467855 3.900233 6.097022 4.825431 2.868146 5.381833 2.182586 1.104072 2.893430 2.203503 5.026691 3.958518 6.382468 3.487433 7.548655 6.541967 5.233318 6.489564 7.737496 7.873385 8.992828 9.205979 10.181497 10.278634 2.441816 1.797233 0.000000 4.170411 4.540384 5.773083 3.796696 2.156499 4.179836 3.261382 3.372183 1.104946 2.210905 3.056654 2.961347 3.950395 3.821592 4.789583 3.658825 4.385311 6.507288 7.956129 8.709698 8.769711 10.080566 10.132422 10.727692 4.170686 4.195343 3.947559 0.000000 4.056419 5.167574 4.502126 2.464708 2.140422 3.489893 3.170862 3.006355 1.105499 2.220650 2.974148 2.881109 4.370305 4.346707 5.132732 4.675235 3.228803 5.014588 6.484725 7.154321 7.431660 8.553520 8.787080 9.286121 3.778072 4.048626 3.049720 1.793448 0.000000 5.588645 4.519248 6.724827 4.716498 3.321458 5.844055 3.394166 2.224296 2.206613 1.102206 5.180884 4.605826 6.431454 4.285339 7.337209 6.309738 5.570550 7.001574 8.450102 8.940676 9.508634 10.346485 10.841793 11.221575 4.242112 2.753184 2.470106 2.789400 2.431067 0.000000 5.134212 3.165396 7.447366 5.541670 2.924973 6.051759 2.848072 2.186548 2.194714 1.104716 5.026023 4.251095 5.961837 3.097652 7.040404 5.452768 6.176924 8.029407 9.467883 9.979203 10.482749 11.370451 11.815526 12.221840 3.925099 2.431397 3.086618 2.392642 3.080821 1.785347 0.000000 3.352296 5.951899 3.915643 2.477563 2.605582 2.076426 4.093684 4.714785 2.524188 4.074494 1.102635 2.201838 2.184013 4.875754 2.782302 2.814924 2.553998 4.934850 6.249097 7.125132 6.894118 8.406091 8.210687 8.890064 4.522213 5.734639 4.945989 2.343208 2.352783 4.599595 4.570790 0.000000 2.695164 6.551644 4.840864 4.858075 4.018945 2.730082 5.098016 6.372152 4.912126 6.276320 2.160356 2.742225 1.109615 5.355520 2.181775 2.163350 4.087036 6.299071 7.144707 7.800556 7.631891 8.808179 8.658772 9.202548 5.089081 7.234587 6.694548 4.797074 5.077426 7.102660 6.593393 3.075463 0.000000 2.851162 2.070574 7.317783 6.399585 2.668477 5.395571 2.239477 3.547068 3.804213 4.000742 4.297510 2.971709 4.601237 1.116909 6.111642 4.002757 6.261086 8.442645 9.596120 9.910118 10.581610 11.125434 11.728518 11.979839 2.621689 3.779429 4.386725 4.024413 4.727556 5.099234 3.852814 4.698443 4.604804 0.000000 2.933006 7.230082 2.382052 3.233298 4.026063 1.021993 5.077539 6.039995 4.752527 6.108001 2.158588 2.845827 2.762916 5.989586 3.246227 4.212721 2.067873 3.876951 4.640019 5.233762 5.294816 6.292167 6.342986 6.785549 4.807017 7.054662 5.923841 5.059593 4.400287 6.677513 6.813588 2.994598 2.574478 5.639100 0.000000 5.090146 8.423196 5.710654 5.547234 5.765579 3.973041 7.085186 8.138512 6.135450 7.621313 3.518193 4.733526 2.189808 7.317816 1.105254 2.802357 4.985768 6.990277 7.786398 8.760373 7.866874 9.688250 8.886867 9.747481 7.301319 9.047314 8.493599 5.645101 6.160699 8.285632 7.836925 3.810906 2.511809 6.591316 4.060850 0.000000 4.677816 8.456746 4.002356 4.137646 5.301437 2.631232 6.673781 7.593982 5.604275 7.148961 2.793877 4.229885 2.207639 7.273162 1.104065 3.519356 3.437733 5.244061 6.006797 7.022039 6.099403 7.966371 7.164671 8.031482 6.772274 8.608353 7.727073 5.349694 5.335988 7.682558 7.605256 3.099965 2.559304 6.733065 2.746592 1.788531 0.000000 5.051089 7.975083 5.042688 4.278069 5.017831 3.409374 6.473910 7.249508 4.985503 6.493087 2.851037 4.279425 2.197896 6.914609 1.107086 2.793226 4.070461 6.117973 7.145270 8.244662 7.300451 9.319822 8.494231 9.433292 6.859317 8.209929 7.562263 4.410513 4.871626 6.996206 6.759974 2.627315 3.107781 6.418478 3.928814 1.787080 1.786603 0.000000 4.304280 6.506253 6.888106 6.198619 4.750638 4.680518 5.816636 6.972711 5.282816 6.503075 3.511376 4.004061 2.188727 5.564330 2.760102 1.104683 5.845735 8.218393 9.243287 10.054760 9.643697 11.132938 10.762334 11.461153 6.209713 7.673546 7.612712 4.684771 5.765748 7.365573 6.417826 3.813460 2.525565 4.707440 4.896421 2.559615 3.791212 3.085477 0.000000 2.962156 4.773438 6.448236 5.582465 3.206094 4.182521 4.097172 5.317969 3.975700 5.034257 2.825681 2.652195 2.209992 3.787212 3.518162 1.104545 5.311102 7.745003 8.872760 9.529526 9.522255 10.698067 10.691469 11.236235 4.527110 5.963764 6.013808 3.589090 4.644391 6.001463 4.959293 3.219162 2.495231 2.958042 4.475874 3.798064 4.384808 3.832496 1.782772 0.000000 4.162394 5.805365 6.322820 5.079895 3.716755 4.184586 4.946114 5.813443 3.826403 5.061166 2.808628 3.369621 2.202929 4.909797 2.835099 1.107703 5.066176 7.471923 8.692036 9.573921 9.187861 10.781298 10.439224 11.178119 5.570773 6.563693 6.462353 3.051863 4.314703 5.816635 4.976450 2.624510 3.096938 4.350761 4.752693 3.210301 3.842550 2.629697 1.784635 1.795266 0.000000 6.589913 9.725492 2.121653 2.599940 6.284243 3.927437 7.322790 7.393660 5.997888 7.080602 5.060011 5.919232 6.144095 8.683851 5.900596 7.408571 2.644699 1.104095 2.185290 3.426737 2.718974 4.609678 4.109664 4.883253 7.263713 8.459581 6.839097 6.377034 4.968584 6.959430 8.034403 4.849314 6.546577 8.793258 4.345512 6.885872 5.160231 5.818680 8.218042 7.872591 7.345967 0.000000 6.021833 8.943474 2.119688 2.785339 5.752258 3.973622 6.486079 6.475733 5.653396 6.498428 5.117401 5.515486 6.429224 7.953262 6.599835 7.649539 2.734883 1.104807 2.182131 2.710104 3.427838 4.102236 4.608664 4.878898 6.252401 7.478617 5.739962 6.316361 4.662370 6.388479 7.551192 5.084333 6.680307 8.193454 4.279578 7.627212 5.949880 6.674061 8.563610 7.871650 7.693732 1.791927 0.000000 6.902751 10.167387 3.366512 5.032763 7.287471 5.341865 7.742910 7.915499 7.579102 8.333106 6.667763 6.839413 7.808611 9.160867 8.056544 9.155481 4.507524 2.744934 2.177786 1.096751 3.436790 2.177922 3.920437 3.441564 7.172648 8.811859 7.078049 8.350765 6.735662 8.344355 9.398439 6.970361 7.722017 9.337962 5.165573 8.952374 7.266279 8.404154 9.982024 9.271114 9.444969 3.747866 2.500102 0.000000 8.047311 11.774363 3.355932 4.787846 8.278445 5.243019 9.373438 9.671045 8.196199 9.416379 6.548176 7.602173 7.213240 10.640851 6.593556 8.646991 4.366880 2.744485 2.177873 3.436681 1.096756 3.920983 2.178292 3.442187 9.189109 10.750444 9.146368 8.461748 7.249694 9.394012 10.326832 6.544787 7.417392 10.567217 5.275892 7.331675 5.593891 6.674569 9.233859 9.258540 8.737458 2.512342 3.751973 4.342258 0.000000 8.923037 12.464995 5.318106 7.308060 9.635598 7.343351 10.080211 10.351335 10.018381 10.821175 8.764197 9.028988 9.688792 11.431833 9.758839 11.137021 6.649929 4.716982 3.449007 2.177531 3.919825 1.095601 3.441214 2.179995 9.412791 11.218879 9.513210 10.745202 9.185654 10.850956 11.876624 9.160127 9.453773 11.515874 6.954209 10.514771 8.828533 10.206050 11.841803 11.311317 11.526182 5.559014 4.803275 2.506649 5.016580 0.000000 9.836346 13.808888 5.311392 7.141593 10.406394 7.271697 11.382363 11.750255 10.493819 11.677165 8.673531 9.620481 9.215115 12.650445 8.589249 10.722457 6.555383 4.716781 3.448912 3.919321 2.177440 3.441095 1.095637 2.180045 11.028940 12.800015 11.140281 10.832041 9.569698 11.678763 12.625267 8.840348 9.206266 12.534652 7.036574 9.172516 7.510533 8.834715 11.217598 11.301078 10.953329 4.812456 5.559632 5.016070 2.507184 4.347712 0.000000 10.210368 14.112688 6.063771 8.143911 10.979169 8.133778 11.684460 12.040939 11.261543 12.275540 9.605955 10.222407 10.291525 12.994786 9.986472 11.819232 7.457463 5.445694 3.937233 3.441718 3.441977 2.180860 2.181010 1.095813 11.126472 13.003765 11.297154 11.805800 10.372527 12.298977 13.294033 9.938710 10.099397 12.949431 7.734808 10.611826 8.932936 10.389672 12.385764 12.203263 12.179257 5.959283 5.954831 4.347205 4.347738 2.512484 2.512361 0.000000 C18H24N2O4 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 0 0 308.20359999999977 AuxInfo=1/0/N:15,16,24,22,23,10,20,21,8,9,14,18,13,19,7,11,12,17,6,5,2,1,4,3/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,14.3,17.3,18.3,21.1,22.1,23.1/rA:48O1O1OO1NNCCCCCC3CC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s8s9;s6;s1s5s11;s11;s2s7;s13;s13;s3s4s6;s3;s18;s19;s19;s20;s21;s22s23;s7;s8;s8;s9;s9;s10;s10;s11;s13;s14;s6;s15;s15;s15;s16;s16;s16;s18;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4055199 0.0964756 0.0866872 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= 94104 LenC2= 15041 LenP2D= 45827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.13D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 270 270 271 272 273 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1108.79368632896 -1108.56698867808 0.226697650889 -1109.13416579356 -0.567177115488 -1109.19652010139 -0.062354307822 -1109.29586767162 -0.099347570233 -1109.30969067892 -0.013823007298 -1109.31219007562 -0.002499396703 -1109.31238534869 -0.000195273069 -1109.31243199391 -0.000046645220 -1109.31243801442 -0.000006020510 -1109.31243495214 0.000003062273 -1109.31243877068 -0.000003818534 -1109.31243874960 0.000000021076 -1109.31243881877 -0.000000069165 -1109.31243882468 -0.000000005912 -1109.31243882534 -0.000000000661 -1109.31243882544 -0.000000000098 -1109.31243882543 0.000000000009 -1109.31243883 18 1.103901926728e+03 -6.638203926772e+03 2.399726599162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878307166. IVT= 271990 IEndB= 271990 NGot= 2818572288 MDV= 1952333763 LenX= 1952333763 LenY= 1952250378 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= 41616 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 2818571516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049337. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 3.47D+02 7.43D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.26D+02 2.31D+00. 144 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 3.10D-01 5.11D-02. 144 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 1.20D-04 9.34D-04. 91 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 1.55D-08 1.45D-05. 7 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 1.17D-12 1.10D-07. 2 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 5.72D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 676 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.688 13.468 203.032 -14.215 7.059 175.882 415.561 39.623 334.996 -44.748 13.119 355.495 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3760.700S 2017-08-26T22:48:49.000+02:00 -18.80041 -18.77861 -18.74907 -18.73680 -14.04480 -14.03409 -10.04672 -10.00156 -9.99440 -9.95955 -9.95492 -9.95468 -9.94229 -9.92310 -9.91583 -9.91471 -9.91415 -9.91406 -9.91375 -9.91367 -9.91238 -9.91085 -9.89069 -9.88711 -1.00676 -0.97000 -0.95198 -0.92535 -0.87164 -0.85985 -0.78542 -0.74347 -0.72959 -0.70927 -0.69840 -0.68187 -0.65821 -0.62800 -0.61925 -0.60522 -0.56737 -0.55420 -0.55317 -0.53771 -0.52976 -0.52119 -0.49617 -0.49052 -0.47019 -0.46678 -0.45882 -0.44313 -0.43528 -0.41874 -0.41561 -0.40772 -0.40475 -0.39704 -0.39638 -0.38772 -0.38060 -0.37965 -0.37513 -0.37267 -0.36869 -0.35641 -0.35378 -0.34803 -0.34125 -0.33382 -0.33190 -0.33036 -0.32319 -0.32134 -0.31955 -0.30665 -0.30502 -0.30304 -0.30107 -0.30051 -0.29130 -0.25185 -0.23990 -0.23429 -0.23338 -0.23244 -0.22600 -0.20401 -0.20104 -0.08640 -0.05418 -0.04507 -0.03746 -0.00866 0.05272 0.06324 0.07202 0.07256 0.07883 0.08583 0.09022 0.09265 0.09501 0.10174 0.10516 0.10766 0.11768 0.12165 0.12535 0.12984 0.13284 0.13345 0.14062 0.14265 0.14678 0.14952 0.15180 0.15646 0.15919 0.16318 0.16726 0.17249 0.17589 0.18249 0.18869 0.19140 0.19597 0.20082 0.20744 0.21406 0.21462 0.21596 0.22413 0.23129 0.24167 0.24310 0.24644 0.25562 0.26012 0.26568 0.27024 0.27236 0.27900 0.28045 0.28551 0.28625 0.29468 0.30058 0.30408 0.30870 0.31719 0.32392 0.32794 0.33585 0.33651 0.34315 0.34990 0.35133 0.35804 0.36313 0.36516 0.36834 0.37692 0.38312 0.38721 0.39512 0.39993 0.40176 0.40556 0.41108 0.41896 0.42660 0.43015 0.43905 0.44018 0.44990 0.45292 0.46049 0.46831 0.47580 0.47705 0.48381 0.48621 0.49928 0.49985 0.50185 0.50933 0.51889 0.53512 0.56319 0.57515 0.60259 0.60874 0.61133 0.61555 0.62162 0.62915 0.64241 0.65811 0.66539 0.67698 0.71591 0.72630 0.73423 0.73596 0.74547 0.77411 0.78483 0.79396 0.79994 0.81525 0.82291 0.83791 0.85363 0.85984 0.86434 0.87502 0.87661 0.90478 0.90649 0.91317 0.91585 0.93993 0.95043 0.97606 0.97937 0.99384 1.00545 1.01104 1.01757 1.02416 1.02889 1.03969 1.07407 1.07636 1.08689 1.09268 1.10034 1.11203 1.12170 1.13017 1.15007 1.15688 1.16269 1.16998 1.18900 1.21085 1.23071 1.23672 1.25929 1.27661 1.29620 1.31220 1.33318 1.33840 1.40019 1.42692 1.49270 1.51111 1.54203 1.65151 1.68173 1.72912 1.76698 22.30797 22.36554 22.41378 22.45612 22.51253 22.51517 22.54518 22.55885 22.58259 22.59155 22.61590 22.63219 22.64661 22.65159 22.65843 22.66101 22.67140 22.76990 31.49822 31.51825 41.50085 41.51730 41.53915 41.58669 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 47 48 O O O O N N 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 H H H -0.281214 -0.186570 -0.293866 -0.313409 -0.174593 -0.386520 -0.097092 -0.490303 -0.387732 -0.481479 -0.163095 0.192580 -0.086160 -0.086832 -0.703202 -0.708065 0.292580 -0.422671 0.474460 -0.382101 -0.386775 -0.224811 -0.223963 -0.231180 0.296167 0.262313 0.231475 0.228414 0.291287 0.237709 0.239268 0.258225 0.229748 0.209843 0.332871 0.218797 0.231335 0.207097 0.221540 0.238017 0.199668 0.235027 0.226096 0.234238 0.234420 0.228898 0.228509 0.231051 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 O O O O N N C C C C C C C C C C C C C C C C C C -0.281214 -0.186570 -0.293866 -0.313409 -0.174593 -0.053649 0.199074 0.003485 0.131969 -0.004502 0.095130 0.192580 0.143588 0.123011 -0.045973 -0.048840 0.292580 0.038452 0.474460 -0.147863 -0.152355 0.004087 0.004546 -0.000129 0.00000 1.14941721e+00 2.58557652e-01 7.39220792e-01 2.76688025e+02 1.34675180e+01 2.03031645e+02 -1.42145231e+01 7.05866930e+00 1.75882209e+02 -22.7293 -10.8544 -5.2898 -3.1070 -0.0009 -0.0008 -0.0006 8.4356 22.6236 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.7390 -10.3674 22.4275 23.0506 36.6316 45.5421 54.3276 58.7055 71.8967 80.9954 100.6666 120.5056 142.9475 162.7266 169.2120 181.1989 184.4747 208.7366 223.2794 231.8426 255.8435 290.0873 295.6925 299.5071 317.2282 337.5869 396.2229 403.1344 406.2962 414.9688 476.2140 496.2135 547.5437 556.5920 572.0748 590.0007 617.0183 653.5766 678.3676 695.4705 703.0633 709.0724 724.2814 758.7269 783.9971 820.7737 834.9809 848.0005 853.3022 867.8776 885.1513 896.9947 920.2800 923.8092 930.8179 936.7724 948.2976 955.5217 969.4334 972.6099 977.2975 991.2256 994.5488 997.8749 1007.9608 1026.6330 1073.6999 1087.9863 1099.2964 1106.3844 1132.1982 1140.3950 1151.6084 1170.4833 1173.1674 1174.5914 1182.2239 1186.7659 1191.2086 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