Gaussian 09 GINC-KIMIK2029 CBGUSER 000121415 EM64L-G09RevD.01 28-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 278.26369999999986 0 1 AuxInfo=1/0/N:21,9,18,19,7,8,17,14,15,16,10,4,5,6,20,12,13,11,3,2,1/E:(3,4)(5,6)(8,9)(12,13)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3/rA:44SONCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s2s10;s11;s1s11;s12;s12;s13;s16;s14;s15;s1s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18408.inp" -scrdir="/scratch/" chk=000121415.chk nprocshared=4 mem=7GB #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 000121415 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 32 16 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 31.9720718 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 13 20 11 36 4 5 6 7 22 23 8 24 25 10 26 27 9 28 29 9 30 31 32 33 11 34 35 12 13 14 15 16 18 37 19 38 17 39 20 40 21 41 21 42 43 44 1.6814 1.7123 1.4387 0.9719 1.4696 1.4696 1.4628 1.5295 1.0979 1.0929 1.5296 1.0969 1.098 1.5378 1.0969 1.0945 1.5245 1.096 1.0976 1.5243 1.0975 1.0959 1.0956 1.097 1.5576 1.0966 1.0956 1.5341 1.5443 1.3742 1.3742 1.3381 1.3948 1.0828 1.3948 1.0849 1.4248 1.0821 1.3774 1.0824 1.3948 1.0861 1.3949 1.0861 1.0809 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 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 13 11 4 4 5 3 3 3 7 7 22 3 3 3 8 8 24 3 3 3 10 10 26 4 4 4 9 9 28 5 5 5 9 9 30 7 7 7 8 8 32 6 6 6 11 11 34 2 2 2 10 10 12 11 11 14 1 1 11 12 12 18 12 12 19 13 13 17 16 16 20 14 14 21 15 15 21 1 1 17 18 18 19 1 2 3 3 3 4 4 4 4 4 4 5 5 5 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 20 36 5 6 6 7 22 23 22 23 23 8 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 11 34 35 34 35 35 10 12 13 12 13 13 14 15 15 11 16 16 18 37 37 19 38 38 17 39 39 20 40 40 21 41 41 21 42 42 17 43 43 19 44 44 89.8741 109.1328 111.195 110.4654 110.4753 111.139 111.1128 112.1225 109.7474 104.74 107.7367 111.1534 109.8593 110.8592 108.0143 109.5547 107.2805 110.8438 110.0971 108.5595 110.4667 109.8179 106.9583 111.3426 109.7911 109.6186 109.6307 109.4131 106.9418 111.3215 109.5556 109.7427 109.4534 109.714 106.9522 110.4569 110.1005 109.4925 110.1035 109.4975 107.1255 113.9433 109.023 109.1492 104.5754 113.5718 106.1096 105.8802 110.3326 105.1688 110.9597 113.989 110.2394 118.4652 118.4687 123.0661 117.5553 116.1415 126.3033 118.4711 123.9678 117.5398 118.4574 123.0557 118.4775 109.8778 126.0262 124.0953 112.0621 124.5827 123.3551 119.9981 120.0329 119.9679 120.0084 120.0189 119.9721 112.0446 120.3322 127.6233 119.999 119.9972 120.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 13 13 36 36 36 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 34 34 34 35 35 35 2 2 10 10 13 13 2 2 10 10 12 12 11 11 15 15 11 11 14 14 1 1 11 11 12 12 37 37 12 12 38 38 13 13 39 39 16 16 40 40 14 14 41 41 15 15 42 42 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 13 13 20 20 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 11 16 17 43 10 12 13 7 22 23 7 22 23 8 24 25 8 24 25 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 9 30 31 9 30 31 9 30 31 11 34 35 11 34 35 11 34 35 8 32 33 8 32 33 8 32 33 7 32 33 7 32 33 7 32 33 2 12 13 2 12 13 2 12 13 14 15 14 15 14 15 1 16 1 16 1 16 18 37 18 37 19 38 19 38 17 39 17 39 21 41 21 41 21 42 21 42 20 40 20 40 1 43 1 43 19 44 19 44 18 44 18 44 -179.9746 -0.0089 0.0086 -179.9727 -76.6796 43.4552 162.3178 58.9486 -63.5727 175.798 -178.0149 59.4638 -61.1655 -58.9656 -178.4591 63.1415 178.0036 58.5101 -59.8894 61.8253 -60.703 -177.477 -174.7203 62.7513 -54.0227 -55.7946 -177.3916 65.4117 67.5125 -54.0845 -171.2812 -177.0746 61.3284 -55.8684 55.8124 -65.3885 177.4675 176.4005 55.1997 -61.9443 -67.0489 171.7503 54.6063 179.5354 -64.0828 51.4112 -58.1513 58.2304 173.7244 59.5865 175.9683 -68.5378 52.3208 174.1345 -68.3385 174.011 -64.1753 53.3517 -69.0055 52.8082 170.3352 -52.3173 -174.1291 68.3391 68.9432 -52.8687 -170.4005 -173.9891 64.199 -53.3328 59.603 -60.1214 174.7132 -59.3412 -179.0655 55.769 -174.571 65.7046 -59.4608 -154.2768 25.6978 -37.2485 142.7261 89.9988 -90.0266 151.0364 -28.9255 35.5085 -144.4534 -90.0386 89.9996 179.9863 -1.7401 0.0129 178.2865 -179.9841 1.1495 -0.0107 -178.8772 0.0066 179.6961 179.9689 -0.3416 -0.0102 179.601 -178.3955 1.2157 0.0059 -179.7279 178.925 -0.8087 0.0002 179.9169 -179.6965 0.2202 -0.0066 179.9729 -179.9245 0.0551 0.0059 179.8574 -179.6056 0.246 -0.0037 -179.8552 179.7302 -0.1214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 15576 NPrTT= 77537 LenC2= 13652 LenP2D= 42686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.93D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00097 0.00312 0.00485 0.00564 0.00638 0.00662 0.00901 0.01024 0.01331 0.01631 0.01860 0.01974 0.02094 0.02154 0.02157 0.02159 0.02165 0.02193 0.02213 0.02287 0.02296 0.02315 0.02377 0.02407 0.02688 0.03168 0.03819 0.04095 0.04361 0.04473 0.04556 0.04786 0.04980 0.05082 0.05328 0.05532 0.05648 0.05933 0.06141 0.06743 0.07267 0.07925 0.08020 0.08061 0.08547 0.08621 0.09038 0.09215 0.09301 0.09311 0.09676 0.11985 0.12297 0.12433 0.12854 0.14153 0.14805 0.15724 0.15917 0.15961 0.15997 0.15999 0.16002 0.16014 0.16064 0.16222 0.17562 0.18276 0.18853 0.21008 0.21832 0.22008 0.22045 0.22248 0.23061 0.23563 0.23938 0.25327 0.26282 0.27394 0.28185 0.28603 0.28987 0.29033 0.29212 0.29606 0.30842 0.32258 0.33618 0.33912 0.33915 0.33957 0.33972 0.34005 0.34030 0.34101 0.34139 0.34167 0.34212 0.34264 0.34459 0.34523 0.34727 0.35039 0.35268 0.35278 0.35333 0.35486 0.35539 0.35729 0.35866 0.35890 0.36306 0.39125 0.40109 0.42319 0.42662 0.44334 0.46235 0.47430 0.47717 0.50021 0.50637 0.53194 0.55134 RFO step: Lambda=-2.12500664D-08. 1 2 0.00065096 0.00000024 0.00000016 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 D124 D125 D126 D127 3.42220 3.39610 2.81945 1.87327 2.81067 2.81093 2.80541 2.91504 2.12377 2.08647 2.91340 2.09123 2.12352 2.92103 2.12073 2.09209 2.91977 2.09212 2.09242 2.92022 2.09240 2.09211 2.09087 2.09769 2.94342 2.08683 2.09000 2.92573 2.87731 2.67862 2.68279 2.61606 2.67255 2.07024 2.66543 2.06965 2.73165 2.06132 2.61540 2.06540 2.66928 2.07089 2.67391 2.07110 2.05712 2.07078 1.57405 1.87694 1.93932 1.96643 1.94137 1.94128 1.93079 1.89891 1.90601 1.91293 1.87261 1.94217 1.88751 1.93725 1.92239 1.90138 1.87189 1.96049 1.94363 1.86674 1.90811 1.91042 1.87178 1.93644 1.90703 1.89705 1.93273 1.91099 1.87834 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-0.00007 -0.00007 0.00007 0.00006 0.00008 0.00008 0.00006 0.00008 0.00007 0.00004 0.00003 0.00007 0.00003 0.00002 0.00005 0.00001 0.00001 0.00003 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00025 -0.00034 -0.00031 -0.00020 -0.00029 -0.00026 -0.00021 -0.00030 -0.00027 -0.00012 -0.00009 -0.00011 -0.00008 -0.00005 -0.00006 -0.00009 -0.00006 -0.00008 0.00006 0.00004 0.00004 0.00008 0.00006 0.00006 0.00008 0.00006 0.00005 -0.00022 -0.00012 -0.00022 -0.00016 -0.00005 -0.00015 -0.00016 -0.00005 -0.00015 0.00034 0.00016 0.00026 0.00008 0.00033 0.00015 0.00016 0.00053 0.00017 0.00053 0.00013 0.00050 -0.00011 -0.00011 0.00007 0.00006 0.00011 0.00015 -0.00005 -0.00002 0.00029 0.00012 -0.00005 -0.00022 -0.00007 -0.00002 -0.00007 -0.00002 0.00005 0.00001 0.00001 -0.00002 -0.00004 -0.00013 0.00014 0.00005 -0.00023 -0.00009 -0.00014 0.00000 0.00006 0.00005 0.00001 0.00000 -0.00005 -0.00004 -0.00001 0.00000 0.00002 -0.00012 0.00002 0.00003 -0.00005 -0.00005 -0.00003 0.00000 0.00002 0.00001 0.00002 0.00000 0.00002 0.00006 -0.00004 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00007 0.00003 -0.00004 0.00010 0.00002 0.00003 -0.00001 -0.00005 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00005 0.00004 0.00002 -0.00002 0.00017 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00003 0.00004 0.00007 -0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00002 -0.00008 0.00003 0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00007 0.00005 -0.00002 0.00003 -0.00001 -0.00005 -0.00009 0.00000 0.00010 0.00005 -0.00001 -0.00003 -0.00009 0.00004 -0.00004 0.00009 0.00005 0.00015 -0.00008 -0.00006 0.00006 -0.00005 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00001 0.00012 -0.00013 0.00000 -0.00004 0.00004 0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00016 -0.00016 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-0.00019 -0.00005 -0.00018 -0.00003 0.00005 0.00005 0.00004 0.00004 -0.00005 -0.00005 -0.00006 -0.00006 3.42222 3.39598 2.81947 1.87329 2.81062 2.81088 2.80538 2.91504 2.12379 2.08648 2.91342 2.09123 2.12354 2.92109 2.12069 2.09208 2.91976 2.09213 2.09241 2.92020 2.09239 2.09211 2.09088 2.09767 2.94341 2.08680 2.09000 2.92580 2.87735 2.67858 2.68289 2.61608 2.67257 2.07023 2.66538 2.06967 2.73166 2.06133 2.61542 2.06539 2.66924 2.07089 2.67394 2.07110 2.05712 2.07078 1.57410 1.87698 1.93934 1.96641 1.94154 1.94131 1.93079 1.89893 1.90599 1.91292 1.87258 1.94214 1.88756 1.93731 1.92237 1.90135 1.87187 1.96047 1.94366 1.86676 1.90804 1.91045 1.87178 1.93646 1.90701 1.89707 1.93271 1.91097 1.87836 1.93173 1.89764 1.90888 1.91155 1.93344 1.87951 1.91780 1.92992 1.90940 1.93023 1.90881 1.86688 1.98845 1.93081 1.89797 1.85442 1.92086 1.86751 1.89841 1.90433 1.81095 1.99309 1.91719 1.93068 2.14855 2.06113 2.07297 2.10385 1.93705 2.24201 2.10249 2.10448 2.07621 2.10788 2.07242 2.10281 1.98507 2.12037 2.17774 1.98161 2.15587 2.14570 2.10119 2.08683 2.09516 2.09694 2.09138 2.09484 1.94693 2.07476 2.26148 2.08489 2.09854 2.09975 -3.11422 0.00422 -0.00600 -3.14079 -1.24625 0.93822 2.99668 1.02058 -1.10091 3.12940 -3.07039 1.09130 -0.96157 -1.02692 -3.14055 1.09374 3.05025 0.93663 -1.11228 1.14477 -1.00210 -3.04199 -2.94739 1.18893 -0.85097 -0.98320 -3.11901 1.11898 1.15268 -0.98312 -3.02832 -3.08378 1.06360 -0.98160 0.99223 -1.10812 3.12712 3.08535 0.98500 -1.06295 -1.14926 3.03358 0.98563 2.80511 -1.39041 0.65574 -1.31131 0.77636 2.82251 0.73420 2.82187 -1.41516 0.94090 3.07654 -1.15490 3.06170 -1.08584 0.96591 -1.15303 0.98262 3.03437 -0.94383 -3.07929 1.15232 1.14820 -0.98726 -3.03884 -3.06430 1.08343 -0.96815 1.01180 -1.11970 2.98295 -1.11855 3.03314 0.85261 -3.13453 1.01715 -1.16338 -2.48199 0.69527 -0.35373 2.82352 1.81962 -1.28631 -3.03825 0.13096 1.21787 -1.89610 -0.99814 2.17107 -3.10813 0.03184 -0.00243 3.13754 3.11195 -0.01628 0.00444 -3.12379 -0.00153 3.13741 3.11459 -0.02965 -0.00106 3.14038 -3.14106 0.00039 -0.00295 -3.13746 3.12504 -0.00946 -0.00316 3.13863 3.14119 -0.00021 0.00634 3.14022 -3.13544 -0.00157 0.00259 3.14019 -3.13885 -0.00125 -0.00060 -3.13819 3.13389 -0.00370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.002772 0.000651 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.540478e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 13 20 11 36 4 5 6 7 22 23 8 24 25 10 26 27 9 28 29 9 30 31 32 33 11 34 35 12 13 14 15 16 18 37 19 38 17 39 20 40 21 41 21 42 43 44 1.8109 1.7971 1.492 0.9913 1.4873 1.4875 1.4846 1.5426 1.1239 1.1041 1.5417 1.1066 1.1237 1.5457 1.1222 1.1071 1.5451 1.1071 1.1073 1.5453 1.1072 1.1071 1.1064 1.11 1.5576 1.1043 1.106 1.5482 1.5226 1.4175 1.4197 1.3844 1.4143 1.0955 1.4105 1.0952 1.4455 1.0908 1.384 1.093 1.4125 1.0959 1.415 1.096 1.0886 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 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 13 11 4 4 5 3 3 3 7 7 22 3 3 3 8 8 24 3 3 3 10 10 26 4 4 4 9 9 28 5 5 5 9 9 30 7 7 7 8 8 32 6 6 6 11 11 34 2 2 2 10 10 12 11 11 14 1 1 11 12 12 18 12 12 19 13 13 17 16 16 20 14 14 21 15 15 21 1 1 17 18 18 19 1 2 3 3 3 4 4 4 4 4 4 5 5 5 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 20 36 5 6 6 7 22 23 22 23 23 8 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 11 34 35 34 35 35 10 12 13 12 13 13 14 15 15 11 16 16 18 37 37 19 38 38 17 39 39 20 40 40 21 41 41 21 42 42 17 43 43 19 44 44 90.1864 107.5409 111.1147 112.668 111.2326 111.2269 110.6258 108.7994 109.2066 109.6025 107.2925 111.2783 108.1465 110.9961 110.1449 108.9411 107.2514 112.3275 111.3616 106.9565 109.3267 109.4589 107.245 110.9498 109.2648 108.6927 110.737 109.4919 107.6211 110.6789 108.727 109.372 109.524 110.7788 107.6867 109.8801 110.5802 109.3977 110.5957 109.365 106.9647 113.9325 110.6325 108.7456 106.2449 110.0539 107.0014 108.7726 109.1153 103.7576 114.1982 109.8421 110.6172 123.0944 118.0989 118.7756 120.5384 110.9878 128.4584 120.462 120.5788 118.9592 120.7708 118.7426 120.4821 113.7356 121.4818 124.7824 113.5378 123.5249 122.9372 120.3892 119.5686 120.0422 120.1463 119.8264 120.0261 111.5509 118.8656 129.5821 119.4557 120.2368 120.3072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 13 13 36 36 36 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 34 34 34 35 35 35 2 2 10 10 13 13 2 2 10 10 12 12 11 11 15 15 11 11 14 14 1 1 11 11 12 12 37 37 12 12 38 38 13 13 39 39 16 16 40 40 14 14 41 41 15 15 42 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 13 13 20 20 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 11 16 17 43 10 12 13 7 22 23 7 22 23 8 24 25 8 24 25 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 9 30 31 9 30 31 9 30 31 11 34 35 11 34 35 11 34 35 8 32 33 8 32 33 8 32 33 7 32 33 7 32 33 7 32 33 2 12 13 2 12 13 2 12 13 14 15 14 15 14 15 1 16 1 16 1 16 18 37 18 37 19 38 19 38 17 39 17 39 21 41 21 41 21 42 21 42 20 40 20 40 1 43 1 43 19 44 19 44 18 44 18 -178.4316 0.262 -0.3613 -179.9647 -71.3487 53.8202 171.7594 58.4755 -63.0774 179.3005 -175.9331 62.514 -55.1081 -58.8369 -179.9398 62.6687 174.7752 53.6723 -63.7193 65.5524 -57.4587 -174.3339 -168.9201 68.0688 -48.8064 -56.3396 -178.7136 64.1064 66.0374 -56.3366 -173.5166 -176.6914 60.9345 -56.2454 56.8505 -63.4903 179.1714 176.7762 56.4354 -60.9029 -65.8455 173.8137 56.4754 160.7192 -79.6677 37.5721 -75.1331 44.48 161.7198 42.0675 161.6806 -81.0796 53.9164 176.2832 -66.1591 175.431 -62.2022 55.3555 -66.0545 56.3123 173.87 -54.0808 -176.4384 66.0146 65.7832 -56.5744 -174.1214 -175.5759 62.0665 -55.4806 57.9802 -64.1557 170.9148 -64.0839 173.7802 48.8507 -179.5879 58.2762 -66.6533 -142.2243 39.8332 -20.2764 161.7811 104.241 -73.7015 -174.067 7.4906 69.7921 -108.6502 -57.174 124.3836 -178.0674 1.845 -0.1381 179.7742 178.2866 -0.95 0.2531 -178.9834 -0.1059 179.7516 178.4573 -1.6852 -0.0599 179.9309 -179.9737 0.0171 -0.17 -179.7643 179.0533 -0.5411 -0.1759 179.8361 179.9721 -0.0159 0.3745 179.9238 -179.6374 -0.088 0.1456 179.9164 -179.8452 -0.0743 -0.0314 -179.8021 179.5621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.26369999999986 AuxInfo=1/0/N:21,9,18,19,7,8,17,14,15,16,10,4,5,6,20,12,13,11,3,2,1/E:(3,4)(5,6)(8,9)(12,13)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3/rA:44SONCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s2s10;s11;s1s11;s12;s12;s13;s16;s14;s15;s1s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.880085 0.000000 5.342905 4.258183 0.000000 5.486888 4.523154 1.469593 0.000000 6.737256 5.197262 1.469626 2.425117 0.000000 4.601643 2.924813 1.462765 2.408860 2.409032 0.000000 6.599890 6.049205 2.473888 1.529459 2.900223 3.772910 0.000000 7.703490 6.584986 2.474215 2.900744 1.529565 3.773258 2.504373 0.000000 7.832309 6.824200 2.922549 2.522031 2.521583 4.291473 1.524526 1.524260 0.000000 3.086716 2.392131 2.470933 2.908977 3.777898 1.537850 4.291528 4.941562 5.220579 0.000000 2.759435 1.438741 3.876274 4.347285 5.001955 2.595208 5.796506 6.318386 6.673759 1.557550 0.000000 3.526401 2.440737 4.410842 5.275977 5.278627 3.078440 6.659857 6.662150 7.326395 2.547311 1.534078 0.000000 1.681423 2.370149 5.070888 5.288800 6.344044 3.976021 6.649160 7.542523 7.736525 2.601281 1.544304 2.525353 0.000000 3.712844 3.666958 4.348707 5.414049 5.163603 3.304961 6.612088 6.401965 7.222850 2.884304 2.500271 1.374190 3.312872 0.000000 4.581672 2.751974 5.437478 6.306755 6.105390 4.019480 7.742989 7.574621 8.292537 3.730089 2.500355 1.374236 3.313208 2.416119 0.000000 2.569115 2.798270 6.242454 6.349102 7.470730 5.080803 7.740594 8.713557 8.839372 3.808502 2.573398 3.384640 1.338120 4.360960 3.716197 0.000000 2.568989 4.169569 7.216957 7.212999 8.541169 6.197345 8.487148 9.676849 9.713421 4.780064 3.764308 4.522843 2.262111 5.259754 4.940204 1.424803 0.000000 4.907383 4.784754 5.371184 6.583940 5.929469 4.396226 7.707626 7.138011 8.147764 4.233830 3.782067 2.379388 4.529792 1.394840 2.789916 5.415456 6.268626 0.000000 5.593560 4.125545 6.285130 7.335517 6.765338 4.955699 8.697102 8.206018 9.109360 4.849586 3.782018 2.379252 4.529964 2.789646 1.394833 4.911109 6.002996 2.415986 0.000000 1.712334 4.676079 6.914544 6.907951 8.312548 6.088435 8.036400 9.309256 9.333163 4.570857 3.900940 4.652791 2.397211 5.060383 5.382553 2.324114 1.377379 6.113076 6.382275 0.000000 5.730105 4.967970 6.256603 7.456336 6.686670 5.113185 8.681422 8.007955 9.043834 5.052219 4.281386 2.747308 5.029119 2.415896 2.416110 5.646071 6.594070 1.394823 1.394932 6.703228 0.000000 5.971805 4.332521 2.127760 1.097874 2.723958 2.673671 2.163159 3.331531 2.826635 3.303217 4.513264 5.518826 5.505114 5.889286 6.374064 6.408815 7.369299 7.054533 7.463910 7.255152 7.763975 0.000000 4.668944 4.292749 2.136339 1.092937 3.389686 2.699905 2.093890 3.875285 3.422306 2.569715 3.986290 5.105264 4.647306 5.279656 6.222909 5.690567 6.407503 6.560156 7.340561 6.019557 7.485992 1.769442 0.000000 6.921882 5.408474 2.111419 3.376601 1.096853 2.646917 3.887214 2.140171 3.454202 4.046156 5.099881 5.049033 6.509113 4.766266 5.797354 7.657612 8.759902 5.306382 6.248833 8.533733 6.026806 3.725758 4.225766 0.000000 7.196227 5.068385 2.124785 2.716841 1.098048 2.673514 3.323371 2.160921 2.819562 4.127615 5.180187 5.523704 6.577325 5.649476 6.166627 7.578406 8.739769 6.416338 6.875936 8.671160 6.989263 2.554547 3.736450 1.767576 0.000000 5.172835 2.593785 2.108473 2.666052 2.682948 1.096941 4.094230 4.105883 4.489094 2.178985 2.838850 3.432478 4.252318 3.992757 4.072405 5.150360 6.381523 5.023769 5.087193 6.486360 5.496064 2.459370 3.064488 3.036915 2.478069 0.000000 4.945619 3.312261 2.087320 3.351469 2.588508 1.094542 4.557635 4.011686 4.857793 2.168951 2.838924 2.729729 4.301425 2.717592 3.575236 5.411429 6.562154 3.569813 4.259022 6.461564 4.256787 3.660555 3.706100 2.347225 2.937430 1.761165 0.000000 6.991310 6.487457 3.416770 2.162353 3.880019 4.565493 1.096048 3.452654 2.155977 4.913089 6.355193 7.382219 7.062153 7.448419 8.446663 8.052192 8.718696 8.614915 9.491145 8.287117 9.566499 2.457823 2.425139 4.915055 4.115607 4.745007 5.456315 0.000000 6.393679 6.458819 2.768289 2.161308 3.342371 4.096453 1.097596 2.813945 2.154353 4.413193 5.966297 6.751784 6.703595 6.510273 7.943775 7.873614 8.499244 7.574729 8.837090 7.882498 8.673606 3.065390 2.386427 4.147743 4.026736 4.658772 4.773399 1.762714 0.000000 7.599945 6.996130 2.767504 3.342134 2.160537 4.095580 2.813900 1.097518 2.154577 5.088099 6.507556 6.752861 7.647952 6.280083 7.766727 8.894357 9.764562 6.950240 8.317815 9.259972 7.948490 4.032875 4.131806 2.434454 3.063664 4.668641 4.215006 3.818719 2.680723 0.000000 8.708893 7.324260 3.416500 3.880568 2.161705 4.565067 3.453215 1.095881 2.156679 5.864060 7.154114 7.384538 8.457502 7.126445 8.180298 9.601303 10.627075 7.729193 8.710293 10.314925 8.501830 4.124833 4.904597 2.480486 2.457391 4.761398 4.665154 4.281160 3.818983 1.762635 0.000000 8.621108 7.877266 3.895565 3.470435 3.470137 5.313551 2.161572 2.161377 1.095550 6.169093 7.662376 8.302666 8.663211 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1.794914 0.000000 7.616516 7.109534 3.449103 2.175345 3.924257 4.640895 1.107103 3.499689 2.196426 5.060694 6.608135 7.483600 7.256375 7.267253 8.822408 7.994524 8.749829 8.435554 9.805108 8.657156 9.637931 2.485205 2.511656 4.969943 4.161470 4.850602 5.509081 0.000000 6.795272 6.813492 2.772379 2.168037 3.346088 4.122256 1.107261 2.814928 2.180594 4.479896 6.007875 6.592033 6.706824 6.092334 7.985326 7.687829 8.411427 7.134336 8.804713 8.094091 8.435168 3.094918 2.472413 4.162632 4.044658 4.724030 4.778371 1.787145 0.000000 7.731169 7.072170 2.768087 3.344330 2.167715 4.103783 2.813122 1.107248 2.181207 5.079283 6.360791 6.420148 7.477185 5.634106 7.658079 8.644549 9.600563 6.294730 8.155355 9.310779 7.551722 4.047253 4.154955 2.482956 3.092232 4.758591 4.176279 3.836823 2.645722 0.000000 8.972804 7.522280 3.450117 3.930471 2.175964 4.621662 3.500046 1.107095 2.197160 5.927078 7.139002 7.240994 8.412508 6.637444 8.338917 9.475413 10.581925 7.258436 8.839648 10.485786 8.351484 4.173881 4.971778 2.521743 2.482733 4.914035 4.641895 4.357691 3.837656 1.787875 0.000000 9.081791 8.311379 3.949628 3.507767 3.504345 5.398202 2.193933 2.194339 1.106442 6.298528 7.784000 8.247698 8.746863 7.708003 9.539831 9.704672 10.599956 8.577756 10.253613 10.419865 9.822367 3.850330 4.343860 4.350639 3.839237 5.713808 5.870715 2.560270 2.503807 2.506402 2.560461 0.000000 8.837327 7.334853 3.383155 2.833718 2.826653 4.601260 2.181451 2.181236 1.110050 5.686831 7.104882 7.720185 8.160529 7.451575 8.915380 8.980078 10.014944 8.431205 9.746751 10.063952 9.532700 2.668069 3.840165 3.839090 2.652543 4.588800 5.163586 2.500446 3.093895 3.094213 2.501573 1.781337 0.000000 3.617624 2.705031 2.947725 2.931812 4.325791 2.193578 4.336687 5.406248 5.435150 1.104305 2.146608 3.514370 2.618626 4.062505 4.675269 3.331368 4.350429 5.474657 5.941887 4.546083 6.280713 3.213748 2.257871 4.731848 4.581378 2.438587 3.084286 4.755858 4.516276 5.590345 6.370240 6.393838 5.680294 0.000000 3.105534 3.442641 2.603810 3.143463 3.980756 2.170553 4.234665 4.904420 5.247220 1.105982 2.197887 2.853604 2.823417 2.800775 4.248783 4.036671 4.875645 4.165807 5.249274 4.600031 5.221543 3.896485 2.639268 4.139942 4.635574 3.080459 2.645790 4.924013 4.026554 4.751131 5.898531 6.091790 5.798477 1.776771 0.000000 4.866495 0.991291 4.178423 4.928836 4.839914 2.702753 6.420419 6.349704 6.929875 2.725791 2.024891 2.584677 3.237632 3.686100 2.909281 3.754485 5.186338 4.708823 4.127267 5.753847 4.894678 4.851548 4.866340 4.692983 4.767357 2.382031 2.615411 7.071438 6.763536 6.688866 6.962028 8.008129 6.958880 3.136489 3.713889 0.000000 3.761711 4.108786 3.406877 4.563986 4.229886 2.954630 5.434180 5.143401 6.018585 2.653239 2.842489 2.188455 3.737964 1.095525 3.442558 5.112976 5.956982 2.168094 3.919147 5.519813 3.436700 5.346600 4.449574 3.828659 5.057214 3.990855 2.532475 6.359656 5.080208 4.748171 5.928354 6.784760 6.680353 3.696843 2.139083 4.085597 0.000000 4.283469 2.530850 6.159576 7.075533 6.908857 4.757959 8.478514 8.333021 9.094172 4.201880 2.706159 2.170329 3.112083 3.429489 1.095213 3.553139 4.621295 3.913053 2.180873 5.013045 3.444125 7.268662 6.811539 6.493470 7.108855 4.897368 4.345180 9.198377 8.541075 8.385200 8.967349 10.100791 9.328521 4.785391 4.745408 2.726316 4.343959 0.000000 3.693721 2.463419 6.242501 6.406093 7.410586 4.983636 7.862805 8.724130 8.889990 3.884357 2.912964 4.056977 2.164140 5.343452 4.207158 1.090806 2.253529 6.457281 5.552450 3.398999 6.552016 6.399763 5.750870 7.531028 7.458394 4.827905 5.365944 8.186706 8.058095 8.933141 9.573614 9.896293 8.988499 3.551986 4.576375 3.415233 5.673759 3.544947 0.000000 3.696345 4.956698 8.077689 8.062318 9.426915 7.042704 9.324642 10.559740 10.585031 5.634987 4.818532 5.751760 3.396868 6.801190 5.896148 2.242603 1.092961 7.804083 7.028955 2.180590 7.911211 8.241800 7.163505 9.597104 9.647727 7.119887 7.480454 9.512397 9.305427 10.592172 11.524237 11.474919 10.826480 5.206744 5.902410 5.942825 7.040721 5.357898 2.671474 0.000000 5.385992 5.825808 5.491017 6.821080 5.830933 5.083251 7.513458 6.592894 7.784297 5.036836 4.780507 3.446552 5.578929 2.174997 3.913807 6.881254 7.622493 1.095868 3.437293 7.079554 2.178544 7.577040 6.861873 5.044263 6.661162 6.004997 4.269584 8.528928 7.077435 6.037745 7.096926 8.425916 8.486693 6.111422 4.616605 5.636547 2.485469 5.008868 7.434382 8.677137 0.000000 5.785117 4.862564 7.527557 8.718898 7.997570 6.317725 9.953865 9.304900 10.358008 6.016722 4.720328 3.450242 5.203901 3.919746 2.174484 5.841600 6.656895 3.436889 1.095979 6.716822 2.180670 9.051458 8.601387 7.281084 8.334098 6.655429 5.549822 10.827706 9.874185 9.183680 9.783708 11.278707 10.706979 6.845251 6.282890 4.759174 5.015111 2.511191 5.994404 7.403372 4.345953 0.000000 2.510689 5.914379 7.946922 8.032706 9.362177 7.193919 9.032634 10.264353 10.359266 5.656158 5.074645 5.637001 3.614318 6.196434 6.046604 3.425267 2.240635 7.048526 6.917933 1.088579 7.382567 8.555207 7.075282 9.466735 9.876763 7.663841 7.545400 9.303637 8.696659 10.020729 11.291753 11.098246 10.860334 5.478492 5.408486 6.830558 6.258353 5.959964 4.418574 2.673044 7.681298 7.464589 0.000000 6.234280 6.126697 7.269060 8.622258 7.560132 6.449779 9.562257 8.581143 9.813131 6.336102 5.489903 3.943222 6.156409 3.446106 3.442844 7.184724 7.925837 2.180581 2.183544 7.596701 1.095809 9.183458 8.627044 6.685649 8.152288 7.102434 5.526572 10.554480 9.280068 8.211420 8.985149 10.570865 10.355112 7.361628 6.239923 5.910823 4.339013 4.352267 7.578916 8.846287 2.512976 2.516384 8.218996 0.000000 0.3790425 0.1693979 0.1356278 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= 252 255 255 255 255 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 77537 LenC2= 13586 LenP2D= 42246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 9.09D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 255 256 256 258 258 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1225.97758973871 -1226.08354750436 -0.105957765652 -1226.43183637534 -0.348288870980 -1226.44359943868 -0.011763063334 -1226.47485152298 -0.031252084300 -1226.47604188569 -0.001190362715 -1226.47612811107 -0.000086225383 -1226.47615082263 -0.000022711555 -1226.47615355432 -0.000002731690 -1226.47612118980 0.000032364521 -1226.47612149832 -0.000000308518 -1226.47612145894 0.000000039382 -1226.47612172696 -0.000000268028 -1226.47612173885 -0.000000011886 -1226.47612173942 -0.000000000574 -1226.47612173952 -0.000000000092 -1226.47612173948 0.000000000033 -1226.47612174 17 1.222764178019e+03 -6.513358191536e+03 2.244031892578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.97055249e-01 -5.91185507e-01 -1.20763818e-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 16 8 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 -0.026190888 0.007405633 0.056840476 0.012881656 0.016257836 -0.021357401 0.003012689 0.002399794 0.006106808 -0.011698096 0.008485031 0.014077566 -0.006034151 -0.002290199 0.011751484 0.010134238 0.000766241 0.012638409 -0.004319413 0.000545124 -0.001009416 -0.002354306 -0.002902731 0.000222201 -0.004105980 0.001207398 0.000862255 0.004889051 0.007299243 -0.004236866 -0.002688980 0.003626772 0.012850999 -0.015818026 0.046639904 -0.010781654 -0.062575521 -0.064277003 -0.034376324 0.000792763 -0.017614235 0.025042403 0.016049502 -0.018722401 -0.014863202 0.032440578 0.014014230 -0.021136436 0.011436994 0.008470049 -0.000713125 -0.001676963 -0.005258240 0.011638417 0.007182515 -0.008332166 -0.007306666 0.031954829 0.029126518 0.007223736 0.004501297 -0.013434766 0.002869027 -0.000894808 0.001025268 -0.015227597 0.009569458 -0.000312870 0.000213492 0.006100866 -0.004559827 0.001224954 -0.002325353 -0.000469538 -0.015506351 0.001212703 0.001911565 -0.016380440 0.001579360 -0.007077940 0.002990631 -0.000510456 0.007313264 -0.002532067 0.002608353 -0.000479845 0.005918602 0.002435668 -0.000621714 0.006011078 -0.003841847 -0.006409255 -0.002443626 -0.007009040 0.001350567 0.002443218 -0.001925208 0.000517171 -0.007981020 0.000038522 0.004624278 -0.001505545 0.000185439 -0.002084333 0.005907151 -0.008102478 -0.012898912 -0.006718091 -0.004930420 0.006867019 0.001058417 -0.000673966 0.006639675 -0.004176060 -0.002896458 -0.002474698 -0.004594178 0.005192650 0.003591016 -0.001966940 -0.001448554 -0.002836531 0.005980123 0.003854525 -0.003889835 -0.004175377 0.001780795 0.003142011 0.003456160 0.002186461 -0.006278565 0.001660776 0.064277003 0.014039263 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1226.50988996201 -1226.50992443090 -0.000034468897 -1226.50992457413 -0.000000143230 -1226.50992460173 -0.000000027599 -1226.50992464786 -0.000000046133 -1226.50992465288 -0.000000005014 -1226.50992465297 -0.000000000095 -1226.50992465302 -0.000000000051 -1226.50992465 8 1.221107725689e+03 -6.445500985671e+03 2.211193206002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 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 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74105 1.22733 0.97814 1.00680 1.09118 0.85856 1.80011 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0.24734 0.51614 0.25676 0.51602 0.25785 0.50756 0.23278 0.51587 0.25482 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 S O 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 0.245931 -0.467806 -0.071848 -0.353556 -0.364205 -0.394149 -0.402307 -0.393142 -0.398915 -0.488562 0.108981 0.318220 -0.106586 -0.402254 -0.378876 -0.305860 -0.135087 -0.245793 -0.224971 -0.516008 -0.241782 0.167365 0.224759 0.212072 0.166645 0.191939 0.237487 0.193203 0.204315 0.204010 0.192158 0.214207 0.189042 0.251401 0.219827 0.347185 0.258023 0.271311 0.290358 0.241049 0.227101 0.226140 0.259662 0.229314 0.00000 -5.57224339e-01 -3.75126857e-01 -1.71660829e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4163 -0.9535 -0.4363 1.7622 -127.0775 -125.4511 -131.2792 0.3116 0.7589 0.5558 0.8584 2.4848 -3.3433 0.3116 0.7589 0.5558 -26.3214 -38.1210 -26.6539 33.8010 6.6495 -17.4579 -2.3037 -13.0672 4.1124 6.4532 -7334.7364 -2875.2109 -897.2884 -14.3553 -97.4249 -91.9724 -25.4047 -61.3267 51.1094 -1524.6134 -1369.6850 -604.3046 56.4703 -3.4761 5.6645 0 -1226.5099247 8.337E-9 1.244E-5 0.638233,1.8474063,-2.4856393,0.2316688,0.5642035,0.4132131 C01 [X(C18H23N1O1S1)] -0.5572243 -0.3751269 -0.1716608 @ 0.000015375 0.000040002 -0.000012626 -0.000005861 0.000006131 0.000002843 -0.000005643 -0.000001282 -0.000024435 0.000000605 -0.000018024 0.000007937 0.000013399 0.000004227 0.000014099 -0.000010902 -0.000003251 0.000007245 0.000001398 -0.000005536 0.000004127 -0.000004113 0.000002236 0.000002546 0.000008932 -0.000005545 -0.000013182 0.000007832 0.000012635 -0.000002831 0.000010295 0.000019723 -0.000020159 -0.000044831 0.000024817 0.000031188 0.000008925 -0.000033378 0.000030463 0.000006026 -0.000011043 -0.000009353 0.000031793 -0.000043989 -0.000006042 -0.000012430 0.000017959 -0.000002848 0.000006856 0.000007085 -0.000005680 0.000010056 -0.000013078 -0.000003211 0.000000079 0.000021941 -0.000017208 -0.000021587 -0.000030468 0.000039378 -0.000009304 0.000001368 0.000012525 -0.000002224 0.000002289 -0.000004318 -0.000002995 0.000002672 -0.000000563 -0.000002647 -0.000002391 -0.000004843 -0.000003525 -0.000002873 -0.000006329 0.000004798 0.000006410 0.000006750 -0.000000101 0.000001311 -0.000004673 -0.000002856 -0.000001970 -0.000002962 -0.000004594 -0.000003798 -0.000003160 -0.000001129 -0.000000932 -0.000004243 0.000000536 -0.000001518 -0.000005360 0.000000869 -0.000001757 0.000002129 -0.000001278 -0.000003915 0.000003718 -0.000007514 -0.000011507 0.000004629 -0.000001992 0.000003076 -0.000001351 -0.000002371 -0.000012077 -0.000009007 0.000007130 -0.000000802 -0.000000733 0.000003047 0.000007800 0.000001170 0.000008071 0.000009222 0.000002432 -0.000006043 0.000001403 0.000003382 -0.000000951 0.000003305 -0.000002407 0.000000830 0.000003092 0.000001370 0.000006761 0.000009019 -0.000005830 0.000001280 0.000001412 -0.000004574 278.26369999999986 AuxInfo=1/0/N:21,9,18,19,7,8,17,14,15,16,10,4,5,6,20,12,13,11,3,2,1/E:(3,4)(5,6)(8,9)(12,13)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3/rA:44SONCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s2s10;s11;s1s11;s12;s12;s13;s16;s14;s15;s1s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000121415 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H23NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.26369999999986 0 1 AuxInfo=1/0/N:21,9,18,19,7,8,17,14,15,16,10,4,5,6,20,12,13,11,3,2,1/E:(3,4)(5,6)(8,9)(12,13)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3/rA:44SONCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s2s10;s11;s1s11;s12;s12;s13;s16;s14;s15;s1s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21565.inp" -scrdir="/scratch/" chk=000121415-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 000121415 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 32 16 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 31.9720718 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000154 0.000039 0.078110 0.026064 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.638632e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1786.6901068496 264 608 264 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 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 0 278.26369999999986 AuxInfo=1/0/N:21,9,18,19,7,8,17,14,15,16,10,4,5,6,20,12,13,11,3,2,1/E:(3,4)(5,6)(8,9)(12,13)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3/rA:44SONCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s2s10;s11;s1s11;s12;s12;s13;s16;s14;s15;s1s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.105606 0.000000 5.692388 4.448187 0.000000 6.063383 5.026485 1.487341 0.000000 7.035016 5.354283 1.487482 2.453315 0.000000 4.914457 2.996038 1.484560 2.473465 2.452751 0.000000 7.126887 6.539167 2.500620 1.542574 2.927749 3.837664 0.000000 7.990807 6.801129 2.500782 2.932006 1.541707 3.823386 2.529645 0.000000 8.294385 7.250889 2.953312 2.543848 2.539186 4.359411 1.545077 1.545313 0.000000 3.439519 2.479484 2.517296 3.049554 3.830486 1.545740 4.415357 5.001667 5.334612 0.000000 2.898274 1.491988 3.888416 4.568774 5.000428 2.601684 5.962418 6.307165 6.800363 1.557592 0.000000 3.318133 2.477080 4.382272 5.419490 5.234176 3.193593 6.675781 6.518257 7.313304 2.607689 1.548231 0.000000 1.810948 2.371678 5.032837 5.432375 6.304203 3.916815 6.760591 7.497710 7.816632 2.520796 1.522609 2.524977 0.000000 3.743626 3.734217 4.133638 5.337488 4.858640 3.341565 6.351553 5.937820 6.883406 3.004811 2.608212 1.417464 3.527577 0.000000 4.064786 2.857241 5.655793 6.713606 6.359353 4.367717 8.019182 7.712579 8.580611 3.888429 2.546166 1.419670 3.190097 2.441733 0.000000 2.644210 2.767507 6.066209 6.263070 7.336061 4.904551 7.639310 8.565535 8.750429 3.580362 2.618531 3.691458 1.384358 4.843110 4.004264 0.000000 2.640540 4.204285 7.139583 7.221826 8.493298 6.117571 8.479314 9.615177 9.714375 4.670202 3.848829 4.753106 2.370013 5.743012 5.024725 1.445526 0.000000 4.739620 4.863830 5.255449 6.564249 5.722824 4.570676 7.458579 6.701278 7.824076 4.410232 3.899772 2.458026 4.712182 1.414252 2.817958 5.960827 6.771913 0.000000 4.997985 4.226386 6.519201 7.722850 7.040046 5.365077 8.919790 8.313121 9.350206 5.052561 3.857800 2.460455 4.464835 2.823792 1.410486 5.301147 6.174257 2.441939 0.000000 1.797136 4.829653 7.095666 7.233129 8.490334 6.240951 8.341539 9.481512 9.617873 4.714313 4.046192 4.713587 2.555466 5.410459 5.144944 2.367053 1.384009 6.360511 6.136688 0.000000 5.292814 5.068046 6.353996 7.663417 6.764910 5.454538 8.677377 7.865192 9.015686 5.268872 4.394241 2.847414 5.101276 2.452844 2.448721 6.159796 6.965969 1.412521 1.414973 6.688487 0.000000 6.679257 5.016576 2.157052 1.123850 2.749914 2.771592 2.187056 3.362130 2.835389 3.505982 4.890539 5.863664 5.790075 5.984194 7.042929 6.443357 7.489199 7.224606 8.120837 7.696557 8.205670 0.000000 5.270320 4.743187 2.118881 1.104111 3.402649 2.676669 2.177475 3.927493 3.498422 2.639369 4.159979 5.188844 4.751984 5.218201 6.508348 5.515165 6.344708 6.537285 7.605049 6.318754 7.622970 1.794377 0.000000 7.035546 5.307920 2.112484 3.399442 1.106633 2.629158 3.927732 2.185553 3.501790 4.012838 4.925154 4.834663 6.324612 4.325943 5.847942 7.436375 8.624989 4.983133 6.348260 8.585789 5.970726 3.745820 4.216883 0.000000 7.619191 5.370054 2.161751 2.752113 1.123719 2.761145 3.353533 2.182726 2.824075 4.240945 5.323610 5.693760 6.659947 5.548272 6.699416 7.545190 8.783913 6.439005 7.451708 8.948376 7.339944 2.570087 3.753457 1.795819 0.000000 5.546189 2.803622 2.162652 2.741652 2.801266 1.122243 4.195958 4.237487 4.617448 2.190195 2.978606 3.771798 4.260614 4.209083 4.727566 4.991406 6.302278 5.400568 5.811510 6.655712 6.103669 2.563892 3.017729 3.096238 2.640443 0.000000 5.141578 3.124843 2.094806 3.400735 2.571798 1.107084 4.594647 3.999398 4.874456 2.180618 2.719222 2.745091 4.189070 2.718673 3.801449 5.274600 6.517970 3.755687 4.599329 6.591438 4.585485 3.729216 3.701441 2.259038 2.962708 1.794913 0.000000 7.616515 7.109534 3.449103 2.175345 3.924258 4.640895 1.107103 3.499689 2.196426 5.060694 6.608135 7.483600 7.256375 7.267252 8.822407 7.994524 8.749829 8.435554 9.805108 8.657156 9.637930 2.485206 2.511656 4.969943 4.161470 4.850602 5.509081 0.000000 6.795272 6.813492 2.772379 2.168038 3.346088 4.122256 1.107261 2.814928 2.180593 4.479896 6.007875 6.592034 6.706824 6.092334 7.985326 7.687830 8.411428 7.134337 8.804713 8.094092 8.435168 3.094918 2.472414 4.162633 4.044658 4.724030 4.778371 1.787144 0.000000 7.731169 7.072171 2.768088 3.344331 2.167715 4.103783 2.813122 1.107248 2.181207 5.079284 6.360791 6.420149 7.477185 5.634106 7.658079 8.644549 9.600564 6.294730 8.155356 9.310779 7.551722 4.047253 4.154956 2.482955 3.092232 4.758591 4.176279 3.836823 2.645722 0.000000 8.972804 7.522280 3.450117 3.930472 2.175964 4.621663 3.500047 1.107094 2.197160 5.927078 7.139002 7.240994 8.412508 6.637443 8.338916 9.475413 10.581925 7.258436 8.839648 10.485786 8.351484 4.173881 4.971779 2.521742 2.482733 4.914035 4.641895 4.357691 3.837656 1.787875 0.000000 9.081791 8.311379 3.949629 3.507767 3.504346 5.398202 2.193933 2.194339 1.106442 6.298528 7.784000 8.247698 8.746863 7.708003 9.539830 9.704673 10.599956 8.577756 10.253614 10.419865 9.822367 3.850330 4.343861 4.350640 3.839238 5.713808 5.870716 2.560271 2.503807 2.506402 2.560461 0.000000 8.837327 7.334852 3.383155 2.833718 2.826652 4.601260 2.181451 2.181235 1.110050 5.686830 7.104881 7.720185 8.160528 7.451574 8.915379 8.980078 10.014943 8.431205 9.746751 10.063952 9.532699 2.668069 3.840165 3.839089 2.652543 4.588800 5.163586 2.500446 3.093894 3.094213 2.501573 1.781337 0.000000 3.617624 2.705031 2.947724 2.931812 4.325790 2.193577 4.336687 5.406248 5.435150 1.104304 2.146608 3.514370 2.618626 4.062504 4.675268 3.331368 4.350428 5.474657 5.941887 4.546083 6.280713 3.213748 2.257870 4.731848 4.581378 2.438588 3.084286 4.755858 4.516276 5.590345 6.370240 6.393838 5.680294 0.000000 3.105534 3.442642 2.603810 3.143463 3.980756 2.170553 4.234665 4.904420 5.247219 1.105983 2.197887 2.853605 2.823418 2.800775 4.248783 4.036672 4.875646 4.165808 5.249275 4.600031 5.221543 3.896485 2.639268 4.139943 4.635574 3.080460 2.645791 4.924012 4.026554 4.751132 5.898531 6.091790 5.798476 1.776770 0.000000 4.866495 0.991291 4.178423 4.928836 4.839915 2.702753 6.420420 6.349705 6.929876 2.725792 2.024891 2.584678 3.237633 3.686101 2.909281 3.754485 5.186338 4.708823 4.127267 5.753848 4.894678 4.851549 4.866340 4.692984 4.767357 2.382031 2.615412 7.071438 6.763537 6.688866 6.962029 8.008129 6.958881 3.136490 3.713890 0.000000 3.761711 4.108786 3.406877 4.563987 4.229886 2.954630 5.434180 5.143402 6.018585 2.653239 2.842488 2.188455 3.737964 1.095525 3.442557 5.112976 5.956982 2.168094 3.919147 5.519813 3.436699 5.346600 4.449574 3.828660 5.057214 3.990855 2.532475 6.359656 5.080209 4.748171 5.928355 6.784761 6.680353 3.696843 2.139083 4.085597 0.000000 4.283469 2.530850 6.159575 7.075532 6.908857 4.757958 8.478513 8.333021 9.094171 4.201880 2.706159 2.170329 3.112083 3.429489 1.095213 3.553139 4.621295 3.913052 2.180873 5.013046 3.444125 7.268661 6.811538 6.493470 7.108854 4.897368 4.345179 9.198377 8.541075 8.385199 8.967348 10.100791 9.328520 4.785390 4.745408 2.726315 4.343959 0.000000 3.693720 2.463419 6.242500 6.406092 7.410586 4.983635 7.862804 8.724130 8.889989 3.884357 2.912964 4.056977 2.164139 5.343452 4.207158 1.090805 2.253529 6.457281 5.552450 3.398999 6.552016 6.399762 5.750869 7.531029 7.458393 4.827905 5.365943 8.186705 8.058095 8.933141 9.573614 9.896293 8.988499 3.551986 4.576375 3.415233 5.673759 3.544946 0.000000 3.696345 4.956698 8.077689 8.062318 9.426915 7.042704 9.324641 10.559740 10.585030 5.634987 4.818533 5.751760 3.396867 6.801191 5.896148 2.242603 1.092960 7.804083 7.028955 2.180591 7.911211 8.241799 7.163504 9.597104 9.647727 7.119887 7.480453 9.512396 9.305427 10.592172 11.524237 11.474918 10.826480 5.206743 5.902410 5.942826 7.040721 5.357899 2.671474 0.000000 5.385992 5.825808 5.491017 6.821080 5.830932 5.083251 7.513458 6.592894 7.784296 5.036835 4.780506 3.446552 5.578929 2.174997 3.913807 6.881254 7.622493 1.095868 3.437292 7.079554 2.178544 7.577039 6.861873 5.044262 6.661162 6.004997 4.269584 8.528927 7.077435 6.037745 7.096925 8.425916 8.486692 6.111421 4.616605 5.636547 2.485469 5.008867 7.434381 8.677138 0.000000 5.785116 4.862564 7.527557 8.718898 7.997570 6.317724 9.953865 9.304900 10.358008 6.016722 4.720327 3.450241 5.203901 3.919746 2.174485 5.841600 6.656896 3.436889 1.095979 6.716822 2.180671 9.051457 8.601387 7.281084 8.334098 6.655429 5.549821 10.827706 9.874185 9.183680 9.783708 11.278708 10.706978 6.845250 6.282890 4.759174 5.015111 2.511191 5.994403 7.403372 4.345953 0.000000 2.510688 5.914379 7.946921 8.032706 9.362176 7.193919 9.032633 10.264353 10.359265 5.656158 5.074645 5.637001 3.614317 6.196434 6.046603 3.425267 2.240636 7.048526 6.917932 1.088578 7.382566 8.555207 7.075282 9.466735 9.876762 7.663841 7.545399 9.303636 8.696659 10.020729 11.291753 11.098246 10.860334 5.478492 5.408486 6.830558 6.258353 5.959964 4.418573 2.673045 7.681297 7.464589 0.000000 6.234280 6.126698 7.269060 8.622259 7.560132 6.449779 9.562257 8.581144 9.813131 6.336103 5.489903 3.943222 6.156410 3.446106 3.442844 7.184724 7.925837 2.180581 2.183544 7.596701 1.095810 9.183458 8.627044 6.685650 8.152288 7.102434 5.526572 10.554480 9.280068 8.211421 8.985149 10.570866 10.355112 7.361628 6.239924 5.910823 4.339013 4.352268 7.578916 8.846288 2.512976 2.516384 8.218996 0.000000 C18H23NOS 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 0 278.26369999999986 AuxInfo=1/0/N:21,9,18,19,7,8,17,14,15,16,10,4,5,6,20,12,13,11,3,2,1/E:(3,4)(5,6)(8,9)(12,13)/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3/rA:44SONCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s2s10;s11;s1s11;s12;s12;s13;s16;s14;s15;s1s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3790425 0.1693979 0.1356278 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= 15576 NPrTT= 77537 LenC2= 13586 LenP2D= 42246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 9.09D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 255 255 256 256 256 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1226.05609701237 -1226.12728511043 -0.071188098061 -1226.45084595588 -0.323560845457 -1226.47211051239 -0.021264556509 -1226.50681499149 -0.034704479096 -1226.50959676297 -0.002781771484 -1226.50990646360 -0.000309700627 -1226.50994959629 -0.000043132691 -1226.50995472407 -0.000005127775 -1226.50989079888 0.000063925186 -1226.50989120862 -0.000000409736 -1226.50989122007 -0.000000011453 -1226.50989150905 -0.000000288982 -1226.50989152475 -0.000000015701 -1226.50989152657 -0.000000001816 -1226.50989152682 -0.000000000253 -1226.50989152683 -0.000000000009 -1226.50989153 17 1.221107879780e+03 -6.445501215286e+03 2.211193337130e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621354232. IVT= 231862 IEndB= 231862 NGot= 2818572288 MDV= 2206522737 LenX= 2206522737 LenY= 2206452600 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= 34980 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135312. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 3.20D+02 6.72D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 7.73D+01 1.78D+00. 132 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 3.96D-01 5.03D-02. 132 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 1.42D-04 1.02D-03. 73 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 2.60D-08 1.54D-05. 6 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 2.44D-12 1.66D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 1.00D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 610 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.670 -12.161 224.675 11.985 -10.655 183.523 342.560 -29.340 383.935 39.107 -41.114 396.562 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3461.600S 2017-08-28T03:03:24.000+02:00 -88.10861 -18.76455 -13.98578 -9.98003 -9.92849 -9.92122 -9.91865 -9.91736 -9.91348 -9.91171 -9.90793 -9.90763 -9.90698 -9.90696 -9.90391 -9.90344 -9.89777 -9.89602 -9.88871 -9.88808 -9.88759 -7.71020 -5.73213 -5.72729 -5.72179 -0.93468 -0.83829 -0.79780 -0.77788 -0.72811 -0.71150 -0.67667 -0.67526 -0.66926 -0.66172 -0.65721 -0.60683 -0.57234 -0.55671 -0.54511 -0.54074 -0.52158 -0.49848 -0.48718 -0.47785 -0.47020 -0.45098 -0.44222 -0.42954 -0.41464 -0.40683 -0.39995 -0.39615 -0.39186 -0.37822 -0.37468 -0.37254 -0.36389 -0.35267 -0.35139 -0.34186 -0.33632 -0.33303 -0.32891 -0.32139 -0.31405 -0.31036 -0.30599 -0.29855 -0.29706 -0.29606 -0.28032 -0.27816 -0.26914 -0.26558 -0.23848 -0.22747 -0.21803 -0.21689 -0.19646 -0.16276 -0.04815 -0.04186 -0.03556 0.00719 0.03093 0.03880 0.06049 0.07640 0.08262 0.09428 0.09947 0.10320 0.10724 0.11080 0.11480 0.12315 0.12694 0.13140 0.13513 0.13975 0.14069 0.14267 0.15148 0.15368 0.15679 0.15874 0.17018 0.17501 0.18298 0.18789 0.18962 0.19776 0.19811 0.20388 0.20522 0.21004 0.21706 0.21723 0.22186 0.23310 0.23786 0.24602 0.24798 0.25816 0.26101 0.26733 0.27578 0.27958 0.28358 0.28961 0.29429 0.29921 0.30167 0.30342 0.31222 0.32359 0.32867 0.33649 0.34359 0.34496 0.35109 0.35443 0.36350 0.36576 0.37095 0.37416 0.37832 0.38171 0.38627 0.39096 0.39974 0.40766 0.41041 0.41864 0.42270 0.42794 0.43345 0.43601 0.45005 0.45760 0.45995 0.46989 0.47953 0.48148 0.48532 0.49111 0.49852 0.51789 0.52055 0.52437 0.54111 0.55187 0.55883 0.57573 0.58006 0.60004 0.60145 0.61298 0.62137 0.62550 0.63254 0.64903 0.66436 0.67144 0.69457 0.71543 0.73897 0.76667 0.77853 0.78577 0.81733 0.83356 0.85059 0.85988 0.87709 0.88164 0.89447 0.90199 0.91675 0.92988 0.93855 0.94999 0.96194 0.96921 0.97657 0.98250 1.01415 1.01980 1.03600 1.04160 1.05019 1.06054 1.06560 1.09475 1.10672 1.12399 1.13459 1.13789 1.15302 1.16163 1.17220 1.18303 1.18772 1.22102 1.22886 1.23876 1.26956 1.29290 1.31605 1.33091 1.35876 1.38776 1.41435 1.44946 1.49917 1.53077 1.60562 1.78640 5.11616 5.14460 5.26476 7.47948 22.31675 22.40624 22.48398 22.51201 22.55772 22.57026 22.57814 22.59032 22.61495 22.62882 22.66698 22.67079 22.67796 22.67952 22.68860 22.71564 22.74597 22.78587 31.56309 41.56433 191.74697 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 S O 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 0.246082 -0.467879 -0.071860 -0.353460 -0.364209 -0.394108 -0.402331 -0.393152 -0.398959 -0.488585 0.109308 0.318291 -0.106885 -0.402326 -0.378849 -0.305715 -0.135062 -0.245805 -0.225006 -0.516056 -0.241782 0.167342 0.224731 0.212062 0.166639 0.191922 0.237470 0.193201 0.204323 0.204012 0.192162 0.214223 0.189060 0.251386 0.219806 0.347171 0.258030 0.271264 0.290272 0.241060 0.227103 0.226147 0.259651 0.229310 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 S O N C C C C C C C C C C C C C C C C C C 0.246082 -0.120708 -0.071860 0.038613 0.014492 0.035284 -0.004807 0.003023 0.004325 -0.017393 0.109308 0.318291 -0.106885 -0.144296 -0.107585 -0.015443 0.105998 -0.018701 0.001141 -0.256405 -0.012472 0.00000 -5.72484021e-01 3.49199596e-01 1.76292159e-01 2.25670007e+02 -1.21608684e+01 2.24674673e+02 1.19854816e+01 -1.06551765e+01 1.83523201e+02 -5.7175 0.0009 0.0013 0.0017 4.7392 10.0806 18.7398 25.7044 33.3781 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2143 25.6337 33.2205 44.9134 50.1848 57.7347 99.9828 123.8495 175.9112 187.2591 198.2524 232.1539 234.7131 249.8073 260.6323 281.5760 299.0507 325.4660 331.8778 377.3468 401.1428 405.6178 432.3302 441.7546 450.8619 485.8624 520.1577 546.4444 568.7773 603.3616 616.6391 620.9435 683.2038 693.0119 693.7050 708.7273 748.7899 761.3070 795.0605 802.4698 811.0715 835.1494 844.4110 853.5241 858.0773 860.0022 892.5854 910.0051 917.4934 934.7382 957.8178 983.6724 990.0348 992.5664 998.5305 1023.1519 1025.3429 1038.7367 1045.1219 1058.7538 1069.4804 1082.1028 1090.0209 1099.8940 1113.5213 1120.9105 1128.6561 1151.0397 1155.3901 1172.1949 1174.9181 1194.6985 1201.9811 1214.7607 1239.1775 1259.2808 1264.9479 1276.0016 1282.7372 1299.0115 1313.0879 1321.4345 1330.4606 1338.0297 1341.3372 1347.1534 1349.9982 1374.3957 1379.7486 1393.8421 1435.7262 1452.8922 1460.6903 1462.2901 1465.4634 1468.1124 1476.1586 1480.7584 1481.6485 1489.5621 1552.6464 1590.7026 1609.9107 2813.8883 2818.3717 2836.0821 2966.7065 2985.6530 2985.8995 3005.8193 3010.8966 3018.8827 3033.5238 3043.3185 3046.1624 3054.7856 3069.8493 3123.6415 3131.9396 3144.6507 3153.4603 3165.5876 3172.2160 3205.1608 3236.4347 3558.1595 3.9794 6.4145 3.6052 4.2440 3.7072 5.3172 3.4643 3.8486 5.5266 4.5937 3.1839 1.9819 2.4839 1.3484 3.1896 4.6065 1.9945 3.6916 4.2450 1.9316 2.8381 2.8241 3.6643 3.9342 3.0752 4.3798 3.6594 2.4970 2.5104 6.2888 6.3875 4.1423 4.6001 1.3929 3.5573 1.7297 2.5946 2.2572 2.3376 1.8596 1.8815 3.5957 1.2953 1.6256 2.1240 1.3024 2.5385 2.1016 1.4830 1.4529 1.2980 1.4203 5.5494 2.5478 1.3170 2.2320 2.4109 2.3164 2.3656 1.9989 1.8011 1.5725 1.5876 1.7634 2.2230 2.4273 2.0789 1.3916 2.2253 1.1769 1.4574 1.1216 1.4253 1.7328 1.6875 1.3189 1.1772 1.4842 1.2657 1.3988 1.5049 1.3713 1.2789 1.9171 1.4461 1.5328 1.4997 1.3961 7.8575 1.4226 2.2284 1.0903 1.1007 1.0888 1.0991 1.1033 1.0931 4.3614 2.3878 1.0990 6.3800 6.0615 5.9882 1.0714 1.0714 1.0695 1.0628 1.0630 1.0600 1.0708 1.0757 1.0866 1.0955 1.0902 1.1007 1.1034 1.1014 1.0845 1.0877 1.0924 1.0955 1.1012 1.0905 1.0963 1.1005 1.0658 0.0007 0.0025 0.0023 0.0050 0.0055 0.0104 0.0204 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