Gaussian 09 GINC-KIMIK2026 CBGUSER 000289271 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.1968999999998 0 1 AuxInfo=1/0/N:19,23,21,17,12,15,10,7,18,13,14,11,20,9,8,6,16,22,5,1,3,4,2/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,20.1,22.1/rA:44O1OOO1NCCC3C3CC3CCC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s8;s6;s8;s12;s1s14s15;s9;s11;s14;s2s18;s17s20;s3s4s13;s2;s6;s7;s7;s10;s10;s12;s12;s13;s13;s15;s15;s17;s18;s19;s19;s19;s21;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4081.inp" -scrdir="/scratch/" chk=000289271.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289271 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 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 15 17 17 18 18 19 19 19 20 21 23 23 23 16 20 23 22 41 22 6 7 8 9 13 24 10 25 26 12 14 11 17 11 27 28 18 15 29 30 22 31 32 16 19 16 33 34 21 35 20 36 37 38 39 21 40 42 43 44 1.208 1.374 1.4493 1.3814 0.9947 1.2073 1.4969 1.4884 1.4049 1.5154 1.5538 1.1345 1.5346 1.1217 1.1089 1.5268 1.367 1.4105 1.4033 1.5031 1.1099 1.1118 1.3965 1.5355 1.1058 1.1055 1.4968 1.117 1.1118 1.4808 1.4801 1.5315 1.1035 1.1035 1.394 1.0922 1.4068 1.0872 1.1022 1.1041 1.0996 1.4027 1.0843 1.0981 1.0936 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 22 6 6 7 5 5 5 9 9 13 5 5 5 10 10 25 5 5 12 6 6 11 7 7 7 11 11 27 9 9 10 8 8 8 15 15 29 6 6 6 22 22 31 8 8 16 12 12 12 16 16 33 1 1 14 9 9 21 11 11 20 14 14 14 37 37 38 2 2 18 17 17 20 3 3 4 2 2 2 42 42 43 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 41 7 8 8 9 13 24 13 24 24 10 25 26 25 26 26 12 14 14 11 17 17 11 27 28 27 28 28 10 18 18 15 29 30 29 30 30 22 31 32 31 32 32 16 19 19 16 33 34 33 34 34 14 15 15 21 35 35 20 36 36 37 38 39 38 39 39 18 21 21 20 40 40 4 13 13 42 43 44 43 44 44 117.9732 112.4291 112.2785 118.8946 118.8275 113.2157 108.1124 108.2406 112.6279 107.5941 106.7729 112.0482 106.9116 110.5074 109.835 111.3027 105.9597 120.1582 128.1562 111.4147 122.318 118.3101 119.3656 111.8206 109.5328 110.6197 110.5415 108.688 105.4463 121.1157 120.1801 118.6944 105.1644 111.2334 110.8789 111.2272 111.4448 106.9684 114.5349 109.1974 109.101 109.7881 108.209 105.6276 110.2273 130.7436 118.9836 105.2131 112.5862 112.6542 110.3353 110.3056 105.8227 127.9654 124.0655 107.9688 121.469 119.6726 118.8551 119.0887 121.7605 119.1507 112.1748 110.7672 111.1712 107.2799 108.2417 106.9793 112.7484 125.5495 121.7018 118.1943 120.0697 121.7338 119.1708 111.0485 129.7169 101.7187 110.2915 110.3182 111.0225 111.0037 112.0323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 20 20 20 41 41 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 5 5 13 13 24 24 5 5 5 9 9 9 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 14 14 14 5 5 12 12 6 6 17 17 6 6 11 11 7 7 27 27 28 28 9 9 10 10 8 8 8 29 29 29 30 30 30 6 6 31 31 32 32 8 8 19 19 8 8 8 16 16 16 12 12 33 33 34 34 9 9 35 35 11 11 36 36 2 2 18 18 2 2 2 2 2 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 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 23 23 23 22 22 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 11 11 11 11 17 17 17 17 11 11 11 11 11 11 18 18 18 18 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 16 16 16 16 19 19 19 19 19 19 16 16 16 16 16 16 21 21 21 21 20 20 20 20 21 21 21 21 18 21 42 43 44 4 13 9 13 24 9 13 24 10 25 26 10 25 26 12 14 12 14 11 17 11 17 11 17 22 31 32 22 31 32 22 31 32 11 27 28 11 27 28 11 27 28 15 29 30 15 29 30 16 19 16 19 10 18 10 18 21 35 21 35 9 18 9 18 9 18 20 36 20 36 16 33 34 16 33 34 16 33 34 3 4 3 4 3 4 1 15 1 15 37 38 39 37 38 39 1 14 1 14 1 14 20 40 20 40 2 21 2 21 17 40 17 40 178.9588 -1.194 -179.3136 62.8267 -61.4641 2.6467 -179.9812 -42.1559 83.3486 -161.3432 103.0567 -131.4388 -16.1306 61.4309 -58.9516 -173.8213 -83.8074 155.8101 40.9404 -147.2451 39.2751 -4.3031 -177.7829 12.1341 -166.9482 -110.9092 70.0085 131.6928 -47.3895 -104.0958 19.4767 134.4656 21.7549 145.3274 -99.6838 139.6378 -96.7897 18.1992 -47.5293 -170.4235 73.7639 71.1385 -51.7557 -167.5682 -171.8356 65.2702 -50.5423 -175.6383 -55.1239 63.778 -1.1421 119.3724 -121.7258 174.9452 -2.5223 0.9991 -176.4684 -0.1827 -179.0321 178.8902 0.0408 179.1492 -1.5214 0.0391 179.3685 17.518 -163.6158 139.8371 -41.2967 -104.8859 73.9802 -0.1835 179.8906 -179.0606 1.0135 0.8046 -119.4053 121.0162 -119.7139 120.0762 0.4977 121.0149 0.805 -118.7735 85.7526 -97.2307 -37.503 139.5137 -152.3208 24.6959 179.3752 -0.4406 -2.8181 177.3662 -50.1778 -170.02 71.1778 132.5388 12.6967 -106.1056 179.9 -0.2754 -58.4142 121.4104 58.1491 -122.0263 0.0269 179.4937 -179.3079 0.1589 -179.8911 0.255 0.0368 -179.8172 179.9898 0.5325 -0.1757 -179.6331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 264 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= 16290 NPrTT= 83167 LenC2= 14284 LenP2D= 45360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.48D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00249 0.00275 0.00434 0.00606 0.00802 0.00892 0.00994 0.01040 0.01274 0.01467 0.01574 0.01593 0.01654 0.01957 0.02017 0.02029 0.02047 0.02069 0.02097 0.02111 0.02122 0.02559 0.02617 0.03562 0.03871 0.04036 0.04109 0.04324 0.04423 0.05049 0.05422 0.05472 0.05524 0.05618 0.05860 0.06202 0.06826 0.07001 0.07652 0.08312 0.08382 0.08496 0.08553 0.08912 0.09037 0.09924 0.10060 0.10599 0.10937 0.11439 0.13329 0.15500 0.15728 0.15964 0.15976 0.15997 0.16002 0.16008 0.16009 0.16080 0.16309 0.16769 0.19036 0.20348 0.22178 0.22482 0.23050 0.23310 0.23444 0.24065 0.24648 0.24882 0.24926 0.25090 0.25137 0.25421 0.26661 0.27031 0.27823 0.28182 0.28324 0.29206 0.29649 0.30082 0.30417 0.31063 0.31601 0.31927 0.32341 0.32414 0.32577 0.32599 0.32762 0.33043 0.33053 0.33237 0.33253 0.33302 0.33333 0.33445 0.33752 0.33899 0.34155 0.34367 0.34404 0.34614 0.34783 0.34981 0.35141 0.35491 0.38705 0.39880 0.41454 0.44103 0.44740 0.45442 0.45520 0.46852 0.48119 0.48656 0.50074 0.51706 0.70398 0.86946 1.00998 RFO step: Lambda=-6.69172365D-08. 1 2 0.00091715 0.00000039 0.00000052 0.00000047 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 2.40109 2.65056 2.76957 2.66187 1.88294 2.36247 2.80745 2.80270 2.61785 2.89692 2.98652 2.08509 2.90961 2.08933 2.07642 2.90174 2.64891 2.69004 2.67418 2.86982 2.09035 2.09416 2.66439 2.92069 2.08998 2.09270 2.85605 2.08879 2.08322 2.77783 2.86103 2.90569 2.08592 2.08806 2.66423 2.07061 2.67153 2.06984 2.09119 2.08912 2.09152 2.67749 2.06629 2.07818 2.09262 2.09245 2.05050 1.89278 2.03767 2.10045 2.13259 1.97783 1.95054 1.85641 1.97960 1.86739 1.81805 1.91413 1.91322 1.90481 1.92352 1.91917 1.88873 2.08123 2.26034 1.94155 2.13548 2.07802 2.06844 1.92495 1.91491 1.90326 1.92509 1.92456 1.87018 2.08702 2.09248 2.10367 1.83326 1.93592 1.93303 1.96017 1.93571 1.86713 2.03751 1.87035 1.89976 1.90959 1.85727 1.88475 1.90659 2.31987 2.05429 1.82986 1.98051 1.95744 1.91799 1.90924 1.86847 2.19990 2.17463 1.90865 2.12828 2.09271 2.06219 2.11030 2.10614 2.06675 1.96720 1.86400 1.99158 1.87619 1.88704 1.87214 2.01607 2.17718 2.08992 2.07692 2.08605 2.12018 2.11492 1.96350 2.20454 1.83434 1.94259 1.94295 1.91441 1.91484 1.91325 3.13819 0.00100 -3.14019 1.07185 -1.06833 0.00525 3.12551 -0.47034 1.79255 -2.51721 2.83661 -1.18369 0.78974 1.01668 -1.09735 3.12010 -2.29355 1.87560 -0.19014 2.85604 -0.27241 -0.11099 3.04374 -0.08274 3.11331 -2.33082 0.86522 1.95770 -1.12944 -1.49128 0.65603 2.69019 0.77069 2.91800 -1.33103 2.79469 -1.34118 0.69297 -0.98091 -3.10492 1.13489 1.12690 -0.99711 -3.04049 -3.07558 1.08360 -0.95979 -3.04714 -0.92538 1.14514 0.08357 2.20534 -2.00733 3.08969 -0.13082 -0.03960 3.02307 0.05820 -3.09081 -3.13755 -0.00338 3.08595 -0.06047 -0.00330 3.13347 0.47509 -2.65903 2.59306 -0.54106 -1.62797 1.52109 0.00888 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0.00001 0.00000 -0.00002 -0.00004 -0.00005 -0.00007 -0.00055 -0.00070 -0.00065 -0.00061 -0.00076 -0.00071 0.00022 0.00013 0.00029 0.00020 -0.00013 -0.00011 -0.00013 -0.00012 0.00011 0.00007 0.00011 0.00007 -0.00011 -0.00012 -0.00011 -0.00013 -0.00012 -0.00013 0.00004 0.00002 0.00005 0.00003 0.00065 0.00072 0.00080 0.00073 0.00079 0.00087 0.00069 0.00075 0.00084 0.00064 0.00029 0.00072 0.00036 0.00077 0.00041 -0.00012 0.00016 -0.00003 0.00025 0.00021 0.00013 0.00008 0.00011 0.00003 -0.00002 -0.00025 -0.00052 -0.00033 -0.00060 -0.00039 -0.00066 -0.00002 0.00000 0.00002 0.00004 0.00002 0.00006 0.00003 0.00008 -0.00002 -0.00004 -0.00007 -0.00009 2.40106 2.65055 2.76955 2.66183 1.88293 2.36250 2.80747 2.80270 2.61785 2.89693 2.98660 2.08509 2.90956 2.08935 2.07643 2.90172 2.64883 2.69004 2.67417 2.86985 2.09034 2.09418 2.66437 2.92068 2.08999 2.09267 2.85603 2.08881 2.08322 2.77783 2.86101 2.90574 2.08596 2.08807 2.66423 2.07062 2.67153 2.06985 2.09120 2.08911 2.09154 2.67751 2.06630 2.07818 2.09262 2.09246 2.05051 1.89286 2.03761 2.10061 2.13251 1.97774 1.95061 1.85640 1.97965 1.86734 1.81809 1.91416 1.91319 1.90482 1.92348 1.91925 1.88867 2.08132 2.26018 1.94162 2.13555 2.07795 2.06844 1.92491 1.91492 1.90330 1.92511 1.92454 1.87018 2.08703 2.09248 2.10366 1.83323 1.93593 1.93303 1.96005 1.93581 1.86717 2.03769 1.87028 1.89972 1.90944 1.85735 1.88474 1.90660 2.31971 2.05443 1.82992 1.98044 1.95750 1.91794 1.90930 1.86841 2.19991 2.17466 1.90861 2.12828 2.09270 2.06220 2.11031 2.10612 2.06675 1.96720 1.86403 1.99155 1.87624 1.88697 1.87218 2.01607 2.17720 2.08991 2.07692 2.08605 2.12017 2.11494 1.96342 2.20460 1.83434 1.94260 1.94295 1.91440 1.91484 1.91325 3.13834 0.00110 -3.14021 1.07182 -1.06836 0.00533 3.12525 -0.47076 1.79217 -2.51752 2.83612 -1.18413 0.78936 1.01696 -1.09704 3.12050 -2.29319 1.87600 -0.18965 2.85664 -0.27174 -0.11045 3.04435 -0.08234 3.11371 -2.33047 0.86558 1.95801 -1.12913 -1.49092 0.65626 2.69034 0.77101 2.91819 -1.33091 2.79500 -1.34100 0.69308 -0.98087 -3.10488 1.13490 1.12691 -0.99710 -3.04051 -3.07562 1.08355 -0.95986 -3.04769 -0.92608 1.14449 0.08297 2.20458 -2.00804 3.08992 -0.13069 -0.03931 3.02327 0.05808 -3.09092 -3.13768 -0.00350 3.08606 -0.06040 -0.00319 3.13354 0.47499 -2.65915 2.59295 -0.54119 -1.62809 1.52096 0.00891 -3.13169 -3.14016 0.00242 -0.08958 -2.18261 1.98059 -2.19536 1.99480 -0.12518 1.99957 -0.09345 -2.21344 1.16979 -1.99481 -0.95704 2.16154 -2.98913 0.12946 3.11911 -0.02171 0.04286 -3.09795 -1.01781 -3.07440 1.14323 2.03951 -0.01708 -2.08263 -3.06942 0.07140 -0.93520 2.20562 1.11131 -2.03105 0.00448 3.13661 -3.13233 -0.00020 3.13810 -0.00761 -0.00445 3.13302 3.13799 0.00605 0.00092 -3.13101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000013 0.004815 0.000917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.751607e-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 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 15 17 17 18 18 19 19 19 20 21 23 23 23 16 20 23 22 41 22 6 7 8 9 13 24 10 25 26 12 14 11 17 11 27 28 18 15 29 30 22 31 32 16 19 16 33 34 21 35 20 36 37 38 39 21 40 42 43 44 1.2706 1.4026 1.4656 1.4086 0.9964 1.2502 1.4856 1.4831 1.3853 1.533 1.5804 1.1034 1.5397 1.1056 1.0988 1.5355 1.4017 1.4235 1.4151 1.5186 1.1062 1.1082 1.4099 1.5456 1.106 1.1074 1.5114 1.1053 1.1024 1.47 1.514 1.5376 1.1038 1.105 1.4099 1.0957 1.4137 1.0953 1.1066 1.1055 1.1068 1.4169 1.0934 1.0997 1.1074 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 22 6 6 7 5 5 5 9 9 13 5 5 5 10 10 25 5 5 12 6 6 11 7 7 7 11 11 27 9 9 10 8 8 8 15 15 29 6 6 6 22 22 31 8 8 16 12 12 12 16 16 33 1 1 14 9 9 21 11 11 20 14 14 14 37 37 38 2 2 18 17 17 20 3 3 4 2 2 2 42 42 43 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 41 7 8 8 9 13 24 13 24 24 10 25 26 25 26 26 12 14 14 11 17 17 11 27 28 27 28 28 10 18 18 15 29 30 29 30 30 22 31 32 31 32 32 16 19 19 16 33 34 33 34 34 14 15 15 21 35 35 20 36 36 37 38 39 38 39 39 18 21 21 20 40 40 4 13 13 42 43 44 43 44 44 117.4849 108.4481 116.75 120.3471 122.1885 113.3214 111.7579 106.3642 113.423 106.9934 104.1667 109.6714 109.6193 109.1375 110.2096 109.9604 108.2161 119.2458 129.5079 111.2428 122.3538 119.0619 118.5129 110.2918 109.7162 109.049 110.2993 110.2691 107.1536 119.5772 119.8903 120.5312 105.0381 110.9203 110.7543 112.3095 110.908 106.9785 116.7406 107.1629 108.8482 109.4117 106.4137 107.9881 109.2394 132.9189 117.7024 104.8431 113.4749 112.153 109.893 109.3912 107.0555 126.0453 124.5969 109.3578 121.9412 119.9037 118.1545 120.911 120.673 118.416 112.7125 106.7991 114.1092 107.4978 108.1193 107.2658 115.5125 124.7432 119.7439 118.9986 119.5218 121.4773 121.1762 112.5003 126.3107 105.1001 111.3022 111.3226 109.6874 109.7122 109.6213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 20 20 20 41 41 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 5 5 13 13 24 24 5 5 5 9 9 9 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 14 14 14 5 5 12 12 6 6 17 17 6 6 11 11 7 7 27 27 28 28 9 9 10 10 8 8 8 29 29 29 30 30 30 6 6 31 31 32 32 8 8 19 19 8 8 8 16 16 16 12 12 33 33 34 34 9 9 35 35 11 11 36 36 2 2 18 2 2 2 2 2 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 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 23 23 23 22 22 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 11 11 11 11 17 17 17 17 11 11 11 11 11 11 18 18 18 18 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 16 16 16 16 19 19 19 19 19 19 16 16 16 16 16 16 21 21 21 21 20 20 20 20 21 21 21 18 21 42 43 44 4 13 9 13 24 9 13 24 10 25 26 10 25 26 12 14 12 14 11 17 11 17 11 17 22 31 32 22 31 32 22 31 32 11 27 28 11 27 28 11 27 28 15 29 30 15 29 30 16 19 16 19 10 18 10 18 21 35 21 35 9 18 9 18 9 18 20 36 20 36 16 33 34 16 33 34 16 33 34 3 4 3 4 3 4 1 15 1 15 37 38 39 37 38 39 1 14 1 14 1 14 20 40 20 40 2 21 2 21 17 40 17 179.8053 0.0572 -179.9194 61.4124 -61.211 0.301 179.0788 -26.9484 102.7057 -144.2253 162.5255 -67.8203 45.2486 58.2516 -62.8736 178.7683 -131.4108 107.464 -10.8941 163.639 -15.6082 -6.3593 174.3936 -4.7405 178.3793 -133.5461 49.5737 112.1679 -64.7123 -85.4438 37.588 154.1365 44.1573 167.1891 -76.2624 160.1241 -76.8441 39.7044 -56.202 -177.8986 65.0242 64.5665 -57.13 -174.2073 -176.218 62.0854 -54.9918 -174.5884 -53.0202 65.6115 4.7884 126.3566 -115.0117 177.0264 -7.4954 -2.2688 173.2094 3.3349 -177.0904 -179.7685 -0.1938 176.8119 -3.4647 -0.1891 179.5344 27.2209 -152.3511 148.5713 -31.0007 -93.2759 87.1521 0.5086 -179.4338 -179.9208 0.1368 -5.1703 -125.0955 113.4337 -125.8264 114.2484 -7.2225 114.5275 -5.3977 -126.8686 66.9869 -114.3107 -54.8759 123.8264 -171.3087 7.3937 178.7184 -1.2526 2.4573 -177.5137 -58.3283 -176.1577 65.4978 116.8491 -0.9803 -119.3248 -175.8507 4.1209 -53.5646 126.407 63.6958 -116.3326 0.2577 179.7142 -179.4703 -0.0138 179.7992 -0.4392 -0.2571 179.5045 179.7948 0.3493 0.0566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.1968999999998 AuxInfo=1/0/N:19,23,21,17,12,15,10,7,18,13,14,11,20,9,8,6,16,22,5,1,3,4,2/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,20.1,22.1/rA:44O1OOO1NCCC3C3CC3CCC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s8;s6;s8;s12;s1s14s15;s9;s11;s14;s2s18;s17s20;s3s4s13;s2;s6;s7;s7;s10;s10;s12;s12;s13;s13;s15;s15;s17;s18;s19;s19;s19;s21;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.745399 0.000000 8.249484 6.314465 0.000000 8.794358 5.686307 2.234236 0.000000 4.834156 6.412595 3.530203 4.503450 0.000000 5.472131 5.672883 3.217206 3.417536 1.496914 0.000000 5.969695 6.083492 3.125781 4.604184 1.488396 2.478988 0.000000 3.502332 7.136546 4.924917 5.804136 1.404916 2.499383 2.491111 0.000000 6.413842 4.157573 3.441197 3.289315 2.515078 1.515408 2.839094 3.452078 0.000000 6.564226 4.807444 3.781567 4.875200 2.507053 2.997462 1.534639 3.267785 2.537757 0.000000 6.885137 3.610626 3.706338 4.066249 2.878226 2.563508 2.515807 3.750438 1.410529 1.503109 0.000000 3.602776 7.647019 5.840572 7.011908 2.541670 3.840939 2.891343 1.526778 4.491525 3.436446 4.342631 0.000000 6.477838 6.442710 2.373648 2.451054 2.470073 1.553813 3.174876 3.628730 2.553955 3.989539 3.594400 4.981595 0.000000 2.419239 7.891240 5.853855 6.413240 2.493058 3.086935 3.802687 1.366962 4.169037 4.531669 4.756891 2.392419 4.106699 0.000000 2.424321 8.725340 7.216488 8.227042 3.768503 4.891171 4.390277 2.432155 5.625808 4.883422 5.629613 1.535511 6.045936 2.436724 0.000000 1.207960 8.833218 7.180305 7.865469 3.708714 4.496849 4.777470 2.336885 5.427279 5.391678 5.804826 2.436721 5.567702 1.480790 1.531537 0.000000 7.167663 3.699545 4.200999 3.227814 3.795884 2.506541 4.233621 4.611454 1.403302 3.816655 2.429026 5.731582 3.176968 5.056730 6.713262 6.321353 0.000000 7.979925 2.315625 4.622553 4.666767 4.268335 3.838131 3.795880 5.043182 2.433147 2.495023 1.396473 5.488019 4.769606 5.990366 6.709063 6.946172 2.800760 0.000000 2.961484 8.209105 6.015638 6.148356 3.201384 3.181843 4.677000 2.588512 4.380448 5.437737 5.329447 3.848934 3.873597 1.480116 3.833878 2.550989 4.942877 6.529721 0.000000 8.580683 1.374034 5.196858 4.601795 5.111580 4.304050 4.916761 5.881952 2.789547 3.787255 2.416521 6.532345 5.105434 6.619862 7.633383 7.649245 2.399649 1.406838 6.895865 0.000000 8.230192 2.469133 5.035559 3.955189 4.944690 3.806104 5.115325 5.722985 2.440249 4.325842 2.822994 6.655929 4.464643 6.237135 7.653201 7.390735 1.393977 2.453711 6.218382 1.402684 0.000000 7.870084 5.939514 1.381432 1.207316 3.434459 2.566405 3.546662 4.773028 2.807411 4.081778 3.557644 5.951809 1.496839 5.462808 7.190659 6.894843 3.239250 4.466913 5.340622 4.728434 4.219888 0.000000 10.627647 1.449255 7.235781 6.203797 7.498310 6.562889 7.327008 8.214020 5.082886 6.144725 4.831863 8.850615 7.214685 8.823857 9.846780 9.801763 4.263729 3.659345 8.951656 2.420002 2.872810 6.678618 0.000000 4.838723 6.103569 4.244462 4.087730 2.142633 1.134470 3.421731 2.555957 2.150072 3.874203 3.336152 4.017500 2.172268 2.611000 4.744735 4.031718 2.693793 4.487632 2.329970 4.747536 4.034109 3.398799 6.849590 0.000000 6.830898 6.239221 2.109862 3.905191 2.108291 2.685491 1.121712 3.359633 3.053662 2.186677 2.868628 3.924468 2.810420 4.562871 5.394152 5.666821 4.331503 4.063496 5.206736 5.082569 5.214750 2.827090 7.425694 3.765310 0.000000 5.912970 6.976208 3.876920 5.593572 2.145063 3.439886 1.108867 2.680794 3.916681 2.195711 3.478427 2.558720 4.063944 4.010487 4.055606 4.716331 5.318168 4.662590 5.085311 5.881552 6.175023 4.488808 8.277999 4.265045 1.780964 0.000000 7.572086 4.862849 3.898890 5.188360 3.452081 3.936166 2.173950 4.269816 3.365865 1.109924 2.159180 4.255044 4.689202 5.578462 5.732963 6.385195 4.529011 2.690174 6.504017 4.057496 4.827386 4.476589 6.260193 4.897080 2.463433 2.566496 0.000000 6.104252 5.077737 4.855261 5.877431 2.890993 3.566976 2.189257 3.164558 3.149584 1.111770 2.136881 2.946223 4.788943 4.371243 4.267976 4.961848 4.355957 2.880576 5.463465 4.167922 4.786573 5.081588 6.432925 4.218040 3.108333 2.491584 1.767843 0.000000 4.309915 8.214526 5.717787 7.192232 2.835349 4.301277 2.826887 2.185571 5.029993 3.633917 4.783375 1.105791 5.195106 3.139397 2.193197 3.197167 6.361303 5.959509 4.520573 7.110218 7.302281 6.060410 9.480142 4.662860 3.719907 2.108108 4.245932 3.296165 0.000000 4.321636 6.932488 5.961903 7.084945 2.886650 4.035251 2.878661 2.180908 4.302874 2.906710 3.859316 1.105528 5.322483 3.150356 2.195734 3.208282 5.525312 4.821036 4.557284 5.933283 6.252236 6.106556 8.187277 4.309893 3.992694 2.636906 3.661141 2.135570 1.777221 0.000000 6.297047 7.390827 2.497845 3.233533 2.449970 2.191692 3.129754 3.516180 3.430337 4.299141 4.272359 4.781677 1.117020 3.999707 5.818116 5.386248 4.240363 5.547853 3.856614 6.058443 5.526010 2.149500 8.245624 2.760319 2.694806 3.771667 4.947778 5.061418 4.800646 5.300123 0.000000 6.606434 6.875526 3.265969 2.652852 3.301588 2.186542 4.220197 4.228226 3.131759 4.964135 4.381352 5.693114 1.111774 4.376467 6.571261 5.850783 3.339290 5.454913 3.754761 5.548783 4.654791 2.125230 7.461744 2.270573 3.920757 5.093697 5.718140 5.692071 6.005509 6.096322 1.775628 0.000000 2.775607 8.672229 7.945051 8.863660 4.495538 5.506285 5.008548 3.201185 6.009423 5.195978 5.884710 2.208417 6.803106 3.193671 1.103508 2.176688 7.016666 6.794032 4.525966 7.692101 7.808082 7.889326 9.779622 5.318141 6.083121 4.713781 6.013940 4.390870 2.953208 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2.734860 4.856032 5.183348 2.179267 4.718833 3.437630 6.609018 2.800301 5.410345 7.536961 6.857389 1.095722 3.897313 4.873166 3.419793 2.155487 3.214959 4.940993 2.813255 4.841116 5.919812 5.523531 5.196391 6.780104 7.046391 3.838474 2.319743 8.399844 8.050196 0.000000 9.632824 2.557019 5.838800 6.233911 4.941998 4.769199 4.170901 6.234551 3.450796 2.764515 2.182491 6.958423 5.905522 7.264391 8.406774 8.495664 3.896848 1.095314 7.554801 2.161488 3.430739 5.847585 4.019301 5.317172 4.347383 4.860019 2.511369 3.156196 7.003517 6.666825 6.735684 6.377258 8.904737 9.109173 4.992302 0.000000 3.686292 7.993278 5.950475 6.241016 3.444542 3.188409 4.841061 3.062846 4.265637 5.237497 5.132886 4.372282 3.862975 2.193292 4.502151 3.290062 4.849190 6.284696 1.106611 6.689813 6.059786 5.357884 8.720035 2.204090 5.545604 5.260913 6.334744 4.939656 5.211213 4.773951 3.716096 3.841354 5.037633 5.301594 4.660843 7.087173 0.000000 2.395069 9.587517 6.380945 6.765898 4.332035 4.271063 5.777907 3.480647 5.615952 6.528146 6.566869 4.475580 4.409817 2.117031 4.037866 2.528656 6.198943 7.817397 1.105516 8.239069 7.514482 5.865788 10.286061 3.495788 6.351500 6.035001 7.589907 6.319403 5.270038 5.119820 3.840858 4.375177 4.598378 4.599152 5.835886 8.632360 1.783933 0.000000 3.698274 8.252576 5.001597 5.060303 3.469954 2.923253 4.940948 3.121567 4.241270 5.658894 5.403220 4.474879 2.786409 2.210449 4.555505 3.319912 4.660084 6.610856 1.106783 6.881739 6.023895 4.260395 8.869673 2.225643 5.318885 5.481494 6.724408 5.702416 5.028764 5.217229 2.430580 2.603843 5.379089 5.032435 4.189132 7.533678 1.792027 1.781420 0.000000 9.910418 2.795842 5.993622 4.717145 5.955782 4.709765 6.151206 7.159172 3.450791 5.452858 3.934251 8.476566 5.067999 7.591224 9.596822 9.056912 2.168531 3.449233 7.120350 2.195686 1.093436 5.046956 2.593970 4.886841 6.090128 7.222181 5.930866 5.931465 8.597877 8.696459 6.159235 4.742587 10.376616 10.180906 2.465708 4.344704 6.695509 8.101260 6.562724 0.000000 7.803888 7.001451 0.996407 2.374354 4.184806 4.036215 3.950752 4.972913 4.248378 4.843490 4.674118 5.458023 3.283728 5.855367 6.546962 6.749978 4.765711 5.488180 6.450939 5.905266 5.582251 1.966031 7.771445 5.059499 2.948005 4.601034 5.078406 5.846376 4.780178 6.078039 3.569127 4.057519 7.536989 6.493771 4.910062 6.111051 6.922905 7.348502 5.931845 6.234664 0.000000 12.929566 2.048681 8.603330 7.750121 8.505512 7.644944 8.159743 9.830043 6.129905 6.969146 5.727083 10.900548 8.313261 10.533554 12.229324 11.953729 5.363533 4.430497 10.285188 3.327918 3.961870 8.062302 1.099725 7.946806 8.107744 9.065854 6.922203 7.347075 10.959533 10.817774 9.390435 8.237814 12.859506 12.893892 6.037242 4.485558 9.710412 11.310214 9.928672 3.687782 8.631914 0.000000 11.741930 2.133870 8.043625 6.995817 7.667520 6.626729 7.626777 8.908009 5.205859 6.536710 5.138916 10.136611 7.282737 9.416922 11.338149 10.868694 4.227314 4.092817 8.968703 2.776766 2.877685 7.277055 1.107364 6.735827 7.686445 8.601015 6.777935 6.824135 10.317592 10.142236 8.356397 7.040381 11.989336 12.033900 4.738678 4.518756 8.347395 9.938469 8.576964 2.392480 8.230239 1.804487 0.000000 12.033593 2.134056 7.325427 6.176646 7.671186 6.642750 7.465085 8.993408 5.202809 6.534949 5.137561 10.141249 7.031079 9.639173 11.420760 11.080703 4.222462 4.090267 9.345631 2.775609 2.874419 6.653468 1.107279 7.008663 7.264798 8.471051 6.631187 7.092349 10.128810 10.232695 8.132168 6.873251 12.166582 11.986119 4.729946 4.514212 8.911054 10.368508 8.836741 2.383235 7.305141 1.804692 1.809922 0.000000 0.4947234 0.1360197 0.1291022 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= 263 263 263 263 263 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 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= 16290 NPrTT= 83167 LenC2= 14108 LenP2D= 44652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.41D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 260 260 260 260 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1052.33157118113 -1052.28242306205 0.049148119080 -1052.57361080218 -0.291187740129 -1052.59348892424 -0.019878122067 -1052.77673917888 -0.183250254639 -1052.78345956275 -0.006720383868 -1052.78525303854 -0.001793475794 -1052.78566833262 -0.000415294076 -1052.78568129782 -0.000012965196 -1052.78568434895 -0.000003051128 -1052.78558246322 0.000101885729 -1052.78558304961 -0.000000586396 -1052.78558298347 0.000000066139 -1052.78558344415 -0.000000460680 -1052.78558347832 -0.000000034170 -1052.78558347939 -0.000000001067 -1052.78558347985 -0.000000000463 -1052.78558347983 0.000000000020 -1052.78558347983 0.000000000009 -1052.78558348 19 1.048748623757e+03 -6.411216200781e+03 2.332424546213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.87673986e+00 -1.21082030e+00 6.41688594e-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 8 8 8 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 -0.054008085 0.056074397 -0.040480009 0.009806247 0.002275845 0.008698561 -0.011694828 -0.017082847 0.023240211 0.055970625 0.008652836 -0.038909659 0.003456766 0.018891805 0.010999127 -0.016988139 0.005840512 -0.006283278 -0.002710874 -0.016780769 -0.002487420 0.005722873 -0.017817965 0.009416172 -0.003070074 0.003551929 -0.001134607 -0.005761924 -0.001128331 0.010616310 -0.001045044 -0.003271434 0.005076362 0.000249212 -0.003209505 0.005351260 -0.014027977 -0.003484488 -0.021287663 -0.012013204 0.016895611 -0.000841331 -0.001518289 -0.001510194 0.008552060 0.053132205 -0.051585476 0.035416480 -0.004169272 0.000059474 -0.005955636 -0.001428721 0.000671457 -0.009081421 0.000537289 0.004540728 -0.014597286 -0.003682288 -0.003003372 0.010992649 0.004497138 0.001848428 -0.002246423 -0.036463333 -0.008692854 0.016538888 0.003585938 -0.001013250 0.013078076 0.007173605 -0.018323906 0.015750822 -0.003159736 0.010578137 0.004142455 0.002412806 0.003442123 -0.003897168 -0.000329898 0.000485254 -0.001756101 -0.000631294 -0.001825126 -0.001158833 0.000218829 -0.000232848 0.000373832 0.000251322 -0.001088810 0.000267153 0.007978074 0.005318418 0.001873385 0.004581554 -0.001945872 0.004158781 0.000980386 0.001510405 -0.000910157 -0.001498183 -0.000460895 -0.001360711 -0.001037153 0.000385234 -0.002794388 0.001574541 -0.000232045 0.004268388 -0.002480742 0.002941885 -0.006233975 -0.001655370 0.000437489 0.002565689 0.000390592 -0.004911633 -0.004500539 0.004315237 0.002462183 -0.003681409 0.001374620 0.002896343 -0.003559396 0.005818834 0.003199521 -0.004931976 0.000944689 0.007054728 -0.005853948 0.004401047 -0.002413120 -0.007433324 0.056074397 0.014331596 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1052.81477120752 -1052.81481553240 -0.000044324883 -1052.81475253648 0.000062995920 -1052.81474987679 0.000002659689 -1052.81475362580 -0.000003749009 -1052.81475351685 0.000000108957 -1052.81475372145 -0.000000204609 -1052.81475373168 -0.000000010223 -1052.81475373230 -0.000000000619 -1052.81475373238 -0.000000000080 -1052.81475373240 -0.000000000027 -1052.81475373 11 1.047734103335e+03 -6.342926389203e+03 2.298733846993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.820818 -18.799339 -18.776224 -18.715974 -14.042287 -10.048200 -9.971987 -9.969068 -9.958316 -9.956980 -9.953606 -9.942105 -9.929798 -9.927196 -9.922844 -9.916973 -9.915558 -9.914249 -9.914134 -9.908396 -9.896455 -9.895163 -9.885405 -1.025444 -0.974948 -0.944888 -0.909161 -0.890220 -0.795255 -0.764204 -0.744928 -0.720858 -0.694786 -0.684328 -0.671116 -0.652950 -0.626273 -0.606599 -0.595209 -0.580548 -0.568592 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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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13252 0.85919 0.97340 0.85750 1.17830 1.05294 1.14119 0.33192 0.35980 0.35991 1.13233 0.85936 0.94540 0.90117 0.97048 1.30545 1.15328 0.16931 0.47495 0.35465 1.13238 0.85936 0.95345 0.89453 1.22526 1.05947 1.15725 0.46537 0.28323 0.39588 1.13255 0.85913 0.97865 0.85183 1.03075 1.22520 1.11619 0.28637 0.39588 0.34929 1.15913 0.83108 0.81178 0.72868 0.95962 1.15353 0.97080 0.08057 0.35439 0.09889 1.17434 0.81390 0.72546 0.66160 0.86274 0.91803 0.81502 0.03631 0.14639 0.05790 1.17427 0.81415 0.72840 0.67912 0.91053 0.91489 0.82359 0.11037 0.17841 0.11608 1.17446 0.81393 0.76527 0.35974 0.83320 0.80933 0.89505 -0.05985 0.12319 0.02879 1.17430 0.81384 0.74119 0.47545 0.88097 0.81320 0.91749 -0.09602 0.22382 -0.21258 1.17423 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0.86324 0.75613 0.11865 0.12008 0.10183 1.17435 0.81432 0.74847 0.68790 0.82178 0.96229 0.85095 0.14409 0.18655 0.14593 0.51569 0.19537 0.51068 0.22755 0.51960 0.23273 0.51156 0.26384 0.50973 0.25571 0.51208 0.24504 0.51128 0.25484 0.50424 0.22347 0.50920 0.25957 0.50936 0.24923 0.50858 0.24741 0.51698 0.25174 0.51182 0.22738 0.50956 0.26559 0.50266 0.20953 0.51346 0.25464 0.51527 0.23855 0.47239 0.14743 0.51287 0.24088 0.51174 0.26634 0.51162 0.26452 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 O O O 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 -0.246684 -0.266381 -0.426182 -0.225835 -0.148473 -0.211700 -0.449833 0.256876 0.268349 -0.554467 0.340872 -0.550424 -0.486829 0.103798 -0.520965 0.011013 -0.355313 -0.573480 -0.834339 0.332777 -0.400029 0.195609 -0.536643 0.288945 0.261770 0.247666 0.224596 0.234560 0.242877 0.233881 0.272292 0.231238 0.241409 0.244014 0.231276 0.260804 0.224841 0.287815 0.231902 0.246181 0.380179 0.246247 0.221928 0.223861 0.00000 2.23527600e+00 -6.54659226e-01 1.12552287e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6815 -1.6640 2.8608 6.5751 -156.3360 -135.6711 -132.2875 17.6794 -18.2594 -6.4854 -14.9045 5.7605 9.1440 17.6794 -18.2594 -6.4854 373.9977 -36.6778 56.7462 7.8489 -44.7078 45.7875 -5.5029 18.8491 29.1859 -34.8533 -8870.8504 -1149.9709 -1531.6276 627.9150 -810.2156 13.7229 -135.6445 -91.0691 -143.3785 -1759.1371 -1750.3088 -545.1651 2.1956 -24.8550 41.1987 0 -1052.8147537 8.034E-9 1.208E-5 -11.081136,4.2827659,6.7983701,13.1442218,-13.5753906,-4.8217698 C01 [X(C18H21N1O4)] 2.235276 -0.6546592 1.1255229 @ 0.000019037 0.000008379 0.000015033 0.000003626 -0.000009231 -0.000002241 -0.000005592 0.000012814 -0.000024084 0.000015619 -0.000020181 -0.000022231 -0.000005411 0.000034220 -0.000038036 -0.000004737 -0.000000768 -0.000027847 -0.000000266 0.000027393 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-0.000008396 0.000004233 0.000003300 -0.000000500 -0.000001998 0.000000855 -0.000000483 -0.000004424 0.000002949 0.000018553 -0.000003092 0.000006616 0.000003861 0.000001485 0.000003421 0.000014653 -0.000003745 -0.000000910 0.000000976 -0.000003604 -0.000001515 -0.000009920 -0.000000811 0.000002641 0.000001824 -0.000009199 -0.000000951 0.000002657 -0.000005575 -0.000003189 0.000000558 -0.000009286 -0.000003330 294.1968999999998 AuxInfo=1/0/N:19,23,21,17,12,15,10,7,18,13,14,11,20,9,8,6,16,22,5,1,3,4,2/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,20.1,22.1/rA:44O1OOO1NCCC3C3CC3CCC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s8;s6;s8;s12;s1s14s15;s9;s11;s14;s2s18;s17s20;s3s4s13;s2;s6;s7;s7;s10;s10;s12;s12;s13;s13;s15;s15;s17;s18;s19;s19;s19;s21;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000289271 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1968999999998 0 1 AuxInfo=1/0/N:19,23,21,17,12,15,10,7,18,13,14,11,20,9,8,6,16,22,5,1,3,4,2/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,20.1,22.1/rA:44O1OOO1NCCC3C3CC3CCC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s8;s6;s8;s12;s1s14s15;s9;s11;s14;s2s18;s17s20;s3s4s13;s2;s6;s7;s7;s10;s10;s12;s12;s13;s13;s15;s15;s17;s18;s19;s19;s19;s21;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29451.inp" -scrdir="/scratch/" chk=000289271-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289271 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 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000283 0.000065 0.054284 0.015585 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.255273e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1943.6437360263 272 636 272 84 84 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 0 294.1968999999998 AuxInfo=1/0/N:19,23,21,17,12,15,10,7,18,13,14,11,20,9,8,6,16,22,5,1,3,4,2/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,20.1,22.1/rA:44O1OOO1NCCC3C3CC3CCC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s8;s6;s8;s12;s1s14s15;s9;s11;s14;s2s18;s17s20;s3s4s13;s2;s6;s7;s7;s10;s10;s12;s12;s13;s13;s15;s15;s17;s18;s19;s19;s19;s21;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.048954 0.000000 6.866899 6.860746 0.000000 7.897310 6.351742 2.317391 0.000000 4.882849 6.517805 3.254582 4.533511 0.000000 5.470054 5.776488 3.142517 3.599375 1.485639 0.000000 6.057743 6.125637 3.232205 4.869078 1.483123 2.527895 0.000000 3.564460 7.851586 4.006651 5.389943 1.385309 2.491150 2.511516 0.000000 6.930857 4.244737 3.593309 3.665599 2.521984 1.532984 2.833705 3.797263 0.000000 7.109630 4.922628 4.253917 5.433247 2.471383 2.994549 1.539699 3.637226 2.542979 0.000000 7.611443 3.694244 4.141713 4.646749 2.889392 2.590756 2.509733 4.230264 1.423506 1.518641 0.000000 3.673147 8.873703 4.601696 6.406536 2.521002 3.881331 2.930330 1.535534 5.039659 4.201856 5.179662 0.000000 5.588992 6.593956 2.428533 2.466746 2.538787 1.580397 3.502262 3.152668 2.602659 4.285940 3.807332 4.417980 0.000000 2.444028 8.634133 4.866135 5.865045 2.520853 3.051116 3.854137 1.401741 4.495833 4.830194 5.193199 2.425381 3.445637 0.000000 2.489450 10.225687 5.679799 7.332396 3.756443 4.902417 4.435992 2.445030 6.236173 5.670182 6.553082 1.545565 5.218736 2.454278 0.000000 1.270604 10.024340 5.803627 7.023381 3.699994 4.462896 4.807773 2.341710 5.906493 5.909610 6.491656 2.443493 4.707098 1.469963 1.537626 0.000000 7.833362 3.754934 4.269031 3.500862 3.827891 2.541678 4.221943 5.003024 1.415114 3.832730 2.439695 6.340793 3.069396 5.471170 7.435183 6.927462 0.000000 8.979156 2.382018 5.147636 5.320862 4.299249 3.874928 3.786055 5.633933 2.452484 2.543554 1.409936 6.544721 4.957628 6.564810 7.938942 7.878625 2.801730 0.000000 2.938601 8.528007 5.472945 5.879320 3.317319 3.174739 4.785339 2.673455 4.516012 5.487645 5.471242 3.919628 3.461713 1.513992 3.871408 2.553851 5.156274 6.728426 0.000000 9.685729 1.402614 5.645940 5.214591 5.177754 4.376910 4.920405 6.507114 2.845660 3.848362 2.456500 7.591595 5.218924 7.263658 8.908222 8.665150 2.435568 1.413714 7.168447 0.000000 9.172837 2.497995 5.266065 4.370448 4.991866 3.856288 5.101077 6.245243 2.470068 4.359677 2.841038 7.507641 4.428452 6.794178 8.689541 8.247919 1.409851 2.448187 6.479995 1.416868 0.000000 6.817155 6.427914 1.408603 1.250165 3.366336 2.632738 3.777665 4.172833 3.051569 4.550150 4.015565 5.156446 1.511357 4.736920 6.109220 5.872102 3.355842 4.963523 4.944682 5.160812 4.461488 0.000000 11.944282 1.465591 7.689801 6.760561 7.589100 6.645265 7.356363 8.900983 5.151653 6.253842 4.906940 10.033382 7.268578 9.553989 11.323354 10.989760 4.298181 3.723006 9.264412 2.452084 2.889675 7.065496 0.000000 5.045009 6.156541 4.149203 4.333201 2.085248 1.103385 3.349863 2.645753 2.134526 3.657732 3.219793 4.165930 2.137445 2.730473 4.939637 4.200016 2.827459 4.405554 2.406516 4.780379 4.137732 3.476423 6.929963 0.000000 6.623235 6.132544 2.368439 4.205088 2.126789 2.819645 1.105623 3.148340 3.015361 2.183857 2.798256 3.492362 3.350022 4.450955 4.958571 5.381134 4.250906 3.937493 5.356278 4.957502 5.090911 3.180625 7.304901 3.834831 0.000000 5.898738 7.023337 3.923257 5.802992 2.115543 3.449860 1.098794 2.593276 3.898644 2.175566 3.462956 2.407900 4.361527 3.982347 3.947874 4.633950 5.300906 4.654384 5.152373 5.885612 6.160055 4.662751 8.314761 4.139129 1.785856 0.000000 8.021067 4.927948 4.668446 5.961774 3.429243 4.001259 2.177944 4.536726 3.403986 1.106166 2.166898 4.844768 5.152922 5.810627 6.364810 6.791449 4.565540 2.692325 6.560192 4.081541 4.855200 5.163235 6.338543 4.738978 2.500859 2.525638 0.000000 6.871303 5.333785 5.173756 6.313000 2.752335 3.391143 2.170834 3.653950 3.089892 1.108184 2.168036 4.178210 4.859503 4.720658 5.537639 5.729140 4.343289 3.047667 5.343439 4.325447 4.857469 5.384245 6.667154 3.758108 3.090299 2.470825 1.781785 0.000000 4.445972 8.939574 4.034036 6.074894 2.797087 4.123987 2.848778 2.189478 5.198111 4.294662 5.289782 1.105967 4.421692 3.212440 2.215785 3.256171 6.492300 6.621427 4.670416 7.680017 7.628004 4.845636 10.108033 4.648078 3.076830 2.282079 4.771890 4.517476 0.000000 4.324116 8.773939 5.264269 7.104534 2.878270 4.331173 2.931132 2.188462 5.261302 3.931199 5.125976 1.107407 5.154148 3.139528 2.199256 3.163312 6.632116 6.405597 4.547776 7.572810 7.674833 5.865392 10.019948 4.596006 3.685370 2.143805 4.459863 3.707259 1.778989 0.000000 4.714864 7.627965 2.657988 3.182806 2.597684 2.179542 3.703225 2.709848 3.510179 4.770915 4.592380 3.837589 1.105342 2.812092 4.406886 3.877765 4.130824 5.851186 3.031082 6.241862 5.506487 2.148585 8.352314 2.546226 3.604742 4.340492 5.642940 5.252915 3.839635 4.733350 0.000000 5.930816 6.680069 3.333343 2.567105 3.430643 2.199685 4.482854 3.959343 2.975204 5.071636 4.349069 5.328002 1.102392 3.940135 5.974820 5.225759 2.964879 5.346410 3.515776 5.340289 4.306352 2.107381 7.155171 2.320471 4.385613 5.376441 5.977565 5.569818 5.433254 6.067025 1.785960 0.000000 2.797005 10.843002 6.681639 8.375179 4.530790 5.745732 5.082670 3.260770 6.999430 6.175568 7.182843 2.228538 6.223427 3.236001 1.103823 2.176640 8.238189 8.528205 4.553510 9.567428 9.441923 7.141977 11.991086 5.709150 5.715544 4.442797 6.810754 5.881247 2.950835 2.382520 5.460828 6.963448 0.000000 2.847748 10.898417 5.707035 7.426480 4.397430 5.480010 5.000566 3.166406 6.854091 6.371713 7.229953 2.213060 5.512625 3.164253 1.104954 2.171040 8.013651 8.624029 4.515221 9.567618 9.299159 6.239524 11.973068 5.619696 5.316580 4.510763 7.000973 6.379494 2.385544 2.990869 4.583451 6.282690 1.776177 0.000000 7.642230 4.645079 4.394641 3.199160 4.190866 2.734860 4.856032 5.183347 2.179266 4.718832 3.437630 6.609017 2.800300 5.410344 7.536960 6.857387 1.095721 3.897312 4.873166 3.419793 2.155487 3.214959 4.940993 2.813255 4.841115 5.919812 5.523530 5.196390 6.780103 7.046391 3.838473 2.319743 8.399843 8.050195 0.000000 9.632824 2.557018 5.838800 6.233911 4.941998 4.769200 4.170902 6.234551 3.450796 2.764516 2.182491 6.958423 5.905522 7.264392 8.406774 8.495664 3.896848 1.095314 7.554801 2.161488 3.430739 5.847585 4.019300 5.317172 4.347383 4.860019 2.511369 3.156196 7.003517 6.666825 6.735684 6.377258 8.904737 9.109173 4.992302 0.000000 3.686291 7.993278 5.950475 6.241016 3.444542 3.188410 4.841061 3.062847 4.265637 5.237497 5.132887 4.372282 3.862975 2.193291 4.502151 3.290061 4.849190 6.284696 1.106611 6.689813 6.059787 5.357884 8.720035 2.204090 5.545604 5.260914 6.334745 4.939656 5.211213 4.773951 3.716096 3.841353 5.037632 5.301594 4.660843 7.087174 0.000000 2.395068 9.587517 6.380945 6.765898 4.332035 4.271063 5.777907 3.480647 5.615952 6.528146 6.566869 4.475580 4.409817 2.117031 4.037865 2.528656 6.198943 7.817397 1.105516 8.239068 7.514482 5.865789 10.286060 3.495789 6.351500 6.035002 7.589907 6.319402 5.270038 5.119820 3.840858 4.375177 4.598378 4.599151 5.835886 8.632360 1.783933 0.000000 3.698274 8.252576 5.001597 5.060303 3.469954 2.923253 4.940947 3.121568 4.241269 5.658894 5.403221 4.474879 2.786409 2.210449 4.555505 3.319911 4.660084 6.610856 1.106783 6.881738 6.023894 4.260395 8.869672 2.225643 5.318886 5.481494 6.724408 5.702415 5.028764 5.217229 2.430580 2.603843 5.379089 5.032436 4.189131 7.533678 1.792026 1.781421 0.000000 9.910418 2.795841 5.993622 4.717146 5.955783 4.709765 6.151206 7.159172 3.450792 5.452858 3.934251 8.476566 5.067999 7.591225 9.596822 9.056912 2.168531 3.449232 7.120350 2.195685 1.093436 5.046956 2.593969 4.886842 6.090128 7.222181 5.930866 5.931464 8.597878 8.696459 6.159235 4.742588 10.376616 10.180907 2.465709 4.344704 6.695509 8.101260 6.562724 0.000000 7.803887 7.001451 0.996407 2.374354 4.184806 4.036215 3.950752 4.972913 4.248378 4.843490 4.674118 5.458022 3.283728 5.855367 6.546961 6.749977 4.765711 5.488180 6.450939 5.905266 5.582252 1.966031 7.771445 5.059499 2.948005 4.601034 5.078406 5.846376 4.780177 6.078038 3.569127 4.057519 7.536988 6.493771 4.910061 6.111051 6.922905 7.348501 5.931845 6.234665 0.000000 12.929566 2.048681 8.603330 7.750122 8.505512 7.644945 8.159743 9.830044 6.129905 6.969146 5.727083 10.900548 8.313261 10.533554 12.229325 11.953729 5.363533 4.430497 10.285189 3.327918 3.961870 8.062301 1.099725 7.946807 8.107744 9.065854 6.922203 7.347076 10.959533 10.817774 9.390435 8.237814 12.859506 12.893893 6.037242 4.485558 9.710413 11.310215 9.928672 3.687781 8.631915 0.000000 11.741929 2.133869 8.043624 6.995817 7.667520 6.626729 7.626777 8.908009 5.205859 6.536710 5.138916 10.136611 7.282737 9.416922 11.338149 10.868693 4.227313 4.092817 8.968703 2.776766 2.877685 7.277055 1.107364 6.735827 7.686445 8.601014 6.777935 6.824134 10.317592 10.142236 8.356397 7.040381 11.989335 12.033900 4.738678 4.518755 8.347395 9.938469 8.576963 2.392479 8.230239 1.804487 0.000000 12.033593 2.134056 7.325427 6.176647 7.671187 6.642750 7.465086 8.993408 5.202810 6.534950 5.137561 10.141249 7.031080 9.639173 11.420761 11.080703 4.222462 4.090267 9.345632 2.775609 2.874419 6.653468 1.107279 7.008663 7.264798 8.471051 6.631187 7.092349 10.128810 10.232695 8.132168 6.873251 12.166582 11.986120 4.729947 4.514212 8.911055 10.368508 8.836741 2.383235 7.305142 1.804691 1.809921 0.000000 C18H21NO4 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 0 294.1968999999998 AuxInfo=1/0/N:19,23,21,17,12,15,10,7,18,13,14,11,20,9,8,6,16,22,5,1,3,4,2/CRV:3.3,4.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,20.1,22.1/rA:44O1OOO1NCCC3C3CC3CCC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s9s10;s8;s6;s8;s12;s1s14s15;s9;s11;s14;s2s18;s17s20;s3s4s13;s2;s6;s7;s7;s10;s10;s12;s12;s13;s13;s15;s15;s17;s18;s19;s19;s19;s21;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4947234 0.1360197 0.1291022 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= 16290 NPrTT= 83167 LenC2= 14108 LenP2D= 44652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.41D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 260 260 260 260 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1052.36288343527 -1051.69339571369 0.669487721578 -1051.67743652081 0.015959192879 -1052.64221527254 -0.964778751730 -1052.71053861026 -0.068323337719 -1052.78735766210 -0.076819051836 -1052.81186211451 -0.024504452409 -1052.81421251285 -0.002350398348 -1052.81455404494 -0.000341532085 -1052.81460615707 -0.000052112129 -1052.81460909978 -0.000002942708 -1052.81483002408 -0.000220924303 -1052.81482951848 0.000000505596 -1052.81483054207 -0.000001023589 -1052.81483066773 -0.000000125659 -1052.81483074187 -0.000000074141 -1052.81483074908 -0.000000007206 -1052.81483074943 -0.000000000351 -1052.81483074963 -0.000000000197 -1052.81483074958 0.000000000045 -1052.81483075 20 1.047733602300e+03 -6.342925679664e+03 2.298733510589e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680134. IVT= 244306 IEndB= 244306 NGot= 939524096 MDV= 250017035 LenX= 250017035 LenY= 249942610 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= 37128 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699448821. 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= 37128 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= 1.58D-14 1.00D-09 XBig12= 6.66D+02 1.01D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 2.72D+02 3.40D+00. 132 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 5.86D-01 7.33D-02. 132 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 4.01D-04 1.58D-03. 87 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 4.59D-08 1.83D-05. 9 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 5.49D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 1.93D-15 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 626 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.126 5.909 170.572 -8.723 25.519 177.576 556.472 1.001 319.112 -57.187 82.385 344.572 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5221.900S 2018-04-13T17:43:29.000+02:00 -18.82082 -18.79934 -18.77623 -18.71598 -14.04230 -10.04821 -9.97199 -9.96908 -9.95832 -9.95698 -9.95362 -9.94210 -9.92981 -9.92720 -9.92285 -9.91698 -9.91555 -9.91425 -9.91414 -9.90840 -9.89649 -9.89517 -9.88542 -1.02544 -0.97495 -0.94489 -0.90917 -0.89023 -0.79525 -0.76421 -0.74493 -0.72086 -0.69479 -0.68433 -0.67112 -0.65295 -0.62627 -0.60660 -0.59521 -0.58055 -0.56859 -0.54908 -0.52609 -0.49965 -0.48062 -0.47420 -0.46018 -0.45083 -0.44363 -0.43176 -0.42657 -0.42370 -0.42118 -0.41889 -0.41150 -0.41022 -0.39066 -0.38626 -0.37860 -0.37606 -0.36881 -0.36588 -0.36274 -0.35623 -0.35182 -0.34337 -0.33944 -0.33606 -0.33051 -0.32474 -0.32088 -0.31925 -0.30536 -0.30007 -0.29282 -0.28549 -0.28523 -0.27790 -0.26010 -0.24032 -0.22992 -0.19940 -0.17491 -0.17403 -0.06680 -0.05080 -0.04505 -0.03538 0.02599 0.03341 0.03733 0.06779 0.06867 0.08063 0.08228 0.08544 0.08824 0.09352 0.09745 0.10281 0.10778 0.11815 0.12061 0.13473 0.13540 0.14089 0.14459 0.14975 0.15681 0.15740 0.16183 0.16273 0.16491 0.16650 0.17771 0.18249 0.18614 0.18969 0.19088 0.19281 0.20074 0.21222 0.21655 0.22315 0.22585 0.23106 0.23359 0.23983 0.25002 0.25923 0.26617 0.27276 0.27990 0.28116 0.28408 0.29164 0.29379 0.29824 0.30513 0.30597 0.31134 0.32436 0.32803 0.33109 0.33850 0.34698 0.35621 0.35886 0.36430 0.37352 0.37731 0.38118 0.39175 0.39321 0.39764 0.40083 0.40432 0.40926 0.41622 0.42498 0.43000 0.43683 0.43841 0.44842 0.45382 0.46147 0.47519 0.47660 0.48431 0.49167 0.49198 0.51054 0.51163 0.52377 0.53811 0.54198 0.54907 0.55764 0.56624 0.57504 0.59350 0.59891 0.60851 0.61774 0.62743 0.63725 0.67081 0.67567 0.70542 0.71052 0.72149 0.72625 0.74552 0.76861 0.78104 0.79191 0.80353 0.80516 0.82211 0.83240 0.84358 0.84833 0.86364 0.87077 0.88182 0.91486 0.91596 0.92980 0.93719 0.94574 0.96898 0.97334 0.98647 0.99904 1.00704 1.01875 1.03637 1.04182 1.06173 1.07702 1.07838 1.08641 1.09357 1.10494 1.11666 1.13384 1.14719 1.15429 1.17342 1.18040 1.19306 1.21091 1.21721 1.23516 1.26409 1.28019 1.28642 1.29622 1.36907 1.38072 1.40635 1.46629 1.48525 1.49918 1.58367 1.60713 1.70037 1.72885 1.78648 22.29955 22.38023 22.42863 22.50636 22.53068 22.56486 22.57003 22.58606 22.59127 22.63526 22.64814 22.65396 22.67945 22.68787 22.71780 22.72804 22.76036 22.79564 31.55577 41.44708 41.53023 41.55338 41.58559 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 O O O 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 -0.246724 -0.266355 -0.426173 -0.225777 -0.148765 -0.211953 -0.449677 0.257326 0.267926 -0.554401 0.340923 -0.550484 -0.486942 0.103495 -0.521110 0.011263 -0.355064 -0.573491 -0.834269 0.332614 -0.399788 0.195580 -0.536659 0.289033 0.261741 0.247619 0.224573 0.234559 0.242861 0.233864 0.272348 0.231277 0.241436 0.244037 0.231278 0.260837 0.224880 0.287827 0.231934 0.246146 0.380206 0.246239 0.221942 0.223869 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N C C C C C C C C C C C C C C C C C C -0.246724 -0.266355 -0.045968 -0.225777 -0.148765 0.077080 0.059683 0.257326 0.267926 -0.095269 0.340923 -0.073759 0.016684 0.103495 -0.035637 0.011263 -0.123785 -0.312653 -0.089628 0.332614 -0.153642 0.195580 0.155390 0.00000 2.26817833e+00 -4.76054144e-01 -1.14849407e+00 3.22126011e+02 5.90907039e+00 1.70571786e+02 -8.72332894e+00 2.55190761e+01 1.77575751e+02 -0.7157 -0.0004 0.0005 0.0007 3.2910 9.8558 18.8463 23.1631 40.5066 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 18.5244 23.0283 40.3766 54.7251 59.1757 82.5606 93.8396 114.9546 130.4338 137.7747 161.2759 178.9342 204.3020 222.4337 233.3928 234.6543 261.0751 271.6696 288.8997 304.9406 323.0655 355.6246 372.8158 396.9676 434.2752 441.3837 468.4445 507.4496 522.7910 535.8119 539.6281 552.6926 562.1986 586.6681 588.6681 616.2073 638.3309 664.2388 678.3688 701.3328 715.0123 721.9481 754.3034 806.3809 828.4541 849.3381 852.6604 876.8542 888.1508 898.9457 932.3394 943.7240 962.8970 977.2587 1000.3722 1005.3504 1016.3690 1021.2581 1038.4639 1051.0325 1067.8990 1079.7349 1099.5395 1113.7493 1131.7481 1139.3332 1146.3315 1168.3556 1180.9155 1187.4113 1197.5357 1213.6089 1221.3004 1229.7239 1243.4665 1245.8254 1265.1090 1282.5662 1285.5174 1296.3446 1305.4552 1334.5965 1347.5039 1354.3789 1371.3079 1387.6080 1390.4012 1406.9515 1431.2391 1441.5430 1444.7456 1448.7157 1451.8661 1466.2230 1469.1187 1471.6819 1474.2265 1485.8807 1497.8988 1499.5437 1573.9762 1585.3787 1624.9160 1630.3344 1662.0196 2960.1394 2961.7386 2978.9299 2982.6050 3013.2085 3017.5799 3017.8265 3034.4219 3035.4887 3041.5348 3043.1720 3050.4979 3058.9517 3077.3311 3092.6088 3111.4149 3126.7639 3134.2166 3146.7578 3169.4873 3504.8341 6.6344 5.2565 6.7669 4.0729 4.5423 5.0617 4.1666 4.4800 2.3166 4.2705 3.3345 4.2338 3.3367 1.0409 3.9725 1.2787 3.4205 2.9955 2.9615 3.1205 3.6610 3.7171 3.9837 4.0318 2.7119 3.3253 3.0970 4.0739 4.2657 4.1383 4.5495 3.9766 2.7774 2.8400 3.1822 3.7808 1.4543 4.3808 3.3969 4.1840 4.0335 5.1212 3.9689 1.5132 2.8320 1.6388 3.2178 2.4192 2.0633 2.5344 2.0347 1.4526 2.5882 3.3664 2.0126 3.9106 2.8976 2.2599 1.4571 2.2273 3.5513 2.3101 2.6695 1.2593 1.8926 1.1950 1.4735 2.6914 1.4866 1.4364 1.2707 1.1409 1.3959 1.4245 1.7499 1.7018 3.0428 1.5134 1.5459 2.8772 1.5706 1.5013 1.5536 1.5092 1.8697 3.0259 1.4093 3.3005 2.1029 1.5524 1.0927 1.1043 1.1088 1.1102 1.0495 1.0739 1.0802 1.1079 1.0509 2.5593 9.2907 7.6885 8.6498 7.1062 8.0745 1.0361 1.0329 1.0625 1.0601 1.0680 1.0620 1.0630 1.0997 1.0858 1.0948 1.0969 1.1041 1.0970 1.1021 1.1003 1.0964 1.0994 1.0888 1.0918 1.0942 1.0638 0.0013 0.0016 0.0065 0.0072 0.0094 0.0203 0.0216 0.0349 0.0232 0.0478 0.0511 0.0799 0.0821 0.0303 0.1275 0.0415 0.1374 0.1303 0.1456 0.1710 0.2251 0.2770 0.3262 0.3743 0.3013 0.3817 0.4004 0.6181 0.6869 0.7000 0.7806 0.7157 0.5172 0.5759 0.6497 0.8458 0.3491 1.1388 0.9210 1.2125 1.2149 1.5727 1.3305 0.5797 1.1452 0.6965 1.3784 1.0959 0.9589 1.2067 1.0421 0.7622 1.4139 1.8943 1.1867 2.3288 1.7635 1.3887 0.9258 1.4497 2.3862 1.5868 1.9015 0.9203 1.4283 0.9139 1.1409 2.1646 1.2215 1.1933 1.0736 0.9900 1.2268 1.2692 1.5941 1.5562 2.8693 1.4668 1.5052 2.8488 1.5770 1.5754 1.6621 1.6310 2.0715 3.4327 1.6052 3.8493 2.5380 1.9006 1.3437 1.3655 1.3770 1.4062 1.3346 1.3703 1.3832 1.4412 1.3892 3.3907 13.5611 11.3857 13.4561 11.1287 13.1413 5.3492 5.3381 5.5554 5.5561 5.7130 5.6977 5.7037 5.9659 5.8947 5.9669 5.9852 6.0533 6.0477 6.1491 6.2003 6.2537 6.3330 6.3020 6.3695 6.4762 7.6989 0.9580 0.8790 0.2875 0.4721 5.6555 1.8188 3.2236 3.4867 1.3563 4.2430 1.1993 1.1968 4.6640 0.2683 0.7730 0.3118 0.5486 2.7331 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