Gaussian 09 GINC-KIMIK2024 CBGUSER 000212902 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.1439999999999 0 1 AuxInfo=1/0/N:17,11,9,16,10,14,12,6,13,8,7,15,5,4,2,3,1/CRV:12.3,16.1/rA:44OOO1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;;s4s12;s12;s1s3s4;s14;s16;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s12;s12;s14;s14;s13;s13;s4;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29206.inp" -scrdir="/scratch/" chk=000212902.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 000212902 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 14 16 16 16 17 17 17 7 15 8 32 15 13 15 39 6 7 8 9 10 18 19 20 21 22 23 24 25 26 11 27 28 29 30 31 13 14 33 34 37 38 16 35 36 17 40 41 42 43 44 1.4616 1.3892 1.4343 0.9793 1.2133 1.4861 1.3967 1.021 1.5458 1.5444 1.5553 1.5342 1.5344 1.1076 1.1083 1.1039 1.1062 1.105 1.104 1.0942 1.0962 1.0999 1.5274 1.1065 1.1134 1.0956 1.0964 1.0953 1.5351 1.5328 1.1092 1.1087 1.1138 1.1177 1.5357 1.1075 1.1066 1.5266 1.1079 1.1079 1.0961 1.096 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 13 13 15 6 6 6 7 7 8 5 5 5 10 10 18 1 1 1 5 5 20 2 2 2 5 5 22 5 5 5 24 24 25 6 6 6 11 11 27 10 10 10 29 29 30 13 13 13 14 14 33 4 4 4 12 12 37 12 12 12 16 16 35 1 1 3 14 14 14 17 17 40 16 16 16 42 42 43 1 2 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 32 15 39 39 7 8 9 8 9 9 10 18 19 18 19 19 5 20 21 20 21 21 5 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 29 30 31 30 31 31 14 33 34 33 34 34 12 37 38 37 38 38 16 35 36 35 36 36 3 4 4 17 40 41 40 41 41 42 43 44 43 44 44 116.7022 110.0092 118.0939 115.9673 117.5738 111.4744 107.3861 111.765 109.338 107.7577 109.0842 114.2601 109.0543 109.0986 109.2519 108.9082 105.9381 108.5184 102.8389 110.1918 112.5116 112.4366 109.9051 111.7121 102.6666 109.1771 111.5961 111.2095 110.1533 112.4719 111.221 110.785 107.1876 108.2875 106.6317 111.4361 110.3345 109.757 109.6417 109.3717 106.1571 111.6069 110.8678 111.8556 107.1763 107.6412 107.4642 112.8357 108.663 109.9443 109.7699 110.2118 105.1175 113.3521 107.0095 108.5422 111.0347 109.8319 106.8127 111.3702 110.0447 110.2745 109.6689 109.5173 105.8131 123.6725 107.9586 128.1835 111.6467 109.9111 109.92 109.6909 109.7144 105.79 111.7208 111.7455 111.1348 107.3984 107.2989 107.2982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 7 7 32 32 32 15 15 15 39 39 39 13 13 39 39 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 18 18 18 19 19 19 6 6 6 27 27 27 28 28 28 14 14 14 33 33 33 34 34 34 13 13 13 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 14 14 14 40 40 40 41 41 41 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 7 7 7 15 15 8 8 8 13 13 13 13 13 13 15 15 15 15 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 5 20 21 3 4 5 22 23 12 37 38 12 37 38 1 3 1 3 10 18 19 10 18 19 10 18 19 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 24 25 26 24 25 26 24 25 26 11 27 28 11 27 28 11 27 28 29 30 31 29 30 31 29 30 31 4 37 38 4 37 38 4 37 38 16 35 36 16 35 36 16 35 36 17 40 41 17 40 41 17 40 41 42 43 44 42 43 44 42 43 44 112.9379 -127.6906 -10.5693 -1.0341 174.3742 -70.5205 169.774 52.8994 -85.6866 151.5672 36.6288 61.8374 -60.9089 -175.8473 161.4947 -23.3675 14.4918 -170.3703 -59.0804 178.3527 63.0734 -178.8199 58.6133 -56.666 61.5813 -60.9856 -176.2649 -64.611 -177.7209 57.5385 53.9672 -59.1427 176.1167 172.4067 59.2968 -65.4438 -176.9518 -62.6549 60.7864 61.9548 176.2517 -60.307 -55.6546 58.6423 -177.9164 -72.2323 48.0101 166.4213 50.5719 170.8144 -70.7745 169.1742 -70.5833 47.8278 -173.8605 -51.813 64.8304 -51.4013 70.6463 -172.7104 63.8815 -174.071 -57.4276 -59.45 -178.8511 61.2181 178.103 58.702 -61.2289 62.0831 -57.3179 -177.2488 -71.0909 49.4007 167.3133 166.9301 -72.5783 45.3343 52.3855 172.8771 -69.2103 -177.6215 -55.7844 60.5755 -56.268 65.5691 -178.071 59.0504 -179.1125 -62.7526 -179.752 58.2891 -57.757 58.1932 -63.7657 -179.8118 -57.5109 -179.4698 64.4842 -60.0322 60.3272 -179.8446 62.0535 -177.5871 -57.7589 177.8545 -61.7861 58.042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 264 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= 12246 NPrTT= 60469 LenC2= 10967 LenP2D= 34359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.36D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00270 0.00294 0.00313 0.00325 0.00337 0.00340 0.00372 0.00389 0.00441 0.00530 0.00627 0.00852 0.01298 0.01851 0.02316 0.03275 0.03386 0.03477 0.03480 0.03613 0.04049 0.04569 0.04639 0.04754 0.04784 0.04801 0.04813 0.04872 0.05001 0.05280 0.05345 0.05447 0.05465 0.05496 0.05500 0.05551 0.05573 0.05634 0.05950 0.06258 0.06920 0.08211 0.08345 0.08407 0.08518 0.08971 0.09548 0.11675 0.11957 0.12087 0.12209 0.12262 0.12335 0.12568 0.12842 0.14037 0.14134 0.14698 0.15269 0.15604 0.15839 0.15985 0.15995 0.15998 0.16002 0.16017 0.16033 0.16073 0.16183 0.16873 0.21504 0.21903 0.21925 0.21985 0.22049 0.22321 0.23086 0.23955 0.24762 0.25129 0.25869 0.28036 0.28548 0.28835 0.28907 0.29117 0.29387 0.29600 0.29645 0.30392 0.30769 0.31802 0.31893 0.32237 0.32435 0.32681 0.32746 0.32790 0.32829 0.32853 0.32904 0.32917 0.32979 0.33022 0.33203 0.33263 0.33283 0.33414 0.33666 0.33805 0.34081 0.34099 0.34124 0.34139 0.34171 0.34204 0.34315 0.34536 0.39527 0.41862 0.44202 0.44555 0.49784 0.51555 0.87199 RFO step: Lambda=-7.95793252D-08. 1 2 0.00122139 0.00000068 0.00000040 0.00000015 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 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 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 2.82161 2.67768 2.77823 1.87442 2.37804 2.78367 2.59663 1.92746 2.94507 2.92437 2.95163 2.93139 2.92096 2.10070 2.09740 2.08312 2.08324 2.08603 2.09663 2.08957 2.08947 2.08884 2.91887 2.09292 2.09117 2.09031 2.08909 2.09188 2.92289 2.91956 2.09635 2.09328 2.09278 2.08542 2.92200 2.09945 2.09799 2.91727 2.09596 2.09553 2.09092 2.09084 2.08885 2.03462 1.87062 2.12856 2.09908 2.05424 1.95825 1.87214 1.95542 1.90768 1.86337 1.90658 2.03497 1.88299 1.89733 1.89730 1.89086 1.85212 1.94612 1.82201 1.89309 1.92606 1.95073 1.92141 1.98338 1.83118 1.92448 1.91382 1.91127 1.89674 1.95689 1.92713 1.92010 1.87907 1.89001 1.88874 1.95132 1.92036 1.91224 1.90755 1.89686 1.87373 1.93293 1.94238 1.94190 1.87926 1.88269 1.88211 1.99050 1.88240 1.89910 1.90664 1.91921 1.86132 1.98339 1.89087 1.86496 1.91875 1.91770 1.88504 1.97056 1.91040 1.91577 1.90452 1.89886 1.86044 2.17071 1.90645 2.20595 1.97219 1.90395 1.90382 1.91263 1.91312 1.85438 1.93796 1.93823 1.94482 1.87868 1.88084 1.88051 1.85560 -2.34803 -0.29973 0.01591 -3.13773 -1.27608 2.91666 0.87730 -1.71537 2.42989 0.40275 1.37012 -0.76780 -2.79495 3.11107 -0.04287 0.02420 -3.12974 -1.15774 2.98601 0.98473 3.03024 0.89081 -1.11047 0.93809 -1.20135 3.08056 -1.30436 2.96227 0.81789 0.77004 -1.24652 2.89229 2.83027 0.81371 -1.33067 2.85989 -1.38041 0.69932 0.73275 2.77563 -1.42782 -1.30023 0.74266 2.82239 -1.27206 0.82323 2.90678 0.87826 2.97355 -1.22608 2.93922 -1.24868 0.83488 3.14035 -1.01979 1.03636 -1.01087 1.11218 -3.11485 0.99452 3.11757 -1.10947 -1.06311 3.13024 1.03075 3.08965 0.99981 -1.09967 1.04982 -1.04002 -3.13951 -1.11468 1.00780 3.08011 3.04750 -1.11321 0.95910 1.03482 -3.12589 -1.05358 -3.11685 -0.99167 1.04458 -1.00930 1.11588 -3.13106 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-0.00003 -0.00001 -0.00032 -0.00007 -0.00045 0.00087 0.00073 -0.00076 -0.00064 -0.00054 -0.00083 -0.00082 -0.00088 0.00079 0.00079 0.00074 0.00151 0.00137 -0.00006 -0.00020 -0.00098 -0.00075 -0.00072 -0.00119 -0.00096 -0.00093 -0.00115 -0.00091 -0.00088 0.00013 -0.00013 0.00012 0.00031 0.00006 0.00031 0.00050 0.00024 0.00049 0.00041 0.00031 0.00034 0.00048 0.00038 0.00041 0.00020 0.00010 0.00013 0.00004 0.00009 0.00012 -0.00031 -0.00027 -0.00024 0.00000 0.00005 0.00007 0.00110 0.00110 0.00099 0.00092 0.00091 0.00081 0.00089 0.00089 0.00079 0.00011 0.00008 0.00007 0.00023 0.00020 0.00019 0.00032 0.00029 0.00028 0.00005 0.00013 0.00004 0.00004 0.00012 0.00003 0.00007 0.00015 0.00006 -0.00015 -0.00016 -0.00017 -0.00014 -0.00015 -0.00016 -0.00013 -0.00013 -0.00015 0.00004 0.00001 0.00005 0.00004 0.00002 0.00005 0.00007 0.00005 0.00008 0.00086 0.00086 0.00090 0.00090 0.00090 0.00093 0.00087 0.00086 0.00090 2.82167 2.67786 2.77814 1.87436 2.37796 2.78366 2.59662 1.92743 2.94512 2.92439 2.95181 2.93126 2.92091 2.10072 2.09741 2.08313 2.08322 2.08601 2.09659 2.08958 2.08947 2.08884 2.91882 2.09294 2.09117 2.09031 2.08907 2.09188 2.92290 2.91954 2.09635 2.09327 2.09280 2.08543 2.92200 2.09944 2.09799 2.91727 2.09595 2.09553 2.09092 2.09082 2.08884 2.03469 1.87063 2.12860 2.09905 2.05430 1.95802 1.87230 1.95516 1.90788 1.86351 1.90658 2.03491 1.88296 1.89741 1.89717 1.89105 1.85207 1.94617 1.82213 1.89299 1.92619 1.95087 1.92107 1.98343 1.83112 1.92441 1.91373 1.91145 1.89672 1.95700 1.92721 1.92008 1.87900 1.88990 1.88873 1.95139 1.92021 1.91239 1.90759 1.89683 1.87365 1.93294 1.94243 1.94186 1.87925 1.88267 1.88211 1.99053 1.88239 1.89904 1.90664 1.91923 1.86132 1.98339 1.89096 1.86500 1.91869 1.91765 1.88503 1.97058 1.91039 1.91579 1.90451 1.89885 1.86042 2.17067 1.90643 2.20601 1.97222 1.90396 1.90381 1.91263 1.91312 1.85435 1.93795 1.93828 1.94484 1.87866 1.88081 1.88050 1.85529 -2.34809 -0.30018 0.01677 -3.13700 -1.27684 2.91602 0.87675 -1.71620 2.42907 0.40187 1.37090 -0.76701 -2.79421 3.11259 -0.04149 0.02415 -3.12993 -1.15872 2.98526 0.98401 3.02905 0.88985 -1.11140 0.93694 -1.20226 3.07968 -1.30423 2.96214 0.81801 0.77035 -1.24646 2.89259 2.83077 0.81395 -1.33018 2.86031 -1.38010 0.69966 0.73324 2.77602 -1.42741 -1.30002 0.74276 2.82251 -1.27202 0.82332 2.90690 0.87795 2.97329 -1.22632 2.93922 -1.24863 0.83495 3.14144 -1.01869 1.03735 -1.00995 1.11310 -3.11404 0.99541 3.11846 -1.10868 -1.06299 3.13032 1.03082 3.08988 1.00001 -1.09949 1.05014 -1.03973 -3.13923 -1.11463 1.00792 3.08015 3.04754 -1.11310 0.95913 1.03489 -3.12575 -1.05352 -3.11700 -0.99183 1.04440 -1.00944 1.11573 -3.13122 1.02768 -3.13034 -1.09411 3.13735 1.00530 -1.01327 1.00887 -1.12318 3.14144 -1.01451 3.13663 1.11806 -1.04608 1.04364 3.14029 1.08111 -3.11236 -1.01571 3.10977 -1.08370 1.01295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000012 0.004789 0.001221 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.962777e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 14 16 16 16 17 17 17 7 15 8 32 15 13 15 39 6 7 8 9 10 18 19 20 21 22 23 24 25 26 11 27 28 29 30 31 13 14 33 34 37 38 16 35 36 17 40 41 42 43 44 1.4931 1.417 1.4702 0.9919 1.2584 1.4731 1.3741 1.02 1.5585 1.5475 1.5619 1.5512 1.5457 1.1116 1.1099 1.1023 1.1024 1.1039 1.1095 1.1058 1.1057 1.1054 1.5446 1.1075 1.1066 1.1061 1.1055 1.107 1.5467 1.545 1.1093 1.1077 1.1075 1.1036 1.5463 1.111 1.1102 1.5438 1.1091 1.1089 1.1065 1.1064 1.1054 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 7 8 13 13 15 6 6 6 7 7 8 5 5 5 10 10 18 1 1 1 5 5 20 2 2 2 5 5 22 5 5 5 24 24 25 6 6 6 11 11 27 10 10 10 29 29 30 13 13 13 14 14 33 4 4 4 12 12 37 12 12 12 16 16 35 1 1 3 14 14 14 17 17 40 16 16 16 42 42 43 1 2 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 32 15 39 39 7 8 9 8 9 9 10 18 19 18 19 19 5 20 21 20 21 21 5 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 29 30 31 30 31 31 14 33 34 33 34 34 12 37 38 37 38 38 16 35 36 35 36 36 3 4 4 17 40 41 40 41 41 42 43 44 43 44 44 116.5752 107.1784 121.9574 120.2684 117.6995 112.1995 107.2656 112.0371 109.3022 106.7631 109.2388 116.5953 107.8872 108.7093 108.7072 108.3383 106.1188 111.5044 104.3934 108.4662 110.3553 111.7685 110.0889 113.6395 104.919 110.2645 109.6538 109.5079 108.6753 112.1213 110.4161 110.0136 107.6626 108.2896 108.2169 111.8026 110.0287 109.5632 109.2944 108.6821 107.3567 110.7485 111.2902 111.2628 107.6734 107.8703 107.8371 114.0473 107.8535 108.8102 109.2423 109.9623 106.6458 113.6398 108.3389 106.8545 109.936 109.8764 108.0048 112.9048 109.4579 109.7656 109.1211 108.7964 106.5952 124.3723 109.2318 126.3919 112.9981 109.0882 109.081 109.5857 109.6137 106.2479 111.0371 111.0524 111.4301 107.6404 107.7641 107.7456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 7 7 32 32 32 15 15 15 39 39 39 13 13 39 39 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 18 18 18 19 19 19 6 6 6 27 27 27 28 28 28 14 14 14 33 33 33 34 34 34 13 13 13 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 14 14 14 40 40 40 41 41 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 7 7 7 15 15 8 8 8 13 13 13 13 13 13 15 15 15 15 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 5 20 21 3 4 5 22 23 12 37 38 12 37 38 1 3 1 3 10 18 19 10 18 19 10 18 19 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 24 25 26 24 25 26 24 25 26 11 27 28 11 27 28 11 27 28 29 30 31 29 30 31 29 30 31 4 37 38 4 37 38 4 37 38 16 35 36 16 35 36 16 35 36 17 40 41 17 40 41 17 40 41 42 43 44 42 43 44 42 43 106.3181 -134.532 -17.1734 0.9114 -179.7786 -73.1142 167.1123 50.2654 -98.2836 139.2225 23.0757 78.502 -43.9919 -160.1387 178.2514 -2.4561 1.3868 -179.3207 -66.3337 171.0856 56.4208 173.6202 51.0394 -63.6253 53.7485 -68.8322 176.503 -74.7341 169.7253 46.8616 44.1202 -71.4204 165.7159 162.1625 46.6219 -76.2418 163.8598 -79.0917 40.068 41.9836 159.0322 -81.8081 -74.4974 42.5511 161.7108 -72.8838 47.1676 166.5465 50.3207 170.3721 -70.249 168.4047 -71.544 47.8349 179.9286 -58.4295 59.3791 -57.9185 63.7235 -178.468 56.9816 178.6236 -63.5679 -60.9116 179.3493 59.0577 177.0242 57.285 -63.0066 60.1503 -59.5888 -179.8805 -63.8662 57.7425 176.4774 174.6088 -63.7825 54.9524 59.2909 -179.1005 -60.3656 -178.5821 -56.8185 59.8497 -57.8284 63.9352 -179.3966 58.8889 -179.3475 -62.6792 179.7546 57.5986 -58.0587 57.8014 -64.3546 179.9881 -58.1313 179.7127 64.0554 -59.9853 59.7467 179.8741 61.8914 -178.3765 -58.2491 178.1269 -62.141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:17,11,9,16,10,14,12,6,13,8,7,15,5,4,2,3,1/CRV:12.3,16.1/rA:44OOO1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;;s4s12;s12;s1s3s4;s14;s16;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s12;s12;s14;s14;s13;s13;s4;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.401533 0.000000 2.295875 5.499408 0.000000 2.253205 5.429249 2.349021 0.000000 2.440351 2.475166 3.727440 4.512798 0.000000 2.984728 3.790600 3.549640 4.486258 1.545786 0.000000 1.461551 2.969722 2.734795 3.613333 1.544447 2.553967 0.000000 2.837309 1.434291 4.725484 4.772028 1.555252 2.498999 2.528819 0.000000 3.768665 2.897012 4.796530 5.918390 1.534155 2.549857 2.486816 2.516481 0.000000 3.667048 5.051640 3.254890 4.884561 2.587070 1.534401 3.077819 3.909737 3.102487 0.000000 4.845604 6.305971 4.111156 5.598021 3.928367 2.529873 4.517732 5.023154 4.450636 1.527372 0.000000 4.276295 7.156125 3.669502 2.524588 5.888455 5.189575 5.471459 6.135168 7.340406 5.401811 5.415940 0.000000 3.622895 6.823613 2.904376 1.486063 5.675230 5.319895 4.876663 6.025046 7.078593 5.471540 5.840314 1.535132 0.000000 4.806499 7.205349 4.850072 3.162417 6.376067 5.770639 6.118989 6.245594 7.895603 6.319197 6.349705 1.532760 2.555842 0.000000 1.389188 4.774899 1.213317 1.396653 3.426213 3.453188 2.427072 4.057893 4.723559 3.686115 4.610108 3.289103 2.472614 4.165547 0.000000 5.925931 7.993399 5.924798 4.558418 7.082930 6.233454 7.108072 6.895459 8.559358 6.777722 6.496433 2.534372 3.913551 1.535665 5.358547 0.000000 6.804935 8.423920 7.177636 5.550585 7.904200 7.178921 8.023701 7.433794 9.382239 7.936219 7.711402 3.893926 5.088811 2.533424 6.451621 1.526573 0.000000 3.959475 4.027247 4.633026 5.428547 2.175821 1.107623 3.504928 2.703200 2.794801 2.168400 2.701962 5.882423 6.209707 6.305835 4.501792 6.543974 7.367618 0.000000 2.659475 4.047405 3.244731 3.715773 2.176873 1.108267 2.814053 2.687576 3.498796 2.164430 2.796273 4.183546 4.451946 4.676806 2.934540 5.139974 6.092599 1.768968 0.000000 2.017881 2.663163 3.532610 4.136235 2.215747 3.529442 1.103929 2.796301 2.753622 4.106842 5.582122 6.267742 5.513213 6.813339 3.125062 7.894588 8.707677 4.365367 3.815505 0.000000 2.115603 4.004056 2.271283 3.842785 2.216521 2.819472 1.106159 3.514451 2.804525 2.743432 4.189571 5.571578 4.907596 6.462514 2.484730 7.451995 8.520091 3.840356 3.183569 1.809348 0.000000 3.878459 1.993338 5.610662 5.699832 2.214733 2.777499 3.505063 1.105043 2.770660 4.227724 5.144728 6.773251 6.858422 6.788531 5.010338 7.226292 7.665396 2.516055 3.072799 3.804939 4.389999 0.000000 2.493285 2.077558 4.481580 4.048018 2.209052 2.755549 2.789019 1.103982 3.489533 4.196950 5.164305 5.309340 5.263222 5.261396 3.614658 5.941776 6.415787 3.069417 2.475197 3.146858 3.798688 1.811221 0.000000 4.081348 3.851616 4.619843 6.126290 2.198666 2.928451 2.677632 3.486804 1.094185 2.914602 4.294127 7.547043 7.197568 8.289965 4.811168 8.995821 9.949094 3.322999 3.924615 2.984901 2.546497 3.825463 4.357955 0.000000 4.606563 3.376936 5.581128 6.673123 2.184685 2.722680 3.456136 2.856018 1.096229 3.310942 4.397081 7.831859 7.758237 8.319340 5.521077 8.807694 9.577857 2.519303 3.741049 3.804002 3.765140 2.670975 3.862663 1.762910 0.000000 4.091742 2.457582 5.420222 6.335294 2.181978 3.496653 2.821924 2.666015 1.099905 4.160310 5.539406 8.002689 7.618485 8.463370 5.218043 9.213529 9.939338 3.725313 4.323728 2.644238 3.297703 2.954006 3.701166 1.778289 1.761170 0.000000 4.283452 5.184957 3.952115 5.754339 2.788875 2.181473 3.343534 4.224531 2.710717 1.106535 2.166447 6.469994 6.430988 7.398277 4.459505 7.877581 9.011502 2.582274 3.086984 4.209885 2.891499 4.462892 4.753388 2.240928 2.841887 3.768898 0.000000 3.218428 5.285140 2.269206 4.206238 2.882630 2.179224 2.772927 4.262924 3.552302 1.113396 2.168101 4.904588 4.742894 5.991685 2.943114 6.642280 7.891376 3.089536 2.483301 3.805296 2.167116 4.817913 4.415585 3.221957 4.039307 4.493709 1.774750 0.000000 4.745839 6.524308 3.949290 5.097908 4.273237 2.794018 4.754455 5.170527 5.096397 2.183036 1.095611 4.521314 5.148233 5.425701 4.335241 5.475156 6.727883 3.026468 2.610014 5.854894 4.529104 5.338775 5.077050 5.070014 5.108670 6.145240 3.090040 2.535661 0.000000 5.537803 7.194940 4.403984 6.154714 4.749665 3.487002 5.148127 5.978762 5.112047 2.174386 1.096388 5.902434 6.255726 6.996838 5.134064 7.155767 8.460770 3.729321 3.786382 6.186840 4.607756 6.150478 6.152547 4.740132 5.100266 6.196616 2.503965 2.494416 1.764057 0.000000 5.531600 6.459230 5.104855 6.438742 4.224134 2.811515 5.116305 5.155913 4.562745 2.185878 1.095286 6.186317 6.736210 6.953267 5.482412 6.928153 8.020990 2.529068 3.203957 6.133787 4.920831 5.040666 5.389716 4.518941 4.241689 5.649665 2.534204 3.095170 1.768432 1.767058 0.000000 2.961184 0.979269 5.135970 4.926635 2.746899 4.126318 2.694400 1.994330 3.321437 5.273553 6.600960 6.900666 6.381143 6.984533 4.345900 7.933952 8.395825 4.582068 4.265244 2.144797 3.741163 2.829941 2.306926 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3.797530 5.321253 4.295974 2.826500 4.741442 5.212015 5.153219 2.195427 1.106145 5.351915 5.610731 6.256859 4.468164 6.564205 7.763235 3.146426 2.569221 5.816272 4.358516 5.590214 4.898935 5.115615 5.181270 6.196382 3.102173 2.517507 0.000000 5.944112 7.310391 4.728748 6.660938 4.829708 3.525311 5.306926 6.032012 5.183360 2.201795 1.105499 6.967037 7.022722 7.969529 5.590522 8.336986 9.547908 3.788041 3.781177 6.256845 4.711193 6.277912 6.013826 4.843508 5.101154 6.279453 2.516929 2.521674 1.785545 0.000000 5.776829 6.565793 5.155905 6.624630 4.295054 2.820004 5.216557 5.146466 4.739198 2.202568 1.106975 6.884923 7.146830 7.577223 5.671148 7.787531 8.795032 2.575785 3.112423 6.182962 4.980760 5.172947 5.042620 4.771392 4.395971 5.820445 2.554077 3.101345 1.788979 1.788079 0.000000 2.322676 0.991900 4.673406 4.080720 2.804838 4.042890 2.608953 2.001666 3.680172 5.304399 6.529760 6.214688 5.543301 6.155598 3.679812 7.273322 7.673316 4.492795 4.014333 2.397229 3.692295 2.863231 2.309050 4.438474 4.400138 3.367179 5.685210 5.302193 6.528801 7.431125 6.838067 0.000000 5.532008 7.954785 4.433224 3.451261 7.257723 6.673391 6.709123 7.405935 8.741359 7.033306 6.891252 1.109341 2.162198 2.178812 4.318957 2.801617 4.240600 7.306568 5.612463 7.523199 6.637335 8.285307 6.553292 8.939089 9.283012 9.317595 8.128574 6.635373 5.879861 7.441808 7.509270 7.293551 0.000000 4.362361 6.619110 3.387351 2.774550 5.699844 4.981013 5.391571 5.871899 7.187159 5.426426 5.289450 1.107717 2.173538 2.186890 3.271658 2.820569 4.260259 5.552353 3.899397 6.318256 5.378983 6.683635 5.013882 7.444121 7.635868 7.835512 6.528466 5.183736 4.306719 5.967502 5.837142 6.097113 1.778113 0.000000 5.485802 7.266601 5.470110 3.466931 7.406209 7.187069 6.911983 7.047673 8.942118 8.015613 8.163515 2.182823 2.819845 1.110980 4.748862 2.179589 2.801488 7.695641 6.132637 7.518327 7.221323 7.899785 6.107136 9.389433 9.499867 9.278786 9.057908 7.758540 7.268537 8.944393 8.621901 6.545229 2.536037 3.101832 0.000000 4.323897 5.786171 4.682093 2.817382 5.899945 5.658082 5.660488 5.421639 7.442762 6.659393 6.869170 2.186222 2.847848 1.110210 3.842484 2.174791 2.798668 6.057974 4.622830 6.332744 6.104304 6.204393 4.420009 7.994027 7.907349 7.803427 7.664108 6.573094 6.069156 7.766072 7.212736 5.194114 3.098847 2.541764 1.780840 0.000000 4.324342 6.838841 3.816430 2.103069 6.630642 6.596140 5.673746 6.729368 8.042925 7.113574 7.505318 2.187903 1.107451 2.833527 3.288849 4.266102 5.298210 7.418970 5.680469 6.191373 5.714736 7.765751 6.073083 8.228915 8.814357 8.368683 8.099096 6.529971 6.717220 8.107096 8.244683 5.981413 2.520956 3.093796 2.606375 3.184037 0.000000 3.930118 6.785181 2.495274 2.080962 5.921265 5.646232 4.979173 6.398891 7.259399 5.832884 6.116381 2.184231 1.103559 3.535624 2.561449 4.756463 6.081656 6.555284 4.788474 5.679059 4.721670 7.415427 5.842122 7.269670 8.000012 7.766388 6.827437 5.143384 5.333220 6.576454 6.969969 6.046244 2.459720 2.508911 3.810252 3.861065 1.788801 0.000000 2.355561 4.431975 3.225557 1.019969 4.645901 4.940124 3.847099 4.450572 6.072525 5.853475 6.565957 3.014062 2.173679 3.111723 2.057028 4.568545 5.303918 5.679839 4.146801 4.286115 4.295076 5.488822 3.842164 6.476998 6.826780 6.263795 6.731083 5.483624 6.003318 7.376924 7.151992 3.582237 3.993325 3.376720 3.302308 2.545769 2.450250 2.994075 0.000000 6.988705 8.748353 6.447314 5.120296 8.398862 7.719008 8.212422 8.148175 9.934914 8.357671 8.029708 2.797642 4.239408 2.177791 6.089247 1.109133 2.182037 8.036278 6.611541 9.037906 8.381665 8.832638 7.106634 10.355994 10.286999 10.487112 9.449335 8.258736 6.994253 8.729961 8.338657 8.209692 2.564730 3.137449 2.532611 3.089379 4.438956 4.879810 5.260624 0.000000 6.119236 7.564560 5.794822 4.703457 7.109186 6.325123 7.192011 6.793730 8.613162 7.072659 6.716749 2.801061 4.256237 2.177529 5.412302 1.108905 2.182228 6.491485 5.246923 8.078606 7.442177 7.359144 5.725519 9.112631 8.841519 9.209472 8.128069 7.160644 5.745469 7.524976 6.879896 7.178820 3.122673 2.589925 3.092778 2.525081 4.797158 4.918300 4.819662 1.774287 0.000000 7.464418 8.571143 7.693865 5.792345 8.951977 8.602792 8.814856 8.278947 10.478807 9.592103 9.533132 4.281903 5.328232 2.845916 6.949936 2.198584 1.106467 8.812569 7.552416 9.444576 9.267272 8.892988 7.215801 11.096703 10.835253 10.810779 10.617137 9.581681 8.622327 10.398841 9.729795 8.027756 4.464749 4.824849 2.617578 3.166994 5.223395 6.283849 5.462610 2.547619 3.108817 0.000000 6.649548 7.347613 7.151100 5.422852 7.744705 7.368128 7.864432 6.938394 9.224879 8.487673 8.449487 4.283449 5.340287 2.844272 6.359432 2.198745 1.106424 7.420248 6.382698 8.522558 8.419708 7.419033 5.848491 9.936894 9.462826 9.565804 9.451710 8.646012 7.637757 9.403485 8.504564 6.959694 4.809051 4.485609 3.164058 2.612995 5.531240 6.312940 5.033801 3.108901 2.549760 1.786176 0.000000 8.006952 8.976824 8.080172 6.541564 9.076069 8.472336 9.199458 8.426253 10.570812 9.407862 9.105383 4.773302 6.105152 3.539093 7.486325 2.202714 1.105371 8.503821 7.438596 9.955526 9.616623 8.886649 7.318810 11.209058 10.760383 11.024568 10.420804 9.557509 8.184033 9.962736 9.140707 8.592489 4.925572 4.946775 3.817890 3.812934 6.282157 6.946033 6.348831 2.529578 2.528242 1.786735 1.786489 0.000000 0.5297904 0.2002865 0.1911397 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= 219 219 219 220 220 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 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= 12246 NPrTT= 60469 LenC2= 10800 LenP2D= 33656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.62D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 217 217 217 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -790.482030168794 -790.523637946548 -0.041607777754 -790.845927980110 -0.322290033562 -790.680603000585 0.165324979525 -790.950824602681 -0.270221602096 -790.974465407349 -0.023640804669 -790.975261332838 -0.000795925489 -790.975304383736 -0.000043050898 -790.975311954481 -0.000007570744 -790.975067891315 0.000244063166 -790.975068155052 -0.000000263738 -790.975068251278 -0.000000096225 -790.975068347711 -0.000000096433 -790.975068353666 -0.000000005955 -790.975068353919 -0.000000000253 -790.975068354000 -0.000000000081 -790.975068353991 0.000000000009 -790.975068354 17 7.875848215688e+02 -4.505897395332e+03 1.596676345394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399654. IVT= 171854 IEndB= 171854 NGot= 939524096 MDV= 621819643 LenX= 621819643 LenY= 621769026 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09926891e+00 -7.05181061e-02 -2.43749484e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002709736 0.004651498 -0.011782241 0.016238133 0.013201069 -0.014986715 0.003380399 -0.015518411 0.061765218 -0.004708322 -0.014785540 0.013783885 -0.000035130 -0.003312147 -0.004975581 -0.001092910 0.002518269 0.002410445 0.005354917 -0.000479837 -0.004001872 -0.000772472 -0.005779295 0.001507101 0.005588324 0.000889968 -0.002222165 -0.000439848 0.005137197 0.005818071 0.000177967 -0.001157836 0.005534172 -0.001377111 -0.000052620 0.003700335 0.002040355 0.012209387 0.010368573 -0.000725729 -0.003145353 0.002718080 -0.021957668 0.026555583 -0.056184651 0.000224300 -0.000813242 -0.000829959 -0.003004809 -0.005199763 -0.003200353 0.001798693 -0.000263256 -0.001258682 -0.001823691 -0.000253513 -0.000185088 0.007217305 -0.002023626 0.002426942 0.000256473 0.000175740 -0.002872425 -0.003444604 -0.003563050 0.005054633 -0.004464437 -0.005138581 0.002734794 0.001202817 0.001195407 0.007031644 0.000569402 -0.006561558 -0.001767507 0.000578232 0.003030750 -0.001388775 0.000765645 -0.001798445 -0.000844776 0.001403089 -0.005175226 -0.002464151 -0.006967979 0.000835510 -0.002504299 -0.000094283 -0.001444319 0.006241070 0.003242992 -0.005676940 -0.003838397 -0.003614008 0.007986929 0.000850781 -0.001520987 0.001325414 -0.000984800 0.001503528 0.001302517 -0.000304655 -0.001844731 0.000579683 0.000931806 0.002123159 -0.000991937 -0.002188763 0.000879692 -0.004539217 0.000987014 0.002372711 0.001016677 -0.009452190 0.004626111 0.002597997 -0.000947023 -0.000294619 0.001266203 0.001003806 0.001302068 0.000413128 0.000192899 -0.004705273 0.004852108 0.000026960 0.005353952 0.001554780 -0.003893625 -0.002601916 -0.005622100 -0.002009536 0.061765218 0.009189961 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -790.989748998670 -790.989811487695 -0.000062489025 -790.989899116939 -0.000087629244 -790.989898904567 0.000000212372 -790.989899494497 -0.000000589930 -790.989899541936 -0.000000047439 -790.989899558145 -0.000000016209 -790.989899560069 -0.000000001924 -790.989899560281 -0.000000000212 -790.989899560295 -0.000000000015 -790.989899560 10 7.869458128037e+02 -4.456120820488e+03 1.572261061790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399654. IVT= 171854 IEndB= 171854 NGot= 939524096 MDV= 621819643 LenX= 621819643 LenY= 621769026 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.799675 -18.748661 -18.745903 -14.032857 -10.045293 -9.945271 -9.939877 -9.932971 -9.912788 -9.899533 -9.897709 -9.895660 -9.887321 -9.885029 -9.881415 -9.880880 -9.873991 -1.002957 -0.925850 -0.913880 -0.855622 -0.746162 -0.728947 -0.689846 -0.681806 -0.640912 -0.614766 -0.609549 -0.596280 -0.559308 -0.540090 -0.524327 -0.517559 -0.500359 -0.479166 -0.447850 -0.431861 -0.425816 -0.420319 -0.408333 -0.399574 -0.396605 -0.391699 -0.387531 -0.370206 -0.364956 -0.359075 -0.356906 -0.349725 -0.345761 -0.326215 -0.325531 -0.319612 -0.315658 -0.306805 -0.303765 -0.300547 -0.292757 -0.291779 -0.286070 -0.283930 -0.277752 -0.272539 -0.256211 -0.243570 -0.231513 -0.221123 -0.209039 -0.006922 0.030903 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13234 0.85939 0.94070 0.90074 0.97862 1.27826 1.17005 0.19375 0.48274 0.40262 1.13235 0.85948 0.94625 0.90746 1.18969 0.99342 1.25356 0.41037 0.25834 0.49274 1.13251 0.85920 0.97138 0.85606 1.27433 1.07757 1.03428 0.43737 0.39217 0.25318 1.15910 0.83125 0.82117 0.69155 0.94923 1.17418 1.00317 0.09827 0.44535 0.19420 1.17439 0.81396 0.72943 0.46913 0.85836 0.85156 0.85765 -0.04461 -0.05073 -0.05856 1.17432 0.81415 0.72239 0.65581 0.90404 0.87369 0.87273 0.18184 0.11277 0.10168 1.17445 0.81404 0.74284 0.67970 0.68468 0.93065 0.95977 0.06030 0.16281 0.24402 1.17445 0.81413 0.74064 0.64683 0.95621 0.75174 0.86401 0.24407 0.10207 0.11916 1.17424 0.81428 0.72165 0.73030 0.85994 0.92471 0.92423 0.14085 0.25631 0.23913 1.17428 0.81427 0.72284 0.61884 0.90566 0.88780 0.86545 0.16484 0.12923 0.10048 1.17426 0.81435 0.72450 0.69091 0.90711 0.87948 0.91190 0.21517 0.16508 0.21706 1.17431 0.81423 0.72616 0.61072 0.90546 0.87604 0.87435 0.14934 0.11860 0.09876 1.17432 0.81425 0.73092 0.64253 0.79687 0.91500 0.91961 0.08815 0.14883 0.17848 1.17432 0.81427 0.72550 0.60527 0.89921 0.88235 0.86943 0.16080 0.12734 0.09130 1.17453 0.81436 0.80109 0.13007 0.83482 0.79115 0.83914 0.06777 0.14615 0.09937 1.17431 0.81429 0.72490 0.60741 0.90061 0.87854 0.87052 0.15864 0.13819 0.07985 1.17426 0.81437 0.72478 0.68547 0.91315 0.91773 0.86913 0.22168 0.22933 0.14161 0.51280 0.29644 0.51375 0.28639 0.51464 0.23584 0.50965 0.23471 0.51731 0.26330 0.51596 0.28326 0.51144 0.26981 0.51042 0.27304 0.50847 0.24804 0.51625 0.27667 0.51338 0.25587 0.51059 0.27251 0.51132 0.27223 0.51112 0.28645 0.48453 0.16046 0.51191 0.29003 0.51179 0.27130 0.51312 0.30217 0.51390 0.29623 0.51408 0.27288 0.50956 0.23508 0.49199 0.18879 0.51370 0.29160 0.51373 0.28723 0.51079 0.27998 0.51070 0.27955 0.51112 0.27007 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.339227 -0.443661 -0.288060 -0.367463 0.399415 -0.413422 -0.453248 -0.413310 -0.785637 -0.383694 -0.699822 -0.347973 -0.408950 -0.349790 0.301545 -0.347249 -0.691493 0.190765 0.199854 0.249526 0.255635 0.219391 0.200774 0.218752 0.216536 0.243488 0.207079 0.230751 0.216906 0.216444 0.202430 0.355016 0.198055 0.216915 0.184711 0.189866 0.213044 0.255363 0.319215 0.194698 0.199040 0.209229 0.209750 0.218805 0.00000 -1.07930188e+00 -3.57959847e-02 -1.73901045e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7433 -0.0910 -0.4420 2.7802 -100.5354 -104.2588 -119.2629 -6.0841 7.0680 1.2733 7.4836 3.7603 -11.2439 -6.0841 7.0680 1.2733 -26.2286 64.3074 19.7640 -0.8865 15.4108 33.1009 -20.2106 9.0926 -4.4662 12.3356 -5843.3906 -1374.6494 -1675.5018 -18.9637 -317.4203 38.8149 80.1814 -301.1742 91.5423 -1179.0317 -1313.2430 -487.1749 76.2521 -117.0892 -28.4725 0 -790.9898996 8.183E-9 1.975E-5 5.5638743,2.7956563,-8.3595306,-4.5233876,5.2548624,0.9466429 C01 [X(C13H27N1O3)] -1.0793019 -0.035796 -0.173901 @ 0.000044763 0.000023339 -0.000002876 -0.000019417 0.000004981 0.000023629 0.000006638 0.000013892 -0.000052526 0.000005229 -0.000043932 -0.000023263 0.000048291 0.000040223 -0.000021052 -0.000006066 0.000010126 0.000043258 -0.000011188 -0.000058703 -0.000023808 -0.000011452 0.000024909 -0.000047194 -0.000035531 -0.000035926 0.000011500 -0.000016635 -0.000021419 -0.000021522 0.000014375 0.000009515 0.000009222 -0.000012196 -0.000007476 -0.000006465 0.000025601 0.000028519 0.000006483 -0.000002009 -0.000000086 0.000014332 -0.000072602 -0.000026677 0.000099197 -0.000005307 0.000007371 -0.000004644 0.000006188 -0.000005927 -0.000001910 0.000002074 -0.000001535 -0.000003701 0.000005627 0.000003662 -0.000001212 0.000010557 0.000008675 0.000031974 0.000005388 0.000031453 -0.000006051 -0.000012865 0.000004930 -0.000000321 0.000013234 0.000013019 -0.000016959 0.000009318 -0.000003369 0.000002469 0.000005771 0.000003711 0.000006046 -0.000004362 0.000006631 0.000005462 0.000011242 0.000006076 -0.000006953 0.000002972 -0.000019887 0.000007478 0.000003605 -0.000007410 -0.000003699 -0.000005435 -0.000006330 -0.000011738 0.000001784 -0.000000921 -0.000006582 0.000017527 -0.000017937 -0.000019840 0.000002280 -0.000004773 -0.000001633 -0.000000210 0.000004266 0.000004352 0.000002503 -0.000001869 0.000004954 -0.000004178 0.000002732 -0.000001835 -0.000014862 -0.000000096 0.000007626 -0.000000548 -0.000003399 -0.000000153 -0.000008084 0.000007054 0.000019706 0.000004528 -0.000006130 -0.000002509 0.000002819 0.000003650 -0.000002184 0.000003019 0.000005249 -0.000001143 -0.000007720 0.000000700 0.000000007 -0.000004668 0.000009119 -0.000005920 218.1439999999999 AuxInfo=1/0/N:17,11,9,16,10,14,12,6,13,8,7,15,5,4,2,3,1/CRV:12.3,16.1/rA:44OOO1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;;s4s12;s12;s1s3s4;s14;s16;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s12;s12;s14;s14;s13;s13;s4;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000212902 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C13H27NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:17,11,9,16,10,14,12,6,13,8,7,15,5,4,2,3,1/CRV:12.3,16.1/rA:44OOO1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;;s4s12;s12;s1s3s4;s14;s16;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s12;s12;s14;s14;s13;s13;s4;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1643.inp" -scrdir="/scratch/" chk=000212902-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 000212902 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000237 0.000060 0.088142 0.026100 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.106178e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1305.9240395327 224 516 224 68 68 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 0 218.1439999999999 AuxInfo=1/0/N:17,11,9,16,10,14,12,6,13,8,7,15,5,4,2,3,1/CRV:12.3,16.1/rA:44OOO1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;;s4s12;s12;s1s3s4;s14;s16;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s12;s12;s14;s14;s13;s13;s4;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.968891 0.000000 2.367440 5.200902 0.000000 2.275643 4.867364 2.350210 0.000000 2.513612 2.538233 3.738781 4.538085 0.000000 3.187246 3.835685 3.526489 4.623758 1.558463 0.000000 1.493130 2.848531 2.811173 3.656594 1.547508 2.577994 0.000000 2.825030 1.470175 4.630409 4.664566 1.561938 2.512652 2.536216 0.000000 3.811480 3.161306 4.917276 5.966955 1.551224 2.578613 2.487123 2.538244 0.000000 4.052026 5.153289 3.561753 5.309705 2.641003 1.545707 3.226685 3.949519 3.106515 0.000000 5.163282 6.390785 4.236175 5.935544 3.991454 2.558997 4.616491 5.059704 4.541208 1.544597 0.000000 4.542168 6.862208 3.753983 2.527741 6.266576 5.768732 5.763931 6.329929 7.776861 6.291861 6.300418 0.000000 3.682601 6.314758 2.910418 1.473056 5.799496 5.610274 4.953716 6.005972 7.235477 6.079493 6.410024 1.546725 0.000000 4.998808 6.783829 4.877532 3.128962 6.675200 6.295944 6.335483 6.367652 8.225229 7.111656 7.166258 1.544962 2.593603 0.000000 1.416969 4.334412 1.258405 1.374076 3.458842 3.568293 2.475937 3.966409 4.804423 4.101064 4.909003 3.434872 2.490108 4.235372 0.000000 6.242298 7.773015 6.010284 4.557367 7.565760 6.958702 7.468218 7.189273 9.104860 7.752121 7.536297 2.576305 3.969672 1.546256 5.506455 0.000000 7.071636 8.128405 7.244583 5.552166 8.321049 7.841243 8.329987 7.673369 9.838767 8.819287 8.668466 3.956740 5.170049 2.576687 6.567208 1.543754 0.000000 4.083064 4.084806 4.578221 5.466567 2.174575 1.111641 3.512864 2.635451 2.871946 2.174205 2.773357 6.395422 6.431069 6.751357 4.543728 7.223522 7.972956 0.000000 2.838813 4.015327 2.985373 3.791550 2.184116 1.109899 2.781686 2.755346 3.524595 2.168091 2.759338 4.698299 4.670067 5.212941 2.922463 5.862387 6.793868 1.775588 0.000000 2.064674 2.648864 3.669993 4.259212 2.190135 3.526226 1.102341 2.873915 2.611933 4.155597 5.617370 6.571663 5.620238 7.057151 3.226299 8.270497 9.040175 4.343925 3.828373 0.000000 2.118366 3.942661 2.331661 3.852934 2.208035 2.754627 1.102403 3.501470 2.882525 2.839934 4.205736 5.807560 4.940946 6.624182 2.509772 7.750139 8.769775 3.812353 2.981446 1.807000 0.000000 3.920768 2.053192 5.600164 5.717387 2.194996 2.906836 3.467870 1.103878 2.637677 4.295153 5.304555 7.215839 7.018346 7.173901 5.021271 7.842431 8.223641 2.607694 3.348138 3.728474 4.353162 0.000000 2.737734 2.126569 4.391043 4.091548 2.197275 2.581157 2.960493 1.109491 3.481149 4.107728 4.968700 5.467911 5.335237 5.382962 3.628959 6.124574 6.579773 2.677415 2.377949 3.513254 3.853078 1.798292 0.000000 4.140726 4.073813 4.816134 6.228780 2.218291 2.963054 2.670907 3.513602 1.105752 2.934645 4.414098 8.048504 7.409230 8.679648 4.947487 9.605711 10.466736 3.441607 3.922665 2.780761 2.643688 3.722796 4.368532 0.000000 4.675052 3.720019 5.675044 6.728733 2.196703 2.735707 3.460771 2.879471 1.105698 3.234089 4.450487 8.321138 7.950896 8.706946 5.604262 9.434482 10.115093 2.600257 3.781292 3.688256 3.822288 2.562230 3.758250 1.785266 0.000000 4.045468 2.769944 5.524955 6.303074 2.191299 3.522156 2.806926 2.677924 1.105364 4.181393 5.632165 8.314394 7.667322 8.654411 5.234883 9.613512 10.243321 3.779630 4.349527 2.492923 3.396298 2.733712 3.757986 1.792109 1.791244 0.000000 4.725311 5.393737 4.455700 6.241761 2.895702 2.188255 3.620322 4.260212 2.764728 1.107528 2.177818 7.376803 7.093758 8.169105 4.974007 8.818938 9.838669 2.535121 3.091383 4.348894 3.238423 4.417526 4.656354 2.394084 2.715712 3.850581 0.000000 3.689576 5.329853 2.783414 4.827900 2.895120 2.181574 2.906408 4.324770 3.436674 1.106600 2.169182 5.952438 5.533725 6.937063 3.540892 7.729734 8.895376 3.091350 2.520210 3.825599 2.194242 4.882848 4.478181 3.049173 3.862538 4.408424 1.783934 0.000000 4.966071 6.520389 3.797530 5.321254 4.295975 2.826499 4.741442 5.212015 5.153220 2.195428 1.106145 5.351915 5.610730 6.256858 4.468163 6.564204 7.763234 3.146426 2.569221 5.816272 4.358516 5.590214 4.898935 5.115615 5.181270 6.196383 3.102174 2.517508 0.000000 5.944112 7.310391 4.728748 6.660939 4.829708 3.525310 5.306926 6.032013 5.183360 2.201795 1.105499 6.967037 7.022722 7.969528 5.590521 8.336985 9.547908 3.788040 3.781177 6.256845 4.711193 6.277912 6.013826 4.843508 5.101154 6.279454 2.516929 2.521674 1.785545 0.000000 5.776829 6.565792 5.155904 6.624630 4.295054 2.820004 5.216556 5.146466 4.739198 2.202568 1.106975 6.884923 7.146830 7.577223 5.671147 7.787531 8.795032 2.575784 3.112424 6.182961 4.980760 5.172947 5.042620 4.771391 4.395971 5.820445 2.554077 3.101345 1.788980 1.788078 0.000000 2.322676 0.991900 4.673406 4.080720 2.804839 4.042890 2.608953 2.001666 3.680172 5.304399 6.529760 6.214688 5.543301 6.155597 3.679811 7.273322 7.673316 4.492795 4.014333 2.397229 3.692296 2.863231 2.309049 4.438474 4.400138 3.367179 5.685210 5.302193 6.528801 7.431125 6.838067 0.000000 5.532008 7.954784 4.433224 3.451260 7.257723 6.673390 6.709123 7.405934 8.741359 7.033306 6.891251 1.109340 2.162198 2.178812 4.318957 2.801617 4.240600 7.306568 5.612462 7.523199 6.637335 8.285306 6.553291 8.939089 9.283011 9.317595 8.128574 6.635373 5.879860 7.441807 7.509269 7.293551 0.000000 4.362361 6.619110 3.387352 2.774551 5.699845 4.981013 5.391571 5.871899 7.187159 5.426427 5.289450 1.107717 2.173538 2.186889 3.271658 2.820568 4.260259 5.552354 3.899396 6.318256 5.378984 6.683635 5.013882 7.444121 7.635868 7.835513 6.528467 5.183736 4.306719 5.967502 5.837143 6.097113 1.778112 0.000000 5.485802 7.266601 5.470110 3.466930 7.406210 7.187069 6.911983 7.047673 8.942119 8.015614 8.163514 2.182822 2.819845 1.110981 4.748862 2.179590 2.801489 7.695642 6.132636 7.518327 7.221324 7.899786 6.107136 9.389433 9.499867 9.278787 9.057908 7.758540 7.268537 8.944393 8.621902 6.545229 2.536037 3.101831 0.000000 4.323897 5.786171 4.682093 2.817382 5.899945 5.658081 5.660488 5.421638 7.442762 6.659393 6.869170 2.186221 2.847848 1.110209 3.842484 2.174791 2.798668 6.057975 4.622829 6.332744 6.104304 6.204393 4.420009 7.994027 7.907349 7.803428 7.664108 6.573094 6.069156 7.766072 7.212737 5.194113 3.098847 2.541764 1.780841 0.000000 4.324343 6.838841 3.816430 2.103069 6.630643 6.596140 5.673746 6.729368 8.042926 7.113575 7.505318 2.187903 1.107451 2.833527 3.288850 4.266102 5.298209 7.418971 5.680468 6.191373 5.714737 7.765751 6.073082 8.228915 8.814357 8.368684 8.099097 6.529971 6.717220 8.107096 8.244684 5.981413 2.520955 3.093796 2.606374 3.184037 0.000000 3.930117 6.785180 2.495274 2.080962 5.921264 5.646231 4.979173 6.398891 7.259399 5.832884 6.116380 2.184232 1.103559 3.535623 2.561449 4.756463 6.081656 6.555284 4.788473 5.679058 4.721670 7.415427 5.842122 7.269670 8.000011 7.766388 6.827437 5.143383 5.333219 6.576454 6.969968 6.046244 2.459720 2.508911 3.810251 3.861065 1.788801 0.000000 2.355560 4.431975 3.225558 1.019970 4.645901 4.940124 3.847100 4.450572 6.072526 5.853476 6.565957 3.014063 2.173680 3.111722 2.057029 4.568545 5.303918 5.679840 4.146801 4.286114 4.295076 5.488822 3.842164 6.476997 6.826780 6.263795 6.731084 5.483624 6.003318 7.376924 7.151993 3.582237 3.993326 3.376720 3.302309 2.545769 2.450250 2.994075 0.000000 6.988704 8.748352 6.447314 5.120295 8.398862 7.719007 8.212422 8.148174 9.934914 8.357671 8.029708 2.797641 4.239407 2.177791 6.089247 1.109132 2.182037 8.036279 6.611541 9.037906 8.381665 8.832638 7.106634 10.355993 10.286999 10.487112 9.449335 8.258736 6.994253 8.729961 8.338658 8.209692 2.564730 3.137448 2.532610 3.089379 4.438955 4.879810 5.260624 0.000000 6.119235 7.564559 5.794821 4.703456 7.109185 6.325122 7.192010 6.793729 8.613162 7.072659 6.716749 2.801060 4.256237 2.177528 5.412302 1.108904 2.182228 6.491485 5.246922 8.078605 7.442177 7.359144 5.725519 9.112629 8.841518 9.209472 8.128069 7.160643 5.745469 7.524975 6.879896 7.178819 3.122673 2.589924 3.092778 2.525081 4.797157 4.918299 4.819662 1.774287 0.000000 7.464418 8.571142 7.693865 5.792344 8.951977 8.602792 8.814856 8.278947 10.478807 9.592104 9.533131 4.281903 5.328232 2.845917 6.949936 2.198585 1.106467 8.812569 7.552416 9.444576 9.267273 8.892989 7.215802 11.096702 10.835252 10.810779 10.617137 9.581681 8.622326 10.398840 9.729795 8.027756 4.464749 4.824848 2.617578 3.166994 5.223395 6.283849 5.462610 2.547619 3.108817 0.000000 6.649548 7.347613 7.151100 5.422852 7.744706 7.368128 7.864432 6.938393 9.224879 8.487674 8.449486 4.283449 5.340287 2.844273 6.359432 2.198746 1.106423 7.420249 6.382698 8.522557 8.419708 7.419033 5.848491 9.936893 9.462826 9.565805 9.451710 8.646012 7.637756 9.403484 8.504564 6.959694 4.809051 4.485608 3.164059 2.612995 5.531239 6.312940 5.033802 3.108901 2.549760 1.786176 0.000000 8.006951 8.976823 8.080172 6.541564 9.076069 8.472335 9.199458 8.426252 10.570812 9.407862 9.105382 4.773302 6.105151 3.539093 7.486325 2.202714 1.105371 8.503821 7.438595 9.955526 9.616624 8.886649 7.318810 11.209057 10.760382 11.024568 10.420804 9.557509 8.184032 9.962735 9.140707 8.592488 4.925572 4.946774 3.817890 3.812934 6.282156 6.946033 6.348831 2.529578 2.528243 1.786735 1.786489 0.000000 C13H27NO3 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 0 218.1439999999999 AuxInfo=1/0/N:17,11,9,16,10,14,12,6,13,8,7,15,5,4,2,3,1/CRV:12.3,16.1/rA:44OOO1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;;s4s12;s12;s1s3s4;s14;s16;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s12;s12;s14;s14;s13;s13;s4;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5297904 0.2002865 0.1911397 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= 12246 NPrTT= 60469 LenC2= 10800 LenP2D= 33656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.62D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 217 217 217 217 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -790.507336085454 -790.483081068491 0.024255016963 -790.812978095830 -0.329897027339 -790.553538778083 0.259439317747 -790.947418453905 -0.393879675823 -790.988216569672 -0.040798115767 -790.989326416360 -0.001109846687 -790.989478488972 -0.000152072612 -790.989498198057 -0.000019709085 -790.989720060507 -0.000221862450 -790.989719903335 0.000000157172 -790.989720493115 -0.000000589780 -790.989720595629 -0.000000102514 -790.989720606494 -0.000000010865 -790.989720606616 -0.000000000122 -790.989720606626 -0.000000000010 -790.989720606638 -0.000000000012 -790.989720607 17 7.869465591821e+02 -4.456121753708e+03 1.572261434386e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400034. IVT= 172234 IEndB= 172234 NGot= 939524096 MDV= 621819263 LenX= 621819263 LenY= 621768646 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= 25200 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323240543. 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= 25200 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= 1.06D-14 1.00D-09 XBig12= 1.58D+02 5.74D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 5.89D+01 2.50D+00. 132 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 1.31D-01 4.32D-02. 132 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 4.79D-05 6.55D-04. 54 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 2.60D-09 3.12D-06. 3 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 7.09D-14 2.61D-08. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 585 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.287 0.324 153.656 2.577 2.141 140.347 261.299 -5.382 257.713 8.386 9.141 218.831 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3184.500S 2017-11-17T23:01:18.000+01:00 -18.79965 -18.74866 -18.74590 -14.03285 -10.04529 -9.94527 -9.93987 -9.93297 -9.91277 -9.89953 -9.89770 -9.89565 -9.88730 -9.88503 -9.88140 -9.88088 -9.87398 -1.00295 -0.92585 -0.91388 -0.85562 -0.74615 -0.72894 -0.68984 -0.68180 -0.64091 -0.61477 -0.60955 -0.59627 -0.55931 -0.54009 -0.52432 -0.51756 -0.50036 -0.47916 -0.44784 -0.43186 -0.42581 -0.42031 -0.40833 -0.39957 -0.39660 -0.39169 -0.38752 -0.37020 -0.36495 -0.35907 -0.35690 -0.34973 -0.34576 -0.32621 -0.32553 -0.31961 -0.31565 -0.30681 -0.30376 -0.30054 -0.29275 -0.29178 -0.28607 -0.28393 -0.27775 -0.27254 -0.25621 -0.24356 -0.23151 -0.22112 -0.20904 -0.00692 0.03091 0.05951 0.06845 0.07866 0.08625 0.09332 0.09565 0.09995 0.11157 0.11336 0.12072 0.12918 0.13364 0.13501 0.13855 0.13962 0.14088 0.14440 0.14739 0.15101 0.15583 0.16148 0.17280 0.17526 0.17701 0.17838 0.18152 0.18614 0.19205 0.19511 0.19912 0.20579 0.20852 0.21024 0.21262 0.22128 0.22858 0.23350 0.23622 0.23988 0.25124 0.25632 0.26869 0.27139 0.27348 0.28246 0.28833 0.28970 0.29708 0.30288 0.31260 0.32370 0.32879 0.34058 0.34256 0.34521 0.35741 0.36196 0.36722 0.36894 0.38107 0.39716 0.39949 0.41396 0.42016 0.42611 0.43140 0.43661 0.43992 0.45188 0.47018 0.48220 0.48926 0.49400 0.50456 0.52629 0.53288 0.54004 0.57801 0.57924 0.60182 0.62771 0.64652 0.67362 0.68329 0.68603 0.70672 0.75854 0.78568 0.79804 0.81925 0.82329 0.84382 0.86047 0.87135 0.89898 0.90545 0.91436 0.92963 0.95086 0.96314 0.97619 0.98020 0.99519 1.00204 1.01479 1.02125 1.03667 1.05355 1.05985 1.07786 1.08228 1.08597 1.09309 1.09760 1.11104 1.11662 1.13170 1.13678 1.15265 1.16309 1.17743 1.18491 1.19942 1.20770 1.22642 1.25459 1.26253 1.27626 1.30566 1.32674 1.37375 1.42450 1.45271 1.47034 1.69607 1.70601 1.80589 22.36514 22.46147 22.48168 22.56723 22.56898 22.60391 22.61655 22.62471 22.65275 22.65835 22.66552 22.68388 22.70112 31.47765 41.50724 41.53519 41.54819 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.339267 -0.443639 -0.288084 -0.367533 0.400001 -0.413543 -0.453504 -0.413367 -0.785687 -0.383409 -0.699814 -0.347826 -0.409073 -0.349676 0.301634 -0.347242 -0.691506 0.190711 0.199778 0.249551 0.255629 0.219380 0.200768 0.218699 0.216522 0.243486 0.206971 0.230669 0.216895 0.216439 0.202426 0.354999 0.198021 0.216877 0.184672 0.189841 0.213058 0.255392 0.319249 0.194686 0.199033 0.209224 0.209747 0.218812 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 O O O N C C C C C C C C C C C C C -0.339267 -0.088641 -0.288084 -0.048284 0.400001 -0.023053 0.051677 0.006781 -0.106979 0.054232 -0.064054 0.067071 0.059377 0.024837 0.301634 0.046477 -0.053723 0.00000 1.09231021e+00 2.68676584e-02 -5.02202107e-02 1.83286889e+02 3.23936147e-01 1.53656363e+02 2.57651134e+00 2.14104763e+00 1.40347194e+02 -21.2600 -10.0851 -8.6168 -2.3373 -0.0002 0.0005 0.0008 15.3542 27.3890 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 -16.7870 14.9346 26.7802 43.1663 54.8303 56.4758 70.2209 85.5327 98.7369 117.3137 137.6714 143.5805 160.1363 202.7725 220.4965 227.9560 240.9380 252.0692 263.4744 271.7605 302.5558 320.2829 334.5142 370.5924 375.4761 384.8765 429.4957 486.8210 522.6653 547.3666 559.1490 593.5343 631.1513 691.0149 726.6369 737.2661 766.2019 770.8317 817.8213 858.2304 862.3272 876.7575 885.6741 900.0797 927.1012 930.9731 939.7591 963.6706 984.2473 989.0660 1004.2738 1043.0117 1043.2283 1055.9122 1079.7213 1099.3263 1103.3692 1123.0746 1136.7532 1146.0234 1174.3304 1194.6636 1209.5010 1212.2593 1221.6972 1244.5956 1269.8976 1271.6090 1274.4311 1287.4640 1294.5809 1300.3094 1311.5139 1336.5925 1349.0939 1349.8411 1354.1090 1361.3289 1367.9509 1370.0160 1386.8870 1388.1678 1390.0557 1453.1488 1455.3497 1456.5179 1456.7146 1463.8921 1466.3695 1470.8832 1475.8300 1477.1304 1477.9574 1479.5998 1484.0462 1486.2439 1486.4044 1490.9023 1671.9013 2948.3691 2948.5949 2968.9299 2970.6432 2972.4548 2973.0270 2975.4426 2976.3639 2983.5975 2991.1749 2994.5532 3000.7978 3022.1299 3036.1483 3038.6604 3044.0076 3064.7791 3069.5436 3069.7707 3071.2063 3073.2536 3073.4399 3076.8647 3077.1060 3106.2021 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