Gaussian 09 GINC-KIMIK2026 CBGUSER 000251039 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 276.15689999999984 0 1 AuxInfo=1/0/N:20,21,19,17,18,13,12,11,9,8,10,16,14,15,7,6,4,5,3,1,2/E:(1,2)(4,5)(13,14)(17,18)(20,21)/CRV:6.3,7.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:41OOOO1O1O1CCCCCC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s7s9;s8s9;s8;s9s12;s1s4s7;s2s5s7;s3s6s10;s1;s2;s3;s17;s18;s8;s9;s10;s11;s11;s12;s13;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20971.inp" -scrdir="/scratch/" chk=000251039.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 000251039 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 6 7 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 17 15 18 16 19 14 15 16 8 10 14 15 11 12 22 10 11 13 23 16 24 25 26 13 27 28 20 29 30 21 31 32 33 34 35 36 37 38 39 40 41 1.3666 1.468 1.3672 1.4696 1.378 1.4515 1.207 1.2077 1.2069 1.5862 1.5743 1.5369 1.5281 1.564 1.5282 1.0961 1.5717 1.5629 1.5303 1.0933 1.514 1.1242 1.0955 1.098 1.3457 1.0719 1.0723 1.513 1.1049 1.1057 1.513 1.1046 1.1049 1.1004 1.0953 1.0945 1.0968 1.1011 1.0971 1.1045 1.1028 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 16 8 8 8 10 10 14 7 7 7 11 11 12 10 10 10 11 11 13 7 7 7 9 9 16 8 8 8 9 9 25 8 8 13 9 9 12 1 1 4 2 2 5 3 3 6 1 1 1 20 20 29 2 2 2 21 21 31 3 3 3 33 33 34 17 17 17 36 36 37 18 18 18 39 39 40 1 2 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 10 14 15 14 15 15 11 12 22 12 22 22 11 13 23 13 23 23 9 16 24 16 24 24 9 25 26 25 26 26 13 27 27 12 28 28 4 7 7 5 7 7 6 10 10 20 29 30 29 30 30 21 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 117.9148 117.7401 117.2083 102.259 106.4103 114.8323 112.97 113.7058 106.5888 99.8731 107.4469 113.3495 100.0323 117.4033 116.6542 100.3886 106.954 113.9221 99.9797 117.2048 116.3208 103.2412 115.4095 109.2316 112.0875 109.5483 107.2237 93.1695 115.0173 113.1096 114.8887 113.3098 107.1442 107.744 122.0629 130.1553 107.4887 122.1343 130.3155 122.9143 110.938 126.1238 122.2594 110.8222 126.9176 121.526 107.6468 130.763 109.9055 108.3192 100.336 112.9025 113.6175 110.9269 107.8723 109.3726 100.9262 113.4602 113.362 110.9999 108.1145 102.6595 110.5325 111.7651 111.1749 112.2083 111.8373 111.1464 111.3235 107.3938 107.6783 107.2364 110.9218 111.9767 111.7033 106.3376 107.7681 107.8784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 14 18 18 15 15 15 19 19 16 16 16 10 10 10 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 8 8 10 10 15 15 8 8 10 10 14 14 7 7 7 12 12 12 22 22 22 7 7 11 11 22 22 11 11 11 13 13 13 23 23 23 10 10 10 13 13 13 23 23 23 10 10 11 11 23 23 7 7 9 9 24 24 8 8 27 27 1 1 1 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 17 17 17 15 15 18 18 18 16 16 19 19 19 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 13 13 13 13 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 4 7 20 29 30 5 7 21 31 32 6 10 33 34 35 11 12 22 11 12 22 11 12 22 9 16 24 9 16 24 9 16 24 1 4 1 4 1 4 2 5 2 5 2 5 9 25 26 9 25 26 9 25 26 13 27 13 27 13 27 7 16 24 7 16 24 7 16 24 8 25 26 8 25 26 8 25 26 12 28 12 28 12 28 3 6 3 6 3 6 9 28 9 28 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 -3.7287 177.949 78.0001 -45.771 -162.0559 9.7202 -170.5879 89.713 -34.1207 -151.1706 6.3945 -176.2226 74.3597 -167.389 -47.5346 38.0768 -65.8125 163.8074 -80.6287 175.482 45.1019 161.7107 57.8214 -72.5587 -1.1571 121.4886 -117.6536 112.8031 -124.5512 -3.6934 -125.5438 -2.8981 117.9597 131.5623 -46.694 20.1399 -158.1165 -105.444 76.2996 -39.0848 140.5893 78.2192 -102.1067 -156.6443 23.0298 -59.2915 60.1137 -176.3253 50.5758 169.981 -66.458 177.7949 -62.7999 60.7612 70.1858 -107.7884 -33.5901 148.4358 -161.3078 20.718 -36.217 -161.0513 80.0548 67.6743 -57.16 -176.0539 -162.3595 72.8062 -46.0876 58.6819 -60.8293 175.5469 -50.7858 -170.297 66.0791 -177.4166 63.0722 -60.5517 -69.9597 107.4614 34.2254 -148.3536 161.4494 -21.1295 78.9487 -103.9968 -163.248 13.8065 -42.9925 134.062 -0.3728 -177.5085 177.3808 0.2451 51.7263 -68.2934 172.2314 172.7816 52.7619 -66.7133 -59.7795 -179.7992 60.7256 43.5506 -75.0713 163.8019 164.8747 46.2528 -74.874 -67.3179 174.0602 52.9334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12724 LenP2D= 41025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.20D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00184 0.00430 0.00439 0.00511 0.00639 0.00815 0.00925 0.01057 0.01313 0.01580 0.01715 0.02120 0.02148 0.02550 0.02887 0.03105 0.03340 0.03827 0.04213 0.04481 0.04552 0.04748 0.05033 0.05220 0.05283 0.05339 0.05382 0.05440 0.05542 0.05615 0.05684 0.05756 0.05847 0.06015 0.06080 0.06518 0.06670 0.06931 0.07941 0.07990 0.09653 0.10227 0.10474 0.10653 0.11509 0.11627 0.11774 0.12146 0.13725 0.13824 0.14968 0.15557 0.15661 0.15827 0.15943 0.15999 0.16008 0.16021 0.16105 0.16177 0.16439 0.16675 0.18031 0.19865 0.21550 0.22380 0.22446 0.23086 0.23401 0.24506 0.25097 0.25715 0.25748 0.26197 0.26635 0.26963 0.27929 0.28080 0.29227 0.29772 0.30634 0.30990 0.31055 0.31302 0.31823 0.32382 0.33010 0.33114 0.33141 0.33177 0.33351 0.33517 0.33590 0.33693 0.33814 0.33939 0.34072 0.34177 0.34209 0.34270 0.34305 0.34414 0.34520 0.35019 0.35719 0.37013 0.37036 0.37411 0.40722 0.45971 0.49909 0.50173 0.50993 0.68807 0.83580 0.99545 RFO step: Lambda=-7.24790246D-08. 1 2 0.00089302 0.00000073 0.00000066 0.00000002 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 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 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 2.62769 2.83076 2.63245 2.82530 2.64825 2.80082 2.36533 2.35646 2.36630 3.03190 2.98137 2.91918 2.91024 2.94758 2.89323 2.07478 3.03012 2.94644 2.89246 2.07762 2.86054 2.08381 2.08704 2.08235 2.57769 2.05953 2.06370 2.89226 2.08666 2.08151 2.89328 2.08549 2.08205 2.08443 2.07663 2.08477 2.08531 2.08354 2.08985 2.08638 2.08346 2.09024 2.03810 2.02945 2.01460 1.78958 1.89886 1.95010 1.91153 2.03011 1.87991 1.73696 1.87058 1.95974 1.75629 2.07089 2.03409 1.73678 1.87795 1.95769 1.75482 2.05516 2.04577 1.79115 2.04505 1.89883 1.93670 1.89682 1.88982 1.63619 1.99927 1.95631 1.98180 1.95596 1.92072 1.87511 2.16782 2.23380 1.87159 2.18293 2.22187 2.15444 1.91634 2.21105 2.16475 1.90971 2.20808 2.13706 1.91060 2.23389 1.93178 1.89242 1.80377 1.94509 1.95912 1.92580 1.93768 1.88560 1.80601 1.94914 1.95801 1.92111 1.92296 1.82849 1.92713 1.94005 1.90264 1.94197 1.93409 1.93429 1.91186 1.90162 1.89074 1.89018 1.93582 1.93231 1.91241 1.90317 1.88846 1.89057 0.06764 -3.12649 1.46069 -0.67782 -2.72168 -0.10280 3.07510 1.51145 -0.63133 -2.66798 -0.00320 3.08139 1.07216 -3.12296 -1.03049 0.65030 -1.17068 2.85734 -1.37310 3.08911 0.83395 2.83680 1.01583 -1.23934 0.00036 2.12637 -2.00712 2.01459 -2.14259 0.00711 -2.13275 -0.00675 2.14296 -1.22343 1.86349 3.11647 -0.07979 0.89339 -2.30287 3.04593 -0.05822 -1.19092 1.98811 0.96142 -2.14273 -1.04483 1.01535 -3.06335 0.86877 2.92896 -1.14974 3.10918 -1.11382 1.09066 1.23650 -1.79164 -0.57064 2.68440 -2.83477 0.42027 -0.65118 -2.84931 1.35776 1.17002 -1.02811 -3.10423 -2.83834 1.24672 -0.82940 1.04491 -1.02966 3.06372 -0.87600 -2.95058 1.14281 -3.12011 1.08850 -1.10129 -1.21795 1.80615 0.59042 -2.66866 2.84061 -0.41847 2.65735 -0.54528 -1.57727 1.50328 0.50305 -2.69958 -0.01194 -3.03263 3.01059 -0.01011 0.97999 -1.13346 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0.00000 -0.00004 0.00006 0.00005 -0.00004 -0.00002 0.00000 -0.00024 0.00027 -0.00016 0.00002 0.00011 0.00007 0.00001 0.00009 -0.00001 -0.00006 0.00000 -0.00007 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00001 0.00004 0.00006 0.00010 -0.00004 0.00004 0.00013 -0.00010 -0.00008 0.00004 0.00008 0.00007 0.00016 -0.00003 -0.00024 -0.00003 -0.00007 0.00006 -0.00019 0.00001 0.00002 0.00015 -0.00003 0.00014 -0.00019 -0.00003 -0.00005 0.00014 -0.00002 0.00001 -0.00011 0.00000 0.00000 0.00010 -0.00004 0.00002 0.00002 0.00005 0.00011 -0.00014 -0.00001 -0.00019 0.00018 0.00001 0.00000 -0.00002 0.00004 -0.00015 0.00012 -0.00008 0.00009 0.00014 -0.00007 -0.00002 -0.00005 -0.00018 0.00007 0.00011 -0.00002 0.00003 0.00000 -0.00013 0.00003 -0.00001 -0.00001 0.00010 0.00001 0.00000 -0.00001 0.00001 -0.00008 0.00002 0.00007 0.00002 0.00003 0.00002 -0.00008 0.00007 -0.00006 -0.00025 -0.00054 0.00032 0.00040 0.00034 0.00016 0.00030 0.00140 0.00149 0.00141 0.00006 0.00031 0.00233 0.00227 0.00230 -0.00007 -0.00008 -0.00022 0.00004 0.00003 -0.00011 -0.00012 -0.00013 -0.00027 0.00010 0.00012 0.00024 0.00009 0.00011 0.00023 0.00001 0.00003 0.00015 -0.00056 -0.00086 -0.00048 -0.00079 -0.00034 -0.00065 -0.00050 -0.00036 -0.00051 -0.00037 -0.00066 -0.00052 -0.00007 -0.00008 -0.00004 0.00002 0.00001 0.00005 -0.00021 -0.00022 -0.00018 0.00007 0.00008 -0.00002 -0.00001 0.00033 0.00034 -0.00012 -0.00025 -0.00037 -0.00012 -0.00025 -0.00036 -0.00001 -0.00014 -0.00026 0.00004 0.00004 -0.00009 -0.00001 -0.00001 -0.00014 -0.00023 -0.00023 -0.00036 0.00006 0.00017 0.00001 0.00012 0.00014 0.00025 0.00001 0.00027 0.00004 0.00030 0.00005 0.00031 0.00003 -0.00011 0.00002 -0.00012 -0.00001 0.00010 0.00002 0.00000 0.00012 0.00004 -0.00013 -0.00002 -0.00010 0.00055 0.00062 0.00066 0.00050 0.00057 0.00061 0.00051 0.00058 0.00062 2.62791 2.83058 2.63245 2.82527 2.64831 2.80087 2.36529 2.35644 2.36630 3.03166 2.98164 2.91903 2.91026 2.94769 2.89330 2.07479 3.03021 2.94643 2.89240 2.07762 2.86046 2.08381 2.08703 2.08234 2.57769 2.05952 2.06371 2.89228 2.08667 2.08153 2.89326 2.08548 2.08205 2.08443 2.07664 2.08477 2.08533 2.08355 2.08984 2.08637 2.08350 2.09023 2.03814 2.02950 2.01470 1.78954 1.89890 1.95024 1.91144 2.03002 1.87995 1.73704 1.87065 1.95990 1.75626 2.07065 2.03405 1.73671 1.87801 1.95751 1.75484 2.05518 2.04592 1.79112 2.04519 1.89864 1.93666 1.89677 1.88996 1.63618 1.99927 1.95620 1.98180 1.95596 1.92082 1.87508 2.16784 2.23382 1.87164 2.18304 2.22173 2.15443 1.91616 2.21124 2.16477 1.90971 2.20806 2.13710 1.91045 2.23401 1.93171 1.89251 1.80391 1.94501 1.95911 1.92575 1.93750 1.88567 1.80612 1.94912 1.95805 1.92110 1.92283 1.82852 1.92711 1.94004 1.90274 1.94198 1.93410 1.93427 1.91187 1.90153 1.89076 1.89025 1.93585 1.93234 1.91243 1.90309 1.88853 1.89051 0.06739 -3.12703 1.46101 -0.67742 -2.72134 -0.10264 3.07540 1.51285 -0.62984 -2.66657 -0.00314 3.08170 1.07449 -3.12070 -1.02820 0.65023 -1.17076 2.85712 -1.37305 3.08914 0.83384 2.83668 1.01569 -1.23961 0.00046 2.12648 -2.00687 2.01468 -2.14248 0.00735 -2.13274 -0.00672 2.14311 -1.22399 1.86263 3.11599 -0.08058 0.89305 -2.30353 3.04543 -0.05857 -1.19143 1.98775 0.96076 -2.14325 -1.04491 1.01527 -3.06339 0.86879 2.92897 -1.14969 3.10897 -1.11404 1.09049 1.23657 -1.79156 -0.57066 2.68439 -2.83443 0.42062 -0.65129 -2.84956 1.35739 1.16990 -1.02836 -3.10460 -2.83835 1.24658 -0.82966 1.04495 -1.02962 3.06363 -0.87601 -2.95059 1.14267 -3.12034 1.08827 -1.10166 -1.21789 1.80633 0.59043 -2.66854 2.84075 -0.41821 2.65736 -0.54501 -1.57723 1.50358 0.50310 -2.69927 -0.01191 -3.03274 3.01060 -0.01023 0.97998 -1.13336 3.06516 3.08750 0.97416 -1.11051 -1.02557 -3.13891 1.05961 0.99237 -1.12281 3.07624 3.09795 0.98277 -1.10136 -1.01892 -3.13409 1.06495 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000012 0.005358 0.000893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.346403e-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 1 1 2 2 3 3 4 5 6 7 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 17 15 18 16 19 14 15 16 8 10 14 15 11 12 22 10 11 13 23 16 24 25 26 13 27 28 20 29 30 21 31 32 33 34 35 36 37 38 39 40 41 1.3905 1.498 1.393 1.4951 1.4014 1.4821 1.2517 1.247 1.2522 1.6044 1.5777 1.5448 1.54 1.5598 1.531 1.0979 1.6035 1.5592 1.5306 1.0994 1.5137 1.1027 1.1044 1.1019 1.3641 1.0899 1.0921 1.5305 1.1042 1.1015 1.5311 1.1036 1.1018 1.103 1.0989 1.1032 1.1035 1.1026 1.1059 1.1041 1.1025 1.1061 -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 = 0.0001|-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 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 14 15 16 8 8 8 10 10 14 7 7 7 11 11 12 10 10 10 11 11 13 7 7 7 9 9 16 8 8 8 9 9 25 8 8 13 9 9 12 1 1 4 2 2 5 3 3 6 1 1 1 20 20 29 2 2 2 21 21 31 3 3 3 33 33 34 17 17 17 36 36 37 18 18 18 39 39 40 1 2 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 10 14 15 14 15 15 11 12 22 12 22 22 11 13 23 13 23 23 9 16 24 16 24 24 9 25 26 25 26 26 13 27 27 12 28 28 4 7 7 5 7 7 6 10 10 20 29 30 29 30 30 21 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 116.7744 116.2788 115.428 102.5353 108.7964 111.7328 109.5228 116.3165 107.7109 99.5206 107.1764 112.2848 100.6279 118.6532 116.5445 99.5099 107.5986 112.1674 100.5441 117.7521 117.2143 102.6254 117.1727 108.7951 110.9645 108.6797 108.2787 93.747 114.5496 112.0882 113.5486 112.068 110.0493 107.436 124.2069 127.9874 107.2345 125.0726 127.3038 123.4403 109.7983 126.684 124.0313 109.4181 126.5138 122.4442 109.4691 127.9926 110.683 108.4275 103.3485 111.4453 112.2495 110.3403 111.0211 108.0367 103.4769 111.6773 112.186 110.0713 110.1775 104.765 110.4162 111.1568 109.0132 111.2665 110.8155 110.8265 109.5414 108.9546 108.3313 108.2996 110.9144 110.7133 109.5729 109.0436 108.2011 108.3216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 14 14 14 18 18 15 15 15 19 19 16 16 16 10 10 10 14 14 14 15 15 15 8 8 8 14 14 14 15 15 15 8 8 10 10 15 15 8 8 10 10 14 14 7 7 7 12 12 12 22 22 22 7 7 11 11 22 22 11 11 11 13 13 13 23 23 23 10 10 10 13 13 13 23 23 23 10 10 11 11 23 23 7 7 9 9 24 24 8 8 27 27 1 1 1 29 29 29 30 30 30 2 2 2 31 31 31 32 32 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 14 14 17 17 17 15 15 18 18 18 16 16 19 19 19 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 13 13 13 13 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 4 7 20 29 30 5 7 21 31 32 6 10 33 34 35 11 12 22 11 12 22 11 12 22 9 16 24 9 16 24 9 16 24 1 4 1 4 1 4 2 5 2 5 2 5 9 25 26 9 25 26 9 25 26 13 27 13 27 13 27 7 16 24 7 16 24 7 16 24 8 25 26 8 25 26 8 25 26 12 28 12 28 12 28 3 6 3 6 3 6 9 28 9 28 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 3.8757 -179.1345 83.6916 -38.8363 -155.9408 -5.8903 176.1904 86.5996 -36.1725 -152.8639 -0.1835 176.5509 61.4302 -178.9327 -59.0429 37.2592 -67.0748 163.7135 -78.6727 176.9932 47.7816 162.5365 58.2025 -71.0092 0.0205 121.8318 -114.9994 115.4274 -122.7613 0.4075 -122.1978 -0.3865 122.7823 -70.0974 106.7703 178.5607 -4.5716 51.1874 -131.9449 174.519 -3.3356 -68.2349 113.9105 55.0853 -122.7693 -59.8645 58.1755 -175.517 49.7771 167.8171 -65.8754 178.143 -63.817 62.4905 70.8463 -102.6536 -32.695 153.805 -162.4201 24.0799 -37.3096 -163.2533 77.7939 67.037 -58.9066 -177.8594 -162.6247 71.4317 -47.5211 59.869 -58.9954 175.5384 -50.1912 -169.0556 65.4783 -178.769 62.3666 -63.0995 -69.7835 103.4851 33.8287 -152.9028 162.7551 -23.9764 152.2552 -31.2421 -90.3711 86.1316 28.8227 -154.6745 -0.6839 -173.7569 172.494 -0.579 56.1492 -64.9424 175.6196 176.9003 55.8087 -63.6293 -58.7536 -179.8452 60.7168 56.8271 -64.3673 176.2179 177.4706 56.2763 -63.1385 -58.4089 -179.6033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.15689999999984 AuxInfo=1/0/N:20,21,19,17,18,13,12,11,9,8,10,16,14,15,7,6,4,5,3,1,2/E:(1,2)(4,5)(13,14)(17,18)(20,21)/CRV:6.3,7.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:41OOOO1O1O1CCCCCC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s7s9;s8s9;s8;s9s12;s1s4s7;s2s5s7;s3s6s10;s1;s2;s3;s17;s18;s8;s9;s10;s11;s11;s12;s13;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.542556 0.000000 3.487663 3.677018 0.000000 2.262159 4.200129 4.988130 0.000000 3.407245 2.256188 3.277411 3.268244 0.000000 4.900810 3.343162 2.257163 5.916309 4.309917 0.000000 2.393912 2.385290 3.135011 2.450728 2.451685 3.514619 0.000000 3.555105 2.834274 4.496329 2.915839 3.698215 4.194915 1.586171 0.000000 3.822022 3.785844 3.724563 4.440332 4.710778 2.956514 2.466221 2.271380 0.000000 2.687691 3.156790 2.335812 3.724217 3.453337 2.476951 1.574273 2.460627 1.571749 0.000000 3.594376 4.133902 4.740809 3.574335 4.848189 4.364604 2.410994 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4.283146 4.789728 4.797226 2.872287 3.589346 2.523694 1.531032 2.332517 2.917446 2.378630 0.000000 5.126540 4.670299 3.943075 4.972436 3.769668 3.162431 2.925665 2.335861 1.530623 2.529430 2.376407 1.364054 0.000000 1.390516 2.791889 4.554946 1.251680 3.512783 4.357276 1.544766 2.560778 3.535448 2.550341 3.031752 3.882636 4.321671 0.000000 2.762133 1.393033 4.251434 3.570938 1.246987 2.804614 1.540032 2.603007 3.670480 2.648591 3.811711 2.980095 3.599230 2.491073 0.000000 4.841997 3.058321 1.401395 4.029849 3.791592 1.252191 2.638495 3.652508 2.568922 1.513730 3.781342 3.574480 2.966049 3.716528 2.951902 0.000000 1.497975 4.230105 6.898428 2.771758 4.840630 6.577985 3.806423 4.381873 5.874642 5.010023 4.995468 5.790376 6.538243 2.460511 4.165994 6.089932 0.000000 4.265523 1.495086 5.050201 4.996007 2.772560 3.552134 3.792302 5.054950 5.793912 4.465998 6.174222 5.269507 5.716911 4.212181 2.453572 4.076383 5.220393 0.000000 7.065398 4.862134 1.482130 5.873925 5.952767 2.724179 5.034072 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2.483613 3.376033 2.134099 4.838840 4.944489 3.883713 5.334722 5.974256 4.041254 2.513011 0.000000 3.600777 4.944516 4.721261 2.723457 4.919250 5.039739 2.655801 2.254806 2.242047 2.647324 1.104416 3.394620 3.388476 2.684623 4.176760 4.137467 4.477408 6.404406 6.178266 5.611852 7.078258 2.749720 2.714770 2.558405 0.000000 4.702390 5.810707 5.422665 4.413971 5.075362 5.337088 3.432662 2.222578 2.221792 3.431195 1.101934 2.672605 2.666261 4.037098 4.720989 4.689389 5.766744 7.136756 6.737257 7.015097 7.853664 2.704653 2.695617 3.799745 1.807881 0.000000 4.800680 4.605988 5.591182 5.634519 2.708016 4.022233 3.258657 2.325505 3.399522 3.857051 3.399119 1.089856 2.208716 4.593156 3.258701 4.301232 6.249403 5.337988 6.461984 7.179981 6.021353 2.664698 4.353412 4.879654 4.394448 3.559729 0.000000 6.144649 5.306450 4.088902 5.936660 4.376224 3.244231 3.873981 3.403572 2.335891 3.279810 3.399747 2.204270 1.092065 5.320559 4.327906 3.269853 7.576507 6.189160 4.773807 8.387362 7.345229 4.345948 2.690426 4.219285 4.390661 3.550587 2.696715 0.000000 2.123427 4.865741 6.910154 2.462194 5.559645 6.925745 4.070667 4.550039 5.785336 5.041604 4.815117 6.049415 6.654272 2.594293 4.770658 6.255552 1.104214 6.012062 8.247566 2.190331 5.851422 4.179713 6.462675 4.680101 4.090582 5.536915 6.649894 7.716089 0.000000 2.054044 4.907079 7.801078 3.762108 5.099709 7.273536 4.432192 4.712710 6.486253 5.780064 5.456750 6.075167 6.988980 3.282937 4.670020 6.886008 1.101490 5.759180 9.055886 2.198277 5.224868 4.023186 7.355189 5.732124 5.032930 6.087893 6.392820 8.036136 1.810557 0.000000 4.859021 2.115408 5.140872 5.669039 2.472558 3.242431 4.019859 5.065802 5.758758 4.622212 6.257495 4.959407 5.403455 4.777140 2.562232 4.063049 5.979624 1.103594 5.412295 5.784787 2.193243 5.395802 6.601698 5.297949 6.667775 7.134254 4.863380 5.728731 6.773443 6.431674 0.000000 4.961952 2.053529 4.873099 5.288209 3.770630 3.700196 4.404911 5.811417 6.222205 4.778951 6.759448 6.031333 6.282342 4.727581 3.271146 4.166472 5.789504 1.101773 5.081397 5.213129 2.198187 6.197379 6.923817 5.106592 6.910849 7.772646 6.198535 6.681756 6.494618 6.448971 1.807318 0.000000 7.013576 4.469128 2.131011 6.005642 5.779343 2.721623 5.169683 6.361948 5.156484 4.136333 6.466529 6.165952 5.459451 5.945298 5.030891 2.737399 8.059451 4.817193 1.103035 7.910197 6.306015 7.300533 5.175878 4.289576 6.693824 7.353550 6.715112 5.380006 8.264683 8.958664 4.802853 4.284688 0.000000 7.766168 5.739487 2.057786 6.309963 6.965686 3.790211 5.819135 6.831002 5.117392 4.435857 6.509978 6.678512 5.694030 6.510661 6.119501 3.317894 8.751877 6.384055 1.098907 8.748028 7.847101 7.857971 4.752994 4.334198 6.640062 7.287973 7.404288 5.552566 8.735955 9.707136 6.426260 5.918528 1.816385 0.000000 7.547359 5.313687 2.134141 6.548145 6.004043 2.694696 5.345703 6.149801 4.555420 4.092815 6.061424 5.632913 4.645473 6.409025 5.424885 2.723792 8.753830 5.826613 1.103213 8.893321 7.350727 7.192639 4.376405 4.448438 6.485020 6.750365 6.186900 4.273275 8.888647 9.583747 5.571168 5.562608 1.796288 1.817722 0.000000 2.725532 3.811367 7.275020 4.012725 4.870856 6.672239 4.639436 5.615935 7.034119 5.827759 6.515934 6.754249 7.513916 3.603327 4.296665 6.461791 2.181867 4.222202 8.260445 1.103501 3.450413 5.279807 7.883352 5.750845 6.166465 7.411819 7.033040 8.428422 3.106344 2.546890 5.148158 4.660296 7.874713 8.916343 8.909107 0.000000 2.795173 3.807358 6.357909 2.863338 5.380611 6.337066 4.328785 5.500573 6.423299 5.134991 6.008356 6.755023 7.232476 3.020888 4.443116 5.831018 2.181296 4.607548 7.415403 1.102561 4.377829 5.412097 7.088323 4.742759 5.441809 6.980766 7.289519 8.154905 2.517789 3.110652 5.611862 4.775249 7.128053 7.897472 8.204711 1.795482 0.000000 3.444605 5.215635 8.065456 4.143937 6.354198 7.891992 5.566543 6.429026 7.714460 6.602294 7.011736 7.772268 8.448752 4.188778 5.643731 7.441500 2.167443 5.848676 9.166603 1.105902 5.209462 6.048840 8.440932 6.265202 6.405530 7.849056 8.197200 9.437230 2.549511 2.541046 6.812124 6.159066 8.884427 9.669645 9.915814 1.791193 1.790072 0.000000 3.972624 2.737722 6.639624 5.103235 3.997110 5.527668 4.724804 5.938270 7.099115 5.728973 7.075477 6.575237 7.240421 4.440366 3.652173 5.758021 4.327538 2.184020 7.234813 3.500955 1.104064 5.878521 7.971787 5.942908 7.050308 8.042547 6.656245 7.912317 5.266092 4.731031 3.109777 2.546256 6.592117 8.029510 7.770379 2.596097 3.515165 4.286664 0.000000 3.877702 2.793627 6.837498 5.517762 2.826960 5.230358 4.388395 5.235631 6.710709 5.610452 6.619434 5.626963 6.505530 4.518026 3.052446 5.685886 4.612817 2.180314 7.463187 4.334189 1.102518 5.057340 7.705281 6.119648 6.835106 7.450322 5.453491 7.134403 5.637445 4.745943 2.522603 3.109702 6.928753 8.402797 7.768326 3.424537 4.608403 5.208146 1.796900 0.000000 5.320505 3.446719 7.199150 6.549670 4.120615 5.653565 5.599084 6.682593 7.801192 6.525981 7.966063 6.947984 7.623601 5.738919 4.203223 6.242042 5.914250 2.168478 7.520878 5.246924 1.106108 6.673386 8.697021 6.960290 8.155362 8.873639 6.795844 8.109047 6.894376 6.188085 2.550435 2.543026 6.764104 8.417049 7.872888 4.287404 5.289976 6.022109 1.790344 1.790453 0.000000 0.3981919 0.2714998 0.2285949 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= 245 245 245 245 245 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12593 LenP2D= 40119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.32D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 244 244 244 245 245 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1033.11929436541 -1032.97940173805 0.139892627360 -1033.40235754659 -0.422955808546 -1033.47787719901 -0.075519652420 -1033.58876455353 -0.110887354516 -1033.59423770260 -0.005473149072 -1033.59459008844 -0.000352385843 -1033.59471270668 -0.000122618232 -1033.59472827622 -0.000015569547 -1033.59525133329 -0.000523057069 -1033.59525110225 0.000000231042 -1033.59525210322 -0.000001000966 -1033.59525242676 -0.000000323543 -1033.59525251107 -0.000000084312 -1033.59525251898 -0.000000007909 -1033.59525251919 -0.000000000210 -1033.59525251922 -0.000000000033 -1033.59525251920 0.000000000020 -1033.59525252 18 1.029992712312e+03 -6.270416969092e+03 2.280866775106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39770006e-02 -4.49028222e-01 -5.90737242e-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 8 8 8 8 8 8 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 0.004263503 -0.010674988 -0.011468157 0.006968032 0.008346884 -0.004457468 -0.018748814 -0.002188965 0.005671135 -0.025055307 0.034391012 0.053521493 -0.035381640 -0.049874703 0.032770117 0.066470637 0.008662444 -0.019289372 -0.008556736 0.005374144 0.004288772 0.004747800 0.005272187 -0.004221962 -0.001188386 0.005293363 0.006044337 -0.005230936 0.004168714 -0.018573497 0.003152465 -0.002089525 0.000435925 -0.009591800 0.011223775 0.004224931 -0.004741878 0.004271897 -0.015733024 0.028135261 -0.027249118 -0.040746149 0.015687294 0.039755427 -0.025387304 -0.057053920 -0.000087356 0.010500355 -0.001131714 -0.010507749 -0.001711162 0.004874266 0.006975807 0.007737718 -0.004362250 -0.007556187 0.001135201 -0.006424276 0.009862599 0.000980044 0.005656653 -0.006306813 -0.007147947 -0.001096747 -0.001236449 0.002009827 -0.000082054 -0.001218990 -0.004200437 0.011963116 0.001396997 0.009431816 -0.007471907 -0.004872845 0.000092794 0.004561294 0.001904393 0.000655911 0.010740804 0.002080574 0.007147632 0.013028901 -0.001709022 -0.002334554 -0.002384749 0.000243176 -0.000770456 -0.006996768 0.001827960 0.003376995 0.001785577 -0.000287869 0.000372780 0.002603038 -0.006227450 0.002790593 0.000987922 -0.006685706 -0.003945853 0.002659660 -0.006298428 0.000472350 0.004879825 -0.002397261 -0.003052945 0.001708678 -0.001599199 -0.005424011 0.000556971 -0.000052830 0.002049607 -0.005200200 -0.002465385 0.000179679 0.000502797 0.001461237 0.001977488 0.000495030 0.001989656 0.005994133 0.004270559 -0.002915407 0.004602664 0.066470637 0.014842956 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1033.63167240150 -1033.63169825003 -0.000025848525 -1033.63169696597 0.000001284055 -1033.63169844409 -0.000001478113 -1033.63169845926 -0.000000015170 -1033.63169846562 -0.000000006365 -1033.63169846586 -0.000000000238 -1033.63169846583 0.000000000027 -1033.63169846589 -0.000000000057 -1033.63169847 9 1.028799609857e+03 -6.169700078792e+03 2.231413226633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 -18.810147 -18.805360 -18.798075 -18.767427 -18.758684 -18.755037 -10.035283 -10.026573 -10.025300 -9.961030 -9.949875 -9.949757 -9.949019 -9.926208 -9.920064 -9.919150 -9.900196 -9.896470 -9.895636 -9.895081 -9.889883 -1.015077 -1.006120 -0.999822 -0.936555 -0.928007 -0.925383 -0.817784 -0.729692 -0.703931 -0.695010 -0.680006 -0.649079 -0.638062 -0.604342 -0.592735 -0.562689 -0.521023 -0.515398 -0.509290 -0.486742 -0.473541 -0.469055 -0.467608 -0.443574 -0.429157 -0.423611 -0.416317 -0.414001 -0.407715 -0.401531 -0.399579 -0.397391 -0.382543 -0.371736 -0.365109 -0.362412 -0.351118 -0.347792 -0.343936 -0.335380 -0.332442 -0.328109 -0.327081 -0.318959 -0.317375 -0.306352 -0.300859 -0.299641 -0.298038 -0.288594 -0.282474 -0.261870 -0.257911 -0.246873 -0.241041 -0.225600 -0.220616 -0.207256 -0.057442 -0.050473 -0.035877 -0.020054 0.039253 0.047623 0.057274 0.082250 0.083445 0.089488 0.097185 0.105756 0.113470 0.120441 0.123644 0.131316 0.134507 0.137940 0.139329 0.141506 0.151747 0.154072 0.156588 0.158827 0.167119 0.170181 0.172337 0.175728 0.182647 0.185254 0.187314 0.192473 0.194799 0.204785 0.207106 0.208654 0.213098 0.222265 0.228680 0.232028 0.239376 0.246733 0.252513 0.255159 0.257748 0.261567 0.266545 0.275228 0.281865 0.292799 0.296905 0.300462 0.309179 0.313834 0.314523 0.320365 0.328957 0.332261 0.344329 0.351911 0.366956 0.376431 0.379132 0.385165 0.393655 0.400398 0.405233 0.427092 0.429210 0.432088 0.440663 0.444646 0.454034 0.476262 0.488696 0.496048 0.503209 0.512134 0.513036 0.531743 0.533182 0.542280 0.555470 0.562909 0.568130 0.571652 0.608880 0.628435 0.660890 0.662205 0.675343 0.677578 0.708947 0.721186 0.736558 0.773017 0.790939 0.800682 0.818757 0.826291 0.833176 0.843131 0.844293 0.858853 0.864058 0.881329 0.895262 0.903526 0.918675 0.930590 0.934506 0.953341 0.967142 0.979887 0.992743 1.003275 1.026616 1.039487 1.053828 1.058954 1.072045 1.075196 1.088671 1.098625 1.105205 1.111191 1.116171 1.127131 1.150750 1.173691 1.177656 1.188908 1.209705 1.213143 1.229754 1.251325 1.259146 1.286097 1.298589 1.329602 1.387998 1.416795 1.457816 1.557448 1.691082 1.714930 1.739123 1.767521 1.788205 1.836423 22.363621 22.452544 22.478801 22.485954 22.504490 22.507857 22.570294 22.589627 22.610877 22.626767 22.634162 22.658457 22.696369 22.711558 22.725515 41.510673 41.520474 41.541341 41.562796 41.578389 41.597136 29.115360 29.115792 29.115245 29.116546 29.116428 29.116297 15.955729 15.955666 15.956068 15.959572 15.959527 15.955795 15.958388 15.955520 15.958344 15.957788 15.956184 15.956670 15.954435 15.956592 15.956693 2.458660 2.482481 2.516242 2.813019 2.822304 2.815999 1.341224 1.547374 1.540967 1.568634 1.552731 1.586501 1.532719 1.594306 1.662086 1.604027 1.512495 1.618190 1.535761 1.681689 1.265119 1.506434 1.287550 1.237405 1.398171 1.532526 1.670114 1.419961 1.934242 1.539617 1.428850 1.806793 1.828807 1.415782 1.459538 1.398264 1.350471 1.313426 1.430202 1.354370 1.512380 1.502982 1.397484 1.363195 1.339456 1.776029 1.477528 1.760497 1.822071 1.848579 1.601208 2.328037 2.257340 2.396398 2.333068 2.400544 2.422777 1.446541 2.297102 2.254831 2.338448 1.544625 2.142100 1.990593 2.120147 1.273257 1.193666 1.321547 1.380083 1.181951 1.427104 1.179407 1.345895 1.353713 1.444256 1.393779 1.492843 1.125189 1.630344 1.482936 1.072821 1.336317 1.472144 1.241118 1.360724 1.537367 1.299825 1.326696 1.355252 1.449080 1.291177 1.689537 1.768567 2.263611 1.545696 1.676439 1.444541 1.618199 1.587058 1.951640 1.801067 1.647449 1.437214 1.447196 1.407887 1.570718 1.495489 1.669229 1.667609 1.733518 1.673413 1.796826 1.729502 1.699868 1.960428 1.801280 2.060869 1.647183 1.951661 2.004379 1.815742 1.847818 1.976967 1.924508 2.254876 2.281744 2.260672 2.064771 2.111133 2.212838 2.501656 2.664235 2.110366 2.272748 2.191991 2.416180 2.168715 2.840272 2.285176 1.947060 1.925153 2.187512 2.096877 1.940422 1.879687 2.100054 2.458907 2.267076 2.711618 2.203700 2.423612 2.439951 2.572437 2.713778 2.704175 2.581754 2.727000 2.742028 2.711052 2.763731 2.795097 2.840426 2.772508 2.887426 2.648212 2.774395 2.844031 2.803676 2.868051 2.855767 2.891155 2.930863 2.730283 2.787825 2.838009 2.964360 2.623542 2.611455 2.829884 2.659195 2.626583 2.804172 2.929900 2.715956 2.758115 2.777462 2.994949 2.997061 2.895516 2.974763 2.823882 2.941149 2.922823 2.968508 2.813736 2.970976 2.891465 2.888537 3.164121 3.139214 3.206726 3.370745 5.156109 5.135821 5.190581 5.336513 5.411197 5.470013 57.406223 57.400011 57.397635 57.405778 57.404574 57.392521 57.399856 57.413151 57.381420 57.381457 57.413505 57.392267 57.391555 57.396202 57.386330 105.849075 105.847404 105.846185 105.840990 105.837872 105.837302 1.028799609857D+03 PT23735.300S Fri Feb 9 22:31:37 2018 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 O O O O O O 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 -0.256898 -0.258483 -0.252098 -0.196269 -0.181895 -0.195285 0.054973 -0.326786 -0.253737 -0.301296 -0.539937 -0.173725 -0.223778 0.194461 0.176038 0.203162 -0.251855 -0.270228 -0.508635 -0.687028 -0.676103 0.301766 0.265426 0.325942 0.222641 0.260509 0.249526 0.265718 0.233524 0.221927 0.241340 0.217455 0.223156 0.235786 0.241942 0.222886 0.261242 0.225053 0.269997 0.217036 0.222533 0.00000 -18.75504 -10.03528 -10.02657 -10.02530 -9.96103 -9.94988 -9.94976 -9.94902 -9.92621 -9.92006 -9.91915 -9.90020 -9.89647 -9.89564 -9.89508 -9.88988 -1.01508 -1.00612 -0.99982 -0.93656 -0.92801 -0.92538 -0.81778 -0.72969 -0.70393 -0.69501 -0.68001 -0.64908 -0.63806 -0.60434 -0.59274 -0.56269 -0.52102 -0.51540 -0.50929 -0.48674 -0.47354 -0.46905 -0.46761 -0.44357 -0.42916 -0.42361 -0.41632 -0.41400 -0.40772 -0.40153 -0.39958 -0.39739 -0.38254 -0.37174 -0.36511 -0.36241 -0.35112 -0.34779 -0.34394 -0.33538 -0.33244 -0.32811 -0.32708 -0.31896 -0.31738 -0.30635 -0.30086 -0.29964 -0.29804 -0.28859 -0.28247 -0.26187 -0.25791 -0.24687 -0.24104 -0.22560 -0.22062 -0.20726 -0.05744 -0.05047 -0.03588 -0.02005 0.03925 0.04762 0.05727 0.08225 0.08344 0.08949 0.09718 0.10576 0.11347 0.12044 0.12364 0.13132 0.13451 0.13794 0.13933 0.14151 0.15175 0.15407 0.15659 0.15883 0.16712 0.17018 0.17234 0.17573 0.18265 0.18525 0.18731 0.19247 0.19480 0.20479 0.20711 0.20865 0.21310 0.22227 0.22868 0.23203 0.23938 0.24673 0.25251 0.25516 0.25775 0.26157 0.26654 0.27523 0.28186 0.29280 0.29691 0.30046 0.30918 0.31383 0.31452 0.32037 0.32896 0.33226 0.34433 0.35191 0.36696 0.37643 0.37913 0.38516 0.39366 0.40040 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-0.01011 0.00878 -0.02785 -0.00604 0.00152 0.01162 0.00362 -0.00047 0.00893 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13240 0.85926 0.95013 0.90345 1.07403 1.24652 1.09515 0.27298 0.46487 0.26577 1.13240 0.85926 0.94739 0.91466 1.21153 0.99430 1.21052 0.43015 0.16294 0.42022 1.13242 0.85924 0.95315 0.89881 1.16672 1.15353 1.08909 0.37187 0.36136 0.27941 1.13252 0.85914 0.97481 0.85927 1.19888 1.02463 1.15586 0.33340 0.37002 0.32237 1.13252 0.85913 0.97606 0.85819 1.04002 1.27346 1.06675 0.30471 0.41619 0.28555 1.13253 0.85913 0.97425 0.87009 1.08147 1.12025 1.17630 0.27828 0.38738 0.35905 1.17436 0.81367 0.71615 0.67523 0.84152 0.87341 0.86870 0.00431 0.01231 -0.05522 1.17440 0.81400 0.72698 0.64326 0.88484 0.80212 0.90936 0.10286 0.06345 0.18489 1.17441 0.81405 0.72878 0.61354 0.85846 0.80648 0.92872 0.00653 0.03811 0.24452 1.17431 0.81388 0.71818 0.68354 0.90779 0.86184 0.85704 0.17151 0.06390 0.09282 1.17435 0.81407 0.72781 0.65737 0.90299 0.91581 0.82583 0.18739 0.27187 0.08062 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0.25249 0.51002 0.25132 0.50922 0.26211 0.50805 0.23778 0.50685 0.27618 0.50990 0.27098 0.50806 0.23774 0.50715 0.27745 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 O O O O O O 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 -0.264559 -0.283349 -0.265623 -0.230906 -0.212580 -0.238725 0.075564 -0.306151 -0.213606 -0.344814 -0.558110 -0.166513 -0.246041 0.213425 0.231632 0.241994 -0.261898 -0.255913 -0.505243 -0.662212 -0.668078 0.292032 0.265409 0.330766 0.244991 0.261225 0.260502 0.243507 0.233747 0.224722 0.243490 0.219352 0.240400 0.234362 0.238658 0.228670 0.254173 0.216967 0.219122 0.254204 0.215404 0.00000 -5.00390424e-01 -5.17095776e-01 -7.81079799e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2719 -1.3143 -0.1985 1.8397 -118.0800 -112.1277 -115.5042 -4.8579 -15.9930 -2.8159 -2.8428 3.1096 -0.2669 -4.8579 -15.9930 -2.8159 -80.1470 -14.7813 17.8177 -3.1744 -0.2506 23.1622 5.6474 -20.1881 15.8881 10.4321 -2454.4713 -2144.8616 -2411.9437 15.9229 394.4098 -76.9419 272.9079 425.9833 321.6876 -760.9021 -744.7106 -692.0889 109.9511 175.6132 -70.7728 0 -1033.6316985 3.5E-9 2.665E-5 -2.1135165,2.3119371,-0.1984206,-3.6117585,-11.8904278,-2.0935391 C01 [X(C15H20O6)] -0.5003904 -0.5170958 -0.078108 @ -0.000052243 -0.000022628 0.000060427 -0.000007908 0.000004257 0.000039084 -0.000009437 0.000000626 -0.000011446 -0.000018231 0.000014103 0.000003289 0.000010099 0.000015102 0.000012106 0.000007097 -0.000014144 0.000004493 -0.000062152 0.000095687 0.000096512 -0.000009175 -0.000066529 0.000008570 0.000020596 0.000039147 0.000004334 0.000030197 -0.000068294 -0.000067393 -0.000007602 0.000006766 -0.000030577 0.000040662 0.000004800 0.000010398 -0.000022213 -0.000017224 -0.000016977 0.000068682 -0.000032602 -0.000088339 -0.000002421 -0.000045621 -0.000061138 0.000029265 0.000054105 0.000025088 0.000051948 0.000047853 0.000001644 -0.000008756 -0.000006612 0.000002300 -0.000007499 -0.000035930 0.000010030 -0.000011735 0.000011342 -0.000006975 -0.000004330 -0.000009275 -0.000019521 0.000000096 0.000014328 -0.000008240 0.000001137 -0.000021887 -0.000000785 -0.000015951 0.000007297 0.000011458 0.000008897 0.000001616 0.000000243 0.000012874 -0.000000560 0.000010389 -0.000000548 -0.000007201 0.000005218 0.000010315 0.000005062 0.000006499 -0.000005906 0.000000662 0.000001900 -0.000013875 0.000005383 0.000001513 -0.000005415 -0.000007306 0.000002315 -0.000002133 -0.000005334 0.000001007 -0.000018400 0.000000905 -0.000001211 0.000004368 0.000001647 -0.000005071 0.000003134 0.000005806 -0.000009082 0.000001604 -0.000001754 0.000001238 0.000005344 0.000002169 -0.000004669 0.000000877 0.000013036 0.000001054 -0.000011398 0.000004880 -0.000001733 -0.000007979 0.000001425 0.000009046 -0.000001885 0.000004897 0.000003002 276.15689999999984 AuxInfo=1/0/N:20,21,19,17,18,13,12,11,9,8,10,16,14,15,7,6,4,5,3,1,2/E:(1,2)(4,5)(13,14)(17,18)(20,21)/CRV:6.3,7.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:41OOOO1O1O1CCCCCC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s7s9;s8s9;s8;s9s12;s1s4s7;s2s5s7;s3s6s10;s1;s2;s3;s17;s18;s8;s9;s10;s11;s11;s12;s13;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000251039 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H20O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.15689999999984 0 1 AuxInfo=1/0/N:20,21,19,17,18,13,12,11,9,8,10,16,14,15,7,6,4,5,3,1,2/E:(1,2)(4,5)(13,14)(17,18)(20,21)/CRV:6.3,7.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:41OOOO1O1O1CCCCCC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s7s9;s8s9;s8;s9s12;s1s4s7;s2s5s7;s3s6s10;s1;s2;s3;s17;s18;s8;s9;s10;s11;s11;s12;s13;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25444.inp" -scrdir="/scratch/" chk=000251039-Freq.chk nprocshared=4 mem=3GB #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 000251039 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000543 0.000111 0.049548 0.017129 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.477975e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1875.8556177771 250 584 250 79 79 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 41 41 41 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 0 276.15689999999984 AuxInfo=1/0/N:20,21,19,17,18,13,12,11,9,8,10,16,14,15,7,6,4,5,3,1,2/E:(1,2)(4,5)(13,14)(17,18)(20,21)/CRV:6.3,7.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:41OOOO1O1O1CCCCCC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s7s9;s8s9;s8;s9s12;s1s4s7;s2s5s7;s3s6s10;s1;s2;s3;s17;s18;s8;s9;s10;s11;s11;s12;s13;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.126396 0.000000 5.817380 4.095808 0.000000 2.327762 3.573592 4.501753 0.000000 3.443279 2.332345 5.168579 4.688446 0.000000 5.242401 2.934116 2.326957 4.915731 3.314992 0.000000 2.403111 2.395558 3.780899 2.502643 2.492391 3.099267 0.000000 3.013343 3.819830 4.794643 3.476694 2.918090 4.014268 1.604414 0.000000 4.620689 4.497855 3.246368 3.856601 4.285770 3.344540 2.483152 2.276377 0.000000 3.778777 3.106774 2.381042 2.862510 3.611393 2.488558 1.577672 2.482330 1.603468 0.000000 3.863915 4.797622 4.557926 3.422933 4.357424 4.506951 2.415564 1.559792 1.559190 2.414189 0.000000 4.345862 4.283146 4.789727 4.797226 2.872287 3.589346 2.523694 1.531033 2.332517 2.917445 2.378630 0.000000 5.126539 4.670299 3.943075 4.972436 3.769668 3.162431 2.925664 2.335861 1.530622 2.529430 2.376406 1.364053 0.000000 1.390515 2.791889 4.554946 1.251680 3.512782 4.357275 1.544765 2.560778 3.535448 2.550341 3.031751 3.882636 4.321670 0.000000 2.762133 1.393033 4.251433 3.570938 1.246988 2.804614 1.540031 2.603008 3.670480 2.648590 3.811710 2.980095 3.599230 2.491072 0.000000 4.841997 3.058322 1.401394 4.029850 3.791593 1.252190 2.638496 3.652509 2.568922 1.513731 3.781342 3.574480 2.966050 3.716529 2.951902 0.000000 1.497975 4.230105 6.898427 2.771758 4.840630 6.577985 3.806424 4.381873 5.874642 5.010022 4.995468 5.790376 6.538243 2.460512 4.165994 6.089932 0.000000 4.265522 1.495086 5.050200 4.996006 2.772560 3.552134 3.792302 5.054949 5.793912 4.465997 6.174221 5.269506 5.716911 4.212180 2.453571 4.076382 5.220393 0.000000 7.065398 4.862134 1.482131 5.873925 5.952767 2.724178 5.034072 6.053517 4.519498 3.755752 5.929905 5.810302 4.911948 5.880846 5.182267 2.438091 8.154914 5.459625 0.000000 2.491173 4.131005 7.086478 3.334782 5.289704 6.804151 4.515703 5.461829 6.740987 5.586884 6.127070 6.753961 7.419311 3.209784 4.543169 6.391369 1.530516 4.845044 8.185979 0.000000 4.230072 2.494325 6.453377 5.474288 3.313647 5.001307 4.562482 5.675329 6.845535 5.565875 6.930931 6.073367 6.766318 4.638471 3.236060 5.448109 4.891519 1.531060 6.955187 4.337242 0.000000 2.675627 4.196486 5.808495 3.752698 3.074386 4.919981 2.261764 1.097928 3.336683 3.462966 2.297987 2.247650 3.316959 2.741689 2.974228 4.641188 3.928896 5.333556 7.068778 5.156643 5.663519 0.000000 5.530563 5.332468 3.150359 4.395007 5.327705 3.854013 3.461669 3.334591 1.099429 2.260572 2.288288 3.320842 2.256260 4.339361 4.658487 2.944689 6.680995 6.623001 4.356348 7.507612 7.757791 4.357574 0.000000 3.862283 3.527315 2.414814 2.279226 4.480361 3.295001 2.196819 3.182487 2.218031 1.102702 2.771201 3.898718 3.481304 2.483613 3.376032 2.134099 4.838840 4.944489 3.883713 5.334722 5.974256 4.041254 2.513011 0.000000 3.600777 4.944516 4.721261 2.723457 4.919249 5.039739 2.655802 2.254806 2.242047 2.647324 1.104416 3.394620 3.388475 2.684623 4.176760 4.137468 4.477408 6.404406 6.178266 5.611853 7.078258 2.749719 2.714770 2.558405 0.000000 4.702390 5.810707 5.422665 4.413971 5.075362 5.337088 3.432661 2.222578 2.221791 3.431194 1.101934 2.672605 2.666260 4.037097 4.720989 4.689389 5.766744 7.136756 6.737257 7.015097 7.853664 2.704653 2.695617 3.799744 1.807880 0.000000 4.800680 4.605988 5.591182 5.634519 2.708015 4.022233 3.258657 2.325505 3.399522 3.857051 3.399118 1.089857 2.208716 4.593155 3.258702 4.301232 6.249404 5.337988 6.461985 7.179981 6.021353 2.664699 4.353412 4.879653 4.394447 3.559730 0.000000 6.144648 5.306451 4.088902 5.936660 4.376224 3.244231 3.873981 3.403572 2.335891 3.279810 3.399746 2.204270 1.092065 5.320559 4.327906 3.269854 7.576508 6.189160 4.773808 8.387362 7.345229 4.345948 2.690425 4.219285 4.390660 3.550587 2.696715 0.000000 2.123427 4.865741 6.910154 2.462194 5.559645 6.925745 4.070667 4.550039 5.785337 5.041603 4.815117 6.049415 6.654272 2.594293 4.770657 6.255553 1.104214 6.012061 8.247566 2.190331 5.851422 4.179713 6.462675 4.680101 4.090582 5.536914 6.649894 7.716089 0.000000 2.054044 4.907080 7.801077 3.762108 5.099709 7.273536 4.432192 4.712709 6.486253 5.780064 5.456749 6.075167 6.988979 3.282937 4.670020 6.886008 1.101490 5.759180 9.055886 2.198277 5.224869 4.023185 7.355189 5.732124 5.032930 6.087892 6.392819 8.036136 1.810557 0.000000 4.859021 2.115408 5.140872 5.669038 2.472557 3.242431 4.019858 5.065802 5.758758 4.622212 6.257494 4.959406 5.403455 4.777139 2.562232 4.063048 5.979623 1.103593 5.412294 5.784787 2.193243 5.395802 6.601697 5.297948 6.667774 7.134253 4.863380 5.728731 6.773443 6.431674 0.000000 4.961952 2.053529 4.873098 5.288209 3.770630 3.700197 4.404911 5.811416 6.222205 4.778951 6.759447 6.031333 6.282341 4.727581 3.271145 4.166472 5.789504 1.101772 5.081397 5.213129 2.198186 6.197379 6.923817 5.106592 6.910850 7.772645 6.198535 6.681756 6.494618 6.448971 1.807317 0.000000 7.013575 4.469128 2.131011 6.005642 5.779343 2.721623 5.169683 6.361948 5.156483 4.136333 6.466528 6.165951 5.459451 5.945298 5.030890 2.737399 8.059451 4.817193 1.103034 7.910197 6.306015 7.300534 5.175878 4.289575 6.693824 7.353550 6.715112 5.380006 8.264683 8.958664 4.802852 4.284689 0.000000 7.766167 5.739487 2.057787 6.309963 6.965686 3.790211 5.819136 6.831002 5.117393 4.435858 6.509978 6.678512 5.694030 6.510661 6.119501 3.317893 8.751877 6.384055 1.098907 8.748028 7.847100 7.857971 4.752994 4.334198 6.640062 7.287973 7.404289 5.552567 8.735955 9.707136 6.426260 5.918528 1.816385 0.000000 7.547359 5.313688 2.134141 6.548145 6.004043 2.694696 5.345703 6.149802 4.555420 4.092816 6.061424 5.632913 4.645474 6.409025 5.424885 2.723791 8.753830 5.826613 1.103212 8.893321 7.350727 7.192640 4.376404 4.448438 6.485021 6.750365 6.186901 4.273276 8.888648 9.583747 5.571168 5.562608 1.796287 1.817721 0.000000 2.725533 3.811368 7.275021 4.012725 4.870857 6.672240 4.639437 5.615935 7.034119 5.827759 6.515934 6.754250 7.513917 3.603328 4.296666 6.461792 2.181867 4.222203 8.260446 1.103501 3.450413 5.279807 7.883352 5.750845 6.166466 7.411819 7.033040 8.428423 3.106344 2.546891 5.148158 4.660296 7.874713 8.916343 8.909108 0.000000 2.795173 3.807357 6.357908 2.863337 5.380611 6.337066 4.328785 5.500572 6.423299 5.134990 6.008356 6.755022 7.232475 3.020888 4.443116 5.831018 2.181296 4.607548 7.415402 1.102561 4.377829 5.412097 7.088323 4.742759 5.441808 6.980765 7.289518 8.154905 2.517788 3.110653 5.611861 4.775248 7.128052 7.897471 8.204710 1.795482 0.000000 3.444606 5.215635 8.065456 4.143937 6.354198 7.891993 5.566544 6.429025 7.714460 6.602294 7.011736 7.772268 8.448752 4.188779 5.643732 7.441501 2.167442 5.848677 9.166603 1.105903 5.209462 6.048840 8.440933 6.265202 6.405530 7.849056 8.197201 9.437230 2.549510 2.541046 6.812124 6.159066 8.884427 9.669645 9.915814 1.791193 1.790073 0.000000 3.972623 2.737721 6.639624 5.103234 3.997110 5.527668 4.724804 5.938270 7.099115 5.728972 7.075476 6.575237 7.240421 4.440365 3.652172 5.758021 4.327537 2.184021 7.234812 3.500954 1.104064 5.878521 7.971786 5.942907 7.050307 8.042547 6.656244 7.912316 5.266092 4.731031 3.109777 2.546256 6.592117 8.029510 7.770379 2.596097 3.515164 4.286665 0.000000 3.877703 2.793628 6.837498 5.517763 2.826960 5.230359 4.388395 5.235631 6.710709 5.610453 6.619434 5.626963 6.505531 4.518026 3.052447 5.685887 4.612817 2.180315 7.463188 4.334188 1.102519 5.057341 7.705281 6.119648 6.835107 7.450322 5.453492 7.134404 5.637445 4.745944 2.522604 3.109702 6.928753 8.402797 7.768326 3.424537 4.608403 5.208146 1.796900 0.000000 5.320505 3.446719 7.199150 6.549669 4.120615 5.653566 5.599084 6.682593 7.801192 6.525981 7.966062 6.947983 7.623601 5.738918 4.203223 6.242042 5.914249 2.168478 7.520878 5.246924 1.106108 6.673386 8.697020 6.960289 8.155362 8.873638 6.795844 8.109048 6.894375 6.188085 2.550435 2.543025 6.764104 8.417048 7.872888 4.287404 5.289976 6.022109 1.790344 1.790453 0.000000 C15H20O6 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 0 276.15689999999984 AuxInfo=1/0/N:20,21,19,17,18,13,12,11,9,8,10,16,14,15,7,6,4,5,3,1,2/E:(1,2)(4,5)(13,14)(17,18)(20,21)/CRV:6.3,7.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:41OOOO1O1O1CCCCCC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s7s9;s8s9;s8;s9s12;s1s4s7;s2s5s7;s3s6s10;s1;s2;s3;s17;s18;s8;s9;s10;s11;s11;s12;s13;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3981920 0.2714999 0.2285949 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= 13861 NPrTT= 70626 LenC2= 12593 LenP2D= 40119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.32D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 244 244 245 245 245 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1033.15611754930 -1032.89914978568 0.256967763619 -1033.42449458716 -0.525344801486 -1033.48942745985 -0.064932872682 -1033.62011695447 -0.130689494626 -1033.63060981758 -0.010492863111 -1033.63131382456 -0.000704006972 -1033.63163889364 -0.000325069081 -1033.63166045625 -0.000021562615 -1033.63175586102 -0.000095404766 -1033.63175471978 0.000001141240 -1033.63175691175 -0.000002191970 -1033.63175823615 -0.000001324403 -1033.63175841258 -0.000000176431 -1033.63175842110 -0.000000008519 -1033.63175842141 -0.000000000310 -1033.63175842155 -0.000000000144 -1033.63175842157 -0.000000000014 -1033.63175842 18 1.028799374278e+03 -6.169700280019e+03 2.231413529542e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209548 IEndB= 209548 NGot= 402653184 MDV= 402523027 LenX= 402523027 LenY= 402460086 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 2.48D+02 4.89D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.83D+02 3.68D+00. 123 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 2.81D-01 3.97D-02. 123 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 1.13D-04 7.39D-04. 80 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 1.36D-08 7.53D-06. 4 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 1.44D-12 1.46D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.26D-15 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 579 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.626 1.411 167.510 3.271 -1.922 159.870 292.119 -0.751 258.479 24.826 11.689 345.692 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6208.200S Fri Feb 9 22:57:36 2018 -18.81014 -18.80536 -18.79806 -18.76743 -18.75871 -18.75502 -10.03528 -10.02656 -10.02531 -9.96103 -9.94987 -9.94974 -9.94902 -9.92621 -9.92007 -9.91915 -9.90020 -9.89647 -9.89565 -9.89509 -9.88988 -1.01507 -1.00612 -0.99981 -0.93655 -0.92801 -0.92537 -0.81779 -0.72969 -0.70393 -0.69501 -0.68000 -0.64908 -0.63806 -0.60434 -0.59273 -0.56269 -0.52102 -0.51539 -0.50929 -0.48674 -0.47354 -0.46905 -0.46761 -0.44358 -0.42916 -0.42361 -0.41632 -0.41400 -0.40771 -0.40153 -0.39958 -0.39739 -0.38254 -0.37174 -0.36511 -0.36241 -0.35112 -0.34779 -0.34394 -0.33538 -0.33244 -0.32811 -0.32708 -0.31896 -0.31738 -0.30635 -0.30085 -0.29964 -0.29804 -0.28859 -0.28247 -0.26186 -0.25791 -0.24687 -0.24104 -0.22561 -0.22061 -0.20726 -0.05744 -0.05047 -0.03587 -0.02006 0.03926 0.04763 0.05729 0.08225 0.08346 0.08950 0.09719 0.10576 0.11348 0.12045 0.12364 0.13132 0.13451 0.13795 0.13933 0.14150 0.15174 0.15407 0.15659 0.15882 0.16712 0.17018 0.17233 0.17573 0.18265 0.18526 0.18731 0.19248 0.19480 0.20479 0.20711 0.20866 0.21310 0.22227 0.22870 0.23204 0.23939 0.24673 0.25252 0.25517 0.25775 0.26157 0.26655 0.27525 0.28186 0.29282 0.29690 0.30047 0.30919 0.31383 0.31453 0.32037 0.32896 0.33228 0.34433 0.35191 0.36697 0.37646 0.37914 0.38515 0.39367 0.40038 0.40524 0.42708 0.42920 0.43212 0.44067 0.44466 0.45405 0.47626 0.48869 0.49608 0.50318 0.51216 0.51304 0.53174 0.53317 0.54230 0.55549 0.56293 0.56812 0.57165 0.60888 0.62844 0.66089 0.66222 0.67533 0.67758 0.70892 0.72119 0.73655 0.77303 0.79095 0.80071 0.81876 0.82629 0.83322 0.84316 0.84427 0.85886 0.86406 0.88135 0.89528 0.90353 0.91869 0.93061 0.93451 0.95336 0.96714 0.97990 0.99274 1.00328 1.02661 1.03949 1.05382 1.05895 1.07205 1.07521 1.08867 1.09863 1.10520 1.11119 1.11616 1.12713 1.15076 1.17370 1.17766 1.18890 1.20970 1.21316 1.22979 1.25133 1.25916 1.28610 1.29859 1.32961 1.38801 1.41680 1.45781 1.55745 1.69109 1.71493 1.73917 1.76751 1.78821 1.83643 22.36362 22.45254 22.47880 22.48595 22.50450 22.50786 22.57030 22.58962 22.61087 22.62677 22.63416 22.65846 22.69637 22.71155 22.72552 41.51067 41.52048 41.54135 41.56280 41.57839 41.59713 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 O O O O O O 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 -0.264545 -0.283418 -0.265656 -0.230876 -0.212645 -0.238735 0.075882 -0.306253 -0.213501 -0.345165 -0.558198 -0.166496 -0.245948 0.213274 0.231739 0.242058 -0.261894 -0.255819 -0.505241 -0.662314 -0.668176 0.292047 0.265409 0.330856 0.245016 0.261255 0.260488 0.243480 0.233742 0.224734 0.243447 0.219327 0.240398 0.234368 0.238658 0.228709 0.254194 0.216987 0.219154 0.254230 0.215428 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 O O O O O O C C C C C C C C C C C C C C C -0.264545 -0.283418 -0.265656 -0.230876 -0.212645 -0.238735 0.075882 -0.014206 0.051907 -0.014309 -0.051927 0.093992 -0.002468 0.213274 0.231739 0.242058 0.196583 0.206956 0.208182 0.037576 0.020637 0.00000 3.87241865e-01 2.22899091e-01 -5.69279576e-01 1.91625729e+02 1.41088825e+00 1.67510096e+02 3.27128653e+00 -1.92237984e+00 1.59870344e+02 -11.6672 -0.0007 0.0004 0.0007 4.1392 8.9311 25.9311 42.5849 53.5318 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8934 42.4879 53.5177 57.0855 60.8595 72.5004 84.8897 93.5006 106.4171 121.6341 131.4042 144.6556 148.4150 170.3856 203.4612 208.9278 217.0007 248.6545 259.2867 271.8078 308.1920 315.9709 338.8488 377.0797 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