Gaussian 09 GINC-KIMIK2107 CBGUSER 000146127 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 396.4047999999999 0 1 AuxInfo=1/0/N:23,24,21,22,15,16,17,18,19,20,13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)/CRV:9.3,10.3,11.2,12.2,17.1,18.1,19.1,20.1/rA:48SSSSO1O1O1O1NNNNN2N2CCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s1;s2;s2;;;s1;s2;;;s9;s10;s3s15;s4s16;s9s11s13;s10s12s14;s1;s2;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16784.inp" -scrdir="/scratch/" chk=000146127.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146127 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 32 32 32 32 16 16 16 16 14 14 14 14 14 14 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 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 2 2 3 3 4 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 21 21 21 22 22 22 23 23 23 24 24 24 5 6 11 21 7 8 12 22 4 17 18 15 19 33 16 20 34 19 35 20 36 19 23 20 24 17 25 26 18 27 28 29 30 31 32 37 38 39 40 41 42 43 44 45 46 47 48 1.4503 1.4494 1.7116 1.7766 1.4504 1.4494 1.7115 1.7766 2.0545 1.8191 1.809 1.4447 1.3847 1.0165 1.4443 1.3849 1.0159 1.441 1.0265 1.4409 1.0258 1.2931 1.4559 1.293 1.4559 1.5235 1.0943 1.0969 1.5236 1.0966 1.0962 1.0956 1.095 1.0956 1.0952 1.0915 1.0916 1.0923 1.0917 1.0916 1.0924 1.0951 1.095 1.0945 1.0952 1.0956 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 5 5 5 6 6 11 7 7 7 8 8 12 4 3 15 15 19 16 16 20 1 1 19 2 2 20 19 20 9 9 9 17 17 25 10 10 10 18 18 27 3 3 3 15 15 29 4 4 4 16 16 31 9 9 11 10 10 12 1 1 1 37 37 38 2 2 2 40 40 41 13 13 13 43 43 44 14 14 14 46 46 47 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 10 10 10 11 11 11 12 12 12 13 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 6 11 21 11 21 21 8 12 22 12 22 22 17 18 19 33 33 20 34 34 19 35 35 20 36 36 23 24 17 25 26 25 26 26 18 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 11 13 13 12 14 14 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 120.8142 108.5027 107.3333 110.4542 108.0387 99.5518 120.8021 108.5144 107.3293 110.4578 108.0384 99.5553 101.4552 101.7689 127.2927 115.0965 117.6099 127.2961 114.896 117.8017 126.803 115.0272 117.8911 126.8117 112.3975 118.1936 117.6986 117.6956 111.3834 110.6995 108.6995 111.6921 107.5767 106.5771 111.3797 109.1076 109.988 110.2269 109.6604 106.351 112.3439 107.4125 109.1789 110.0759 110.5144 107.1329 112.3425 108.8636 108.8587 109.5644 108.829 108.2984 114.6507 127.4222 117.9269 114.6414 127.4277 117.9308 109.1141 109.016 107.9829 111.0754 109.7756 109.8137 108.9929 109.0579 108.026 111.0594 109.7446 109.8976 111.5149 111.5193 108.949 109.9285 107.3705 107.3775 111.9847 112.5129 108.2006 111.1233 106.396 106.218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 21 21 5 5 5 6 6 6 11 11 11 7 7 8 8 22 22 7 7 7 8 8 8 12 12 12 17 4 4 4 3 3 3 19 19 19 33 33 33 15 15 33 33 20 20 20 34 34 34 16 16 34 34 1 1 35 35 2 2 36 36 23 23 19 19 19 24 24 20 20 20 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 12 12 12 12 12 12 22 22 22 22 22 22 22 22 22 4 17 17 17 18 18 18 15 15 15 15 15 15 19 19 19 19 16 16 16 16 16 16 20 20 20 20 19 19 19 19 20 20 20 20 19 19 23 23 23 20 20 24 24 24 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 35 19 35 19 35 37 38 39 37 38 39 37 38 39 20 36 20 36 20 36 40 41 42 40 41 42 40 41 42 18 15 29 30 16 31 32 17 25 26 17 25 26 11 13 11 13 18 27 28 18 27 28 12 14 12 14 9 13 9 13 10 14 10 14 9 11 43 44 45 10 12 46 47 48 3 29 30 3 29 30 3 29 30 4 31 32 4 31 32 4 31 32 162.633 -23.6035 28.0982 -158.1383 -85.3489 88.4145 175.1413 53.6759 -65.5865 -53.0992 -174.5646 66.1731 62.2093 -59.2561 -178.5185 162.6309 -36.1595 28.0995 -170.6909 -85.3502 75.8593 174.4124 53.0154 -66.3963 -53.8464 -175.2434 65.3449 61.4674 -59.9296 -179.3413 -89.9964 -60.0053 178.806 62.9592 179.9947 58.4598 -59.4001 -179.5866 55.5032 -61.233 0.7779 -124.1322 119.1315 0.1428 179.9987 179.7703 -0.3738 -89.5939 148.4979 32.1999 91.344 -30.5642 -146.8622 -179.8559 0.0147 -0.8176 179.0529 175.1104 -4.7601 1.5047 -178.3658 -34.8839 145.2325 164.865 -15.0186 0.089 179.9408 61.5962 -61.7204 179.9322 179.9923 -0.1409 67.4274 -58.5897 -175.6246 -61.6629 57.9863 176.1267 62.6899 -177.6608 -59.5205 179.3114 -61.0393 57.101 -61.6653 59.4685 177.7124 59.5922 -179.274 -61.0302 176.3511 -62.5151 55.7287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 104768 LenC2= 17256 LenP2D= 48949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.34D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00223 0.00292 0.00438 0.00475 0.00532 0.00597 0.00816 0.00839 0.00991 0.01115 0.01142 0.01243 0.01365 0.01572 0.01723 0.01963 0.02064 0.02804 0.02953 0.03055 0.03306 0.03488 0.03715 0.04638 0.04885 0.05080 0.05481 0.05621 0.05673 0.05828 0.06330 0.06531 0.06708 0.06866 0.07283 0.07862 0.08297 0.08915 0.09127 0.09241 0.09518 0.09578 0.09618 0.09633 0.10061 0.10088 0.10990 0.11086 0.11620 0.12432 0.12821 0.13027 0.13638 0.14094 0.14567 0.14647 0.15236 0.15408 0.15536 0.15641 0.15729 0.15919 0.15967 0.16005 0.16012 0.16022 0.16121 0.16193 0.16399 0.16499 0.16677 0.17508 0.19733 0.21771 0.21785 0.22324 0.22772 0.23259 0.23661 0.23857 0.24436 0.24791 0.24933 0.25157 0.25324 0.25692 0.26047 0.27125 0.27678 0.28114 0.28430 0.30130 0.30521 0.30719 0.32158 0.33975 0.34043 0.34126 0.34145 0.34172 0.34175 0.34206 0.34222 0.34230 0.34237 0.34268 0.34276 0.34309 0.34357 0.34433 0.34505 0.34662 0.34690 0.34796 0.34801 0.36217 0.37179 0.38220 0.38631 0.39237 0.40215 0.42516 0.43291 0.44043 0.44847 0.45725 0.48492 0.49575 0.57369 0.58195 0.69179 0.70627 0.76640 0.92987 0.95421 0.95723 5.43586 RFO step: Lambda=-1.89630385D-07. 1 2 3 0.00278957 0.00000387 0.00000000 0.00000163 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 3.08288 3.07613 3.53290 3.57846 3.06541 3.09682 3.54331 3.59360 4.29826 3.60419 3.60533 2.78015 2.64135 1.93746 2.77488 2.62472 1.94970 2.69377 1.94658 2.69643 1.94213 2.48549 2.78500 2.48196 2.78290 2.89587 2.10115 2.09752 2.91025 2.08715 2.09650 2.08899 2.08042 2.07792 2.08153 2.08473 2.07505 2.07684 2.07523 2.07690 2.07507 2.10474 2.10244 2.08151 2.10233 2.10252 2.08421 2.05932 1.78463 1.97261 1.97053 1.90776 1.74032 2.10868 1.82590 1.94018 1.89176 1.88391 1.78474 1.75122 1.73605 2.17685 2.00804 2.03017 2.10499 2.07791 2.04487 2.04553 1.87142 2.08000 2.21858 1.89494 2.06326 2.06561 2.11448 1.93798 1.94457 1.92736 1.88683 1.87105 1.89374 1.98299 1.87419 1.92703 1.92498 1.86090 1.89249 1.97852 1.80617 1.89186 1.95168 1.92367 1.90742 1.89847 1.89561 1.88003 1.91741 1.93517 1.93599 2.02525 2.21605 2.04180 2.01489 2.12659 2.14050 1.78849 1.83985 1.84981 1.97284 2.00762 1.98061 1.84870 1.86435 1.84789 1.97804 1.95327 1.96057 1.97203 1.95926 1.90000 1.87794 1.87230 1.87817 1.96631 1.97917 1.89192 1.87330 1.86269 1.88548 2.85881 0.46506 0.62803 -1.76572 -1.39442 2.49502 2.79770 0.72999 -1.37474 -1.15431 3.06117 0.95643 0.91522 -1.15248 3.02597 2.69395 0.04785 0.42259 -2.22351 -1.56454 2.07255 2.92178 0.80820 -1.28466 -1.01129 -3.12487 1.06545 0.98162 -1.13196 3.05836 -1.43130 -0.94615 -3.06380 1.19553 -3.07159 1.12518 -0.97289 3.08569 0.98140 -1.12443 0.34826 -1.75603 2.42132 0.21317 -2.94307 2.94602 -0.21023 -1.21999 2.92965 0.86958 2.28290 0.14935 -1.91071 3.09784 0.00755 -0.39845 2.79445 -2.33400 0.82072 -0.03137 3.12336 0.04249 3.13233 2.64717 -0.54618 0.07098 -3.08538 0.99168 -1.13593 3.06977 3.06647 -0.02010 1.26559 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0.00000 -0.00005 -0.00006 0.00002 -0.00005 -0.00003 -0.00005 -0.00001 -0.00002 0.00001 -0.00001 0.00004 0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00009 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00003 -0.00003 0.00008 -0.00003 0.00010 -0.00006 0.00007 -0.00002 0.00001 0.00008 -0.00009 -0.00001 -0.00003 0.00001 0.00005 0.00000 -0.00005 -0.00003 0.00005 0.00010 0.00008 0.00018 -0.00011 -0.00014 -0.00013 0.00000 0.00012 -0.00007 -0.00007 0.00010 -0.00004 0.00005 0.00004 -0.00006 0.00003 0.00000 0.00017 -0.00014 0.00000 -0.00007 -0.00006 0.00010 0.00002 -0.00001 0.00001 0.00017 -0.00007 0.00005 -0.00012 0.00002 -0.00006 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00006 -0.00002 0.00005 -0.00003 -0.00007 0.00007 0.00000 0.00007 -0.00001 -0.00004 0.00002 -0.00001 -0.00002 0.00005 -0.00001 0.00004 -0.00003 -0.00002 -0.00004 0.00003 0.00000 0.00005 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-0.00013 -0.00004 -0.00005 -0.00007 0.00005 -0.00005 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00001 -0.00005 -0.00009 -0.00018 0.00010 0.00023 -0.00003 -0.00013 0.00009 0.00007 0.00009 0.00012 -0.00027 -0.00016 0.00007 -0.00002 0.00018 -0.00010 0.00012 -0.00008 -0.00006 0.00043 0.00047 0.00070 -0.00018 -0.00061 -0.00037 0.00016 0.00027 -0.00001 -0.00013 0.00022 0.00008 -0.00014 -0.00002 0.00003 0.00002 0.00018 0.00004 -0.00013 -0.00014 0.00007 0.00002 0.00006 -0.00007 -0.00003 -0.00005 0.00011 -0.00016 0.00005 -0.00002 0.00003 -0.00001 -0.00018 0.00022 -0.00005 -0.00004 0.00013 -0.00008 0.00003 -0.00011 0.00013 -0.00001 -0.00009 0.00006 -0.00007 0.00000 0.00006 -0.00008 0.00005 0.00003 0.00011 -0.00005 0.00002 0.00001 0.00006 -0.00015 -0.00015 0.00008 0.00007 -0.00002 0.00002 0.00000 0.00060 -0.00142 0.00067 -0.00135 0.00038 -0.00164 0.00033 0.00037 0.00030 0.00032 0.00035 0.00028 0.00051 0.00054 0.00047 -0.00151 0.00111 -0.00146 0.00116 -0.00151 0.00111 0.00022 0.00035 0.00028 0.00021 0.00033 0.00027 0.00024 0.00036 0.00029 0.00070 -0.00093 -0.00090 -0.00088 -0.00235 -0.00230 -0.00223 -0.00116 -0.00117 -0.00120 -0.00130 -0.00131 -0.00134 0.00188 0.00172 0.00207 0.00192 0.00121 0.00113 0.00119 0.00127 0.00119 0.00125 -0.00044 -0.00044 -0.00051 -0.00051 -0.00088 -0.00074 0.00127 0.00141 0.00149 0.00149 -0.00139 -0.00139 0.00056 0.00041 -0.00261 -0.00267 -0.00247 -0.00021 -0.00021 0.00152 0.00160 0.00150 0.00003 0.00006 -0.00007 -0.00008 -0.00006 -0.00019 -0.00014 -0.00011 -0.00024 -0.00067 -0.00081 -0.00081 -0.00060 -0.00074 -0.00074 -0.00082 -0.00096 -0.00097 3.08286 3.07619 3.53208 3.57847 3.06534 3.09699 3.54432 3.59349 4.29838 3.60400 3.60554 2.78012 2.64135 1.93740 2.77475 2.62473 1.94972 2.69368 1.94654 2.69665 1.94224 2.48539 2.78497 2.48183 2.78286 2.89582 2.10108 2.09757 2.91020 2.08718 2.09653 2.08901 2.08041 2.07791 2.08153 2.08471 2.07505 2.07683 2.07522 2.07693 2.07506 2.10473 2.10244 2.08151 2.10229 2.10252 2.08422 2.05927 1.78454 1.97243 1.97063 1.90799 1.74029 2.10855 1.82599 1.94024 1.89185 1.88404 1.78447 1.75106 1.73612 2.17683 2.00822 2.03007 2.10511 2.07784 2.04482 2.04596 1.87189 2.08071 2.21840 1.89433 2.06290 2.06577 2.11476 1.93797 1.94444 1.92757 1.88691 1.87091 1.89372 1.98302 1.87420 1.92720 1.92501 1.86077 1.89234 1.97859 1.80619 1.89193 1.95162 1.92364 1.90737 1.89858 1.89545 1.88008 1.91739 1.93520 1.93598 2.02507 2.21627 2.04175 2.01485 2.12672 2.14042 1.78852 1.83975 1.84994 1.97283 2.00753 1.98066 1.84863 1.86434 1.84795 1.97796 1.95332 1.96060 1.97214 1.95921 1.90002 1.87795 1.87235 1.87802 1.96617 1.97926 1.89199 1.87328 1.86270 1.88547 2.85942 0.46365 0.62870 -1.76707 -1.39404 2.49338 2.79803 0.73037 -1.37444 -1.15399 3.06152 0.95672 0.91573 -1.15194 3.02644 2.69244 0.04896 0.42113 -2.22236 -1.56605 2.07365 2.92201 0.80855 -1.28438 -1.01108 -3.12453 1.06572 0.98185 -1.13160 3.05865 -1.43060 -0.94708 -3.06469 1.19465 -3.07395 1.12288 -0.97512 3.08453 0.98023 -1.12564 0.34696 -1.75734 2.41998 0.21505 -2.94135 2.94809 -0.20831 -1.21878 2.93078 0.87077 2.28417 0.15054 -1.90946 3.09740 0.00711 -0.39896 2.79394 -2.33489 0.81998 -0.03010 3.12477 0.04398 3.13382 2.64578 -0.54757 0.07155 -3.08498 0.98906 -1.13860 3.06730 3.06626 -0.02031 1.26711 -0.86507 -2.95882 -1.00526 1.02852 -3.12935 1.13273 -3.11667 -0.99136 -3.11209 -1.07830 1.04701 -0.96358 1.10905 -3.02796 1.14169 -3.06887 -0.92269 -3.09047 -1.01784 1.12833 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000029 0.009658 0.002790 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.258534e-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 R44 R45 R46 R47 1 1 1 1 2 2 2 2 3 3 4 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 21 21 21 22 22 22 23 23 23 24 24 24 5 6 11 21 7 8 12 22 4 17 18 15 19 33 16 20 34 19 35 20 36 19 23 20 24 17 25 26 18 27 28 29 30 31 32 37 38 39 40 41 42 43 44 45 46 47 48 1.6314 1.6278 1.8695 1.8936 1.6221 1.6388 1.875 1.9017 2.2745 1.9073 1.9079 1.4712 1.3977 1.0253 1.4684 1.3889 1.0317 1.4255 1.0301 1.4269 1.0277 1.3153 1.4738 1.3134 1.4726 1.5324 1.1119 1.11 1.54 1.1045 1.1094 1.1054 1.1009 1.0996 1.1015 1.1032 1.0981 1.099 1.0982 1.099 1.0981 1.1138 1.1126 1.1015 1.1125 1.1126 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 5 5 5 6 6 11 7 7 7 8 8 12 4 3 15 15 19 16 16 20 1 1 19 2 2 20 19 20 9 9 9 17 17 25 10 10 10 18 18 27 3 3 3 15 15 29 4 4 4 16 16 31 9 9 11 10 10 12 1 1 1 37 37 38 2 2 2 40 40 41 13 13 13 43 43 44 14 14 14 46 46 47 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 10 10 10 11 11 11 12 12 12 13 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 6 11 21 11 21 21 8 12 22 12 22 22 17 18 19 33 33 20 34 34 19 35 35 20 36 36 23 24 17 25 26 25 26 26 18 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 11 13 13 12 14 14 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 117.9906 102.2518 113.0223 112.9028 109.3068 99.7127 120.8185 104.6165 111.1639 108.3898 107.9401 102.258 100.3374 99.4685 124.7242 115.0521 116.3202 120.6068 119.0557 117.1627 117.2001 107.2242 119.1754 127.1152 108.572 118.2164 118.3508 121.151 111.0378 111.4159 110.4294 108.1073 107.2031 108.5034 113.6168 107.3829 110.4104 110.293 106.6219 108.4314 113.3608 103.4857 108.3958 111.8233 110.2182 109.2871 108.7741 108.6105 107.7176 109.8597 110.877 110.9239 116.0386 126.9701 116.9864 115.445 121.8447 122.6416 102.473 105.4158 105.9864 113.0355 115.0282 113.4803 105.9225 106.8192 105.8762 113.3331 111.914 112.3325 112.989 112.2572 108.862 107.5979 107.2746 107.6113 112.6615 113.3984 108.3991 107.3323 106.7241 108.0299 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 6 6 21 21 5 5 5 6 6 6 11 11 11 7 7 8 8 22 22 7 7 7 8 8 8 12 12 12 17 4 4 4 3 3 3 19 19 19 33 33 33 15 15 33 33 20 20 20 34 34 34 16 16 34 34 1 1 35 35 2 2 36 36 23 23 19 19 19 24 24 20 20 20 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 12 12 12 12 12 12 22 22 22 22 22 22 22 22 22 4 17 17 17 18 18 18 15 15 15 15 15 15 19 19 19 19 16 16 16 16 16 16 20 20 20 20 19 19 19 19 20 20 20 20 19 19 23 23 23 20 20 24 24 24 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 35 19 35 19 35 37 38 39 37 38 39 37 38 39 20 36 20 36 20 36 40 41 42 40 41 42 40 41 42 18 15 29 30 16 31 32 17 25 26 17 25 26 11 13 11 13 18 27 28 18 27 28 12 14 12 14 9 13 9 13 10 14 10 14 9 11 43 44 45 10 12 46 47 48 3 29 30 3 29 30 3 29 30 4 31 32 4 31 32 4 31 163.7979 26.6462 35.9834 -101.1683 -79.8944 142.9539 160.2964 41.8256 -78.7668 -66.1372 175.392 54.7996 52.4385 -66.0323 173.3753 154.3517 2.7414 24.2124 -127.398 -89.6415 118.7482 167.4058 46.3066 -73.6059 -57.9424 -179.0416 61.0459 56.2425 -64.8567 175.2308 -82.0073 -54.2103 -175.5427 68.499 -175.9894 64.468 -55.7425 176.7971 56.2301 -64.4252 19.9539 -100.6131 138.7316 12.2137 -168.6257 168.7944 -12.0451 -69.9002 167.8564 49.8233 130.8007 8.5573 -109.4758 177.4934 0.4327 -22.8292 160.1101 -133.7286 47.024 -1.7971 178.9555 2.4345 179.4692 151.6716 -31.2937 4.0669 -176.7795 56.8188 -65.0842 175.8847 175.6959 -1.1518 72.5129 -49.6567 -169.6137 -57.5989 58.9267 -179.2944 64.9054 -178.569 -56.7901 -178.3013 -61.7756 60.0032 -55.1705 63.5906 -173.4426 65.4481 -175.7907 -52.824 -177.024 -58.2629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.4047999999999 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5.624208 5.233226 5.284922 2.570741 2.600800 6.383302 5.077507 2.378748 6.869427 0.000000 7.808520 1.711496 6.537328 4.971382 7.115362 8.835542 2.570858 2.600748 7.062595 2.378705 6.894958 0.000000 3.082222 7.595931 5.237490 5.835410 4.414020 2.823379 8.467322 6.765959 2.401165 8.206412 2.343938 8.755908 0.000000 9.257889 3.897719 6.152914 4.907174 8.821942 10.291460 4.904496 4.391534 7.530024 2.401389 8.030518 2.343841 9.615504 0.000000 4.561421 5.270507 2.781636 3.328465 5.109230 5.369188 6.502158 4.749866 1.444678 5.297625 2.865532 5.880817 3.743385 6.198044 0.000000 8.833884 4.544388 4.425013 2.772986 8.700327 9.507536 5.810646 3.992223 6.511871 1.444253 7.461374 3.772135 8.450885 3.048347 5.535599 0.000000 6.069199 5.944685 1.819103 3.002439 6.624860 6.803426 7.304227 5.440694 2.452191 5.181263 4.364627 6.151478 4.841643 5.887166 1.523529 5.071707 0.000000 8.286563 5.071221 3.001634 1.809044 8.380164 8.940977 6.475959 4.434856 5.422330 2.451834 6.755661 4.543355 7.509637 3.704564 4.475673 1.523581 3.750952 0.000000 2.821606 6.475407 4.434810 4.919244 3.932470 3.147380 7.417556 5.738898 1.384693 7.108400 1.441031 7.567736 1.293085 8.388979 2.535457 7.427389 3.796346 6.502306 0.000000 8.354819 2.821479 5.734459 4.198794 7.879675 9.316273 3.932498 3.147438 6.881662 1.384919 7.199738 1.440906 8.803729 1.293044 5.650472 2.535313 5.574023 3.356108 7.614638 0.000000 1.776617 7.441489 7.665898 7.907434 2.606748 2.617576 7.848161 7.222963 4.584198 9.240653 2.663694 8.805460 3.677333 10.082304 5.100765 9.967059 6.521296 9.280381 3.508306 9.341218 0.000000 5.495633 1.776606 6.050135 5.007259 4.796645 6.710714 2.606717 2.617571 5.399415 4.020980 4.714503 2.663652 6.861200 4.235996 4.311253 5.251157 5.103127 5.318815 5.649690 3.508296 6.272198 0.000000 4.535142 8.604329 5.055817 6.017710 5.866099 4.140585 9.594376 7.677663 2.817671 8.754040 3.682410 9.612915 1.455950 10.212395 4.260330 8.764407 4.967996 7.675377 2.354159 9.466740 4.977003 7.924424 0.000000 9.667845 4.208013 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AuxInfo=1/0/N:23,24,21,22,15,16,17,18,19,20,13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)/CRV:9.3,10.3,11.2,12.2,17.1,18.1,19.1,20.1/rA:48SSSSO1O1O1O1NNNNN2N2CCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s1;s2;s2;;;s1;s2;;;s9;s10;s3s15;s4s16;s9s11s13;s10s12s14;s1;s2;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.497691 0.000000 6.546883 7.264139 0.000000 5.914919 5.246450 2.274540 0.000000 1.631387 5.001744 7.343673 6.531809 0.000000 1.627816 4.850905 6.211934 5.213557 2.793546 0.000000 6.108231 1.622144 8.753581 6.818857 5.250982 5.693239 0.000000 6.497214 1.638765 7.295823 5.072377 6.313970 5.507726 2.835616 0.000000 3.949945 6.969620 3.210783 3.955940 4.926291 4.212185 8.161350 7.553391 0.000000 6.728440 3.164797 5.182666 3.133265 6.668122 6.036032 4.598146 2.866266 6.263163 0.000000 1.869531 6.251974 5.348931 5.304646 2.729653 2.917810 7.071883 7.216312 2.394777 6.671149 0.000000 5.894721 1.875039 6.515126 4.721676 5.289910 5.585693 2.771677 2.853087 6.525128 2.380788 6.116481 0.000000 3.123771 7.621459 5.220506 5.564899 4.609794 3.362597 8.650788 8.205901 2.427924 7.702179 2.337408 7.728495 0.000000 7.189056 4.175824 5.615908 4.281019 6.765651 7.020226 5.130781 4.624071 6.468217 2.362023 6.783044 2.404723 8.292077 0.000000 4.387861 6.342212 2.881632 3.442150 4.928598 4.702258 7.522400 7.006743 1.471193 5.356972 2.874642 5.553724 3.770816 5.182828 0.000000 7.661893 4.619197 4.626197 2.811204 7.780400 6.945864 6.058360 4.109783 6.450512 1.468404 7.341959 3.751209 8.115744 2.833429 5.530934 0.000000 5.879154 7.119749 1.907253 3.219947 6.419242 6.015097 8.412852 7.564064 2.476169 5.438271 4.381399 6.118420 4.890620 5.163840 1.532431 5.207274 0.000000 7.304869 5.450143 3.200188 1.907858 7.589269 6.744679 6.933306 5.209643 5.364885 2.517905 6.641256 4.437929 7.272592 3.166069 4.424088 1.540039 3.829963 0.000000 2.821960 6.873523 4.472431 4.795803 4.031426 3.275783 7.917794 7.571867 1.397742 6.792917 1.425481 6.732099 1.315263 7.135839 2.541810 7.219934 3.819020 6.337519 0.000000 6.528914 2.963214 5.637037 3.882636 6.168293 6.145654 4.107554 3.326818 6.293243 1.388940 6.417400 1.426887 7.829997 1.313394 5.199165 2.482376 5.413807 3.171600 6.783185 0.000000 1.893639 7.258628 7.805429 7.477996 2.943407 2.876450 7.735450 8.203209 4.886569 8.575045 2.876725 7.771829 3.179015 9.057861 5.688678 9.452586 7.156124 9.007554 3.511373 8.420088 0.000000 3.680063 1.901651 6.485576 4.719159 3.486447 2.953368 2.911194 2.867342 5.560327 3.882312 4.606347 2.940430 5.847404 4.925267 5.240353 5.173637 6.283896 5.544464 5.222344 3.818350 5.415867 0.000000 4.496905 8.483329 4.951255 5.613499 6.018945 4.385452 9.660884 8.834539 2.862663 8.165756 3.697517 8.579981 1.473759 8.933813 4.314915 8.352207 5.050194 7.398744 2.396422 8.490622 4.490097 6.780780 0.000000 7.344169 4.714931 6.494904 5.441582 6.647970 7.475501 5.290318 5.535144 6.875948 3.719016 6.890983 2.845543 8.694506 1.472650 5.510972 4.303451 5.634899 4.470742 7.462978 2.427916 9.163520 5.429181 9.497473 0.000000 4.029192 5.239981 3.090686 2.846609 4.432749 4.139489 6.458374 5.906946 2.143656 4.357513 2.920076 4.492835 4.074099 4.350208 1.111882 4.710250 2.154936 3.819665 2.866381 4.198604 5.597133 4.216449 4.732335 4.787048 0.000000 4.491422 6.694989 3.840550 4.429462 4.768574 5.149810 7.699021 7.562316 2.129881 5.946140 2.844136 5.774016 4.184922 5.371720 1.109957 6.219368 2.141607 5.165008 2.901387 5.539850 5.712042 5.636972 4.923772 5.398689 1.803226 0.000000 8.070590 4.953547 4.944872 3.036102 8.326206 7.156979 6.437578 4.094053 6.917853 2.084497 7.872033 4.459785 8.396268 3.892339 6.180748 1.104473 5.850953 2.184358 7.636784 3.358787 9.800193 5.484498 8.503849 5.364317 5.372809 6.979518 0.000000 8.560605 5.188850 5.338221 3.786323 8.545181 7.937894 6.471331 4.716726 7.289067 2.126803 8.183536 4.091676 9.084244 2.705533 6.240543 1.109423 5.789798 2.140098 8.122340 2.733619 10.383496 5.993449 9.341989 4.106819 5.469170 6.819170 1.795968 0.000000 6.470364 8.194777 2.417224 4.192855 7.077373 6.736543 9.456490 8.661070 2.755425 6.527595 4.803026 7.183108 5.077894 6.149244 2.197689 6.219897 1.105444 4.780244 4.113693 6.484616 7.536231 7.285455 5.092393 6.514730 3.094777 2.511692 6.836182 6.750399 0.000000 6.414685 6.942920 2.484927 3.387539 6.711910 6.578740 8.184867 7.417172 3.427572 5.055793 5.001442 5.698841 5.839435 4.400506 2.174035 4.772993 1.100908 3.426546 4.681541 4.875102 7.836317 6.378877 6.106421 4.796592 2.467559 2.473682 5.559331 5.179283 1.799433 0.000000 7.186467 5.535695 3.322119 2.487568 7.314530 6.866572 6.896940 5.593683 5.180466 2.810912 6.372587 4.223326 7.273456 2.562933 4.013208 2.175171 3.389191 1.099586 6.202972 2.953586 8.911869 5.636328 7.534423 3.666620 3.469101 4.563704 3.090978 2.453595 4.329774 2.726649 0.000000 8.208466 6.483481 3.214683 2.476349 8.592774 7.612449 7.978669 6.098440 5.900914 3.460528 7.443601 5.500757 7.852393 4.059525 5.047429 2.189532 4.171338 1.101499 6.982948 4.188887 9.840224 6.578478 7.794247 5.332310 4.621013 5.822072 2.491183 2.513264 4.960857 3.795063 1.813144 0.000000 4.703992 7.489394 2.708429 3.803355 5.817102 4.708621 8.789267 7.877539 1.025259 6.494725 3.306806 7.087750 2.654633 6.899760 2.119662 6.490556 2.537758 5.314690 2.067759 6.713876 5.522128 6.115750 2.520154 7.462154 2.762330 2.941707 6.838532 7.355689 2.674976 3.610009 5.277951 5.685876 0.000000 6.737930 2.667072 5.818795 3.613815 6.700735 5.863619 4.135788 1.945372 6.723653 1.031736 6.947254 2.537385 7.883173 3.245143 5.978722 2.166159 6.199611 3.340254 7.092698 2.074134 8.548132 3.546249 8.351882 4.494299 4.932654 6.610916 2.309061 2.841192 7.296844 5.931577 3.785715 4.203542 6.941410 0.000000 2.386779 5.838905 5.198354 5.082412 2.657038 3.416601 6.623394 6.911706 2.566305 6.158649 1.030087 5.451739 3.265503 5.984010 2.473180 6.856223 3.991105 6.172261 2.127132 5.736628 3.688292 4.397404 4.517955 5.969061 2.413040 2.208208 7.503404 7.608243 4.499073 4.416735 5.767701 7.024767 3.573068 6.532997 0.000000 6.371639 2.408218 7.336248 5.664658 5.524056 6.247486 2.679379 3.550005 7.205404 3.269650 6.614700 1.027733 8.412236 2.683725 6.166053 4.557761 6.756925 5.245058 7.374677 2.116349 8.211920 3.596614 9.354541 2.619942 5.160673 6.223659 5.320391 4.713459 7.780056 6.250282 4.892264 6.285558 7.844911 3.444779 5.871278 0.000000 2.388573 7.736014 7.331687 7.224252 3.759295 3.051385 8.396098 8.534747 4.410350 8.708022 2.850475 8.189978 2.338626 9.289166 5.447123 9.441430 6.819826 8.870353 3.017121 8.678055 1.103192 5.851115 3.518108 9.505589 5.495981 5.586978 9.733957 10.410791 7.107058 7.618302 8.832956 9.613476 4.895832 8.715554 3.825957 8.726166 0.000000 2.428396 7.766177 8.263603 8.078253 2.996431 3.760500 8.122193 8.856130 5.194549 9.102896 3.030861 8.118581 3.715496 9.321716 5.893079 9.995884 7.381781 9.499882 3.873829 8.798300 1.098071 6.005556 5.081599 9.260904 5.899988 5.708617 10.439550 10.867510 7.680795 8.009287 9.284768 10.349131 5.930134 9.154670 3.701977 8.451642 1.835980 0.000000 2.437220 7.291019 8.574374 8.032703 3.284207 3.013753 7.643892 8.186296 5.811084 8.916658 3.832545 8.048120 4.025366 9.561489 6.586495 9.877366 8.049624 9.574957 4.449600 8.808784 1.099018 5.473592 5.214694 9.701718 6.372824 6.669638 10.153626 10.827180 8.497995 8.706243 9.550923 10.432850 6.396124 8.766662 4.584052 8.475675 1.857617 1.837188 0.000000 3.655173 2.442958 5.423242 3.649463 3.816185 2.799392 3.781244 3.021555 4.744384 3.327123 4.221082 3.014520 5.257703 4.544882 4.428514 4.441867 5.365718 4.635744 4.586381 3.484215 5.438107 1.098163 6.047200 5.242699 3.392698 4.983277 4.736910 5.360126 6.381654 5.518099 4.799753 5.635517 5.203077 3.126165 4.033819 3.864682 5.678504 6.079198 5.647653 0.000000 3.147972 2.456355 6.778113 5.260282 2.561096 2.928994 3.011014 3.773601 5.434381 4.516512 4.106226 3.111059 5.694092 5.064217 5.073197 5.816457 6.267449 6.045865 4.987220 4.139790 4.902649 1.099048 6.807959 5.276944 4.124649 5.262266 6.276990 6.563516 7.209492 6.343138 5.949840 7.113000 6.140913 4.354436 3.803017 3.532665 5.480047 5.329550 5.020508 1.835741 0.000000 3.836539 2.442240 7.147362 5.353348 3.820078 2.819381 3.205192 3.046114 6.134886 4.644985 5.080767 3.884670 6.030667 5.938019 6.030069 5.894212 7.104740 6.331826 5.630594 4.764923 5.339856 1.098079 6.916219 6.492205 5.060176 6.483687 6.033964 6.760500 8.078026 7.299350 6.547501 7.312741 6.620203 4.120450 5.064426 4.506765 5.783947 6.048444 5.191291 1.819845 1.825058 0.000000 4.780924 8.038859 4.245514 4.790507 6.279830 4.338037 9.334263 8.211924 2.858017 7.470309 4.073254 8.147555 2.166706 8.431508 4.168798 7.554140 4.717264 6.623617 2.740401 7.944394 5.107086 6.443180 1.113778 9.146135 4.452686 4.983365 7.613711 8.565428 4.887495 5.755317 6.886318 6.957397 2.274544 7.632660 4.770572 8.995371 4.228478 5.807153 5.744974 5.603162 6.637062 6.578419 0.000000 5.254046 9.242614 4.882637 5.974249 6.675486 5.340354 10.437612 9.627426 2.908348 8.684149 4.127369 9.151099 2.156816 9.255435 4.339975 8.749050 4.868911 7.644114 2.782967 8.957724 5.214226 7.600806 1.112566 9.764476 4.987764 4.854736 8.958493 9.679149 4.671378 5.958122 7.698047 7.947348 2.440958 8.979291 4.845679 9.898545 4.244771 5.631737 6.041699 6.825090 7.571705 7.838694 1.796547 0.000000 4.928961 9.113373 5.944339 6.498162 6.522141 4.728330 10.242129 9.414967 3.942764 8.991633 4.440780 9.384346 2.105907 9.893225 5.391623 9.215623 6.146151 8.336121 3.295047 9.369709 4.562449 7.349189 1.101485 10.475811 5.749934 5.973782 9.287137 10.238405 6.174831 7.201802 8.537014 8.719933 3.612284 9.086330 5.354959 10.165910 3.499165 5.220410 5.135920 6.690960 7.400782 7.334615 1.783922 1.786792 0.000000 8.002048 4.790780 7.551234 6.348671 7.153115 8.113654 5.077990 5.621072 7.896477 4.191691 7.729667 3.018124 9.604428 2.160744 6.563646 4.884318 6.741647 5.315082 8.396365 2.878166 9.823390 5.808359 10.460193 1.112505 5.793451 6.427750 5.878410 4.561262 7.626183 5.908017 4.607763 6.159235 8.505484 4.817002 6.810024 2.468876 10.251861 9.906727 10.281946 5.795441 5.649927 6.816965 10.109605 10.777166 11.409124 0.000000 6.467151 4.492693 6.432362 5.464223 5.672366 6.769833 4.979387 5.576530 6.291845 4.067817 6.029742 2.745780 7.981572 2.169780 4.975065 4.840153 5.363604 4.860609 6.742663 2.747434 8.242594 4.916907 8.903128 1.112607 4.264934 4.731889 5.877740 4.863956 6.222798 4.644079 4.047152 5.806527 6.991061 4.764269 5.075958 2.479984 8.639179 8.272506 8.796344 4.807974 4.572817 5.999146 8.660160 9.184861 9.862736 1.792503 0.000000 8.000563 5.787636 6.514304 5.797037 7.357125 8.224744 6.390180 6.543469 7.082866 4.453051 7.319373 3.915598 9.084802 2.100103 5.643200 4.736505 5.543898 4.664091 7.811281 3.305092 9.767947 6.395057 9.823810 1.102917 5.099206 5.443177 5.831160 4.405425 6.301519 4.579558 3.714660 5.372151 7.631856 5.330542 6.365611 3.720117 10.049954 9.804282 10.391199 6.113818 6.213839 7.474216 9.490766 9.971660 10.848806 1.777713 1.792746 0.000000 0.1786956 0.1276390 0.0886105 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= 306 306 306 306 306 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 104768 LenC2= 17676 LenP2D= 50096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.92D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 306 306 306 306 306 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2613.85098964657 -2612.91732509737 0.933664549198 -2614.25016704257 -1.332841945195 -2614.35108328105 -0.100916238484 -2614.82120574257 -0.470122461516 -2614.95609417104 -0.134888428476 -2614.97808051731 -0.021986346262 -2614.98317989908 -0.005099381772 -2614.98395217832 -0.000772279238 -2614.98398219558 -0.000030017265 -2614.98399220727 -0.000010011688 -2614.98432465419 -0.000332446926 -2614.98432405849 0.000000595708 -2614.98432508680 -0.000001028317 -2614.98432532380 -0.000000236995 -2614.98432535835 -0.000000034553 -2614.98432536078 -0.000000002432 -2614.98432536102 -0.000000000233 -2614.98432536110 -0.000000000084 -2614.98432536110 -0.000000000004 -2614.98432536 20 2.609767654463e+03 -1.217136339790e+04 3.946842881127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818726. IVT= 330326 IEndB= 330326 NGot= 2818572288 MDV= 1499291483 LenX= 1499291483 LenY= 1499188642 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53848895e+00 -1.65507192e+00 3.74318172e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016701320 -0.077773278 0.087640812 -0.027419269 -0.030130719 0.110499366 0.030233926 -0.062032349 0.015060122 -0.006412386 0.047141826 -0.052664263 -0.114614421 0.139701584 -0.012557885 0.109188096 -0.031023445 -0.125668928 -0.025822876 0.170996506 -0.033912651 0.069422146 -0.111004959 -0.124855651 0.000492416 -0.010052594 0.001287008 -0.006339010 0.013155911 -0.003219218 -0.043510287 -0.044910087 0.015208331 -0.028843059 -0.015659273 -0.001402363 0.009701716 0.001129057 0.000772682 -0.010750250 -0.023657901 -0.000153883 0.003274020 0.008232865 0.008675238 -0.003118177 -0.000813796 0.005975232 0.001475633 0.017594561 0.015540804 -0.026761375 -0.017084278 0.015457053 0.000122054 0.023901622 -0.002824800 0.008879855 0.012742224 -0.006625889 0.023304727 0.005005906 0.038080762 0.028348116 -0.004529526 0.034903521 0.006376860 0.005338298 -0.003792139 -0.007360951 -0.015730388 0.008169455 -0.009620029 0.001619134 -0.007620585 -0.002076010 0.005471782 0.011346161 0.001364685 0.000674227 -0.006466849 -0.003772801 -0.002306725 0.005061390 0.003566639 -0.005998942 0.002131106 -0.004052705 0.002952391 0.002379146 -0.002435024 0.000815879 0.004938425 -0.000076959 -0.006428234 0.000232362 0.004212570 -0.002336401 -0.005309631 0.004682407 0.008646815 -0.001480471 0.002952020 0.001732693 -0.005370834 -0.002220344 -0.004033032 -0.005022543 0.001476203 -0.005162594 -0.000652282 -0.003106131 0.000575419 0.004086637 0.003697926 0.004616917 -0.000451573 -0.001078929 -0.005251882 0.001734149 -0.002227542 0.002387004 0.003240276 0.005920907 0.003346023 -0.000929607 -0.006288573 -0.008843490 -0.005202909 -0.000002087 -0.009930653 0.009066273 0.004527667 -0.000746421 -0.002215914 -0.005466717 0.010250974 -0.001623895 0.006956838 0.009097416 0.004955081 -0.003502837 -0.001686067 0.003583371 0.170996506 0.035211456 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2615.17133665626 -2615.17136574284 -0.000029086578 -2615.17135742837 0.000008314469 -2615.17136658841 -0.000009160046 -2615.17136689626 -0.000000307846 -2615.17136694929 -0.000000053034 -2615.17136696475 -0.000000015456 -2615.17136696558 -0.000000000829 -2615.17136696566 -0.000000000083 -2615.17136696571 -0.000000000048 -2615.17136696565 0.000000000064 -2615.17136697 11 2.606158944810e+03 -1.215162515037e+04 3.940493210366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818726. IVT= 330326 IEndB= 330326 NGot= 2818572288 MDV= 1499291483 LenX= 1499291483 LenY= 1499188642 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-13.985795 -13.980197 -10.017705 -10.011718 -9.968345 -9.958765 -9.956130 -9.949234 -9.947000 -9.933871 -9.923468 -9.922937 -7.910880 -7.902208 -7.719446 -7.712577 -5.930544 -5.929617 -5.927786 -5.921935 -5.921047 -5.918957 -5.743692 -5.738544 -5.737568 -5.731340 -5.727812 -5.720648 -0.994693 -0.985473 -0.919929 -0.906830 -0.895171 -0.890037 -0.838873 -0.827251 -0.815583 -0.798531 -0.754519 -0.730591 -0.723093 -0.715310 -0.676437 -0.649060 -0.641529 -0.625086 -0.610946 -0.602318 -0.579833 -0.553147 -0.548783 -0.518980 -0.517688 -0.504661 -0.481198 -0.478055 -0.465164 -0.446694 -0.443753 -0.439821 -0.439172 -0.434098 -0.425296 -0.424497 -0.415918 -0.409424 -0.406426 -0.398246 -0.395357 -0.394427 -0.391801 -0.390208 -0.385149 -0.381166 -0.375551 -0.366325 -0.364102 -0.354222 -0.341294 -0.337128 -0.326832 -0.313984 -0.295398 -0.284037 -0.277534 -0.268400 -0.259726 -0.254655 -0.254119 -0.248951 -0.247639 -0.243255 -0.235276 -0.228553 -0.219469 -0.216809 -0.206395 -0.200513 -0.190922 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74107 1.22733 0.97800 1.00538 1.15921 0.54370 1.79846 1.79570 1.79580 0.20905 0.21006 0.20858 0.71711 0.67453 0.69138 0.46372 0.45528 0.30246 0.74107 1.22732 0.97819 1.00530 1.15185 0.56849 1.79839 1.79599 1.79549 0.20941 0.20879 0.20940 0.71284 0.69070 0.67846 0.49608 0.33303 0.37913 0.74115 1.22719 0.97968 1.00733 1.08741 0.90782 1.80721 1.79435 1.79017 0.21015 0.21259 0.21262 0.80146 0.62612 0.58562 0.89598 0.66793 0.41661 0.74116 1.22718 0.97981 1.00728 1.08958 0.92800 1.79054 1.79618 1.80459 0.21252 0.21221 0.21080 0.59064 0.65117 0.76421 0.42012 0.69389 0.86198 1.13287 0.85892 0.97751 1.02255 1.10885 1.05049 1.10114 0.44733 0.42181 0.44249 1.13286 0.85892 0.97879 1.02253 1.23384 1.19105 0.83577 0.49080 0.48633 0.28470 1.13289 0.85888 0.98192 1.01896 1.23452 0.84897 1.17214 0.50760 0.30015 0.48031 1.13284 0.85895 0.97484 1.01977 1.22560 1.15505 0.88828 0.50440 0.46752 0.32633 1.15912 0.83123 0.81866 0.71808 0.97897 1.00457 1.13386 0.14168 0.19778 0.38410 1.15910 0.83123 0.81721 0.72436 1.19004 0.96119 0.97221 0.48058 0.14083 0.12667 1.15953 0.83071 0.83977 0.86365 1.09378 0.89179 1.01030 0.38371 0.18859 0.36230 1.15946 0.83083 0.82753 0.85012 1.12099 0.92400 0.96870 0.46323 0.19871 0.35798 1.15967 0.83048 0.86859 0.74648 0.96348 1.03787 0.93647 0.17896 0.23522 0.19286 1.15965 0.83053 0.86887 0.72874 0.98696 1.06299 0.89461 0.32106 0.32952 -0.04836 1.17431 0.81432 0.73076 0.62051 0.79615 0.91151 0.92989 0.02943 0.12085 0.19306 1.17431 0.81429 0.73328 0.62047 0.92156 0.76909 0.94184 0.16999 0.03910 0.17716 1.17435 0.81417 0.71280 0.80867 0.94637 0.88119 0.80579 0.29159 0.16377 0.14077 1.17438 0.81417 0.72222 0.76877 0.75007 0.92374 0.95208 0.06821 0.20444 0.24187 1.17442 0.81453 0.78244 0.17053 0.87644 0.80829 0.84724 0.05632 0.03220 0.11347 1.17448 0.81453 0.78769 0.16827 0.81854 0.81492 0.88953 0.14967 0.06242 -0.02406 1.17434 0.81416 0.74293 0.80533 0.70449 0.99778 0.97947 0.08838 0.20920 0.19108 1.17436 0.81414 0.74448 0.79680 0.70656 0.97471 0.99157 0.07598 0.20467 0.21986 1.17426 0.81441 0.73189 0.72075 0.94148 0.84300 0.90500 0.24246 0.15239 0.18659 1.17426 0.81444 0.73139 0.71668 0.93803 0.92381 0.82461 0.21293 0.24421 0.12331 0.50573 0.23459 0.51268 0.25709 0.51298 0.25399 0.50746 0.23737 0.50566 0.21021 0.50838 0.20919 0.50663 0.18982 0.50914 0.21520 0.48770 0.17522 0.47270 0.16970 0.48745 0.16521 0.48336 0.15513 0.48531 0.17414 0.50026 0.22410 0.50144 0.22471 0.49876 0.21626 0.49552 0.20104 0.49914 0.20072 0.50810 0.27299 0.50839 0.27428 0.51353 0.23936 0.50997 0.27241 0.50883 0.27880 0.51385 0.24481 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 S S S S O O O O N N N N N N 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 1.023176 1.020051 0.028611 0.018145 -0.563977 -0.515607 -0.536329 -0.553572 -0.368056 -0.403429 -0.624131 -0.701548 -0.150068 -0.134563 -0.320790 -0.361099 -0.739452 -0.619946 0.324098 0.343994 -0.707165 -0.703128 -0.712236 -0.703661 0.259682 0.230230 0.233025 0.255166 0.284134 0.282435 0.303554 0.275657 0.337078 0.357605 0.347338 0.361514 0.340549 0.275638 0.273851 0.284978 0.303442 0.300136 0.218904 0.217329 0.247103 0.217622 0.212367 0.241343 0.00000 1.12657863e+00 -1.97819715e+00 1.71708882e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8635 -5.0281 4.3644 7.2477 -167.4736 -190.8698 -177.3970 14.6445 -6.1104 2.0155 11.1065 -12.2897 1.1831 14.6445 -6.1104 2.0155 164.7159 -86.0648 -23.7679 113.7099 8.1403 0.7132 17.3801 -27.7486 8.7994 -37.7439 -8353.7949 -6508.8152 -1857.0329 460.1264 -651.7102 478.3963 114.5212 -674.9525 189.0389 -2316.6081 -1753.7422 -1317.4383 308.6195 -269.1372 121.0864 0 -2615.171367 4.889E-9 3.096E-5 8.2574451,-9.137073,0.8796279,10.8878583,-4.5429095,1.4984538 C01 [X(C10H24N6O4S4)] 1.1265786 -1.9781972 1.7170888 @ -0.000026003 -0.000023305 -0.000002711 0.000087198 0.000139688 -0.000062157 0.000031252 -0.000002601 0.000037928 0.000007437 0.000008596 0.000013732 0.000018431 0.000003163 -0.000012369 -0.000013091 0.000013546 -0.000040372 0.000021282 -0.000043952 -0.000033946 -0.000036347 -0.000010759 -0.000046276 -0.000043944 -0.000019586 -0.000020127 0.000044397 -0.000037981 -0.000057339 0.000022539 -0.000016436 0.000000108 -0.000007208 -0.000087371 0.000077126 -0.000039086 0.000003869 0.000036079 0.000035965 0.000092640 -0.000061116 0.000005589 -0.000008196 0.000004974 0.000000040 0.000016002 0.000005340 -0.000019265 0.000021843 -0.000019719 -0.000051316 0.000027653 -0.000029565 0.000056065 -0.000031752 -0.000065386 -0.000063556 -0.000073895 0.000131271 -0.000019701 0.000008779 0.000015844 -0.000013867 -0.000002891 -0.000012941 -0.000012069 0.000037654 0.000006744 -0.000025207 -0.000026251 -0.000016455 0.000012623 -0.000001372 -0.000006809 -0.000013053 0.000000065 0.000018847 -0.000003092 -0.000002630 -0.000001442 0.000005321 -0.000012566 0.000004601 0.000004122 -0.000003127 0.000002175 0.000003238 0.000006153 0.000010341 0.000004092 0.000001892 0.000008256 -0.000006068 -0.000009531 0.000017259 0.000009896 0.000015959 0.000027842 -0.000010622 -0.000003201 0.000004447 -0.000010438 0.000035835 0.000025305 -0.000009622 0.000017198 0.000011100 0.000004546 0.000006396 -0.000012961 0.000010623 -0.000007509 -0.000000942 0.000004527 -0.000022892 -0.000000909 0.000004709 0.000001952 0.000002947 0.000001474 -0.000007559 0.000011747 -0.000000938 0.000000772 0.000000993 -0.000000349 -0.000006864 0.000008540 0.000009642 -0.000013766 0.000002511 0.000003841 -0.000013004 0.000003944 0.000010650 0.000003719 0.000001856 0.000000816 0.000009818 0.000003334 0.000004526 0.000015809 0.000008350 396.4047999999999 AuxInfo=1/0/N:23,24,21,22,15,16,17,18,19,20,13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)/CRV:9.3,10.3,11.2,12.2,17.1,18.1,19.1,20.1/rA:48SSSSO1O1O1O1NNNNN2N2CCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s1;s2;s2;;;s1;s2;;;s9;s10;s3s15;s4s16;s9s11s13;s10s12s14;s1;s2;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000146127 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C10H24N6O4S4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 396.4047999999999 0 1 AuxInfo=1/0/N:23,24,21,22,15,16,17,18,19,20,13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)/CRV:9.3,10.3,11.2,12.2,17.1,18.1,19.1,20.1/rA:48SSSSO1O1O1O1NNNNN2N2CCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s1;s2;s2;;;s1;s2;;;s9;s10;s3s15;s4s16;s9s11s13;s10s12s14;s1;s2;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6994.inp" -scrdir="/scratch/" chk=000146127-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 000146127 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 32 32 32 32 16 16 16 16 14 14 14 14 14 14 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 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000299 0.000065 0.093160 0.024894 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.958387e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2989.8016992237 320 720 320 111 111 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.4047999999999 AuxInfo=1/0/N:23,24,21,22,15,16,17,18,19,20,13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)/CRV:9.3,10.3,11.2,12.2,17.1,18.1,19.1,20.1/rA:48SSSSO1O1O1O1NNNNN2N2CCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s1;s2;s2;;;s1;s2;;;s9;s10;s3s15;s4s16;s9s11s13;s10s12s14;s1;s2;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.497692 0.000000 6.546883 7.264139 0.000000 5.914918 5.246450 2.274540 0.000000 1.631387 5.001744 7.343673 6.531808 0.000000 1.627816 4.850905 6.211934 5.213557 2.793545 0.000000 6.108230 1.622144 8.753580 6.818857 5.250981 5.693239 0.000000 6.497213 1.638764 7.295823 5.072377 6.313969 5.507726 2.835615 0.000000 3.949945 6.969620 3.210783 3.955940 4.926291 4.212186 8.161350 7.553391 0.000000 6.728440 3.164797 5.182666 3.133265 6.668122 6.036032 4.598146 2.866266 6.263163 0.000000 1.869530 6.251974 5.348931 5.304645 2.729653 2.917809 7.071882 7.216311 2.394777 6.671149 0.000000 5.894720 1.875039 6.515126 4.721676 5.289910 5.585693 2.771677 2.853087 6.525128 2.380788 6.116480 0.000000 3.123771 7.621459 5.220506 5.564899 4.609794 3.362597 8.650787 8.205901 2.427925 7.702179 2.337408 7.728495 0.000000 7.189056 4.175824 5.615908 4.281019 6.765652 7.020226 5.130780 4.624071 6.468217 2.362022 6.783044 2.404723 8.292077 0.000000 4.387861 6.342212 2.881632 3.442150 4.928598 4.702258 7.522400 7.006742 1.471193 5.356971 2.874642 5.553723 3.770817 5.182828 0.000000 7.661893 4.619197 4.626196 2.811204 7.780400 6.945864 6.058361 4.109784 6.450512 1.468405 7.341958 3.751210 8.115744 2.833429 5.530934 0.000000 5.879154 7.119750 1.907253 3.219946 6.419242 6.015097 8.412851 7.564064 2.476169 5.438271 4.381399 6.118420 4.890620 5.163840 1.532430 5.207274 0.000000 7.304869 5.450143 3.200188 1.907858 7.589269 6.744679 6.933305 5.209643 5.364885 2.517904 6.641256 4.437928 7.272592 3.166069 4.424088 1.540039 3.829964 0.000000 2.821960 6.873524 4.472430 4.795802 4.031425 3.275783 7.917793 7.571867 1.397742 6.792916 1.425481 6.732098 1.315263 7.135839 2.541809 7.219933 3.819019 6.337519 0.000000 6.528914 2.963214 5.637037 3.882636 6.168293 6.145654 4.107553 3.326818 6.293244 1.388940 6.417400 1.426887 7.829998 1.313394 5.199166 2.482376 5.413808 3.171600 6.783185 0.000000 1.893640 7.258629 7.805429 7.477996 2.943407 2.876450 7.735450 8.203209 4.886570 8.575046 2.876725 7.771829 3.179015 9.057861 5.688679 9.452586 7.156124 9.007554 3.511374 8.420089 0.000000 3.680063 1.901652 6.485576 4.719159 3.486447 2.953368 2.911194 2.867342 5.560327 3.882312 4.606347 2.940430 5.847404 4.925268 5.240353 5.173637 6.283896 5.544463 5.222344 3.818350 5.415867 0.000000 4.496905 8.483330 4.951255 5.613499 6.018945 4.385452 9.660884 8.834538 2.862663 8.165756 3.697517 8.579981 1.473760 8.933813 4.314916 8.352206 5.050194 7.398744 2.396422 8.490623 4.490098 6.780780 0.000000 7.344168 4.714931 6.494904 5.441581 6.647970 7.475500 5.290317 5.535143 6.875948 3.719015 6.890983 2.845543 8.694506 1.472649 5.510971 4.303451 5.634898 4.470742 7.462977 2.427916 9.163520 5.429181 9.497473 0.000000 4.029191 5.239981 3.090686 2.846609 4.432749 4.139489 6.458374 5.906947 2.143656 4.357513 2.920075 4.492835 4.074099 4.350208 1.111882 4.710250 2.154936 3.819665 2.866381 4.198604 5.597133 4.216449 4.732335 4.787048 0.000000 4.491421 6.694989 3.840549 4.429461 4.768573 5.149810 7.699020 7.562315 2.129880 5.946140 2.844136 5.774016 4.184922 5.371720 1.109957 6.219368 2.141607 5.165008 2.901387 5.539850 5.712043 5.636971 4.923772 5.398689 1.803225 0.000000 8.070590 4.953548 4.944872 3.036102 8.326206 7.156979 6.437579 4.094053 6.917853 2.084497 7.872034 4.459786 8.396269 3.892339 6.180748 1.104474 5.850954 2.184358 7.636784 3.358788 9.800194 5.484499 8.503849 5.364318 5.372810 6.979518 0.000000 8.560605 5.188850 5.338221 3.786323 8.545181 7.937894 6.471331 4.716726 7.289068 2.126802 8.183536 4.091676 9.084244 2.705533 6.240543 1.109423 5.789798 2.140098 8.122340 2.733619 10.383497 5.993449 9.341989 4.106819 5.469171 6.819171 1.795968 0.000000 6.470365 8.194777 2.417224 4.192855 7.077373 6.736544 9.456489 8.661070 2.755425 6.527595 4.803027 7.183108 5.077894 6.149244 2.197689 6.219897 1.105445 4.780244 4.113693 6.484617 7.536232 7.285456 5.092394 6.514730 3.094777 2.511692 6.836183 6.750400 0.000000 6.414685 6.942921 2.484927 3.387539 6.711910 6.578740 8.184867 7.417172 3.427572 5.055793 5.001442 5.698841 5.839436 4.400506 2.174035 4.772993 1.100908 3.426546 4.681540 4.875103 7.836318 6.378877 6.106420 4.796592 2.467559 2.473683 5.559332 5.179283 1.799432 0.000000 7.186466 5.535695 3.322118 2.487568 7.314530 6.866572 6.896940 5.593683 5.180466 2.810912 6.372587 4.223327 7.273457 2.562933 4.013208 2.175171 3.389191 1.099586 6.202972 2.953587 8.911869 5.636328 7.534423 3.666620 3.469102 4.563704 3.090978 2.453596 4.329774 2.726649 0.000000 8.208466 6.483481 3.214683 2.476350 8.592774 7.612450 7.978670 6.098441 5.900915 3.460528 7.443601 5.500758 7.852394 4.059525 5.047429 2.189532 4.171339 1.101499 6.982948 4.188887 9.840225 6.578479 7.794247 5.332310 4.621014 5.822072 2.491184 2.513264 4.960857 3.795063 1.813144 0.000000 4.703992 7.489394 2.708429 3.803355 5.817101 4.708621 8.789266 7.877539 1.025259 6.494725 3.306805 7.087750 2.654632 6.899761 2.119662 6.490556 2.537758 5.314691 2.067758 6.713876 5.522128 6.115750 2.520154 7.462153 2.762330 2.941706 6.838532 7.355690 2.674977 3.610009 5.277951 5.685877 0.000000 6.737930 2.667072 5.818795 3.613815 6.700735 5.863619 4.135788 1.945372 6.723653 1.031736 6.947254 2.537385 7.883173 3.245142 5.978722 2.166159 6.199611 3.340254 7.092698 2.074134 8.548133 3.546249 8.351882 4.494299 4.932654 6.610916 2.309061 2.841191 7.296844 5.931577 3.785715 4.203542 6.941410 0.000000 2.386778 5.838906 5.198354 5.082412 2.657037 3.416601 6.623394 6.911706 2.566305 6.158650 1.030086 5.451739 3.265504 5.984010 2.473181 6.856223 3.991105 6.172261 2.127132 5.736629 3.688293 4.397404 4.517955 5.969060 2.413041 2.208207 7.503405 7.608243 4.499074 4.416736 5.767701 7.024768 3.573068 6.532998 0.000000 6.371639 2.408218 7.336248 5.664658 5.524056 6.247487 2.679380 3.550005 7.205404 3.269650 6.614700 1.027734 8.412237 2.683725 6.166053 4.557761 6.756925 5.245058 7.374677 2.116349 8.211921 3.596614 9.354542 2.619941 5.160673 6.223659 5.320392 4.713459 7.780056 6.250282 4.892264 6.285558 7.844911 3.444779 5.871278 0.000000 2.388573 7.736014 7.331687 7.224252 3.759294 3.051385 8.396097 8.534746 4.410350 8.708022 2.850475 8.189977 2.338626 9.289166 5.447122 9.441429 6.819826 8.870353 3.017121 8.678055 1.103191 5.851114 3.518108 9.505588 5.495980 5.586977 9.733957 10.410791 7.107059 7.618302 8.832956 9.613477 4.895831 8.715554 3.825956 8.726166 0.000000 2.428396 7.766177 8.263603 8.078252 2.996431 3.760500 8.122193 8.856130 5.194549 9.102896 3.030861 8.118580 3.715496 9.321716 5.893079 9.995884 7.381780 9.499882 3.873830 8.798301 1.098071 6.005556 5.081600 9.260904 5.899987 5.708617 10.439551 10.867510 7.680796 8.009287 9.284768 10.349131 5.930134 9.154670 3.701977 8.451642 1.835980 0.000000 2.437220 7.291019 8.574373 8.032703 3.284206 3.013753 7.643891 8.186295 5.811084 8.916658 3.832545 8.048120 4.025366 9.561489 6.586495 9.877366 8.049624 9.574956 4.449600 8.808783 1.099017 5.473592 5.214694 9.701717 6.372823 6.669637 10.153626 10.827179 8.497995 8.706243 9.550922 10.432851 6.396123 8.766662 4.584052 8.475675 1.857617 1.837188 0.000000 3.655173 2.442959 5.423242 3.649463 3.816185 2.799391 3.781243 3.021555 4.744384 3.327124 4.221082 3.014520 5.257704 4.544883 4.428515 4.441868 5.365718 4.635744 4.586381 3.484216 5.438107 1.098163 6.047200 5.242699 3.392699 4.983277 4.736911 5.360127 6.381655 5.518100 4.799753 5.635518 5.203077 3.126166 4.033819 3.864683 5.678503 6.079198 5.647653 0.000000 3.147971 2.456356 6.778113 5.260281 2.561095 2.928994 3.011013 3.773601 5.434381 4.516513 4.106225 3.111059 5.694092 5.064218 5.073197 5.816458 6.267449 6.045865 4.987219 4.139790 4.902649 1.099049 6.807959 5.276943 4.124648 5.262266 6.276991 6.563516 7.209492 6.343139 5.949840 7.113001 6.140912 4.354436 3.803017 3.532665 5.480047 5.329550 5.020507 1.835741 0.000000 3.836539 2.442240 7.147362 5.353348 3.820078 2.819382 3.205192 3.046113 6.134886 4.644986 5.080767 3.884669 6.030667 5.938019 6.030069 5.894213 7.104740 6.331826 5.630595 4.764923 5.339857 1.098079 6.916219 6.492205 5.060176 6.483687 6.033964 6.760500 8.078026 7.299350 6.547501 7.312742 6.620203 4.120450 5.064426 4.506765 5.783947 6.048444 5.191291 1.819844 1.825058 0.000000 4.780925 8.038859 4.245514 4.790507 6.279830 4.338037 9.334263 8.211924 2.858017 7.470309 4.073254 8.147555 2.166706 8.431508 4.168798 7.554139 4.717264 6.623617 2.740401 7.944394 5.107086 6.443180 1.113778 9.146135 4.452686 4.983364 7.613711 8.565428 4.887496 5.755317 6.886318 6.957398 2.274545 7.632660 4.770573 8.995372 4.228478 5.807153 5.744974 5.603162 6.637062 6.578419 0.000000 5.254045 9.242614 4.882637 5.974248 6.675485 5.340353 10.437611 9.627425 2.908347 8.684148 4.127368 9.151098 2.156816 9.255435 4.339975 8.749049 4.868910 7.644113 2.782966 8.957724 5.214226 7.600805 1.112565 9.764475 4.987763 4.854736 8.958493 9.679149 4.671378 5.958121 7.698047 7.947348 2.440958 8.979291 4.845678 9.898544 4.244770 5.631736 6.041698 6.825089 7.571704 7.838694 1.796547 0.000000 4.928962 9.113373 5.944339 6.498162 6.522141 4.728330 10.242129 9.414968 3.942764 8.991633 4.440781 9.384346 2.105907 9.893226 5.391623 9.215623 6.146152 8.336122 3.295047 9.369710 4.562449 7.349189 1.101485 10.475811 5.749934 5.973782 9.287138 10.238405 6.174832 7.201802 8.537014 8.719934 3.612285 9.086331 5.354959 10.165911 3.499165 5.220411 5.135920 6.690960 7.400783 7.334615 1.783922 1.786793 0.000000 8.002048 4.790779 7.551234 6.348671 7.153114 8.113653 5.077990 5.621072 7.896478 4.191691 7.729667 3.018124 9.604429 2.160744 6.563646 4.884318 6.741647 5.315082 8.396365 2.878166 9.823390 5.808359 10.460194 1.112506 5.793451 6.427751 5.878411 4.561263 7.626183 5.908017 4.607764 6.159235 8.505484 4.817001 6.810024 2.468876 10.251860 9.906727 10.281945 5.795442 5.649927 6.816964 10.109605 10.777165 11.409124 0.000000 6.467150 4.492693 6.432362 5.464223 5.672365 6.769832 4.979386 5.576530 6.291845 4.067817 6.029742 2.745780 7.981573 2.169781 4.975064 4.840154 5.363604 4.860609 6.742662 2.747434 8.242594 4.916908 8.903128 1.112608 4.264934 4.731889 5.877741 4.863957 6.222798 4.644079 4.047153 5.806527 6.991060 4.764269 5.075958 2.479984 8.639178 8.272506 8.796343 4.807975 4.572817 5.999145 8.660160 9.184860 9.862736 1.792503 0.000000 8.000563 5.787636 6.514304 5.797037 7.357125 8.224744 6.390179 6.543468 7.082866 4.453050 7.319372 3.915597 9.084802 2.100103 5.643199 4.736506 5.543898 4.664091 7.811280 3.305092 9.767947 6.395057 9.823810 1.102917 5.099207 5.443177 5.831161 4.405425 6.301519 4.579558 3.714661 5.372152 7.631856 5.330542 6.365611 3.720116 10.049953 9.804282 10.391198 6.113818 6.213839 7.474216 9.490766 9.971660 10.848807 1.777713 1.792746 0.000000 C10H24N6O4S4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.4047999999999 AuxInfo=1/0/N:23,24,21,22,15,16,17,18,19,20,13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)/CRV:9.3,10.3,11.2,12.2,17.1,18.1,19.1,20.1/rA:48SSSSO1O1O1O1NNNNN2N2CCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s1;s2;s2;;;s1;s2;;;s9;s10;s3s15;s4s16;s9s11s13;s10s12s14;s1;s2;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1786956 0.1276390 0.0886105 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= 21736 NPrTT= 104768 LenC2= 17676 LenP2D= 50096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.92D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 306 306 306 306 306 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2613.97438146368 -2614.19159833734 -0.217216873662 -2613.95475951063 0.236838826719 -2612.48089897928 1.473860531347 -2612.48099182486 -0.000092845581 -2610.30035860360 2.180633221264 -2611.08065941486 -0.780300811264 -2605.58563014459 5.495029270274 -2614.52694707822 -8.941316933632 -2611.79248446543 2.734462612788 -2614.87714902158 -3.084664556150 -2614.92626805477 -0.049119033193 -2615.14360842275 -0.217340367979 -2615.16279238068 -0.019183957924 -2615.16921895810 -0.006426577429 -2615.17071398719 -0.001495029081 -2615.17095418883 -0.000240201642 -2615.17101108622 -0.000056897396 -2615.17106705272 -0.000055966493 -2615.17110954545 -0.000042492731 -2615.17112986784 -0.000020322392 -2615.17113517198 -0.000005304138 -2615.17113594704 -0.000000775061 -2615.17113608380 -0.000000136759 -2615.17113609148 -0.000000007682 -2615.17113609335 -0.000000001875 -2615.17113609347 -0.000000000112 -2615.17113609344 0.000000000028 -2615.17113609 28 2.606160062679e+03 -1.215162698281e+04 3.940494084809e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330214 IEndB= 330214 NGot= 402653184 MDV= 402442331 LenX= 402442331 LenY= 402339490 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652380 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= 690000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.32D-14 1.00D-09 XBig12= 6.32D+02 1.18D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.32D-14 1.00D-09 XBig12= 4.55D+02 4.40D+00. 144 vectors produced by pass 2 Test12= 2.32D-14 1.00D-09 XBig12= 1.54D+00 1.67D-01. 144 vectors produced by pass 3 Test12= 2.32D-14 1.00D-09 XBig12= 7.65D-04 2.08D-03. 97 vectors produced by pass 4 Test12= 2.32D-14 1.00D-09 XBig12= 1.62D-07 3.60D-05. 10 vectors produced by pass 5 Test12= 2.32D-14 1.00D-09 XBig12= 9.56D-12 2.10D-07. 3 vectors produced by pass 6 Test12= 2.32D-14 1.00D-09 XBig12= 1.41D-15 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 686 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.953 -2.005 291.236 12.471 6.695 229.957 479.559 -34.597 580.539 22.985 25.792 564.659 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9185.900S 2017-07-21T07:21:19.000+02:00 -88.32005 -88.31147 -88.12054 -88.11389 -18.78303 -18.78213 -18.77586 -18.77398 -14.05348 -14.04522 -14.03919 -14.01843 -13.98578 -13.98019 -10.01769 -10.01172 -9.96835 -9.95876 -9.95612 -9.94924 -9.94702 -9.93388 -9.92346 -9.92294 -7.91086 -7.90222 -7.71942 -7.71253 -5.93053 -5.92960 -5.92777 -5.92195 -5.92106 -5.91897 -5.74366 -5.73851 -5.73753 -5.73130 -5.72778 -5.72060 -0.99469 -0.98549 -0.91992 -0.90684 -0.89517 -0.89005 -0.83887 -0.82726 -0.81557 -0.79854 -0.75451 -0.73058 -0.72309 -0.71532 -0.67643 -0.64906 -0.64153 -0.62508 -0.61094 -0.60233 -0.57983 -0.55314 -0.54878 -0.51899 -0.51768 -0.50467 -0.48121 -0.47805 -0.46516 -0.44668 -0.44375 -0.43982 -0.43918 -0.43410 -0.42530 -0.42451 -0.41591 -0.40942 -0.40642 -0.39824 -0.39535 -0.39444 -0.39180 -0.39021 -0.38516 -0.38117 -0.37555 -0.36633 -0.36409 -0.35422 -0.34130 -0.33713 -0.32683 -0.31398 -0.29537 -0.28403 -0.27754 -0.26838 -0.25972 -0.25466 -0.25412 -0.24896 -0.24765 -0.24324 -0.23528 -0.22854 -0.21944 -0.21680 -0.20639 -0.20051 -0.19092 -0.11180 -0.11120 -0.09829 -0.06244 -0.05460 -0.02073 -0.01892 -0.01566 -0.00520 -0.00130 0.00131 0.00248 0.01419 0.03834 0.05329 0.05563 0.06338 0.08096 0.08813 0.09556 0.10270 0.10396 0.11116 0.11366 0.12096 0.12114 0.12393 0.13230 0.13633 0.14137 0.14661 0.14844 0.15050 0.15614 0.16040 0.16200 0.17387 0.17541 0.17629 0.18130 0.18542 0.19201 0.19744 0.20880 0.21722 0.22055 0.22790 0.23276 0.23637 0.23746 0.24031 0.24779 0.25254 0.25727 0.26297 0.26585 0.27343 0.28220 0.28906 0.29620 0.29855 0.30913 0.31061 0.31775 0.32134 0.32933 0.34945 0.36250 0.37254 0.37479 0.38117 0.39057 0.39327 0.40693 0.41448 0.42203 0.44321 0.45033 0.45452 0.46310 0.46813 0.47884 0.47991 0.49031 0.49847 0.50385 0.52293 0.52820 0.54359 0.54688 0.55758 0.56866 0.57798 0.58279 0.58392 0.59588 0.60797 0.61896 0.62130 0.63445 0.63839 0.64316 0.64614 0.66422 0.67481 0.68479 0.68823 0.70338 0.71305 0.72417 0.73079 0.74450 0.75254 0.76242 0.77517 0.78556 0.79052 0.79631 0.81078 0.81978 0.82649 0.83239 0.85148 0.85611 0.86433 0.87638 0.88944 0.90084 0.91085 0.91727 0.92703 0.93160 0.95484 0.95526 0.97330 0.99647 1.01413 1.02164 1.03350 1.04721 1.05149 1.06186 1.06668 1.06983 1.07307 1.07808 1.09371 1.10033 1.11210 1.12582 1.12773 1.14540 1.15700 1.16988 1.17882 1.20283 1.23284 1.27835 1.31129 1.32980 1.33279 1.34972 1.39449 1.43353 1.44547 1.48233 1.51420 1.54455 1.56450 5.02965 5.03561 5.05713 5.06385 5.08260 5.08907 5.10521 5.11902 5.12923 5.14690 5.18735 5.23013 7.24484 7.31199 7.33138 7.34767 22.37186 22.37724 22.48709 22.49957 22.50789 22.52380 22.54828 22.55279 22.58566 22.61400 31.42713 31.44159 31.49977 31.51639 31.55826 31.56026 41.38922 41.40877 41.42498 41.43501 191.46455 191.54161 191.55800 191.56603 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 S S S S O O O O N N N N N N 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 1.023527 1.020236 0.028431 0.018547 -0.564095 -0.515785 -0.536330 -0.553619 -0.368051 -0.403349 -0.624236 -0.701558 -0.149978 -0.134627 -0.320882 -0.361421 -0.739425 -0.620091 0.324135 0.344061 -0.707178 -0.703158 -0.712232 -0.703686 0.259664 0.230256 0.233104 0.255229 0.284143 0.282435 0.303562 0.275692 0.337078 0.357580 0.347285 0.361534 0.340560 0.275639 0.273835 0.284925 0.303421 0.300139 0.218904 0.217320 0.247109 0.217634 0.212367 0.241350 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S S S S O O O O N N N N N N C C C C C C C C C C 1.023527 1.020236 0.028431 0.018547 -0.564095 -0.515785 -0.536330 -0.553619 -0.030974 -0.045769 -0.276952 -0.340023 -0.149978 -0.134627 0.169039 0.126911 -0.172847 -0.040837 0.324135 0.344061 0.182856 0.185327 -0.028899 -0.032336 0.00000 -1.67908651e+00 1.84658559e+00 1.37675488e+00 2.81953439e+02 -2.00503305e+00 2.91235708e+02 1.24707437e+01 6.69467384e+00 2.29957106e+02 -9.0165 -6.0608 -4.2000 0.0011 0.0014 0.0017 11.9236 15.4172 23.5738 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4286 14.6097 23.4923 28.8449 37.5705 45.6718 50.1045 63.9681 67.6521 78.1945 80.7902 97.9844 109.6079 123.5616 138.1610 141.5814 146.4599 155.4612 159.0147 179.2755 185.8128 192.7871 195.5137 197.3077 205.9079 219.5776 221.3979 228.3967 229.6810 245.3193 254.1011 268.7076 276.0870 285.8327 290.6339 312.7697 328.1818 339.0131 346.1183 386.6173 391.1744 409.1678 442.7889 450.2321 469.4943 471.8949 532.3659 565.0424 572.7397 585.4834 592.0881 608.8625 638.0412 647.9595 661.2845 671.1347 709.6434 751.0159 791.3799 797.0216 812.0417 815.4166 875.7260 887.9435 897.2278 903.9085 953.3208 973.3893 984.8209 994.5077 1012.0070 1021.7840 1024.2005 1043.1291 1060.2781 1061.3618 1072.2756 1075.8686 1105.0270 1127.5084 1136.8265 1157.7283 1186.3122 1196.6134 1235.5675 1244.4736 1247.6299 1287.2817 1290.4056 1299.5096 1305.8536 1307.3363 1313.4310 1353.0756 1364.1999 1367.7295 1401.1650 1408.7466 1409.8418 1416.3032 1422.1962 1425.2918 1434.8948 1435.6652 1439.0213 1446.1525 1468.6872 1470.5660 1482.6975 1486.9611 1490.6195 1551.9731 1620.2105 1635.4919 2907.9953 2911.6910 2935.3152 2972.0369 2975.9779 2977.0661 2986.4241 2990.5232 3026.2219 3029.2580 3044.5628 3065.7666 3067.2643 3083.9492 3109.4762 3132.2467 3146.7753 3183.4134 3188.6285 3190.1698 3361.1748 3468.7315 3487.3248 3499.1837 5.8941 5.4175 7.3875 7.5209 5.5390 6.1624 5.5808 5.3466 7.0101 4.0159 5.0808 4.2543 2.3185 4.5996 3.0258 3.8577 1.5877 2.1219 3.1984 2.9760 2.5707 2.9150 3.0092 3.1498 5.6298 1.5538 1.3090 3.2147 3.8086 3.7212 4.0037 2.9888 3.4518 3.9842 3.3203 4.3269 2.8373 7.2617 6.6475 2.9383 3.0580 8.5946 4.5912 1.9361 1.7909 2.8457 2.0736 6.9064 5.9241 5.3469 3.9580 3.6964 6.0531 1.5793 2.5826 8.6793 2.8955 3.1385 3.7505 11.9738 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