Gaussian 09 GINC-KIMIK2031 CBGUSER 000257072 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.2410999999998 0 1 AuxInfo=1/0/N:18,14,13,9,11,21,19,20,16,17,8,10,7,15,12,6,5,4,2,3,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,18.1,20.1/rA:44SOO1O1NCCCCC3CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s7;s6;s6;s8;s2s3s6;s11;s9;s4s5s7;s10;s10;s13;s16;s17;s19s20;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s18;s18;s19;s20;s21;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4445.inp" -scrdir="/scratch/" chk=000257072.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 000257072 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 14 16 16 17 17 18 18 18 19 19 20 20 21 6 7 12 44 12 15 15 42 43 9 10 12 8 15 22 11 23 24 14 25 26 16 17 13 27 28 18 29 30 31 32 33 19 34 20 35 36 37 38 21 39 21 40 41 1.8339 1.8185 1.3735 1.0014 1.2087 1.2222 1.3894 1.01 1.0113 1.5347 1.5158 1.5279 1.5283 1.5205 1.1255 1.5367 1.111 1.1098 1.5223 1.1134 1.1167 1.4067 1.4021 1.5346 1.1092 1.1074 1.5267 1.1077 1.108 1.0984 1.098 1.0991 1.3956 1.093 1.3995 1.0917 1.0958 1.0966 1.0961 1.3989 1.0894 1.3965 1.0894 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 15 15 42 1 1 1 9 9 10 1 1 1 8 8 15 7 7 7 11 11 23 6 6 6 14 14 25 6 6 16 8 8 8 13 13 27 2 2 3 11 11 11 18 18 29 9 9 9 31 31 32 4 4 5 10 10 19 10 10 20 13 13 13 36 36 37 16 16 21 17 17 21 19 19 20 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 7 44 42 43 43 9 10 12 10 12 12 8 15 22 15 22 22 11 23 24 23 24 24 14 25 26 25 26 26 16 17 17 13 27 28 27 28 28 3 6 6 18 29 30 29 30 30 31 32 33 32 33 33 5 7 7 19 34 34 20 35 35 36 37 38 37 38 38 21 39 39 21 40 40 20 41 41 107.5945 111.56 118.7685 122.1672 116.0975 115.13 106.9185 104.2962 111.816 108.468 109.9022 105.767 109.9875 110.1242 112.7563 109.9497 108.2443 110.9983 110.0234 110.9147 109.3712 109.6406 105.7514 114.2565 110.7957 107.8879 109.8861 109.1514 104.3612 119.3278 121.4353 119.1936 111.2257 110.1535 110.2028 109.8646 109.9234 105.3072 119.6146 111.5833 128.7985 111.4719 110.033 109.9386 109.6939 109.641 105.9101 110.4912 112.0156 112.2842 107.1543 107.0236 107.5997 120.3111 121.7803 117.8889 120.3911 120.5582 119.0474 120.1172 121.3358 118.5452 111.2149 111.6302 111.7109 107.3829 107.4206 107.2418 120.2192 119.7434 120.0372 120.4765 119.5379 119.9856 119.5784 120.1568 120.2642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 6 44 44 42 42 43 43 1 1 1 10 10 10 12 12 12 1 1 9 9 12 12 1 1 9 9 10 10 1 1 1 15 15 15 22 22 22 1 1 8 8 22 22 7 7 7 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 6 6 17 17 6 6 16 16 8 8 8 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 10 10 34 34 10 10 35 35 16 16 39 39 17 17 40 40 1 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 6 6 6 7 7 7 12 12 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 9 10 12 8 15 22 3 6 4 7 4 7 14 25 26 14 25 26 14 25 26 16 17 16 17 16 17 2 3 2 3 2 3 11 23 24 11 23 24 11 23 24 4 5 4 5 4 5 13 27 28 13 27 28 13 27 28 31 32 33 31 32 33 31 32 33 19 34 19 34 20 35 20 35 18 29 30 18 29 30 18 29 30 36 37 38 36 37 38 36 37 38 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19 41 -19.5031 -144.3741 99.2219 171.8793 -66.0887 53.1254 -4.5432 174.8257 -5.4465 176.1405 -165.1901 16.3969 -63.9036 60.862 174.526 58.3725 -176.8619 -63.1979 179.7231 -55.5114 58.1527 -148.5372 33.8751 84.6009 -92.9867 -35.9169 146.4954 16.8194 -163.8846 139.9908 -40.7132 -97.4886 81.8074 -174.4147 -53.2152 63.4374 65.3471 -173.4534 -56.8008 -55.5451 65.6544 -177.693 132.0057 -49.6059 -110.2116 68.1767 11.6488 -169.9629 -179.6964 -57.6338 58.1324 58.7215 -179.216 -63.4497 -56.8101 65.2525 -178.9812 -175.0848 -55.6955 65.5144 59.6682 179.0575 -59.7326 -54.2127 65.1767 -173.6134 -179.2906 0.0399 -1.6484 177.6821 179.3064 -0.1984 1.7156 -177.7892 -179.8264 -57.8971 58.3764 57.9436 179.8729 -63.8536 -57.4936 64.4357 -179.2907 -179.6698 -59.7573 60.3151 58.205 178.1175 -61.8101 -57.7005 62.212 -177.7156 0.4953 -179.655 -178.8452 1.0045 -0.6391 179.4293 178.8794 -1.0523 0.5997 -179.6754 -179.2497 0.4753 -0.5289 179.7464 179.4024 -0.3223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 77537 LenC2= 13602 LenP2D= 42121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.37D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00088 0.00239 0.00310 0.00316 0.00403 0.00413 0.00515 0.00669 0.01334 0.01484 0.01834 0.02009 0.02052 0.02084 0.02102 0.02109 0.02120 0.02121 0.02130 0.02151 0.02423 0.02764 0.03507 0.03532 0.03550 0.03674 0.03840 0.04673 0.04781 0.04823 0.04833 0.05217 0.05491 0.05530 0.05566 0.05691 0.05839 0.06039 0.06794 0.07538 0.08163 0.08251 0.08327 0.08427 0.08791 0.09361 0.12115 0.12200 0.12293 0.12645 0.15168 0.15865 0.15902 0.15943 0.15989 0.16000 0.16001 0.16002 0.16006 0.16011 0.16034 0.16054 0.16144 0.16428 0.17268 0.19369 0.19545 0.21163 0.21809 0.21868 0.22000 0.22050 0.22202 0.22515 0.23344 0.24052 0.24323 0.25164 0.25724 0.26317 0.27615 0.28185 0.28877 0.29043 0.29427 0.29743 0.30000 0.30422 0.31281 0.31539 0.32004 0.32292 0.32542 0.32630 0.32758 0.32819 0.32844 0.32883 0.33850 0.33886 0.33956 0.34059 0.34104 0.34135 0.34154 0.34372 0.34879 0.34887 0.34969 0.35996 0.38637 0.42565 0.42910 0.44331 0.45761 0.45882 0.46075 0.46275 0.47244 0.47392 0.47934 0.50843 0.57152 0.87148 1.01872 RFO step: Lambda=-1.96600996D-07. 1 2 0.00050791 0.00000019 0.00000160 0.00000159 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 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 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 3.67394 3.61258 2.64691 1.88173 2.36391 2.39588 2.60717 1.92642 1.93352 2.94160 2.91764 2.90773 2.94173 2.91143 2.08230 2.92486 2.09401 2.09447 2.90860 2.08830 2.09230 2.68567 2.67409 2.92190 2.08938 2.09581 2.91754 2.09668 2.09648 2.08759 2.08637 2.08806 2.66456 2.07416 2.67254 2.06833 2.08912 2.09017 2.09052 2.67304 2.07056 2.66802 2.07069 2.07035 1.82026 1.89011 2.06768 2.10085 2.10761 1.94521 1.89056 1.87868 1.93494 1.90180 1.91164 1.84303 2.00130 1.89285 1.93815 1.90698 1.87986 1.98048 1.88499 1.91008 1.90195 1.91560 1.86711 2.00279 1.90651 1.86080 1.93685 1.91232 1.83568 2.05425 2.15655 2.07024 1.95203 1.92304 1.90776 1.91707 1.91030 1.85085 2.11936 1.97041 2.19314 1.96352 1.91145 1.90698 1.91188 1.91105 1.85584 1.91657 1.94527 1.94801 1.88554 1.88838 1.87792 2.14997 2.09933 2.03156 2.10939 2.09306 2.08074 2.10387 2.09287 2.08645 1.94575 1.93641 1.93721 1.88298 1.88199 1.87678 2.09718 2.08944 2.09657 2.10289 2.08508 2.09521 2.08276 2.09966 2.10076 -0.76845 -2.90163 1.31601 2.86930 -1.27441 0.82701 -0.03346 3.08430 -0.01382 -3.08218 -3.02911 0.18571 -1.02140 1.16606 3.14127 1.08599 -3.00974 -1.03453 -3.09208 -0.90462 1.07059 -2.83582 0.37730 1.30791 -1.76215 -0.79136 2.42176 1.04738 -2.11924 -3.12390 -0.00734 -1.00453 2.11203 -2.99466 -0.88422 1.14248 1.10917 -3.06358 -1.03688 -0.96195 1.14848 -3.10800 2.69620 -0.51636 -1.49979 1.57083 0.58760 -2.62496 3.13247 -1.01315 1.01415 1.03161 -3.11401 -1.08672 -1.00771 1.12986 -3.12603 -3.12629 -1.03751 1.06279 0.98537 3.07416 -1.10873 -1.03415 1.05464 -3.12824 -3.08180 0.05952 -0.00809 3.13322 3.07954 -0.06121 0.01008 -3.13066 -3.12878 -0.99822 1.02807 1.01344 -3.13919 -1.11290 -1.01192 1.11864 -3.13826 -3.13619 -1.03705 1.04857 1.01668 3.11582 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0.00000 -0.00007 -0.00009 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00002 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00014 -0.00005 0.00005 0.00016 0.00000 -0.00004 -0.00002 0.00001 0.00003 0.00003 0.00008 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00005 0.00001 0.00002 0.00003 0.00005 -0.00006 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00003 0.00008 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00032 -0.00025 -0.00036 -0.00001 -0.00003 -0.00003 0.00002 0.00008 0.00002 0.00003 -0.00032 -0.00031 0.00001 0.00003 0.00003 -0.00003 -0.00002 -0.00002 0.00017 0.00019 0.00019 0.00050 0.00092 0.00056 0.00098 0.00042 0.00084 0.00088 0.00094 0.00079 0.00085 0.00087 0.00093 0.00022 0.00023 0.00018 0.00027 0.00028 0.00023 0.00022 0.00022 0.00017 -0.00005 -0.00006 -0.00008 -0.00008 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 0.00001 0.00000 0.00002 -0.00037 -0.00037 -0.00033 -0.00037 -0.00037 -0.00033 -0.00042 -0.00042 -0.00038 0.00026 0.00021 -0.00013 -0.00019 -0.00029 -0.00033 0.00013 0.00009 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00005 -0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00003 0.00011 0.00009 -0.00006 -0.00001 -0.00001 0.00003 0.00002 -0.00002 0.00004 0.00001 -0.00002 0.00002 -0.00006 -0.00003 3.67403 3.61256 2.64692 1.88173 2.36388 2.39587 2.60717 1.92641 1.93352 2.94154 2.91755 2.90771 2.94175 2.91142 2.08232 2.92486 2.09401 2.09447 2.90855 2.08830 2.09231 2.68562 2.67412 2.92189 2.08937 2.09581 2.91753 2.09668 2.09648 2.08759 2.08637 2.08806 2.66456 2.07416 2.67252 2.06833 2.08911 2.09016 2.09052 2.67303 2.07056 2.66802 2.07069 2.07035 1.82029 1.89012 2.06769 2.10086 2.10762 1.94519 1.89056 1.87854 1.93489 1.90186 1.91180 1.84302 2.00126 1.89283 1.93815 1.90701 1.87989 1.98056 1.88496 1.91006 1.90192 1.91560 1.86709 2.00279 1.90650 1.86075 1.93687 1.91233 1.83571 2.05430 2.15649 2.07022 1.95201 1.92304 1.90777 1.91708 1.91030 1.85085 2.11931 1.97038 2.19322 1.96352 1.91146 1.90697 1.91188 1.91104 1.85584 1.91653 1.94531 1.94801 1.88555 1.88837 1.87794 2.14996 2.09931 2.03158 2.10940 2.09306 2.08072 2.10388 2.09288 2.08643 1.94575 1.93641 1.93720 1.88298 1.88200 1.87678 2.09719 2.08943 2.09657 2.10289 2.08508 2.09522 2.08275 2.09966 2.10077 -0.76877 -2.90188 1.31565 2.86930 -1.27444 0.82698 -0.03344 3.08437 -0.01380 -3.08216 -3.02943 0.18540 -1.02138 1.16609 3.14130 1.08596 -3.00976 -1.03454 -3.09191 -0.90444 1.07077 -2.83532 0.37821 1.30848 -1.76117 -0.79093 2.42260 1.04826 -2.11830 -3.12311 -0.00649 -1.00367 2.11296 -2.99443 -0.88400 1.14266 1.10945 -3.06330 -1.03665 -0.96173 1.14870 -3.10783 2.69615 -0.51641 -1.49987 1.57075 0.58758 -2.62498 3.13245 -1.01318 1.01412 1.03158 -3.11404 -1.08674 -1.00769 1.12987 -3.12602 -3.12666 -1.03788 1.06247 0.98500 3.07379 -1.10906 -1.03457 1.05422 -3.12862 -3.08153 0.05973 -0.00823 3.13304 3.07925 -0.06154 0.01021 -3.13057 -3.12883 -0.99826 1.02803 1.01340 -3.13922 -1.11293 -1.01197 1.11860 -3.13829 -3.13619 -1.03705 1.04858 1.01667 3.11581 -1.08175 -1.01217 1.08697 -3.11059 0.00203 -3.13851 -3.13924 0.00341 -0.00608 3.13711 3.13471 -0.00528 0.00229 -3.13904 -3.14036 0.00150 -0.00029 3.14104 3.13970 -0.00216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000017 0.002520 0.000508 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.243850e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 14 16 16 17 17 18 18 18 19 19 20 20 21 6 7 12 44 12 15 15 42 43 9 10 12 8 15 22 11 23 24 14 25 26 16 17 13 27 28 18 29 30 31 32 33 19 34 20 35 36 37 38 21 39 21 40 41 1.9442 1.9117 1.4007 0.9958 1.2509 1.2678 1.3797 1.0194 1.0232 1.5566 1.5439 1.5387 1.5567 1.5407 1.1019 1.5478 1.1081 1.1083 1.5392 1.1051 1.1072 1.4212 1.4151 1.5462 1.1057 1.1091 1.5439 1.1095 1.1094 1.1047 1.1041 1.105 1.41 1.0976 1.4142 1.0945 1.1055 1.1061 1.1063 1.4145 1.0957 1.4119 1.0958 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 6 12 15 15 42 1 1 1 9 9 10 1 1 1 8 8 15 7 7 7 11 11 23 6 6 6 14 14 25 6 6 16 8 8 8 13 13 27 2 2 3 11 11 11 18 18 29 9 9 9 31 31 32 4 4 5 10 10 19 10 10 20 13 13 13 36 36 37 16 16 21 17 17 21 19 19 20 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 7 44 42 43 43 9 10 12 10 12 12 8 15 22 15 22 22 11 23 24 23 24 24 14 25 26 25 26 26 16 17 17 13 27 28 27 28 28 3 6 6 18 29 30 29 30 30 31 32 33 32 33 33 5 7 7 19 34 34 20 35 35 36 37 38 37 38 38 21 39 39 21 40 40 20 41 41 104.293 108.2956 118.4695 120.3697 120.7572 111.4524 108.3211 107.6404 110.8639 108.9653 109.529 105.5976 114.666 108.4525 111.0477 109.2622 107.708 113.4732 108.0018 109.4394 108.9736 109.756 106.9776 114.7513 109.235 106.6158 110.9736 109.5676 105.1768 117.6998 123.5612 118.6159 111.8434 110.1819 109.3066 109.8403 109.4519 106.0459 121.4301 112.8963 125.6578 112.5015 109.518 109.2617 109.5426 109.495 106.332 109.8115 111.4559 111.613 108.0334 108.1961 107.597 123.1841 120.2825 116.4 120.8591 119.9233 119.2175 120.5429 119.9125 119.5445 111.483 110.9483 110.9938 107.8869 107.8302 107.5314 120.1594 119.7159 120.1246 120.4867 119.4665 120.0467 119.3336 120.3019 120.3645 -DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 7 7 7 6 6 6 44 44 42 42 43 43 1 1 1 10 10 10 12 12 12 1 1 9 9 12 12 1 1 9 9 10 10 1 1 1 15 15 15 22 22 22 1 1 8 8 22 22 7 7 7 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 6 6 17 17 6 6 16 16 8 8 8 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 10 10 34 34 10 10 35 35 16 16 39 39 17 17 40 1 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 6 6 6 7 7 7 12 12 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 9 10 12 8 15 22 3 6 4 7 4 7 14 25 26 14 25 26 14 25 26 16 17 16 17 16 17 2 3 2 3 2 3 11 23 24 11 23 24 11 23 24 4 5 4 5 4 5 13 27 28 13 27 28 13 27 28 31 32 33 31 32 33 31 32 33 19 34 19 34 20 35 20 35 18 29 30 18 29 30 18 29 30 36 37 38 36 37 38 36 37 38 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19 -44.0289 -166.2513 75.402 164.3989 -73.0186 47.3844 -1.9173 176.7172 -0.7919 -176.5961 -173.5552 10.6405 -58.5218 66.8103 179.9816 62.2227 -172.4453 -59.274 -177.1632 -51.8311 61.3402 -162.4806 21.6175 74.938 -100.9639 -45.3414 138.7568 60.0107 -121.4233 -178.9863 -0.4204 -57.5556 121.0104 -171.5812 -50.6623 65.4591 63.551 -175.5301 -59.4087 -55.1156 65.8033 -178.0753 154.4811 -29.585 -85.9317 90.0022 33.6673 -150.3989 179.4774 -58.0491 58.1062 59.1069 -178.4195 -62.2642 -57.7373 64.7363 -179.1084 -179.1234 -59.4449 60.8936 56.4576 176.1361 -63.5254 -59.2522 60.4263 -179.2352 -176.5739 3.4103 -0.4637 179.5205 176.4444 -3.507 0.5778 -179.3736 -179.266 -57.194 58.904 58.0657 -179.8623 -63.7643 -57.9788 64.0932 -179.8088 -179.6905 -59.4188 60.0789 58.2514 178.5231 -61.9793 -57.993 62.2787 -178.2237 0.1126 -179.8255 -179.8717 0.1902 -0.3453 179.7437 179.6063 -0.3047 0.1305 -179.8523 -179.9316 0.0855 -0.0155 179.9674 179.8951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2410999999998 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1.787923 0.000000 6.917248 9.443981 8.979992 5.464235 6.821932 8.186181 5.324353 4.267707 7.801326 9.409329 2.836605 8.785012 2.198002 7.470673 5.769700 10.645156 9.518690 1.106257 11.816726 10.815924 11.900782 5.188963 4.437474 4.801282 7.149759 8.779347 3.165498 2.611795 2.547110 3.107720 7.495498 8.346839 6.573979 10.791202 8.717413 1.787431 1.784476 0.000000 6.261912 5.031181 5.428906 9.022732 8.050243 4.710423 7.743376 8.959150 5.216784 3.451038 10.257916 4.918449 11.466902 5.732036 8.206296 2.172645 3.918021 12.770130 1.095693 3.435227 2.181078 7.694277 8.811126 9.220882 6.163445 4.636268 10.559985 10.198512 11.342369 11.674197 6.351046 5.072794 6.509386 2.488939 5.012483 13.631073 13.054714 12.761177 0.000000 5.002982 5.772991 6.946317 8.959087 7.797658 4.778576 6.804569 7.337328 5.565703 3.444185 8.780198 5.849209 9.515840 5.257280 7.862793 3.910340 2.173800 10.966320 3.435191 1.095761 2.177904 6.967862 6.756665 7.459506 6.583834 5.809671 9.435908 8.872248 9.059581 9.620054 6.171403 4.394297 5.345642 5.007894 2.492979 11.567323 11.531277 11.068146 4.345262 0.000000 6.446135 6.099179 7.031846 9.992055 8.844217 5.486079 8.198046 9.078068 6.153301 3.945239 10.492814 6.170962 11.451045 6.168201 8.995715 3.441924 3.447087 12.857859 2.182885 2.181158 1.095582 8.249746 8.670563 9.256098 7.224923 5.935720 11.003081 10.501964 11.117462 11.599151 6.921690 5.248386 6.664475 4.341240 4.344556 13.574128 13.314657 12.898197 2.517207 2.514327 0.000000 4.079347 3.693107 3.875147 2.564879 1.019416 4.620338 3.417915 4.182961 5.325009 5.886826 4.756575 3.803984 5.922573 6.450193 2.069671 6.634107 6.672651 6.855551 7.925366 7.958993 8.521215 4.171529 5.156344 3.900973 4.758623 5.936741 4.154302 5.349670 6.634935 5.713071 7.091228 7.176919 6.228182 6.398256 6.473039 7.745488 6.487635 7.319760 8.608024 8.663537 9.566001 0.000000 2.568132 2.703251 3.644950 3.237191 1.023173 3.453115 2.637376 3.413179 4.497813 4.528172 4.510165 3.008252 5.615145 5.467195 2.092297 5.468992 5.097202 6.851077 6.669519 6.368912 7.064721 3.589407 4.138764 3.046319 4.257557 5.234680 4.315260 5.134441 6.067190 5.392626 6.304026 6.018931 5.170657 5.495165 4.819494 7.680149 6.760201 7.315380 7.475634 6.993552 8.094389 1.775645 0.000000 4.032063 0.995767 2.368962 5.101676 3.476461 3.305139 4.805001 6.067874 4.474415 3.802345 7.198922 1.956822 8.479464 5.847217 4.292356 3.905114 4.844147 9.679227 4.987036 5.751638 5.820008 5.303094 6.581708 5.951681 4.562547 4.570493 7.006009 7.542854 8.841123 8.389741 6.650574 6.117571 6.114771 3.558867 5.228667 10.585265 9.576039 9.979570 5.444455 6.653810 6.756151 3.612719 3.058520 0.000000 0.5210158 0.1492706 0.1328448 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= 250 250 250 250 250 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 77537 LenC2= 13440 LenP2D= 41285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.96D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 248 248 248 248 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1300.19100585755 -1300.13150609109 0.059499766464 -1300.50820666371 -0.376700572621 -1300.44841562459 0.059791039119 -1300.68537008991 -0.236954465321 -1300.72497732820 -0.039607238292 -1300.72570671859 -0.000729390392 -1300.72633804443 -0.000631325841 -1300.72636961953 -0.000031575094 -1300.72637437993 -0.000004760403 -1300.72663791846 -0.000263538530 -1300.72663826248 -0.000000344019 -1300.72663821459 0.000000047887 -1300.72663853154 -0.000000316943 -1300.72663856380 -0.000000032265 -1300.72663856500 -0.000000001199 -1300.72663856531 -0.000000000308 -1300.72663856533 -0.000000000027 -1300.72663856529 0.000000000042 -1300.72663857 19 1.296378913886e+03 -6.911128610359e+03 2.384220240966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.78229544e-01 3.21665117e-01 1.13219678e+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 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006645557 0.040256029 0.030149286 0.004093257 -0.016772036 0.031888017 -0.033470541 -0.042474485 -0.042942605 0.019036598 -0.015667236 -0.065886604 -0.000856877 0.006078044 0.005732678 0.000368369 -0.016259041 -0.004989965 0.003686755 0.003273954 -0.015829030 0.006669044 0.004666576 0.003632263 0.000823305 -0.010037661 -0.016660103 -0.004166484 -0.003564168 0.000165481 0.001009657 -0.002173747 0.001426524 0.015837533 0.026279597 0.021619544 0.000067855 0.000228791 0.000983638 -0.000802526 0.007700998 -0.005145061 -0.005282834 0.001713705 0.046028733 -0.001447458 -0.008797129 -0.003438949 0.003437543 0.010311377 0.001208023 0.005509640 0.002033665 0.001449048 -0.009564104 -0.002875476 -0.001265585 0.000980671 0.008509035 0.001696887 -0.009861654 0.004656940 0.002618443 0.006493286 -0.010534493 0.012522641 -0.000844450 -0.001223723 -0.002463955 -0.000587889 -0.000965479 -0.001825397 -0.003017266 0.003111681 0.002464606 0.002471030 0.002426114 0.005054365 0.000344624 0.000449382 0.001490260 -0.000863084 0.001768631 0.000022593 -0.001162963 0.000847016 -0.000351775 -0.000515069 -0.001231787 0.000159630 0.000896381 -0.001463513 -0.004127209 -0.003141578 0.001836285 0.000868214 0.000043872 0.003056947 0.000488899 0.000765424 -0.001327099 0.000027107 0.002063393 -0.003032823 0.000916809 0.005065322 0.003050801 0.003399602 0.001508508 -0.005910452 -0.001431991 -0.001738031 0.003698204 -0.005216641 -0.003793250 -0.001952902 -0.000442243 0.000360949 0.004284481 0.001038889 -0.004206542 0.002533947 0.001266817 0.005093627 -0.006827545 -0.006560102 -0.004793501 0.006796383 0.006301052 -0.003156099 0.003522213 -0.006042835 0.065886604 0.012267934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1300.75908875729 -1300.76228914456 -0.003200387274 -1300.76228849865 0.000000645912 -1300.76229382471 -0.000005326058 -1300.76230141517 -0.000007590463 -1300.76236922673 -0.000067811558 -1300.76236979685 -0.000000570119 -1300.76236956652 0.000000230322 -1300.76236989506 -0.000000328534 -1300.76236990487 -0.000000009809 -1300.76236990582 -0.000000000955 -1300.76236990586 -0.000000000042 -1300.76236990590 -0.000000000039 -1300.76236991 13 1.295090411068e+03 -6.818551854149e+03 2.338611176225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.093098 -18.818985 -18.778308 -18.734159 -14.020785 -10.048211 -10.006565 -9.975036 -9.947198 -9.932702 -9.914666 -9.914327 -9.913614 -9.913249 -9.911684 -9.909465 -9.908629 -9.890074 -9.888372 -9.885880 -9.878235 -7.693775 -5.717237 -5.712466 -5.702835 -1.028023 -0.946712 -0.945877 -0.829105 -0.796921 -0.762004 -0.739667 -0.701796 -0.683314 -0.683075 -0.662246 -0.638729 -0.603686 -0.579287 -0.564421 -0.556990 -0.550598 -0.524509 -0.517567 -0.505352 -0.492797 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74108 1.22728 0.97884 1.00702 1.07139 0.89602 1.78777 1.80664 1.79951 0.21285 0.21016 0.21132 0.55902 0.79724 0.70609 0.32791 0.84340 0.66009 1.13237 0.85932 0.95432 0.89540 1.26028 1.07752 1.10424 0.49741 0.28200 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.156371 -0.397779 -0.208373 -0.252256 -0.599031 -0.353442 -0.546590 -0.356743 -0.391797 0.536426 -0.350616 0.168600 -0.351106 -0.691181 0.240215 -0.370759 -0.387883 -0.696854 -0.247614 -0.235854 -0.241203 0.285068 0.220835 0.217416 0.246079 0.239136 0.237377 0.188006 0.191884 0.194379 0.221893 0.237358 0.221770 0.241021 0.253382 0.214647 0.215830 0.211684 0.228197 0.227828 0.231217 0.330906 0.343999 0.377555 0.00000 -8.52446956e-01 5.62960488e-01 1.00516525e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1667 1.4309 2.5549 3.6427 -128.6159 -129.2887 -134.9805 6.7265 7.0324 -11.2061 2.3458 1.6730 -4.0188 6.7265 7.0324 -11.2061 -160.7918 -29.6958 -20.8011 -46.1490 27.3322 16.6723 -15.8839 -3.3735 51.2767 -27.0711 -8277.0635 -1747.4003 -883.9624 -42.3618 77.0684 -86.7622 -158.0942 25.2608 -53.5604 -1725.6406 -1640.8794 -437.2927 7.6308 -11.0564 -30.7690 0 -1300.7623699 9.892E-9 1.197E-5 1.7440578,1.2438191,-2.9878769,5.0009964,5.2284465,-8.3314563 C01 [X(C16H23N1O3S1)] -0.852447 0.5629605 1.0051653 @ 0.000051773 -0.000027701 -0.000002369 -0.000013506 0.000001638 -0.000014981 -0.000008787 0.000007228 0.000014530 0.000000115 -0.000006746 -0.000004603 0.000005444 -0.000002465 -0.000012401 -0.000035566 0.000000842 -0.000028334 -0.000001960 -0.000000425 0.000004270 0.000001514 -0.000011325 -0.000000478 0.000004327 0.000030845 -0.000012861 -0.000005400 -0.000049867 -0.000007015 0.000006245 0.000005067 0.000005091 0.000025868 0.000013819 -0.000006247 -0.000000601 -0.000003921 0.000001761 -0.000007771 -0.000007461 0.000024971 -0.000016232 0.000020351 -0.000001115 0.000034463 0.000016554 -0.000006741 -0.000011956 0.000025498 0.000013527 0.000000003 0.000001704 0.000006572 0.000006523 0.000003320 0.000003472 0.000006334 -0.000002536 0.000006298 -0.000008765 -0.000000296 -0.000009441 0.000002240 0.000005317 -0.000011968 -0.000000240 -0.000003016 0.000006928 0.000000740 -0.000002502 0.000001045 -0.000004066 0.000008119 0.000000676 -0.000017579 0.000000081 0.000005033 0.000000054 0.000003100 -0.000000905 0.000000530 0.000003418 0.000001046 0.000000259 -0.000000672 0.000008255 -0.000000456 -0.000003211 0.000004088 0.000004836 0.000002386 0.000002019 -0.000006212 0.000011560 0.000012420 -0.000007630 -0.000008299 0.000022752 0.000002960 -0.000006922 -0.000003542 -0.000011295 0.000013422 -0.000020184 -0.000001829 -0.000001978 0.000006193 -0.000001075 0.000001575 0.000001681 -0.000000320 0.000003111 0.000006260 0.000002000 -0.000003936 -0.000001836 0.000003050 -0.000005720 0.000006940 0.000000278 -0.000006195 0.000001873 -0.000002583 -0.000005208 -0.000006058 0.000004453 -0.000010225 -0.000005215 -0.000000179 -0.000008328 -0.000011406 286.2410999999998 AuxInfo=1/0/N:18,14,13,9,11,21,19,20,16,17,8,10,7,15,12,6,5,4,2,3,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,18.1,20.1/rA:44SOO1O1NCCCCC3CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s7;s6;s6;s8;s2s3s6;s11;s9;s4s5s7;s10;s10;s13;s16;s17;s19s20;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s18;s18;s19;s20;s21;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000257072 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H23NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2410999999998 0 1 AuxInfo=1/0/N:18,14,13,9,11,21,19,20,16,17,8,10,7,15,12,6,5,4,2,3,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,18.1,20.1/rA:44SOO1O1NCCCCC3CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s7;s6;s6;s8;s2s3s6;s11;s9;s4s5s7;s10;s10;s13;s16;s17;s19s20;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s18;s18;s19;s20;s21;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5673.inp" -scrdir="/scratch/" chk=000257072-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257072 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000031 0.097714 0.026062 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.283211e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1884.0878487888 264 608 264 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2410999999998 AuxInfo=1/0/N:18,14,13,9,11,21,19,20,16,17,8,10,7,15,12,6,5,4,2,3,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,18.1,20.1/rA:44SOO1O1NCCCCC3CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s7;s6;s6;s8;s2s3s6;s11;s9;s4s5s7;s10;s10;s13;s16;s17;s19s20;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s18;s18;s19;s20;s21;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.138748 0.000000 3.819980 2.313891 0.000000 4.064112 4.905772 4.046376 0.000000 3.086270 3.279957 3.586304 2.329305 0.000000 1.944166 2.450836 2.485266 4.521179 3.823131 0.000000 1.911695 4.162640 4.028567 2.439479 2.483408 3.044584 0.000000 2.770958 5.406159 5.561731 3.253650 3.316532 4.374513 1.556696 0.000000 2.901124 3.786343 2.811027 4.459561 4.567953 1.556630 3.253337 4.609534 0.000000 2.837369 2.920036 3.524950 6.049713 5.107475 1.543948 4.390138 5.518846 2.553190 0.000000 4.218861 6.645098 6.431592 3.223765 4.107004 5.593615 2.595826 1.547768 5.521548 6.857088 0.000000 2.821436 1.400686 1.250927 4.237847 3.277158 1.538706 3.538513 4.989741 2.519438 2.517875 6.100026 0.000000 5.310730 7.897781 7.906963 4.666302 5.318397 6.891343 3.965061 2.562649 6.895905 8.024609 1.546201 7.480855 0.000000 3.326678 5.048898 4.347427 5.296683 5.585359 2.607365 3.684640 4.663686 1.539163 3.118194 5.510072 3.928148 6.701435 0.000000 2.913161 3.948539 3.609180 1.267847 1.379656 3.630133 1.540663 2.553361 3.925614 5.093678 3.114241 3.445657 4.525731 4.776976 0.000000 4.164992 3.272743 3.620501 6.906742 5.996997 2.538407 5.574417 6.825524 3.218655 1.421194 8.103758 2.917841 9.344352 3.939918 6.063186 0.000000 3.062420 3.900431 4.861675 6.856974 5.804704 2.608027 4.835405 5.632199 3.529393 1.415066 7.059321 3.759530 8.018017 3.546624 5.799371 2.438967 0.000000 6.702925 9.167117 8.928724 5.322721 6.395076 8.141614 5.164851 3.944172 7.964304 9.357409 2.569345 8.660018 1.543895 7.751317 5.511567 10.631856 9.430768 0.000000 5.273373 4.408622 4.981126 8.293810 7.285568 3.850830 6.833254 7.978061 4.476754 2.462457 9.311805 4.281856 10.472212 4.912142 7.409094 1.410025 2.822357 11.803818 0.000000 4.454783 4.892109 5.945750 8.254820 7.129425 3.897547 6.246917 6.986375 4.706720 2.456933 8.421023 4.894778 9.310304 4.604429 7.196742 2.814607 1.414248 10.737349 2.439448 0.000000 5.397527 5.111178 6.003498 8.897113 7.786654 4.390738 7.125860 8.054119 5.101812 2.849661 9.458569 5.113324 10.463326 5.200772 7.908162 2.448086 2.453457 11.858053 1.414514 1.411855 0.000000 2.490435 4.663588 4.034820 2.591054 3.328848 3.079827 1.101904 2.183859 2.738612 4.453202 2.800580 3.739217 4.240309 2.998291 2.149553 5.552692 4.982209 5.261664 6.823105 6.369785 7.179214 0.000000 2.804331 5.803699 6.057927 4.228490 4.224309 4.451530 2.171955 1.108102 4.633350 5.376442 2.176864 5.362553 2.789356 4.349601 3.494871 6.748850 5.250500 4.222577 7.783370 6.528683 7.694970 2.532521 0.000000 2.972485 5.337174 5.874212 3.641197 3.095928 4.760681 2.190929 1.108346 5.297860 5.809240 2.187172 5.207034 2.790715 5.489267 2.788392 7.121108 5.847435 4.236330 8.231898 7.160100 8.255050 3.096361 1.781450 0.000000 3.130811 4.013654 2.629380 3.536192 4.082940 2.185801 2.821653 4.249497 1.105083 3.501182 4.929311 2.681367 6.395282 2.192684 3.239686 4.151220 4.496234 7.335530 5.475945 5.744028 6.162560 2.161079 4.481562 5.000881 0.000000 3.862368 4.015981 2.727399 5.177412 5.294386 2.152824 4.286578 5.693268 1.107195 2.741238 6.559824 2.719348 7.964976 2.176330 4.753877 2.880789 3.894486 8.984357 4.084188 4.854066 4.939805 3.759798 5.740491 6.356912 1.757194 0.000000 4.614257 6.591480 6.259766 2.578514 3.705656 5.850089 2.836602 2.190628 5.810941 7.226709 1.105653 6.082336 2.184869 6.054057 2.760736 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4.696380 7.046798 1.104705 5.327475 4.720892 4.582671 7.922870 5.646266 5.533405 6.011430 3.439539 4.974110 6.198529 2.508353 2.505662 6.373291 5.208169 6.842928 7.771352 0.000000 3.710654 5.268354 4.862844 6.276856 6.290180 2.882706 4.498623 5.396511 2.197986 2.802281 6.379459 4.297196 7.473640 1.104058 5.637904 3.521765 2.964922 8.600013 4.233788 3.784156 4.352434 3.964245 4.947516 6.125103 3.115322 2.537695 6.987420 5.985595 7.157660 8.020427 1.787305 0.000000 2.896779 5.263608 4.824350 5.002203 5.295255 2.896527 3.097089 3.791360 2.200638 3.537796 4.644597 4.276874 5.723724 1.104955 4.419652 4.624524 3.690990 6.818896 5.592354 4.850721 5.694455 2.466290 3.340358 4.653746 2.580411 3.107290 5.317535 4.222961 5.439455 6.332568 1.789871 1.782552 0.000000 4.558357 3.150095 2.966413 6.648686 5.884125 2.719230 5.693680 7.085016 3.181069 2.186505 8.254342 2.618493 9.597049 4.202992 5.946308 1.097600 3.437300 10.804056 2.168823 3.912144 3.437072 5.609539 7.151998 7.414875 3.932922 2.584571 8.413479 8.182709 9.640282 9.841335 4.836455 3.998433 4.993183 0.000000 2.566024 4.239124 5.252660 6.559420 5.533263 2.835424 4.327438 4.870320 3.723052 2.178321 6.319292 4.110125 7.147275 3.522757 5.460334 3.435306 1.094514 8.591268 3.916806 2.173617 3.440070 4.557609 4.372020 5.056002 4.560590 4.350260 6.946022 6.448674 6.802597 7.282856 4.592494 3.087574 3.330060 4.348907 0.000000 7.511469 10.053248 9.946815 6.375673 7.290179 9.051553 6.100912 4.760644 8.930207 10.197874 3.534393 9.615619 2.203614 8.637852 6.497658 11.511455 10.161570 1.105512 12.637409 11.423957 12.603776 6.252034 4.911135 4.918064 8.356395 9.971370 3.819730 3.816647 2.530120 2.527703 8.828567 9.428375 7.656710 11.742595 9.261443 0.000000 6.995419 9.167729 8.847989 4.998452 6.181889 8.360274 5.328812 4.271165 8.208675 9.670784 2.830647 8.688846 2.197284 8.185336 5.359452 10.890351 9.874579 1.106068 12.125706 11.225074 12.284379 5.477104 4.792145 4.468837 7.475182 9.187730 2.612611 3.152971 3.107738 2.547519 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5.809671 9.435909 8.872248 9.059581 9.620054 6.171403 4.394297 5.345642 5.007893 2.492979 11.567323 11.531277 11.068147 4.345261 0.000000 6.446135 6.099179 7.031847 9.992055 8.844218 5.486079 8.198046 9.078068 6.153301 3.945239 10.492814 6.170962 11.451045 6.168201 8.995715 3.441924 3.447087 12.857859 2.182885 2.181158 1.095582 8.249746 8.670563 9.256099 7.224923 5.935720 11.003081 10.501964 11.117461 11.599151 6.921690 5.248387 6.664475 4.341240 4.344557 13.574127 13.314657 12.898197 2.517207 2.514327 0.000000 4.079347 3.693107 3.875147 2.564879 1.019416 4.620338 3.417915 4.182961 5.325009 5.886826 4.756575 3.803985 5.922573 6.450193 2.069671 6.634108 6.672651 6.855551 7.925366 7.958993 8.521215 4.171529 5.156344 3.900973 4.758624 5.936741 4.154302 5.349670 6.634934 5.713070 7.091229 7.176919 6.228183 6.398256 6.473039 7.745488 6.487635 7.319760 8.608024 8.663537 9.566001 0.000000 2.568132 2.703250 3.644950 3.237191 1.023173 3.453115 2.637377 3.413180 4.497813 4.528171 4.510165 3.008252 5.615146 5.467195 2.092297 5.468992 5.097202 6.851077 6.669519 6.368911 7.064721 3.589408 4.138765 3.046320 4.257557 5.234680 4.315260 5.134442 6.067190 5.392626 6.304026 6.018930 5.170658 5.495164 4.819494 7.680149 6.760201 7.315380 7.475633 6.993553 8.094388 1.775645 0.000000 4.032062 0.995767 2.368962 5.101677 3.476461 3.305139 4.805001 6.067874 4.474415 3.802345 7.198921 1.956822 8.479464 5.847217 4.292356 3.905114 4.844147 9.679227 4.987036 5.751638 5.820008 5.303095 6.581708 5.951681 4.562547 4.570493 7.006009 7.542854 8.841122 8.389740 6.650574 6.117570 6.114771 3.558866 5.228667 10.585265 9.576039 9.979570 5.444454 6.653810 6.756151 3.612719 3.058519 0.000000 C16H23NO3S 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 0 286.2410999999998 AuxInfo=1/0/N:18,14,13,9,11,21,19,20,16,17,8,10,7,15,12,6,5,4,2,3,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,18.1,20.1/rA:44SOO1O1NCCCCC3CC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s7;s6;s6;s8;s2s3s6;s11;s9;s4s5s7;s10;s10;s13;s16;s17;s19s20;s7;s8;s8;s9;s9;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s18;s18;s19;s20;s21;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5210158 0.1492706 0.1328448 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 77537 LenC2= 13440 LenP2D= 41285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.96D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 248 249 249 249 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1300.21771174989 -1299.58179870781 0.635913042080 -1300.33549062663 -0.753691918816 -1300.60359459139 -0.268103964758 -1300.64260334503 -0.039008753647 -1300.75596469975 -0.113361354720 -1300.76075222767 -0.004787527920 -1300.76192673291 -0.001174505241 -1300.76220337817 -0.000276645259 -1300.76221110344 -0.000007725263 -1300.76234808233 -0.000136978898 -1300.76234658401 0.000001498322 -1300.76234896809 -0.000002384082 -1300.76234896972 -0.000000001623 -1300.76234904186 -0.000000072142 -1300.76234905180 -0.000000009947 -1300.76234905199 -0.000000000190 -1300.76234905201 -0.000000000012 -1300.76234905209 -0.000000000084 -1300.76234905 19 1.295090448469e+03 -6.818551721061e+03 2.338611074752e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353704. IVT= 231334 IEndB= 231334 NGot= 939524096 MDV= 327475073 LenX= 327475073 LenY= 327404936 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135368. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 3.54D+02 8.14D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 8.61D+01 1.87D+00. 132 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 4.25D-01 7.40D-02. 132 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.08D-04 7.45D-04. 81 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.79D-08 1.22D-05. 9 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 2.38D-12 9.31D-08. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 7.67D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 620 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.286 7.530 190.859 7.186 14.670 159.142 412.980 13.539 357.392 22.259 74.276 321.368 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4440.200S 2018-02-23T11:47:43.000+01:00 -88.09310 -18.81899 -18.77831 -18.73416 -14.02079 -10.04821 -10.00657 -9.97503 -9.94720 -9.93270 -9.91467 -9.91433 -9.91361 -9.91325 -9.91168 -9.90946 -9.90863 -9.89007 -9.88837 -9.88588 -9.87823 -7.69378 -5.71724 -5.71247 -5.70284 -1.02802 -0.94671 -0.94588 -0.82911 -0.79692 -0.76200 -0.73967 -0.70180 -0.68331 -0.68307 -0.66225 -0.63873 -0.60369 -0.57929 -0.56442 -0.55699 -0.55060 -0.52451 -0.51757 -0.50535 -0.49280 -0.47727 -0.44787 -0.43404 -0.43249 -0.42506 -0.40717 -0.40505 -0.40171 -0.39861 -0.38978 -0.38683 -0.37954 -0.37425 -0.36138 -0.35364 -0.34848 -0.34213 -0.33867 -0.33028 -0.32732 -0.32069 -0.31993 -0.31502 -0.30969 -0.30351 -0.29881 -0.28825 -0.28536 -0.27968 -0.27819 -0.27709 -0.24854 -0.23369 -0.23007 -0.22781 -0.21656 -0.19565 -0.07676 -0.05017 -0.04552 -0.03485 0.00378 0.01047 0.02540 0.06428 0.08006 0.08766 0.09157 0.09372 0.09664 0.10548 0.11210 0.12061 0.12226 0.12782 0.13138 0.13401 0.14110 0.14343 0.14831 0.15263 0.15816 0.16207 0.16641 0.16998 0.17612 0.17736 0.18172 0.18447 0.19070 0.19468 0.20062 0.20644 0.21276 0.21363 0.22295 0.23035 0.23841 0.24521 0.24915 0.25396 0.26202 0.26584 0.27548 0.27678 0.27879 0.28373 0.29399 0.29874 0.30812 0.30926 0.31749 0.32466 0.32818 0.33487 0.33911 0.34298 0.34939 0.35497 0.35756 0.36554 0.38104 0.38809 0.39558 0.40058 0.40335 0.41084 0.41747 0.42057 0.42242 0.43284 0.44423 0.44853 0.46076 0.46413 0.46716 0.47905 0.48219 0.49399 0.49692 0.50107 0.51542 0.51869 0.52414 0.54079 0.56303 0.57031 0.57724 0.58587 0.60066 0.60985 0.62113 0.62625 0.63196 0.64858 0.65553 0.66623 0.67877 0.71370 0.71848 0.74478 0.76247 0.77912 0.79295 0.81067 0.82254 0.83806 0.85082 0.86827 0.87490 0.89283 0.90448 0.90854 0.92308 0.93017 0.93837 0.95102 0.96636 0.98088 0.98428 0.99295 1.00358 1.02129 1.03227 1.03977 1.04839 1.05914 1.08251 1.09113 1.11097 1.11513 1.12635 1.14039 1.14199 1.15189 1.15787 1.16727 1.18819 1.19523 1.20236 1.23043 1.26205 1.26850 1.28887 1.30815 1.35836 1.37553 1.43022 1.50348 1.50986 1.66736 1.72251 1.81005 5.18129 5.23999 5.37319 7.49149 22.30568 22.42340 22.46294 22.52188 22.54192 22.55257 22.58277 22.59855 22.63016 22.63981 22.66085 22.67161 22.67971 22.68300 22.69521 22.77398 31.45388 41.47770 41.55546 41.58029 191.74371 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.156341 -0.397774 -0.208401 -0.252260 -0.599056 -0.353316 -0.546598 -0.356716 -0.391867 0.536436 -0.350620 0.168622 -0.351115 -0.691220 0.240222 -0.370779 -0.387924 -0.696849 -0.247615 -0.235788 -0.241217 0.285070 0.220838 0.217406 0.246079 0.239148 0.237381 0.188002 0.191894 0.194382 0.221902 0.237368 0.221783 0.241002 0.253412 0.214647 0.215830 0.211683 0.228190 0.227802 0.231220 0.330909 0.343996 0.377552 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O N C C C C C C C C C C C C C C C C 0.156341 -0.020222 -0.208401 -0.252260 0.075849 -0.353316 -0.261528 0.081527 0.093359 0.536436 0.074763 0.168622 0.035161 -0.010167 0.240222 -0.129777 -0.134513 -0.054690 -0.019424 -0.007985 -0.009996 0.00000 -8.38495630e-01 -6.24497611e-01 -9.80014829e-01 2.72286199e+02 7.52973105e+00 1.90858630e+02 7.18625039e+00 1.46701054e+01 1.59142158e+02 -11.1167 -5.9027 -0.6044 -0.0011 0.0012 0.0016 6.0886 22.6208 26.4565 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.5063 21.4587 26.3016 44.2362 45.3629 54.5643 72.6993 82.6113 91.5523 110.3282 115.8915 130.2528 150.7311 166.1096 180.4930 197.1496 213.1182 220.2202 234.6786 252.8297 268.1185 296.6561 337.5722 357.8968 371.6873 390.9053 400.2754 406.3072 441.3650 466.9996 512.0267 521.2513 556.0089 573.0581 607.0600 609.0959 619.9059 636.5243 699.1777 704.1825 706.3522 728.2799 746.7800 751.4744 769.8064 774.8197 831.5338 841.4618 854.3671 896.8852 900.8858 917.2738 937.7570 942.0636 979.6442 989.7779 996.4354 997.5794 1028.6905 1041.5762 1057.9088 1063.7337 1071.9834 1083.8471 1091.9588 1095.8196 1102.0767 1104.1661 1113.0987 1174.6947 1183.6223 1197.3522 1201.3091 1204.0307 1261.8308 1266.4921 1273.6488 1289.8390 1290.6877 1304.8073 1321.6179 1324.5027 1336.3757 1346.9958 1357.2455 1377.1330 1390.9503 1393.9641 1433.0911 1462.3636 1467.5780 1467.8293 1469.2185 1476.6354 1478.1717 1481.9389 1488.3039 1488.4590 1567.2471 1589.2755 1609.8474 1630.2110 1634.2883 2962.2539 2973.9944 2975.0579 2983.3576 2989.0426 3001.9416 3007.9480 3027.6342 3052.6355 3058.0497 3072.1036 3073.4439 3076.7864 3083.9443 3089.8612 3113.0968 3128.6657 3140.9250 3153.0813 3165.9835 3471.7582 3514.1490 3644.6373 6.2156 4.0738 4.0038 3.0278 2.9260 4.2202 4.2011 4.6842 3.8840 3.4053 3.9198 2.7821 4.6583 2.2468 3.0473 2.0453 2.7496 2.0077 1.4895 4.2022 4.6671 2.6976 4.2785 5.1037 4.8360 3.9362 2.8805 7.3010 4.0362 3.7801 2.7433 1.9379 2.0007 2.3952 1.2722 3.9968 4.8412 1.4552 3.7188 1.9671 3.0669 1.1462 5.4928 1.6495 1.6006 1.9363 1.8090 2.0793 1.2485 2.0288 3.0584 1.6751 1.3711 2.3759 1.3872 6.1603 1.4222 3.2080 2.3922 2.6126 2.3271 2.0566 2.3208 1.9471 2.0703 1.6416 1.9282 2.0886 2.0245 1.0516 1.2986 1.6882 1.5994 1.4898 1.3002 1.2831 1.2085 1.4432 1.4445 1.1642 1.4877 1.3521 1.4309 2.0839 1.8497 7.0421 1.2133 1.2136 2.2445 1.0792 1.0682 1.0794 1.0584 1.0422 1.0695 2.0594 1.0596 1.0833 1.4567 6.0539 6.0430 5.1768 5.5190 1.0589 1.0492 1.0468 1.0637 1.0356 1.0630 1.0974 1.0999 1.0980 1.1011 1.0993 1.0989 1.0888 1.0993 1.0998 1.0881 1.0862 1.0917 1.0948 1.1012 1.0472 1.0640 1.1018 0.0001 0.0011 0.0016 0.0035 0.0035 0.0074 0.0131 0.0188 0.0192 0.0244 0.0310 0.0278 0.0624 0.0365 0.0585 0.0468 0.0736 0.0574 0.0483 0.1583 0.1977 0.1399 0.2873 0.3852 0.3936 0.3544 0.2719 0.7101 0.4633 0.4857 0.4237 0.3102 0.3644 0.4634 0.2762 0.8737 1.0961 0.3474 1.0711 0.5747 0.9015 0.3582 1.8048 0.5488 0.5588 0.6849 0.7370 0.8674 0.5369 0.9615 1.4625 0.8304 0.7104 1.2424 0.7844 3.5557 0.8320 1.8809 1.4915 1.6699 1.5345 1.3711 1.5713 1.3476 1.4544 1.1614 1.3798 1.5003 1.4779 0.8549 1.0719 1.4260 1.3599 1.2725 1.2198 1.2126 1.1551 1.4147 1.4178 1.1678 1.5310 1.3976 1.5056 2.2278 2.0076 7.8687 1.3831 1.3895 2.7159 1.3597 1.3555 1.3703 1.3461 1.3389 1.3768 2.6647 1.3829 1.4141 2.1081 9.0092 9.2272 8.1058 8.6850 5.4746 5.4675 5.4590 5.5779 5.4516 5.6441 5.8501 5.9402 6.0283 6.0668 6.1125 6.1160 6.0727 6.1600 6.1867 6.2128 6.2644 6.3458 6.4132 6.5031 7.4367 7.7414 8.6231 1.2930 0.2131 0.3079 0.8713 0.3644 0.2093 1.6394 7.0499 0.7674 0.5311 0.0924 1.4049 0.6496 0.8304 1.3985 1.7965 0.1833 0.5748 0.7969 0.1011 9.8303 0.7706 0.1582 7.5176 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