Gaussian 09 GINC-KIMIK2065 CBGUSER 000133114 EM64L-G09RevD.01 9-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 330.20599999999985 0 1 AuxInfo=1/0/N:20,21,22,23,16,15,11,12,17,18,14,19,13,10,7,6,5,8,9,2,3,4,1/E:(2,3)(5,6)(9,10)(18,19)(20,21)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,18.1,19.1/rA:40SOOOOO1O1O1O1NCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;s1;;;s1;s1;;s1s10;;s6s10;s7s12s13;s12;s12;s2s16;s3s15;s4s17s18;s10;s2;s3;s4;s11;s11;s15;s16;s20;s20;s20;s5;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26715.inp" -scrdir="/scratch/" chk=000133114.chk nprocshared=4 mem=3GB #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 000133114 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 32 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 3 4 4 5 6 7 10 10 10 11 11 12 12 12 13 15 15 16 16 17 18 20 20 20 21 21 21 22 22 22 23 23 23 5 8 9 11 17 21 18 22 19 23 31 13 14 11 13 20 24 25 14 15 16 14 18 26 17 27 19 19 28 29 30 32 33 34 35 36 37 38 39 40 1.6303 1.4485 1.4482 1.7864 1.3623 1.4262 1.3624 1.4262 1.3634 1.4257 0.9862 1.2254 1.2226 1.4609 1.3929 1.4608 1.0938 1.0953 1.4808 1.3818 1.3816 1.4953 1.3949 1.0865 1.3949 1.0853 1.395 1.3948 1.0895 1.0938 1.0944 1.0946 1.0935 1.0948 1.0947 1.0934 1.0944 1.0946 1.0935 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 9 17 18 19 1 11 11 13 1 1 1 10 10 24 14 14 15 6 6 10 7 7 12 12 12 18 12 12 17 2 2 16 3 3 15 4 4 17 10 10 10 28 28 29 2 2 2 32 32 33 3 3 3 35 35 36 4 4 4 38 38 39 1 1 1 1 1 1 2 3 4 5 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 8 9 11 9 11 11 21 22 23 31 13 20 20 10 24 25 24 25 25 15 16 16 10 14 14 12 13 13 18 26 26 17 27 27 16 19 19 15 19 19 17 18 18 28 29 30 29 30 30 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 108.6013 108.6021 96.9025 121.9953 108.7524 109.0758 117.0279 117.0213 116.9873 115.4872 121.5749 116.8501 121.5751 114.1156 108.6613 106.2221 110.0987 108.3732 109.2207 119.0222 119.0596 121.9181 127.6113 115.7562 116.6318 123.0905 116.3861 120.5075 119.0393 121.5641 119.3966 119.0414 122.4833 118.4753 119.3954 120.6038 120.0008 119.4181 120.5775 120.0043 119.971 120.0328 119.9961 114.3125 108.4014 108.4212 108.4649 108.0468 109.1021 110.6427 108.2635 110.4696 108.6581 110.0934 108.6503 110.496 108.2585 110.6306 108.6595 110.0877 108.645 110.6187 108.2425 110.621 108.6124 110.0612 108.6181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 11 5 5 5 8 8 8 9 9 9 21 21 17 17 17 22 22 18 18 18 23 23 19 19 19 13 13 13 20 20 20 11 11 20 20 11 11 11 13 13 13 15 15 16 16 14 14 16 16 14 14 15 15 6 6 10 10 12 12 26 26 12 12 27 27 2 2 16 16 3 3 15 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 11 11 11 11 11 11 11 11 11 17 17 21 21 21 18 18 22 22 22 19 19 23 23 23 11 11 11 11 11 11 13 13 13 13 20 20 20 20 20 20 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 19 31 31 31 10 24 25 10 24 25 10 24 25 16 19 32 33 34 15 19 35 36 37 17 18 38 39 40 1 24 25 1 24 25 6 14 6 14 28 29 30 28 29 30 7 13 7 13 18 26 18 26 17 27 17 27 7 12 7 12 3 19 3 19 2 19 2 19 4 18 4 18 4 17 4 17 -176.7118 -42.0315 70.8046 172.3555 -64.3753 53.0211 59.9958 -176.735 -59.3387 -75.1958 48.0734 165.4698 90.0118 -89.994 60.3898 179.3582 -61.784 -89.9587 89.9899 61.5861 -179.5325 -60.5901 -90.0011 89.9659 61.1062 179.9921 -61.1137 -88.3826 149.1305 29.7293 91.6099 -30.877 -150.2782 -0.0079 -179.6761 179.9999 0.3318 176.0507 -62.8466 55.4685 -3.9568 117.1459 -124.539 -1.5979 179.9061 178.5091 0.0131 -179.8992 0.0924 -0.0094 179.9822 179.9092 -0.1716 0.0194 179.9387 -89.9956 88.5978 89.7125 -91.6941 179.9498 0.0009 -0.042 -179.9909 179.9733 -0.0209 0.0508 -179.9434 -0.0143 -179.9813 179.9799 0.0129 0.082 -179.9511 -179.9697 -0.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 240 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 40 40 40 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= 79139 LenC2= 13134 LenP2D= 40593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.54D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00185 0.00320 0.00463 0.00910 0.01012 0.01152 0.01196 0.01269 0.01555 0.01617 0.01807 0.01949 0.02016 0.02181 0.02198 0.02210 0.02233 0.02282 0.02326 0.02442 0.02865 0.03125 0.03995 0.04597 0.04946 0.06779 0.07260 0.07352 0.07605 0.07837 0.09527 0.10027 0.10120 0.10244 0.10328 0.10723 0.10823 0.10904 0.11647 0.14421 0.15666 0.15884 0.15910 0.15964 0.15997 0.16008 0.16023 0.16036 0.16053 0.16064 0.16144 0.16264 0.16523 0.16875 0.17253 0.18567 0.22510 0.23078 0.23468 0.23704 0.23813 0.24567 0.24767 0.24912 0.24951 0.25035 0.25107 0.25146 0.25735 0.29176 0.31571 0.32415 0.32729 0.33319 0.33908 0.34187 0.34228 0.34278 0.34287 0.34293 0.34337 0.34375 0.34391 0.34423 0.34490 0.34547 0.34708 0.35069 0.35236 0.35421 0.35896 0.36753 0.40165 0.40644 0.41447 0.42249 0.42471 0.44307 0.45722 0.46110 0.47365 0.48427 0.49735 0.50187 0.51001 0.51649 0.53609 0.56888 0.64179 0.85539 0.90625 0.94051 0.94848 RFO step: Lambda=-1.24821550D-07. 1 2 3 0.00137906 0.00000218 0.00000000 0.00000190 0.00000012 0.00000012 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 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 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 3.55039 3.08902 3.07239 4.21421 2.64522 2.78839 2.65013 2.79676 2.62568 2.80161 1.89161 2.37085 2.40664 2.59763 2.72901 2.80966 2.06874 2.07183 2.77387 2.68243 2.68983 2.91321 2.65198 2.06612 2.65910 2.06742 2.71275 2.71175 2.07686 2.08749 2.08097 2.08767 2.07815 2.09042 2.09222 2.07923 2.08229 2.07739 2.07980 2.08680 1.91051 1.87499 1.65807 2.04183 1.85367 2.08250 2.04911 2.05229 2.10590 1.87856 2.05311 2.10016 2.10814 1.84891 1.70626 1.66685 2.04932 2.01980 2.06771 2.07482 2.10924 2.09775 2.10869 2.13331 2.03626 2.18621 2.03123 2.06458 2.09792 2.10018 2.08485 2.09344 2.09372 2.09505 2.15833 2.02620 2.09858 2.04664 2.13349 2.09938 2.17959 2.02627 2.07673 1.91326 1.92249 1.90245 1.91718 1.90696 1.90131 1.94843 1.82680 1.93184 1.92832 1.90486 1.92278 1.92134 1.82891 1.93792 1.91683 1.92520 1.93159 1.93349 1.81692 1.92394 1.94524 1.91833 1.92398 -1.54259 0.69113 2.83552 2.32547 -1.83747 0.25287 0.37162 2.49186 -1.70099 -1.98197 0.13827 2.22861 -0.05106 3.10426 1.02329 3.10962 -1.10238 -2.19761 1.03586 1.06614 3.12628 -1.07092 -0.64870 2.53083 1.30881 -2.88149 -0.81835 -1.49388 2.90718 0.32783 1.42676 -0.45537 -3.03472 -0.13854 3.10718 -3.05812 0.18761 2.45541 -1.71626 0.36890 -0.91416 1.19735 -3.00068 0.07901 -3.00863 -3.00635 0.18920 -3.11732 0.04799 -0.03158 3.13372 3.09590 0.00181 0.01128 -3.08281 -1.93423 1.15819 1.10164 -2.08912 -3.05599 -0.00439 0.06210 3.11370 -3.08265 0.04467 0.01140 3.13872 -0.05383 3.04881 3.10099 -0.07955 -0.07081 3.10636 -3.11781 0.05936 -0.00016 0.00010 -0.00002 0.00007 0.00000 -0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00004 0.00000 -0.00004 0.00004 -0.00002 0.00003 -0.00003 0.00000 -0.00003 -0.00001 0.00004 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 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-0.00004 -0.00009 -0.00390 -0.00455 -0.00294 -0.00098 -0.00087 -0.00085 -0.00115 -0.00103 -0.00102 -0.00096 -0.00084 -0.00083 -0.00046 -0.00040 0.00040 0.00049 0.00045 -0.00035 -0.00036 0.00119 0.00119 0.00120 -0.00206 -0.00196 0.00092 0.00091 0.00092 0.00040 0.00065 -0.00037 0.00086 0.00112 0.00009 -0.00013 0.00034 -0.00064 -0.00016 -0.00426 -0.00444 -0.00456 -0.00377 -0.00396 -0.00407 0.00025 0.00036 0.00040 0.00050 0.00012 0.00011 -0.00003 -0.00004 -0.00016 0.00007 -0.00002 0.00021 0.00029 0.00020 -0.00022 -0.00031 0.00004 0.00006 0.00006 0.00007 0.00009 0.00003 -0.00014 -0.00020 0.00004 -0.00006 0.00010 0.00000 -0.00014 -0.00003 -0.00015 -0.00004 3.55023 3.08943 3.07246 4.21632 2.64508 2.78829 2.65012 2.79677 2.62578 2.80144 1.89164 2.37074 2.40666 2.59730 2.72930 2.80963 2.06870 2.07182 2.77381 2.68241 2.68987 2.91319 2.65204 2.06612 2.65908 2.06744 2.71274 2.71162 2.07690 2.08745 2.08094 2.08766 2.07816 2.09042 2.09221 2.07922 2.08229 2.07741 2.07981 2.08682 1.91067 1.87424 1.65875 2.04164 1.85250 2.08391 2.04911 2.05231 2.10559 1.87807 2.05310 2.10036 2.10804 1.84836 1.70623 1.66641 2.04961 2.01997 2.06782 2.07487 2.10912 2.09781 2.10865 2.13362 2.03596 2.18626 2.03103 2.06472 2.09789 2.10023 2.08483 2.09338 2.09371 2.09511 2.15839 2.02615 2.09856 2.04661 2.13356 2.09934 2.17927 2.02649 2.07682 1.91334 1.92240 1.90246 1.91704 1.90716 1.90126 1.94837 1.82685 1.93189 1.92840 1.90482 1.92270 1.92128 1.82893 1.93793 1.91685 1.92522 1.93159 1.93347 1.81707 1.92403 1.94517 1.91828 1.92389 -1.54649 0.68658 2.83258 2.32449 -1.83834 0.25201 0.37047 2.49082 -1.70200 -1.98292 0.13743 2.22779 -0.05152 3.10386 1.02369 3.11011 -1.10192 -2.19796 1.03550 1.06734 3.12746 -1.06972 -0.65076 2.52888 1.30973 -2.88058 -0.81743 -1.49348 2.90784 0.32746 1.42762 -0.45425 -3.03463 -0.13868 3.10752 -3.05875 0.18744 2.45115 -1.72071 0.36434 -0.91794 1.19339 -3.00475 0.07926 -3.00827 -3.00595 0.18970 -3.11720 0.04809 -0.03161 3.13368 3.09573 0.00188 0.01126 -3.08259 -1.93394 1.15839 1.10142 -2.08943 -3.05595 -0.00433 0.06215 3.11377 -3.08256 0.04470 0.01126 3.13852 -0.05378 3.04875 3.10109 -0.07956 -0.07095 3.10633 -3.11796 0.05932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000019 0.006250 0.001379 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.829845e-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 1 1 1 1 2 2 3 3 4 4 5 6 7 10 10 10 11 11 12 12 12 13 15 15 16 16 17 18 20 20 20 21 21 21 22 22 22 23 23 23 5 8 9 11 17 21 18 22 19 23 31 13 14 11 13 20 24 25 14 15 16 14 18 26 17 27 19 19 28 29 30 32 33 34 35 36 37 38 39 40 1.8788 1.6346 1.6258 2.2301 1.3998 1.4756 1.4024 1.48 1.3894 1.4825 1.001 1.2546 1.2735 1.3746 1.4441 1.4868 1.0947 1.0964 1.4679 1.4195 1.4234 1.5416 1.4034 1.0933 1.4071 1.094 1.4355 1.435 1.099 1.1047 1.1012 1.1047 1.0997 1.1062 1.1072 1.1003 1.1019 1.0993 1.1006 1.1043 -DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 8 8 9 17 18 19 1 11 11 13 1 1 1 10 10 24 14 14 15 6 6 10 7 7 12 12 12 18 12 12 17 2 2 16 3 3 15 4 4 17 10 10 10 28 28 29 2 2 2 32 32 33 3 3 3 35 35 36 4 4 4 38 38 39 1 1 1 1 1 1 2 3 4 5 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 8 9 11 9 11 11 21 22 23 31 13 20 20 10 24 25 24 25 25 15 16 16 10 14 14 12 13 13 18 26 26 17 27 27 16 19 19 15 19 19 17 18 18 28 29 30 29 30 30 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 109.4639 107.429 95.0002 116.9885 106.2074 119.3185 117.4056 117.5877 120.6592 107.6335 117.6344 120.3302 120.7873 105.9349 97.7615 95.5036 117.4174 115.7258 118.4712 118.8785 120.8503 120.1924 120.8193 122.2296 116.6691 125.2606 116.3808 118.2917 120.2019 120.3313 119.453 119.945 119.9614 120.0375 123.663 116.0926 120.2397 117.2636 122.2401 120.2857 124.8811 116.0965 118.9877 109.6215 110.1505 109.0023 109.8464 109.2608 108.9372 111.6371 104.6678 110.686 110.4848 109.1407 110.1674 110.0846 104.7891 111.0344 109.8265 110.3058 110.6717 110.7806 104.102 110.2337 111.454 109.912 110.236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 11 5 5 5 8 8 8 9 9 9 21 21 17 17 17 22 22 18 18 18 23 23 19 19 19 13 13 13 20 20 20 11 11 20 20 11 11 11 13 13 13 15 15 16 16 14 14 16 16 14 14 15 15 6 6 10 10 12 12 26 26 12 12 27 27 2 2 16 16 3 3 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 5 11 11 11 11 11 11 11 11 11 17 17 21 21 21 18 18 22 22 22 19 19 23 23 23 11 11 11 11 11 11 13 13 13 13 20 20 20 20 20 20 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 31 31 31 10 24 25 10 24 25 10 24 25 16 19 32 33 34 15 19 35 36 37 17 18 38 39 40 1 24 25 1 24 25 6 14 6 14 28 29 30 28 29 30 7 13 7 13 18 26 18 26 17 27 17 27 7 12 7 12 3 19 3 19 2 19 2 19 4 18 4 18 4 17 4 -88.3841 39.5989 162.4634 133.2397 -105.2795 14.4883 21.292 142.7728 -97.4594 -113.5584 7.9225 127.6902 -2.9256 177.8609 58.6302 178.1681 -63.1616 -125.9139 59.3503 61.0856 179.1224 -61.3595 -37.1676 145.0061 74.9894 -165.0972 -46.8881 -85.5928 166.5692 18.7831 81.7473 -26.0907 -173.8769 -7.9379 178.0283 -175.2172 10.749 140.6848 -98.3345 21.1364 -52.3777 68.603 -171.9261 4.5269 -172.382 -172.251 10.8402 -178.6092 2.7494 -1.8095 179.549 177.3818 0.1039 0.6461 -176.6317 -110.8232 66.3596 63.1195 -119.6978 -175.0955 -0.2515 3.5579 178.4019 -176.6227 2.5597 0.653 179.8354 -3.0842 174.6841 177.6736 -4.5582 -4.0569 177.9816 -178.6375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.20599999999985 AuxInfo=1/0/N:20,21,22,23,16,15,11,12,17,18,14,19,13,10,7,6,5,8,9,2,3,4,1/E:(2,3)(5,6)(9,10)(18,19)(20,21)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,18.1,19.1/rA:40SOOOOO1O1O1O1NCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;s1;;;s1;s1;;s1s10;;s6s10;s7s12s13;s12;s12;s2s16;s3s15;s4s17s18;s10;s2;s3;s4;s11;s11;s15;s16;s20;s20;s20;s5;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.659172 0.000000 8.676960 4.789617 0.000000 7.994089 2.769656 2.770284 0.000000 1.630288 7.161718 10.246826 9.579031 0.000000 3.749219 5.375086 6.765245 6.933358 4.678961 0.000000 5.732899 5.960702 5.071581 6.357837 6.911502 3.004673 0.000000 1.448503 4.810663 8.195030 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7.817920 5.543207 5.138207 5.466970 8.157296 6.237730 7.241648 2.841154 5.234529 4.308676 2.461678 2.464825 1.435525 1.434998 0.000000 3.598616 6.424896 7.155320 7.691691 5.116360 3.694021 3.090851 3.653714 4.343254 1.486808 2.482796 3.910444 2.548362 2.909454 4.909191 4.350887 5.596788 6.049366 6.372939 0.000000 4.739872 1.475553 6.204452 4.322857 5.136411 4.920971 6.455024 3.235390 5.751996 5.662979 5.991762 4.285926 5.017086 5.204646 5.136145 2.863020 2.457253 4.929642 3.754909 6.201957 0.000000 9.500595 5.354695 1.479980 2.929755 10.599508 7.928628 6.231033 8.066371 10.522355 8.201546 9.435071 4.786699 7.343091 5.987124 3.557070 5.152903 4.467558 2.465642 3.116383 7.904005 6.748419 0.000000 8.500561 2.802997 4.126140 1.482549 9.026826 7.341200 7.542919 6.910276 9.597056 8.348079 9.154294 5.180401 7.311539 6.625299 4.885405 4.427474 3.069059 3.699984 2.495868 8.626923 4.133193 4.287845 0.000000 2.613623 7.591012 9.342532 9.477697 3.494230 3.799761 5.013756 3.792670 3.196029 2.115141 1.094730 5.722309 3.390378 4.650976 6.991723 5.777990 7.076025 8.102961 8.165227 2.695463 6.873035 10.225716 10.115716 0.000000 2.577632 6.776490 8.756730 8.741498 2.642661 2.349789 4.696002 3.448465 3.859719 2.097590 1.096364 5.057667 2.563536 4.089835 6.415007 4.985134 6.290261 7.475278 7.439070 3.451058 6.014388 9.809062 9.207975 1.882759 0.000000 7.261189 5.328903 2.601003 4.557331 8.280021 4.907207 2.599177 6.232361 8.500901 5.160342 6.472872 2.185822 4.226836 2.702733 1.093344 3.456665 3.933044 2.161888 3.449756 5.060287 6.205727 3.760076 5.808238 7.260639 6.786722 0.000000 3.659977 2.739398 5.334882 4.668142 4.407250 2.716019 4.008071 2.315836 5.041472 3.380474 4.028958 2.185950 2.552208 2.740352 3.453604 1.094029 2.172125 3.935029 3.457520 4.022494 2.520350 6.218447 5.131173 5.007076 4.144042 4.359089 0.000000 4.645388 6.798913 6.742921 7.676780 6.067729 3.999545 2.405856 4.566451 5.442114 2.125065 3.298857 3.784306 2.788737 2.665116 4.542351 4.561524 5.791492 5.782853 6.348546 1.099029 6.785580 7.518704 8.734933 3.529568 4.142029 4.466708 4.470969 0.000000 3.474268 5.714047 6.717725 7.014329 5.177788 4.049492 3.482748 3.161479 4.114128 2.135986 3.066124 3.657046 2.910294 3.057354 4.618190 3.886315 4.976660 5.579202 5.765528 1.104654 5.536479 7.320326 7.951494 3.356061 4.020605 4.928438 3.600794 1.803459 0.000000 3.703865 7.337725 8.214428 8.719580 5.241369 4.465603 4.047045 4.146955 4.092061 2.118834 2.576134 5.008899 3.443967 3.978763 5.997337 5.379064 6.603661 7.125627 7.422268 1.101202 6.990791 8.906999 9.635933 2.314749 3.639848 6.108254 4.951254 1.794146 1.795120 0.000000 2.381433 6.590469 10.313732 9.278159 1.000995 4.853474 7.612728 3.261498 2.856457 4.927580 3.941352 6.916173 5.255389 6.613929 8.312393 6.072930 6.864570 8.912996 8.285442 5.887657 5.253359 11.130000 9.291497 4.279266 3.628610 9.047155 4.979160 6.886171 5.831082 5.959544 0.000000 3.864104 2.144728 6.457766 4.861969 4.556428 4.662123 6.102938 2.307400 4.764007 4.971922 5.262235 4.146730 4.573656 4.874683 5.133440 2.800283 2.767129 5.126908 4.123825 5.390639 1.104749 6.962322 4.934344 6.054731 5.432796 6.151847 2.239457 6.069852 4.664382 6.097983 4.681883 0.000000 5.409495 2.051436 6.940724 4.736131 5.675523 5.943474 7.547632 3.992340 6.232492 6.662804 6.890260 5.350559 6.084841 6.301007 6.113384 3.932522 3.327286 5.751857 4.457029 7.172398 1.099708 7.343149 4.268290 7.720930 6.893702 7.197175 3.612868 7.802364 6.455848 7.902041 5.609083 1.811121 0.000000 4.597458 2.134041 6.465409 4.790519 4.649346 4.309440 6.296083 3.279969 5.805080 5.446740 5.671155 4.252406 4.664830 5.027996 5.221732 2.888834 2.785186 5.168202 4.108647 6.232151 1.106205 7.211974 4.527666 6.625363 5.502644 6.251449 2.387346 6.808752 5.741035 7.031290 4.838391 1.801547 1.808828 0.000000 9.211636 5.556954 2.131084 3.514030 10.470442 7.932363 6.001042 7.828073 10.115557 7.883472 9.142460 4.747882 7.195522 5.830785 3.591119 5.182348 4.644322 2.770310 3.477086 7.399435 6.861752 1.107153 4.946939 9.846449 9.631037 3.721639 6.195633 6.995746 6.767463 8.341401 11.000205 6.903373 7.485173 7.411902 0.000000 10.522343 6.371604 2.057252 3.796760 11.599427 8.755152 6.875026 9.115192 11.568240 9.076831 10.341893 5.650106 8.186786 6.770601 4.323605 6.130020 5.479213 3.336223 4.091574 8.767986 7.783057 1.100279 5.023018 11.129611 10.697994 4.316494 7.211697 8.291759 8.247083 9.767330 12.157372 8.035907 8.366072 8.199631 1.806307 0.000000 9.549209 4.883486 2.138973 2.257833 10.586666 8.199287 6.889848 8.027861 10.537194 8.569209 9.724453 5.134241 7.696881 6.464774 4.082969 5.200793 4.253508 2.784337 2.897434 8.339696 6.330126 1.101902 3.480376 10.543837 10.066367 4.519082 6.223963 8.083993 7.665314 9.341490 11.033723 6.642870 6.785713 6.871427 1.812930 1.811295 0.000000 8.057251 2.319172 4.913673 2.136090 8.576365 7.373880 7.849621 6.452488 9.040906 8.266204 8.964408 5.424507 7.347186 6.831023 5.358736 4.441165 3.058427 4.289001 2.917299 8.540682 3.493355 4.992343 1.099305 9.889789 9.039928 6.361914 4.965404 8.778187 7.790618 9.490294 8.738149 4.303978 3.418212 4.051038 5.479248 5.826350 4.147087 0.000000 9.581010 3.864441 4.435847 2.050448 10.121519 8.389450 8.406824 7.980701 10.644921 9.382883 10.226007 6.107990 8.339732 7.566096 5.635919 5.464148 4.110662 4.336535 3.328889 9.602882 5.177738 4.347073 1.100581 11.180786 10.292370 6.464831 6.211319 9.657353 8.910350 10.616968 10.369394 5.972785 5.207552 5.594869 5.105659 4.904011 3.412985 1.817906 0.000000 8.407107 2.938010 4.334806 2.133031 8.738337 6.906529 7.382553 6.887404 9.627377 8.196837 8.949219 5.063617 7.044958 6.444139 4.867353 4.320085 3.117863 3.834725 2.725745 8.651030 4.106221 4.816580 1.104286 9.963821 8.878160 5.777500 4.971207 8.756647 8.087052 9.680884 9.040110 5.018745 4.318843 4.225090 5.557971 5.489152 4.170730 1.804108 1.808724 0.000000 0.3845878 0.1333657 0.1091360 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= 265 265 265 265 265 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 79139 LenC2= 13043 LenP2D= 40144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.22D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 265 265 265 265 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1557.64768746012 -1557.32162595227 0.326061507858 -1558.07574665130 -0.754120699035 -1558.09265947026 -0.016912818958 -1558.32006798699 -0.227408516735 -1558.36164861876 -0.041580631766 -1558.36810321740 -0.006454598637 -1558.36884290281 -0.000739685408 -1558.36902507713 -0.000182174327 -1558.36903740566 -0.000012328523 -1558.36908959786 -0.000052192200 -1558.36909045271 -0.000000854854 -1558.36909036470 0.000000088005 -1558.36909194835 -0.000001583646 -1558.36909206445 -0.000000116102 -1558.36909207551 -0.000000011059 -1558.36909207603 -0.000000000516 -1558.36909207608 -0.000000000056 -1558.36909207614 -0.000000000053 -1558.36909208 19 1.555162145793e+03 -8.160517732621e+03 2.798527583490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. 3.02084109e-01 2.24237260e-01 2.63211885e+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 16 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027987571 0.084467656 -0.010446836 -0.004591887 -0.021967620 -0.029865474 -0.028426671 0.009035410 -0.023401298 -0.009966857 -0.014085879 0.032845728 0.088292772 -0.008967944 -0.029564554 0.028842745 -0.008428696 -0.048977535 -0.009532328 0.069208556 0.003732533 -0.084234748 -0.059538421 -0.131668325 -0.030330434 -0.071121178 0.168144629 0.007333011 -0.004325815 -0.004554332 -0.020030338 0.067754615 -0.007601794 0.029665596 0.016251948 -0.008696312 -0.007860825 -0.008973605 0.031494943 -0.010360150 -0.037056346 0.010001372 -0.018438462 0.009392741 0.004997520 0.003269863 -0.020157435 0.000827089 0.015855896 0.009810570 0.002847498 0.017073805 0.013913508 0.002919144 -0.004121879 -0.003903899 -0.006318338 0.006876844 -0.006089727 0.009860660 0.002243219 -0.009995808 0.014204981 -0.006312564 0.000386015 0.015714284 -0.010641359 -0.004963210 -0.017543982 0.003257681 -0.001084484 0.005433608 0.002411258 -0.001677218 -0.006089548 0.001315399 0.005655891 -0.000659225 0.006139053 -0.002681216 -0.003030088 -0.004397963 0.002393811 -0.004704301 -0.001571411 -0.004937290 0.007858576 0.002471180 0.005093937 0.006500951 0.004720054 -0.003232700 0.004175692 -0.005624970 0.000592361 0.007184902 0.000363664 -0.003722237 -0.003869455 0.007613051 0.002333833 0.005574177 0.005752882 0.005093224 0.006294144 -0.004478508 0.002012398 -0.002685125 0.000463412 -0.007106917 0.005757278 0.004739378 -0.003233593 -0.006330109 -0.002740500 -0.002939177 0.004070196 -0.003026479 0.006793941 -0.004433276 0.168144629 0.029515364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1558.50122969827 -1558.50124310111 -0.000013402836 -1558.50122935162 0.000013749482 -1558.50124331621 -0.000013964588 -1558.50124407131 -0.000000755101 -1558.50124410710 -0.000000035785 -1558.50124411695 -0.000000009848 -1558.50124411782 -0.000000000874 -1558.50124411799 -0.000000000174 -1558.50124411798 0.000000000015 -1558.50124412 10 1.552277433992e+03 -8.049922089591e+03 2.746082511167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.286731 -18.808332 -18.804708 -18.796148 -18.793727 -18.784501 -18.781122 -18.780791 -18.778167 -14.104436 -10.047387 -10.012376 -10.012076 -9.988026 -9.983367 -9.975447 -9.964010 -9.953159 -9.947874 -9.939694 -9.934238 -9.921372 -9.916679 -7.878196 -5.898323 -5.897682 -5.893438 -1.010541 -0.991679 -0.984899 -0.973228 -0.967552 -0.955261 -0.922762 -0.909612 -0.887959 -0.794434 -0.725203 -0.714516 -0.699765 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22.522127 22.526276 22.537956 22.572678 22.621910 22.675551 22.718094 22.786837 31.419666 41.354555 41.392196 41.447030 41.513704 41.533606 41.540262 41.548715 41.569817 191.386933 121.097978 29.116711 29.116500 29.119784 29.116506 29.117322 29.119005 29.119327 29.116964 22.045955 15.954867 15.953996 15.955709 15.955364 15.955334 15.955641 15.956828 15.958525 15.957828 15.958534 15.952838 15.951843 15.952919 18.406113 17.468732 17.473561 17.478141 2.435547 2.451235 2.594663 2.585065 2.659520 2.604469 2.155231 2.769001 2.878555 1.624163 1.693928 1.677781 1.756435 1.706949 1.650076 1.770714 1.873361 2.322303 1.935713 1.688066 1.667221 1.506320 1.482381 1.583719 1.674007 1.556563 1.702564 1.878857 1.746812 1.732392 1.577465 1.254361 1.666158 1.726683 1.572400 1.791092 1.395236 1.491679 1.422969 1.450175 1.659053 1.577948 1.533204 1.740624 1.614681 2.001028 1.421368 1.526869 1.941176 1.714827 1.956698 2.078708 1.819738 2.154407 2.347482 2.311690 2.191424 2.314141 2.280850 2.272435 2.316668 2.467932 1.821254 2.029863 2.618799 2.131338 2.939564 2.303919 1.783725 2.799110 2.095137 2.717833 2.085070 1.733738 1.678896 1.610795 2.047873 1.358526 1.987872 1.719736 1.686144 1.574947 1.563230 1.488097 1.370754 1.189425 1.475457 1.684688 1.570623 1.420188 1.424247 1.323440 1.276227 1.291788 1.611858 1.418800 1.199605 1.445134 1.819575 1.468225 2.367096 1.454551 1.389419 1.477014 1.329950 1.573713 2.294653 1.618800 1.613514 2.113278 1.563228 1.754066 1.544138 2.171967 1.998945 1.645256 2.150421 1.777586 1.887519 1.861846 1.894648 1.677553 2.095255 1.877789 2.118117 2.010256 1.846880 2.112380 2.442994 2.151917 2.215658 1.889135 2.286344 2.277027 2.138488 2.224882 2.232343 2.569389 2.338403 2.149865 2.351493 1.847809 2.408478 2.425195 2.562006 2.642683 2.217169 2.523636 3.058550 2.308356 2.310749 2.479129 2.224212 2.126369 2.493099 2.529709 2.666478 2.538735 2.756632 2.540228 2.607832 2.632715 2.698790 2.632708 2.774799 2.679407 2.795637 2.850821 2.582610 2.797363 2.880789 2.675765 2.952256 2.788703 2.784211 2.806317 2.777695 2.853344 2.906656 2.874910 2.799925 2.615289 2.593290 2.723803 2.839044 2.835283 2.649745 2.759696 2.778269 2.599764 2.700275 2.777783 2.688086 2.770264 2.772921 2.796881 2.827422 2.863549 2.993032 2.845966 2.907683 2.913559 2.996494 2.900393 2.920632 3.088216 4.419583 3.072802 3.642117 3.574363 3.871022 3.473854 4.766877 5.113000 5.269658 5.336692 5.390257 5.424335 13.815719 13.854343 13.879425 29.612259 57.409649 57.398097 57.406911 57.393479 57.392822 57.392112 57.390317 57.400884 57.407305 57.403757 57.389399 57.401259 57.385005 80.073224 105.861511 105.857199 105.853663 105.843041 105.842887 105.841791 105.841436 105.840356 495.117467 1.552277433992D+03 PT19305.700S Sun Jul 9 05:07:14 2017 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 S O O O O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.258604 -0.268678 -0.269369 -0.252949 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124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74122 1.22710 0.98036 1.00404 1.18904 0.58096 1.79425 1.79945 1.79332 0.20915 0.21023 0.21012 0.66627 0.71226 0.64279 0.27798 0.58517 0.38109 1.13231 0.85939 0.94101 0.90938 1.11319 1.01178 1.30820 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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 S O O O O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.995199 -0.298642 -0.285824 -0.281317 -0.589487 -0.183543 -0.214806 -0.582963 -0.542671 -0.033755 -0.538454 0.439489 0.161780 -0.025350 -0.560995 -0.470305 0.287715 0.259874 0.053977 -0.608135 -0.555625 -0.521304 -0.496673 0.292712 0.343491 0.298893 0.302574 0.295906 0.272476 0.236620 0.372775 0.284994 0.232754 0.231568 0.214309 0.233128 0.260401 0.261732 0.230659 0.226821 0.00000 -2.98921084e-01 -5.85612208e-01 6.03303684e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7598 -1.4885 1.5334 2.2681 -126.6233 -138.7049 -148.4031 17.6198 -3.1825 17.2409 11.2871 -0.7945 -10.4927 17.6198 -3.1825 17.2409 -124.2535 -88.4818 -102.4734 -10.2024 26.9994 -35.5232 -62.8860 30.0688 -43.6932 19.8899 -8164.5709 -2737.9354 -830.2907 450.3860 -544.4389 73.3079 13.8015 -301.9680 15.0393 -1700.9563 -1706.4193 -606.1161 269.6480 -112.0663 144.5517 0 -1558.5012441 8.844E-9 3.175E-5 8.391706,-0.5906584,-7.8010476,13.0999263,-2.3661168,12.8182013 C01 [X(C13H17N1O8S1)] -0.2989211 -0.5856122 0.6033037 @ 0.000176691 -0.000098083 -0.000110348 0.000003485 -0.000016905 -0.000009108 0.000034244 -0.000000400 0.000018787 -0.000020549 -0.000052279 0.000027270 -0.000060516 0.000048730 0.000137561 0.000011312 0.000009119 0.000018387 -0.000000881 0.000002615 0.000001508 -0.000100053 0.000000452 0.000008365 -0.000020557 -0.000022197 -0.000024226 0.000002764 -0.000007391 0.000020377 -0.000016697 0.000088216 -0.000008614 0.000000509 0.000020978 -0.000009537 -0.000009913 -0.000022813 -0.000043464 -0.000002722 0.000004481 0.000027252 0.000007880 0.000005618 -0.000002250 -0.000006887 -0.000025367 -0.000002824 -0.000002864 0.000022176 0.000005795 -0.000037716 -0.000023345 -0.000020170 0.000047070 0.000046037 -0.000009203 0.000011714 -0.000002322 0.000008590 0.000003658 0.000027057 0.000005325 -0.000020152 -0.000002667 -0.000005748 0.000005319 0.000037267 -0.000018661 -0.000003356 -0.000004203 0.000001319 -0.000006318 -0.000003194 -0.000000513 0.000001906 0.000001069 0.000005514 0.000003283 -0.000001152 0.000003314 0.000001848 -0.000008846 0.000008930 -0.000000919 -0.000003926 0.000001583 -0.000000742 -0.000000698 0.000002560 0.000009018 -0.000002446 0.000003381 -0.000010601 0.000003845 -0.000002544 -0.000002785 -0.000005337 -0.000016452 -0.000008052 -0.000008552 -0.000006638 0.000000254 -0.000000930 -0.000000364 0.000003941 -0.000001779 -0.000002221 0.000004537 0.000001507 0.000001699 -0.000001320 -0.000002203 -0.000002250 -0.000000768 0.000002522 -0.000009911 0.000004933 -0.000004650 -0.000002470 330.20599999999985 AuxInfo=1/0/N:11,20,21,22,23,16,15,12,17,18,14,19,13,10,7,6,2,3,4;5,8,9,1/E:(3,4)(6,7)(9,10)(17,18);(2,3)/CRV:1.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1;2.1,3.1,4.3/rA:40S3OOOOO1O1O1O1NC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;s1;;;s1;s1;;s10;;s6s10;s7s12s13;s12;s12;s2s16;s3s15;s4s17s18;s10;s2;s3;s4;s11;s11;s15;s16;s20;s20;s20;s5;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000133114 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H17NO8S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.20599999999985 0 1 AuxInfo=1/0/N:11,20,21,22,23,16,15,12,17,18,14,19,13,10,7,6,2,3,4;5,8,9,1/E:(3,4)(6,7)(9,10)(17,18);(2,3)/CRV:1.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1;2.1,3.1,4.3/rA:40S3OOOOO1O1O1O1NC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;s1;;;s1;s1;;s10;;s6s10;s7s12s13;s12;s12;s2s16;s3s15;s4s17s18;s10;s2;s3;s4;s11;s11;s15;s16;s20;s20;s20;s5;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28266.inp" -scrdir="/scratch/" chk=000133114-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 000133114 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 32 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000162 0.000050 0.128465 0.027214 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.231003e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2193.0608996513 272 632 272 91 91 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 40 40 40 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 0 330.20599999999985 AuxInfo=1/0/N:11,20,21,22,23,16,15,12,17,18,14,19,13,10,7,6,2,3,4;5,8,9,1/E:(3,4)(6,7)(9,10)(17,18);(2,3)/CRV:1.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1;2.1,3.1,4.3/rA:40S3OOOOO1O1O1O1NC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;s1;;;s1;s1;;s10;;s6s10;s7s12s13;s12;s12;s2s16;s3s15;s4s17s18;s10;s2;s3;s4;s11;s11;s15;s16;s20;s20;s20;s5;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.754909 0.000000 8.748218 4.889491 0.000000 8.128299 2.848923 2.796330 0.000000 1.878786 6.353145 9.708165 8.904398 0.000000 3.743731 5.298983 6.736070 6.854157 3.931309 0.000000 5.718183 6.145349 5.132102 6.482267 6.718810 3.316365 0.000000 1.634641 4.155592 7.385078 6.546148 2.872033 3.523121 5.225981 0.000000 1.625841 6.813263 9.927283 9.218278 2.828965 5.329826 6.955514 2.779851 0.000000 2.923343 6.057516 7.258159 7.594057 4.039707 2.348622 3.037983 3.119455 4.103509 0.000000 2.230065 6.675282 8.487321 8.559575 3.038649 2.732700 4.337257 3.111300 3.341756 1.374605 0.000000 5.257254 3.757695 3.704486 4.227634 6.194715 3.184978 2.436170 4.142190 6.588334 3.648950 4.809258 0.000000 3.587688 5.240204 6.250706 6.606089 4.349302 1.254601 2.396490 3.274295 5.038078 1.444128 2.411750 2.583840 0.000000 4.813986 4.986825 4.880192 5.694355 5.766630 2.452253 1.273536 4.127188 6.156817 2.541758 3.798313 1.467871 1.541608 0.000000 6.626438 4.235944 2.395665 3.692302 7.609104 4.479669 2.897143 5.448110 7.886009 4.889895 6.132789 1.419479 3.879468 2.486391 0.000000 4.667419 2.474488 4.241248 3.765955 5.491129 3.253546 3.700725 3.293303 5.990749 3.924837 4.815226 1.423395 2.941656 2.514664 2.464385 0.000000 5.670748 1.399792 3.774702 2.504517 6.431857 4.562832 4.879485 4.127592 6.866264 5.291670 6.134041 2.450648 4.347485 3.798739 2.839702 1.407137 0.000000 7.376316 3.720522 1.402388 2.396647 8.317930 5.500091 4.298270 5.999577 8.582076 6.046113 7.218540 2.447153 5.028903 3.778053 1.403368 2.841590 2.473169 0.000000 6.987915 2.405774 2.484559 1.389448 7.817920 5.543207 5.138206 5.466970 8.157296 6.237730 7.241647 2.841153 5.234530 4.308675 2.461677 2.464825 1.435525 1.434997 0.000000 3.598616 6.424896 7.155320 7.691691 5.116361 3.694020 3.090851 3.653714 4.343255 1.486808 2.482796 3.910443 2.548362 2.909454 4.909191 4.350887 5.596788 6.049366 6.372939 0.000000 4.739872 1.475554 6.204453 4.322857 5.136411 4.920971 6.455024 3.235390 5.751995 5.662980 5.991762 4.285926 5.017086 5.204647 5.136145 2.863021 2.457253 4.929643 3.754910 6.201958 0.000000 9.500595 5.354695 1.479980 2.929755 10.599508 7.928628 6.231033 8.066371 10.522355 8.201545 9.435071 4.786700 7.343091 5.987124 3.557070 5.152902 4.467558 2.465642 3.116383 7.904005 6.748419 0.000000 8.500561 2.802997 4.126140 1.482550 9.026826 7.341200 7.542919 6.910276 9.597056 8.348079 9.154294 5.180401 7.311540 6.625299 4.885406 4.427474 3.069059 3.699985 2.495869 8.626924 4.133193 4.287845 0.000000 2.613623 7.591012 9.342532 9.477697 3.494231 3.799761 5.013755 3.792671 3.196029 2.115141 1.094730 5.722308 3.390377 4.650977 6.991722 5.777990 7.076025 8.102961 8.165226 2.695463 6.873035 10.225715 10.115716 0.000000 2.577631 6.776490 8.756731 8.741498 2.642661 2.349789 4.696002 3.448465 3.859719 2.097590 1.096364 5.057666 2.563536 4.089836 6.415007 4.985135 6.290262 7.475278 7.439070 3.451058 6.014388 9.809062 9.207975 1.882759 0.000000 7.261189 5.328903 2.601003 4.557330 8.280021 4.907207 2.599177 6.232361 8.500901 5.160343 6.472872 2.185823 4.226837 2.702733 1.093344 3.456665 3.933044 2.161888 3.449756 5.060287 6.205727 3.760076 5.808239 7.260639 6.786723 0.000000 3.659976 2.739398 5.334883 4.668143 4.407250 2.716018 4.008070 2.315836 5.041471 3.380474 4.028957 2.185949 2.552208 2.740352 3.453604 1.094030 2.172126 3.935029 3.457520 4.022494 2.520350 6.218447 5.131174 5.007075 4.144042 4.359089 0.000000 4.645388 6.798913 6.742921 7.676780 6.067730 3.999545 2.405856 4.566452 5.442115 2.125066 3.298857 3.784306 2.788737 2.665115 4.542351 4.561524 5.791492 5.782853 6.348546 1.099029 6.785581 7.518703 8.734934 3.529568 4.142030 4.466708 4.470969 0.000000 3.474267 5.714047 6.717726 7.014330 5.177788 4.049491 3.482748 3.161479 4.114128 2.135986 3.066124 3.657046 2.910294 3.057354 4.618190 3.886315 4.976661 5.579202 5.765528 1.104654 5.536479 7.320326 7.951495 3.356060 4.020605 4.928438 3.600794 1.803459 0.000000 3.703865 7.337725 8.214428 8.719580 5.241370 4.465603 4.047045 4.146955 4.092061 2.118834 2.576134 5.008899 3.443967 3.978763 5.997337 5.379064 6.603661 7.125627 7.422268 1.101202 6.990791 8.906999 9.635934 2.314749 3.639848 6.108254 4.951253 1.794146 1.795120 0.000000 2.381433 6.590469 10.313732 9.278159 1.000994 4.853474 7.612728 3.261498 2.856456 4.927580 3.941353 6.916172 5.255389 6.613929 8.312392 6.072930 6.864570 8.912996 8.285442 5.887657 5.253359 11.130000 9.291497 4.279266 3.628610 9.047155 4.979160 6.886171 5.831081 5.959544 0.000000 3.864104 2.144729 6.457767 4.861969 4.556428 4.662123 6.102937 2.307400 4.764007 4.971922 5.262235 4.146730 4.573655 4.874683 5.133439 2.800283 2.767129 5.126908 4.123825 5.390639 1.104748 6.962322 4.934345 6.054730 5.432795 6.151847 2.239457 6.069852 4.664382 6.097982 4.681882 0.000000 5.409494 2.051436 6.940725 4.736132 5.675523 5.943474 7.547631 3.992339 6.232491 6.662804 6.890259 5.350559 6.084841 6.301007 6.113384 3.932523 3.327286 5.751857 4.457030 7.172398 1.099708 7.343149 4.268290 7.720929 6.893702 7.197175 3.612868 7.802364 6.455848 7.902041 5.609083 1.811121 0.000000 4.597458 2.134041 6.465409 4.790519 4.649346 4.309439 6.296082 3.279969 5.805079 5.446740 5.671155 4.252406 4.664831 5.027996 5.221732 2.888835 2.785186 5.168202 4.108646 6.232152 1.106205 7.211973 4.527666 6.625363 5.502644 6.251449 2.387346 6.808753 5.741035 7.031290 4.838391 1.801547 1.808829 0.000000 9.211635 5.556954 2.131084 3.514030 10.470442 7.932362 6.001042 7.828072 10.115557 7.883471 9.142460 4.747882 7.195522 5.830784 3.591119 5.182347 4.644322 2.770310 3.477086 7.399434 6.861752 1.107153 4.946940 9.846449 9.631037 3.721639 6.195633 6.995745 6.767463 8.341401 11.000204 6.903373 7.485173 7.411902 0.000000 10.522343 6.371604 2.057251 3.796760 11.599427 8.755152 6.875026 9.115192 11.568241 9.076832 10.341892 5.650107 8.186786 6.770600 4.323606 6.130020 5.479213 3.336223 4.091575 8.767986 7.783058 1.100280 5.023018 11.129611 10.697994 4.316493 7.211697 8.291759 8.247084 9.767330 12.157372 8.035907 8.366072 8.199631 1.806308 0.000000 9.549208 4.883485 2.138974 2.257833 10.586666 8.199287 6.889848 8.027861 10.537194 8.569209 9.724453 5.134241 7.696881 6.464774 4.082969 5.200792 4.253507 2.784337 2.897433 8.339696 6.330126 1.101903 3.480376 10.543837 10.066366 4.519081 6.223963 8.083993 7.665314 9.341489 11.033722 6.642869 6.785713 6.871426 1.812930 1.811295 0.000000 8.057250 2.319171 4.913673 2.136090 8.576365 7.373879 7.849621 6.452487 9.040906 8.266204 8.964407 5.424506 7.347187 6.831022 5.358735 4.441164 3.058427 4.289001 2.917299 8.540682 3.493355 4.992342 1.099305 9.889789 9.039928 6.361914 4.965404 8.778187 7.790618 9.490293 8.738149 4.303978 3.418212 4.051037 5.479248 5.826350 4.147086 0.000000 9.581010 3.864441 4.435848 2.050448 10.121518 8.389450 8.406824 7.980701 10.644920 9.382883 10.226006 6.107990 8.339733 7.566096 5.635920 5.464148 4.110662 4.336535 3.328889 9.602882 5.177738 4.347074 1.100580 11.180785 10.292370 6.464831 6.211319 9.657353 8.910350 10.616968 10.369393 5.972785 5.207552 5.594868 5.105659 4.904012 3.412984 1.817906 0.000000 8.407107 2.938011 4.334807 2.133032 8.738336 6.906529 7.382553 6.887404 9.627377 8.196838 8.949219 5.063618 7.044959 6.444140 4.867354 4.320086 3.117863 3.834725 2.725746 8.651030 4.106221 4.816581 1.104286 9.963821 8.878161 5.777501 4.971208 8.756648 8.087052 9.680884 9.040109 5.018745 4.318843 4.225090 5.557971 5.489152 4.170730 1.804108 1.808723 0.000000 C13H17NO8S 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 0 330.20599999999985 AuxInfo=1/0/N:11,20,21,22,23,16,15,12,17,18,14,19,13,10,7,6,2,3,4;5,8,9,1/E:(3,4)(6,7)(9,10)(17,18);(2,3)/CRV:1.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1;2.1,3.1,4.3/rA:40S3OOOOO1O1O1O1NC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;s1;;;s1;s1;;s10;;s6s10;s7s12s13;s12;s12;s2s16;s3s15;s4s17s18;s10;s2;s3;s4;s11;s11;s15;s16;s20;s20;s20;s5;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3845877 0.1333657 0.1091360 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= 79139 LenC2= 13043 LenP2D= 40144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.22D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 261 261 261 261 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1557.75621893732 -1556.95363504164 0.802583895682 -1555.86627196944 1.087363072195 -1557.79505582247 -1.928783853028 -1558.27743869406 -0.482382871591 -1558.33755858458 -0.060119890514 -1558.46441176657 -0.126853181992 -1558.49183845273 -0.027426686166 -1558.49694087058 -0.005102417849 -1558.50068346322 -0.003742592642 -1558.50099823570 -0.000314772475 -1558.50108724371 -0.000089008010 -1558.50109886843 -0.000011624723 -1558.50110006585 -0.000001197415 -1558.50120011206 -0.000100046215 -1558.50120111531 -0.000001003249 -1558.50119845534 0.000002659972 -1558.50120199669 -0.000003541349 -1558.50120227775 -0.000000281066 -1558.50120228734 -0.000000009584 -1558.50120228769 -0.000000000354 -1558.50120228798 -0.000000000287 -1558.50120228799 -0.000000000013 -1558.50120229 23 1.552277702400e+03 -8.049922575807e+03 2.746082771467e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244294 IEndB= 244294 NGot= 402653184 MDV= 402499787 LenX= 402499787 LenY= 402425362 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652508 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= 730000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 9.83D+02 1.96D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 5.01D+02 4.78D+00. 120 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 1.98D+00 2.53D-01. 120 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.56D-03 3.69D-03. 96 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 3.25D-07 3.64D-05. 14 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 3.55D-11 6.03D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 6.64D-15 7.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 593 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.082 0.930 248.956 5.395 1.464 142.579 607.403 45.197 608.977 10.845 39.322 331.359 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5431.500S Sun Jul 9 05:30:25 2017 -88.28672 -18.80832 -18.80471 -18.79615 -18.79372 -18.78451 -18.78112 -18.78079 -18.77817 -14.10444 -10.04738 -10.01237 -10.01207 -9.98801 -9.98336 -9.97545 -9.96401 -9.95316 -9.94788 -9.93969 -9.93424 -9.92137 -9.91668 -7.87819 -5.89832 -5.89768 -5.89343 -1.01054 -0.99168 -0.98490 -0.97323 -0.96755 -0.95526 -0.92276 -0.90961 -0.88796 -0.79443 -0.72520 -0.71452 -0.69976 -0.68158 -0.66195 -0.64424 -0.63279 -0.62259 -0.59840 -0.55967 -0.54791 -0.53059 -0.49968 -0.48641 -0.47514 -0.47327 -0.47020 -0.46122 -0.44935 -0.43729 -0.43144 -0.42764 -0.41339 -0.41244 -0.40821 -0.40472 -0.40130 -0.40023 -0.39576 -0.39227 -0.38633 -0.38302 -0.37656 -0.37133 -0.36344 -0.35845 -0.34606 -0.34208 -0.31391 -0.30661 -0.30296 -0.29702 -0.28092 -0.27885 -0.27504 -0.27164 -0.26501 -0.25643 -0.24425 -0.24383 -0.23750 -0.21926 -0.20730 -0.19973 -0.14172 -0.11706 -0.09283 -0.06296 -0.03921 -0.02760 -0.01158 0.00395 0.01117 0.04439 0.04811 0.04941 0.05376 0.07247 0.07988 0.08863 0.09640 0.09875 0.10734 0.11698 0.12463 0.12833 0.13979 0.15325 0.15478 0.15810 0.16559 0.16619 0.17217 0.17528 0.17904 0.18079 0.18317 0.18969 0.19149 0.19518 0.20642 0.21295 0.21762 0.22703 0.23946 0.24266 0.24505 0.24934 0.25592 0.26691 0.27158 0.27594 0.27914 0.28805 0.29498 0.30046 0.30522 0.30824 0.31808 0.32347 0.33297 0.33577 0.34715 0.36095 0.36543 0.37292 0.38379 0.39519 0.39693 0.40329 0.41507 0.42677 0.43220 0.43610 0.44644 0.45358 0.45795 0.46845 0.47265 0.48734 0.50606 0.51683 0.51924 0.53721 0.55900 0.56462 0.57460 0.57804 0.59306 0.59658 0.60434 0.61411 0.61585 0.64892 0.66603 0.67193 0.69577 0.69771 0.70942 0.72471 0.73798 0.74748 0.75597 0.76158 0.78128 0.79102 0.79799 0.80729 0.82209 0.83313 0.84438 0.84966 0.85444 0.86781 0.86993 0.88429 0.89410 0.90024 0.90431 0.92291 0.93159 0.94426 0.95421 0.97027 0.98522 0.99784 1.02315 1.03636 1.04497 1.05516 1.06478 1.07282 1.08501 1.09224 1.10478 1.12061 1.13497 1.13919 1.14752 1.16709 1.17879 1.18774 1.19084 1.21860 1.23702 1.24378 1.29276 1.29497 1.33309 1.36854 1.40451 1.49972 1.58403 1.67561 1.71481 1.72900 1.75052 1.80872 5.04844 5.06422 5.09197 7.18376 22.25709 22.45566 22.49506 22.50709 22.51860 22.52213 22.52627 22.53796 22.57268 22.62191 22.67555 22.71810 22.78684 31.41967 41.35456 41.39220 41.44703 41.51371 41.53361 41.54027 41.54872 41.56982 191.38694 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 S O O O O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.995214 -0.298608 -0.285767 -0.281359 -0.589507 -0.183643 -0.214859 -0.583037 -0.542663 -0.033984 -0.538206 0.439321 0.162045 -0.025127 -0.560831 -0.470171 0.287606 0.259498 0.054200 -0.608165 -0.555701 -0.521308 -0.496645 0.292683 0.343352 0.298900 0.302549 0.295919 0.272482 0.236628 0.372776 0.285000 0.232786 0.231588 0.214317 0.233136 0.260398 0.261722 0.230654 0.226805 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 S O O O O O O O O N C C C C C C C C C C C C C 0.995214 -0.298608 -0.285767 -0.281359 -0.216731 -0.183643 -0.214859 -0.583037 -0.542663 -0.033984 0.097830 0.439321 0.162045 -0.025127 -0.261931 -0.167622 0.287606 0.259498 0.054200 0.196864 0.193673 0.186542 0.222537 0.00000 2.34249634e-01 5.58365293e-01 6.55440240e-01 3.16081569e+02 9.30267844e-01 2.48955799e+02 5.39496415e+00 1.46400573e+00 1.42578590e+02 -8.7834 -6.0505 -4.1429 -0.0024 0.0002 0.0008 20.4705 26.5332 33.0958 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3856 26.5032 33.0316 38.0941 48.8577 56.5991 62.2196 72.2041 77.1533 86.2157 98.2795 106.4508 110.3528 126.3693 132.8748 139.4591 164.7650 175.5586 187.8357 199.7037 205.4097 225.4200 226.9552 238.2274 266.3872 277.1891 291.1102 300.9389 302.7220 311.3122 356.9982 365.9115 382.2829 404.1562 423.6276 442.9635 474.5054 506.6141 510.4249 527.5975 566.9404 580.3044 597.8335 631.6142 706.4046 728.2837 753.3777 760.2240 795.6264 822.7812 858.3867 863.4104 869.4028 911.6325 919.2525 932.1352 953.1287 976.2934 1014.7027 1024.8608 1064.3057 1079.6012 1100.6082 1105.9605 1108.3890 1109.4050 1122.1115 1132.7437 1144.6535 1156.7242 1164.3393 1188.8048 1218.7993 1271.6712 1285.7759 1328.1561 1356.6035 1379.2055 1409.6900 1415.0025 1426.5177 1437.4241 1445.3363 1450.2736 1452.5302 1458.6673 1465.7065 1467.9793 1468.5724 1472.0444 1482.0935 1483.6375 1492.1594 1536.0836 1569.5180 1598.6453 1608.5410 2976.6613 2977.0066 3000.1258 3005.5039 3075.0078 3085.4674 3099.5607 3105.6097 3112.5894 3130.2242 3132.5443 3140.0556 3141.8001 3153.8126 3176.1244 3222.6219 3484.0775 5.5601 5.4269 5.3980 2.2923 3.7993 6.2716 2.6480 2.7031 2.2293 2.8022 2.7086 7.0046 5.7477 4.1147 3.0543 2.3024 1.3995 2.5224 1.9310 2.9535 3.1352 2.4210 4.5115 3.7536 6.7524 2.0639 4.1131 4.4933 4.8929 6.2238 5.0166 7.4234 4.7500 8.7174 3.2328 4.2060 6.1303 6.6696 6.6163 13.9981 5.2632 5.3871 4.8194 4.4046 5.7408 7.4748 4.5806 6.0302 5.7790 9.4878 1.7636 1.8011 5.1993 1.5806 5.9859 5.7664 8.1937 2.2045 3.2253 1.3590 5.1179 1.7019 1.7572 1.2326 1.2669 1.2394 1.2790 1.2571 1.3942 1.4184 1.4224 5.5247 1.9733 1.8064 2.4737 5.6047 3.2471 4.2439 2.4944 1.1837 1.3570 1.5339 1.2435 1.1144 1.3596 1.1172 1.2345 1.0493 1.0654 1.5123 1.0549 1.1917 1.0857 7.6661 7.2172 5.9484 9.0719 1.0321 1.0339 1.0308 1.0362 1.1047 1.0983 1.0552 1.0996 1.1019 1.1044 1.1022 1.1025 1.1060 1.0924 1.0923 1.1206 1.0664 0.0014 0.0022 0.0035 0.0020 0.0053 0.0118 0.0060 0.0083 0.0078 0.0123 0.0154 0.0468 0.0412 0.0387 0.0318 0.0264 0.0224 0.0458 0.0401 0.0694 0.0779 0.0725 0.1369 0.1255 0.2823 0.0934 0.2054 0.2398 0.2642 0.3554 0.3767 0.5856 0.4090 0.8390 0.3418 0.4862 0.8132 1.0086 1.0156 2.2958 0.9967 1.0688 1.0149 1.0353 1.6878 2.3359 1.5318 2.0534 2.1554 3.7843 0.7656 0.7911 2.3154 0.7740 2.9802 2.9520 4.3856 1.2380 1.9566 0.8410 3.4156 1.1687 1.2541 0.8883 0.9170 0.8987 0.9488 0.9504 1.0762 1.1182 1.1361 4.6002 1.7271 1.7212 2.4095 5.8250 3.5209 4.7563 2.9205 1.3964 1.6270 1.8673 1.5304 1.3810 1.6901 1.4005 1.5625 1.3323 1.3538 1.9307 1.3653 1.5456 1.4243 10.6574 10.4749 8.9568 13.8296 5.3881 5.3987 5.4662 5.5148 6.1545 6.1602 5.9728 6.2483 6.2895 6.3757 6.3724 6.4046 6.4321 6.4020 6.4923 6.8569 7.6268 0.0367 4.9263 1.4811 1.9671 6.8948 2.6162 3.6829 4.8333 2.8647 2.9720 5.5443 4.9121 13.5114 13.9765 4.5407 8.8643 6.6332 10.9358 54.4595 5.6780 27.9586 0.6445 17.0611 11.4544 49.6962 0.8960 10.9594 28.9254 5.2986 23.9106 19.0279 1.5756 6.0550 28.7647 1.1047 7.5014 11.1505 9.0860 12.0026 150.2530 33.3350 5.7218 3.6767 4.1165 9.6672 27.0471 46.0068 34.5018 37.6772 43.8388 22.1176 19.9325 18.7204 32.3246 33.6477 161.6531 40.0684 37.1300 186.5641 45.9962 123.8106 299.4736 82.2023 7.6023 0.5662 6.3879 10.9299 18.9780 17.6912 19.0265 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