Gaussian 09 GINC-KIMIK2033 CBGUSER 000220818 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 574.0199399999999 0 1 AuxInfo=1/0/N:25,26,19,24,14,15,20,22,11,16,9,10,21,23,8,17,18,12,13,27,1,2,4,5,6,7,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,26.1/rA:37IIOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s3s9;s3s10;s9;s10;s11;s1s12;s2s13;s11;s14;s4s17s20;s15;s5s18s22;s16;s19;s24s25;s6s7s16;s14;s15;s19;s20;s22;s24;s25;s26;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-723.inp" -scrdir="/scratch/" chk=000220818.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 000220818 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 37 127 127 16 16 16 16 16 12 12 12 12 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 1 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 5 6 6 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 19 19 20 20 22 22 24 24 25 25 26 17 18 12 13 21 36 23 27 37 27 9 10 11 12 14 13 15 16 19 17 18 20 28 22 29 24 27 21 23 25 30 21 31 23 32 26 33 26 34 35 2.0771 2.0816 1.3781 1.4023 1.3508 1.017 1.2103 1.3788 0.9979 1.2077 1.4464 1.3668 1.4862 1.4137 1.4202 1.4605 1.4642 1.4079 1.4019 1.403 1.3506 1.3786 1.0942 1.3414 1.0932 1.4037 1.4833 1.4003 1.4781 1.3981 1.0918 1.4218 1.0901 1.4954 1.0915 1.3965 1.095 1.3983 1.0918 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 21 27 9 9 10 8 8 12 8 8 13 8 8 16 3 3 9 3 3 10 9 9 20 10 10 22 11 11 24 1 1 12 2 2 13 11 11 25 14 14 21 4 4 17 15 15 23 5 5 18 16 16 26 19 19 26 24 24 25 6 6 7 3 4 6 8 8 8 9 9 9 10 10 10 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 13 36 37 10 11 11 12 14 14 13 15 15 16 19 19 9 17 17 10 18 18 20 28 28 22 29 29 24 27 27 12 21 21 13 23 23 25 30 30 21 31 31 17 20 20 23 32 32 18 22 22 26 33 33 26 34 34 25 35 35 7 16 16 118.5353 112.4158 112.1229 119.5803 118.8648 121.5378 118.4071 123.847 117.7227 120.3355 124.7403 114.9237 121.8304 118.568 119.5975 123.0054 114.4754 122.5159 120.1274 115.1165 124.7536 121.183 118.8647 119.9524 121.7958 116.6487 121.5555 119.8819 120.65 119.4654 120.5461 121.7562 117.6968 119.6154 119.7722 120.6123 120.1672 119.7926 120.0395 119.4979 122.0533 118.4462 123.6262 115.0013 121.3721 123.4334 122.5472 114.0193 124.421 121.1002 114.4786 120.1578 119.3586 120.4826 120.2429 119.7433 120.0134 119.9494 119.9191 120.1311 119.498 110.4647 130.0318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 36 36 37 37 10 10 11 11 9 9 11 11 9 9 10 10 8 8 14 14 8 8 12 12 8 8 15 15 8 8 13 13 8 8 19 19 8 8 16 16 3 3 9 9 3 3 10 10 9 9 28 28 10 10 29 29 11 11 27 27 11 11 24 24 1 1 12 12 2 2 13 13 11 11 30 30 14 14 31 31 15 15 32 32 16 16 33 33 19 19 34 34 3 3 3 3 4 4 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 12 12 13 13 21 21 27 27 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 24 24 24 24 27 27 27 27 21 21 21 21 23 23 23 23 25 25 25 25 21 21 21 21 23 23 23 23 26 26 26 26 26 26 26 26 9 17 10 18 17 20 7 16 12 14 12 14 13 15 13 15 16 19 16 19 3 17 3 17 20 28 20 28 3 18 3 18 22 29 22 29 24 27 24 27 25 30 25 30 1 21 1 21 2 23 2 23 21 31 21 31 23 32 23 32 26 33 26 33 6 7 6 7 4 20 4 20 5 22 5 22 26 34 26 34 4 17 4 17 5 18 5 18 25 35 25 35 24 35 24 35 0.9939 -179.653 -0.5316 -179.9955 0.7763 -179.4455 1.0693 -179.7001 0.7705 178.9725 179.2865 -2.5115 -0.3592 179.9306 -178.8344 1.4554 94.5108 -86.2337 -87.0035 92.252 -1.1142 179.5841 -179.4273 1.271 -179.2694 0.678 -1.056 178.8915 0.2377 179.6468 179.9751 -0.6158 -179.9243 0.1064 0.3515 -179.6178 178.6389 -1.9507 -0.6091 178.8013 -179.0925 0.5919 0.18 179.8645 0.0225 179.6713 179.3792 -0.9721 -0.1298 179.9361 -179.5655 0.5005 0.575 179.9716 -179.3719 0.0248 -0.0032 -179.9116 179.9646 0.0562 0.6607 -178.9708 -178.7567 1.6117 154.0384 -26.8361 -26.5488 152.5767 -0.1481 -179.9127 -179.7923 0.4431 0.0862 179.961 -179.9798 -0.1051 0.202 179.9843 -179.4817 0.3006 179.9563 -0.26 0.5379 -179.6784 179.7426 -0.1368 -0.3419 179.7787 -0.2791 179.9452 179.3482 -0.4274 -0.1533 179.6218 -179.935 -0.1599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 222 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 37 37 37 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= 16290 NPrTT= 84003 LenC2= 14394 LenP2D= 45876. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 292 RedAO= T EigKep= 2.73D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00663 0.01080 0.01496 0.01618 0.01667 0.01706 0.01726 0.01790 0.01796 0.01854 0.01891 0.01914 0.01967 0.01981 0.02004 0.02022 0.02043 0.02064 0.02068 0.02070 0.02078 0.02089 0.02097 0.02102 0.02119 0.02124 0.02188 0.02224 0.02261 0.02343 0.02449 0.04315 0.06090 0.14456 0.14776 0.15439 0.15964 0.15990 0.15998 0.16000 0.16001 0.16006 0.16021 0.16088 0.16127 0.21954 0.22028 0.22495 0.22564 0.23061 0.24061 0.24511 0.24617 0.24781 0.24889 0.24968 0.24987 0.24996 0.25000 0.25000 0.25062 0.25168 0.25355 0.25737 0.27452 0.29159 0.31194 0.33592 0.33744 0.34110 0.34251 0.34342 0.34452 0.34547 0.34608 0.34623 0.34682 0.34755 0.34831 0.35862 0.38625 0.39034 0.40988 0.41618 0.42216 0.42342 0.43534 0.44293 0.44950 0.45293 0.45651 0.45727 0.46006 0.46458 0.47675 0.48056 0.48703 0.49883 0.50312 0.52896 0.54466 0.58135 0.83073 1.01405 RFO step: Lambda=-1.06912682D-08. 1 2 0.00082169 0.00000025 0.00000012 0.00000004 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 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 4.03587 4.01649 2.62773 2.66823 2.61792 1.88662 2.41510 2.65242 1.87988 2.36963 2.74155 2.64845 2.83760 2.70182 2.69441 2.76018 2.74192 2.70078 2.67832 2.66409 2.61558 2.63845 2.06712 2.59528 2.06846 2.68401 2.81863 2.68191 2.79392 2.66936 2.06929 2.68808 2.06515 2.79920 2.06957 2.66183 2.06528 2.67151 2.06962 2.06875 2.10856 1.93006 1.89777 2.09419 2.08117 2.10610 2.06986 2.16011 2.05318 2.09544 2.15251 2.03503 2.15325 2.06096 2.06897 2.11870 2.04251 2.12198 2.07899 2.05879 2.14540 2.11955 2.07664 2.08700 2.11897 2.06198 2.10223 2.09446 2.09625 2.09237 2.10377 2.09651 2.08290 2.12412 2.05021 2.10884 2.11444 2.07379 2.09495 2.09668 2.12965 2.05685 2.15370 2.03742 2.09205 2.14649 2.12517 2.01152 2.15930 2.11229 2.01160 2.10590 2.06765 2.10963 2.09509 2.08885 2.09925 2.08749 2.09554 2.10014 2.11745 1.96020 2.20553 -0.01236 3.12868 0.01733 -3.12989 0.00805 -3.13571 0.00597 -3.13465 0.03735 -3.11351 3.11631 -0.03455 -0.03266 3.13150 -3.11072 0.05345 1.48926 -1.64684 -1.71540 1.43168 -0.01491 3.12725 3.13537 -0.00565 -3.12836 0.01345 0.00405 -3.13732 0.00546 -3.13021 3.12596 -0.00971 3.12912 -0.01035 0.00937 -3.13009 -3.13692 0.01983 -0.00084 -3.12727 3.13406 -0.00926 -0.00231 3.13755 0.00612 -3.13961 -3.13603 0.00143 0.00158 -3.13372 3.13731 0.00201 0.00172 3.13983 -3.14009 -0.00198 -0.00154 -3.13989 3.13787 -0.00048 0.00466 -3.13345 3.13113 -0.00698 3.10704 -0.03352 -0.01942 3.12321 -0.00185 -3.14121 -3.13932 0.00450 0.00928 -3.12968 -3.13835 0.00588 0.00169 3.14035 -3.13815 0.00051 3.13759 -0.00609 -0.00066 3.13884 3.13795 -0.00620 -0.00669 3.13235 -0.00529 3.14088 3.13274 -0.00428 0.00212 3.13913 -3.13651 0.00049 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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0.00001 -0.00001 0.00005 -0.00011 -0.00010 -0.00010 -0.00009 0.00011 0.00008 0.00010 0.00007 0.00008 0.00022 0.00005 0.00018 -0.00006 -0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00004 -0.00002 0.00005 0.00003 0.00004 0.00002 0.00002 0.00003 -0.00005 -0.00003 -0.00004 -0.00005 -0.00001 -0.00002 -0.00003 0.00005 -0.00016 -0.00009 -0.00013 -0.00012 0.00001 0.00002 0.00002 0.00005 0.00000 0.00003 0.00004 0.00002 0.00006 0.00004 -0.00001 0.00003 -0.00005 -0.00001 0.00000 -0.00003 -0.00001 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 0.00003 -0.00009 -0.00005 0.00003 -0.00001 -0.00001 -0.00005 -0.00006 -0.00004 0.00000 -0.00002 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00009 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00004 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00007 -0.00010 0.00007 0.00008 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00002 0.00004 0.00001 0.00088 0.00078 0.00085 0.00074 0.00004 0.00007 0.00000 0.00004 -0.00006 -0.00002 -0.00003 0.00002 -0.00004 -0.00005 -0.00001 -0.00002 0.00007 0.00003 0.00004 0.00000 -0.00008 -0.00007 0.00003 0.00003 0.00009 0.00012 -0.00001 0.00002 -0.00003 0.00000 -0.00006 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00004 -0.00003 -0.00004 -0.00005 0.00000 -0.00001 -0.00004 0.00003 -0.00004 0.00002 -0.00035 -0.00032 -0.00035 -0.00032 0.00002 0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00004 0.00001 0.00000 0.00005 -0.00003 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00003 0.00007 -0.00004 0.00000 -0.00001 -0.00005 -0.00006 -0.00010 4.03582 4.01645 2.62773 2.66820 2.61790 1.88664 2.41513 2.65239 1.87987 2.36962 2.74157 2.64843 2.83761 2.70180 2.69441 2.76019 2.74194 2.70078 2.67831 2.66410 2.61559 2.63846 2.06711 2.59528 2.06846 2.68400 2.81854 2.68189 2.79389 2.66936 2.06928 2.68808 2.06515 2.79918 2.06956 2.66182 2.06529 2.67150 2.06962 2.06875 2.10857 1.93010 1.89776 2.09420 2.08119 2.10607 2.06985 2.16012 2.05317 2.09543 2.15253 2.03502 2.15326 2.06093 2.06898 2.11868 2.04251 2.12200 2.07899 2.05880 2.14538 2.11956 2.07663 2.08699 2.11898 2.06196 2.10224 2.09445 2.09625 2.09239 2.10378 2.09651 2.08289 2.12408 2.05025 2.10883 2.11443 2.07381 2.09494 2.09665 2.12964 2.05689 2.15368 2.03743 2.09207 2.14646 2.12517 2.01156 2.15927 2.11228 2.01164 2.10591 2.06764 2.10964 2.09509 2.08884 2.09925 2.08750 2.09554 2.10014 2.11745 1.96017 2.20557 -0.01243 3.12858 0.01740 -3.12981 0.00808 -3.13570 0.00597 -3.13462 0.03734 -3.11348 3.11627 -0.03455 -0.03265 3.13148 -3.11068 0.05346 1.49014 -1.64607 -1.71455 1.43242 -0.01488 3.12733 3.13538 -0.00561 -3.12842 0.01344 0.00402 -3.13731 0.00543 -3.13026 3.12596 -0.00972 3.12919 -0.01032 0.00941 -3.13010 -3.13700 0.01976 -0.00081 -3.12724 3.13415 -0.00914 -0.00232 3.13757 0.00609 -3.13961 -3.13609 0.00140 0.00159 -3.13374 3.13733 0.00201 0.00173 3.13985 -3.14012 -0.00201 -0.00158 -3.13995 3.13788 -0.00048 0.00462 -3.13342 3.13108 -0.00696 3.10668 -0.03385 -0.01976 3.12289 -0.00183 -3.14117 -3.13933 0.00452 0.00930 -3.12969 -3.13831 0.00589 0.00169 3.14040 -3.13817 0.00053 3.13761 -0.00609 -0.00065 3.13883 3.13794 -0.00618 -0.00669 3.13238 -0.00526 3.14094 3.13270 -0.00428 0.00211 3.13908 -3.13657 0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.005511 0.000822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.641223e-08 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 2 3 3 4 4 5 6 6 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 19 19 20 20 22 22 24 24 25 25 26 17 18 12 13 21 36 23 27 37 27 9 10 11 12 14 13 15 16 19 17 18 20 28 22 29 24 27 21 23 25 30 21 31 23 32 26 33 26 34 35 2.1357 2.1254 1.3905 1.412 1.3853 0.9984 1.278 1.4036 0.9948 1.254 1.4508 1.4015 1.5016 1.4297 1.4258 1.4606 1.451 1.4292 1.4173 1.4098 1.3841 1.3962 1.0939 1.3734 1.0946 1.4203 1.4916 1.4192 1.4785 1.4126 1.095 1.4225 1.0928 1.4813 1.0952 1.4086 1.0929 1.4137 1.0952 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 21 27 9 9 10 8 8 12 8 8 13 8 8 16 3 3 9 3 3 10 9 9 20 10 10 22 11 11 24 1 1 12 2 2 13 11 11 25 14 14 21 4 4 17 15 15 23 5 5 18 16 16 26 19 19 26 24 24 25 6 6 7 3 4 6 8 8 8 9 9 9 10 10 10 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 13 36 37 10 11 11 12 14 14 13 15 15 16 19 19 9 17 17 10 18 18 20 28 28 22 29 29 24 27 27 12 21 21 13 23 23 25 30 30 21 31 31 17 20 20 23 32 32 18 22 22 26 33 33 26 34 34 25 35 35 7 16 16 120.8115 110.5843 108.7341 119.9883 119.2424 120.6706 118.594 123.7654 117.6386 120.0597 123.33 116.5985 123.372 118.0841 118.5432 121.3923 117.0269 121.5808 119.1174 117.9597 122.9221 121.4412 118.9828 119.576 121.4079 118.1429 120.4491 120.0039 120.1063 119.8842 120.5371 120.121 119.3415 121.7032 117.4683 120.8275 121.1486 118.8196 120.0318 120.1306 122.02 117.8491 123.3981 116.7358 119.8659 122.9847 121.7635 115.2516 123.7185 121.0253 115.256 120.6593 118.4677 120.8727 120.0398 119.682 120.278 119.6046 120.0658 120.3291 121.3209 112.3112 126.3678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 12 12 36 36 37 37 10 10 11 11 9 9 11 11 9 9 10 10 8 8 14 14 8 8 12 12 8 8 15 15 8 8 13 13 8 8 19 19 8 8 16 16 3 3 9 9 3 3 10 10 9 9 28 28 10 10 29 29 11 11 27 27 11 11 24 24 1 1 12 12 2 2 13 13 11 11 30 30 14 14 31 31 15 15 32 32 16 16 33 33 19 19 34 3 3 3 3 4 4 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 12 12 13 13 21 21 27 27 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 24 24 24 24 27 27 27 27 21 21 21 21 23 23 23 23 25 25 25 25 21 21 21 21 23 23 23 23 26 26 26 26 26 26 26 9 17 10 18 17 20 7 16 12 14 12 14 13 15 13 15 16 19 16 19 3 17 3 17 20 28 20 28 3 18 3 18 22 29 22 29 24 27 24 27 25 30 25 30 1 21 1 21 2 23 2 23 21 31 21 31 23 32 23 32 26 33 26 33 6 7 6 7 4 20 4 20 5 22 5 22 26 34 26 34 4 17 4 17 5 18 5 18 25 35 25 35 24 35 24 -0.7081 179.2604 0.9931 -179.3294 0.4614 -179.6628 0.3421 -179.6022 2.1399 -178.3909 178.5515 -1.9793 -1.8713 179.4219 -178.2309 3.0623 85.3282 -94.3572 -98.2853 82.0293 -0.8546 179.1784 179.6436 -0.3234 -179.2418 0.7708 0.2321 -179.7554 0.313 -179.3476 179.1046 -0.5561 179.2852 -0.593 0.537 -179.3412 -179.732 1.1364 -0.048 -179.1796 179.5685 -0.5306 -0.1324 179.7684 0.3505 -179.8866 -179.6811 0.0818 0.0904 -179.549 179.7548 0.1154 0.0988 179.899 -179.9138 -0.1136 -0.0885 -179.9027 179.787 -0.0272 0.2668 -179.5336 179.4004 -0.4001 178.0201 -1.9208 -1.1126 178.9465 -0.106 -179.9781 -179.8699 0.258 0.5318 -179.3173 -179.814 0.3369 0.097 179.9287 -179.8026 0.029 179.7705 -0.3491 -0.0379 179.8425 179.7914 -0.3551 -0.3832 179.4703 -0.3031 179.959 179.4926 -0.2453 0.1217 179.8589 -179.709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 574.0199399999999 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.03784 0.97859 0.72062 1.04437 1.06453 0.29388 0.76481 0.83227 0.01430 0.02031 0.02713 1.03426 0.96113 0.69855 1.08665 1.04601 0.28805 0.80935 0.83186 0.01944 0.03141 0.03332 1.13231 0.85927 0.95145 0.89848 1.19574 0.99693 1.25782 0.35800 0.17473 0.44868 1.13227 0.85944 0.94769 0.89698 1.02038 1.16206 1.28627 0.20597 0.36973 0.50326 1.13243 0.85921 0.97262 0.84567 1.31467 1.11125 0.98184 0.39987 0.20815 0.34900 1.13230 0.85945 0.94829 0.88362 1.19965 1.24613 1.02090 0.41283 0.49252 0.24075 1.13245 0.85919 0.97205 0.85040 1.10853 1.04047 1.26053 0.22775 0.36077 0.38705 1.17431 0.81357 0.75431 0.43424 0.91176 0.94304 0.75712 -0.17897 -0.10916 0.22862 1.17421 0.81377 0.74660 0.44359 0.88897 0.93006 0.83730 -0.18495 -0.11538 0.22507 1.17425 0.81373 0.74721 0.48793 0.88701 0.94063 0.81522 -0.17552 -0.11325 0.21449 1.17430 0.81366 0.74848 0.48241 0.90447 0.78432 0.93258 -0.16372 0.24253 -0.10339 1.17434 0.81365 0.77069 0.31613 0.95138 0.78314 0.82930 -0.20107 0.04226 0.15077 1.17437 0.81361 0.77156 0.28718 0.86231 0.85260 0.84552 -0.14345 -0.10597 0.16767 1.17434 0.81392 0.75270 0.57267 0.95806 0.91570 0.75478 0.15203 0.01496 0.22175 1.17435 0.81389 0.75400 0.54139 0.94184 0.92627 0.76374 0.15375 0.00538 0.23144 1.17428 0.81377 0.75093 0.46199 0.93040 0.81561 0.88997 -0.14709 0.21469 -0.01790 1.17427 0.81393 0.71381 0.83791 0.80943 0.91910 0.89236 0.05832 0.31943 0.33655 1.17438 0.81377 0.71970 0.89799 0.80182 0.93278 0.85659 0.05563 0.28407 0.31852 1.17436 0.81393 0.75340 0.54105 0.92972 0.76753 0.93233 0.09977 0.22197 0.14772 1.17430 0.81406 0.74751 0.54946 0.88946 0.95840 0.79984 0.04838 0.16645 0.24351 1.17440 0.81389 0.77779 0.29545 0.89055 0.86017 0.80237 -0.16844 -0.06540 0.15906 1.17441 0.81393 0.75668 0.56583 0.90359 0.95971 0.74882 0.11238 0.08109 0.23667 1.17446 0.81384 0.78700 0.31632 0.91272 0.88678 0.73943 -0.06520 0.09231 0.14528 1.17438 0.81394 0.75473 0.56696 0.91952 0.74365 0.95473 0.10949 0.20906 0.08761 1.17440 0.81409 0.75853 0.52424 0.91868 0.74527 0.94983 -0.00523 0.22184 0.12517 1.17438 0.81411 0.75505 0.53849 0.94358 0.76074 0.91922 0.13224 0.23189 -0.04201 1.17452 0.81370 0.80312 0.23773 0.83472 0.74879 0.90438 0.10565 0.15556 0.15510 0.51376 0.23121 0.51460 0.23648 0.51517 0.21518 0.51042 0.22313 0.51154 0.23209 0.51022 0.20903 0.51610 0.23916 0.51629 0.23990 0.46044 0.19231 0.46764 0.14258 5.3606 -6.7296 1.1120 8.6752 -154.7623 -212.1319 -172.7684 14.3066 1.5460 -2.1957 25.1252 -32.2443 7.1191 14.3066 1.5460 -2.1957 335.6272 -240.9295 -17.4106 196.0310 -98.0491 1.2068 177.4995 -20.0117 3.0310 -7.8998 -8275.2150 -6997.0618 -953.3668 368.8433 105.4339 672.5089 73.3744 -143.4249 19.4612 -2581.6021 -1681.6547 -1220.4002 6.0204 0.3799 81.8782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 574.0199399999999 AuxInfo=1/0/N:25,26,19,24,14,15,20,22,11,16,9,10,21,23,8,17,18,12,13,27,1,2,4,5,6,7,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,26.1/rA:37IIOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s3s9;s3s10;s9;s10;s11;s1s12;s2s13;s11;s14;s4s17s20;s15;s5s18s22;s16;s19;s24s25;s6s7s16;s14;s15;s19;s20;s22;s24;s25;s26;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.648881 0.000000 3.183995 3.212447 0.000000 3.326035 7.509863 4.856986 0.000000 7.444416 3.273416 4.828058 9.684065 0.000000 8.668413 8.862592 6.519136 7.982227 8.362156 0.000000 6.463172 6.676341 4.290722 6.317769 6.701898 2.317831 0.000000 5.559682 5.552185 2.849780 5.687806 5.614510 4.396534 2.770063 0.000000 4.457516 5.611839 2.459457 4.237450 6.443131 4.946921 3.130019 1.450767 0.000000 5.604115 4.479241 2.476721 6.483442 4.213372 5.100962 3.332927 1.401498 2.470110 0.000000 6.946561 6.948992 4.350800 6.574519 6.530311 3.733440 2.960922 1.501591 2.547131 2.523086 0.000000 3.099718 4.578316 1.390535 3.733941 6.077318 6.001124 3.887408 2.476756 1.429740 2.836218 3.848365 0.000000 4.563966 3.086288 1.411965 6.137545 3.669248 6.156448 4.076984 2.479591 2.858559 1.460624 3.864564 2.436922 0.000000 4.965839 6.938914 3.732288 3.677038 7.861186 4.964560 3.588155 2.537133 1.425820 3.797435 2.979694 2.443043 4.282109 0.000000 6.951921 4.990743 3.772305 7.926701 3.659015 5.276579 3.949510 2.510810 3.826763 1.450962 2.966521 4.284615 2.477195 5.045646 0.000000 7.760530 7.849923 5.290597 7.145956 7.297009 2.405079 2.452596 2.580374 3.429231 3.508309 1.429190 4.733664 4.822828 3.576234 3.747012 0.000000 2.135692 5.190180 2.388023 2.469371 7.214741 6.883266 4.826453 3.783858 2.478463 4.245334 5.025154 1.409776 3.698624 2.830159 5.692355 5.810697 0.000000 5.157999 2.125433 2.396235 7.251618 2.432489 7.123543 5.100931 3.759821 4.241618 2.499339 5.021947 3.678479 1.384103 5.663629 2.865762 5.926049 4.782280 0.000000 7.699889 7.620706 5.153058 7.219817 7.002376 4.849448 4.373039 2.503460 3.418575 3.303706 1.417305 4.672669 4.619557 3.682123 3.494343 2.446852 5.791777 5.680986 0.000000 4.441538 7.363035 4.208203 2.390747 8.769409 5.984064 4.576202 3.809308 2.461543 4.930767 4.375894 2.818374 5.104123 1.396208 6.275547 4.893364 2.459300 6.435465 5.006406 0.000000 3.101191 6.607115 3.690701 1.385344 8.494963 6.874098 5.118856 4.303733 2.854025 5.118718 5.237335 2.441804 4.877347 2.442688 6.556053 5.876027 1.419204 6.073821 5.930772 1.422471 0.000000 7.361358 4.467316 4.235746 8.817289 2.403947 6.354339 4.979585 3.756903 4.932494 2.463393 4.339781 5.087855 2.823832 6.248247 1.373361 5.060312 6.447775 2.499776 4.781291 7.391291 7.485984 0.000000 6.635926 3.098754 3.767620 8.603404 1.278015 7.277945 5.559648 4.336786 5.190683 2.935928 5.288956 4.925915 2.489775 6.602372 2.509049 6.098663 6.143625 1.478477 5.818082 7.552198 7.364220 1.481275 0.000000 9.098111 9.178446 6.660265 8.217473 8.358858 2.733018 3.698974 3.868312 4.698671 4.756653 2.467797 6.064090 6.140933 4.613408 4.748947 1.420317 7.089988 7.192065 2.816690 5.875164 7.009125 6.017129 7.209887 0.000000 9.041084 8.980185 6.548177 8.276400 8.102906 5.017963 5.172018 3.817042 4.688281 4.607627 2.464797 6.012864 5.980713 4.693106 4.554354 2.831247 7.069776 6.989880 1.412563 5.965597 7.050229 5.786136 6.974058 2.439286 0.000000 9.672222 9.685650 7.199989 8.731629 8.726529 4.140773 4.903235 4.353759 5.216672 5.208916 2.853399 6.608581 6.634177 5.090876 5.095077 2.458002 7.641600 7.658486 2.448108 6.351812 7.531527 6.340999 7.600750 1.408581 1.413702 0.000000 7.459764 7.629497 5.173490 6.975306 7.292111 1.403599 1.253952 3.003671 3.601248 3.757991 2.530984 4.669135 4.819539 3.813052 4.118624 1.491555 5.649471 5.867161 3.817912 4.948387 5.766094 5.281855 6.135749 2.520535 4.322681 3.818241 0.000000 6.059706 7.788064 4.627101 4.546854 8.359475 4.491215 3.627046 2.773433 2.177379 4.163258 2.617429 3.435622 4.943738 1.093872 5.204169 2.997759 3.924029 6.320044 3.182878 2.157222 3.432607 6.509533 7.082628 3.792720 3.939213 4.202980 3.482882 0.000000 7.794477 6.085246 4.658188 8.411679 4.547996 4.821831 3.973751 2.745062 4.187320 2.191260 2.597850 4.936914 3.468291 5.200090 1.094583 3.191585 6.337507 3.960166 2.964605 6.531833 7.026467 2.146590 3.500946 3.950372 3.774023 4.205939 3.803764 5.126208 0.000000 7.379270 7.222109 4.889854 7.103380 6.720892 5.834044 5.051527 2.677136 3.455114 3.260590 2.168892 4.507252 4.386882 3.854436 3.528347 3.436910 5.598399 5.382350 1.095021 5.069555 5.836030 4.682060 5.572124 3.911705 2.177769 3.440440 4.696138 3.574945 3.224722 0.000000 5.260496 8.443925 5.299965 2.570539 9.840517 6.354273 5.262557 4.714678 3.462326 5.923127 5.040570 3.910671 6.181343 2.182133 7.217444 5.401087 3.434353 7.521519 5.562643 1.092832 2.161036 8.385925 8.613005 6.194735 6.332119 6.620801 5.487204 2.515678 7.375224 5.689812 0.000000 8.444114 5.284436 5.329685 9.890600 2.609288 6.794452 5.707208 4.666672 5.929923 3.468323 5.007729 6.167651 3.917855 7.195417 2.160796 5.597095 7.536208 3.474280 5.315643 8.390828 8.549161 1.095170 2.185786 6.370384 6.127457 6.615495 5.868937 7.358630 2.504609 5.263587 9.358051 0.000000 9.791658 9.916039 7.437198 8.809399 9.051960 2.325198 3.958731 4.742595 5.500152 5.593031 3.447752 6.830543 6.936766 5.335210 5.539506 2.165998 7.799265 7.955221 3.909392 6.508078 7.658688 6.742553 7.939701 1.092901 3.437099 2.181377 2.704949 4.501316 4.734214 5.004380 6.742317 7.031975 0.000000 9.707472 9.599261 7.268760 8.914427 8.638594 6.083467 6.249035 4.677445 5.493271 5.376788 3.451125 6.759356 6.694021 5.464361 5.250438 3.926410 7.775922 7.639057 2.174151 6.659367 7.733440 6.382564 7.566358 3.434524 1.095198 2.181579 5.417850 4.724926 4.479360 2.502929 6.970693 6.645788 4.348776 0.000000 10.735952 10.751493 8.293941 9.656362 9.660110 4.763254 5.849511 5.448384 6.284220 6.278494 3.948133 7.685926 7.712834 6.064939 6.071142 3.448896 8.685569 8.706077 3.442005 7.267115 8.502710 7.260947 8.574188 2.174312 2.181743 1.094735 4.693593 5.113059 5.118856 4.347546 7.432399 7.432633 2.517861 2.518702 0.000000 2.669039 7.152026 4.831662 0.998354 9.594310 8.619535 6.796514 6.142466 4.718711 6.758650 7.181551 3.926686 6.199031 4.409834 8.209014 7.812239 2.529975 7.178091 7.857178 3.241724 1.971907 8.973756 8.594716 8.960829 8.994351 9.498884 7.573922 5.364102 8.801396 7.670526 3.552600 10.063911 9.568741 9.632718 10.459223 0.000000 8.637900 8.872003 6.664043 8.056871 8.515418 0.994788 2.378460 4.893799 5.316293 5.492968 4.478434 6.199565 6.376657 5.374962 5.725716 3.260771 6.993493 7.277253 5.696718 6.259770 7.018299 6.692998 7.483078 3.725041 5.971003 5.133359 1.963822 5.046338 5.405514 6.629744 6.639745 7.153348 3.284848 7.046707 5.751191 8.633896 0.000000 0.1386338 0.0892063 0.0597331 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 283 283 283 283 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 16290 NPrTT= 84003 LenC2= 14327 LenP2D= 45523. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 292 RedAO= T EigKep= 2.92D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 282 282 282 282 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1165.23209279299 -1165.19819860369 0.033894189300 -1164.92983228018 0.268366323508 -1165.26273084882 -0.332898568641 -1165.53879436699 -0.276063518173 -1165.59125223937 -0.052457872378 -1165.63112972021 -0.039877480837 -1165.63703892266 -0.005909202451 -1165.63842028423 -0.001381361571 -1165.63877802015 -0.000357735916 -1165.63881185531 -0.000033835160 -1165.63883516898 -0.000023313673 -1165.63883834467 -0.000003175691 -1165.63883871970 -0.000000375030 -1165.63883879318 -0.000000073479 -1165.63883880338 -0.000000010197 -1165.63883880438 -0.000000000999 -1165.63883880449 -0.000000000114 -1165.63883880456 -0.000000000073 -1165.63883880 19 1.145652000533e+03 -7.262508618587e+03 2.675573863876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854683. IVT= 277920 IEndB= 277920 NGot= 939524096 MDV= 24246146 LenX= 24246146 LenY= 24160441 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.10900501e+00 -2.64761950e+00 4.37509850e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 53 53 8 8 8 8 8 6 6 6 6 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 -0.017690474 0.001867389 -0.001962473 -0.014903104 0.008484597 -0.001806783 0.008626639 -0.001538121 0.000543846 -0.034906474 -0.019192353 -0.003443268 -0.031133274 0.086943233 -0.005419442 0.026076737 0.009294076 -0.013797879 -0.069938685 -0.013357801 -0.014375571 0.002859565 -0.020746733 0.000198406 0.004480475 0.000971613 -0.000468919 -0.007992153 0.032360519 -0.001763087 -0.010186990 0.000879811 -0.000080825 -0.010395405 -0.004946192 0.000627736 0.007097130 -0.017450886 0.001949059 0.011907611 0.004922083 0.002111306 0.009963559 -0.034212233 0.001850188 -0.001521232 0.000322054 -0.003973774 0.013545686 0.000617716 0.000834676 0.003054895 0.022125340 -0.000455159 -0.003608851 0.000382126 0.007094897 -0.003894908 -0.003687699 -0.000923976 0.012534815 -0.001820926 0.001938549 -0.012529888 0.024096048 -0.002193797 0.030810705 -0.076133414 0.005244811 0.010456232 -0.001040334 -0.008255939 0.003822988 -0.001610402 0.012345688 0.011266876 -0.002368578 0.000005015 0.046866404 0.008509313 0.012177600 -0.000288690 0.000190195 0.000044136 0.001927808 0.001030087 0.000471177 -0.001876748 0.000592240 0.000856931 -0.001121045 -0.001727386 -0.000119135 0.002279373 0.001962025 0.000234821 -0.001515571 0.000390658 0.000740242 0.000801878 -0.000177957 0.002278481 0.002764369 -0.000722206 0.000424959 0.014600661 -0.002922017 0.001750353 -0.002240913 -0.002285883 0.005317149 0.086943233 0.017078130 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1165.66109809315 -1165.66113370898 -0.000035615834 -1165.66113335127 0.000000357707 -1165.66113380859 -0.000000457321 -1165.66113383244 -0.000000023847 -1165.66113389727 -0.000000064829 -1165.66113389996 -0.000000002689 -1165.66113390002 -0.000000000065 -1165.66113390010 -0.000000000078 -1165.66113390014 -0.000000000036 -1165.66113390 10 1.144337965641e+03 -7.206304320420e+03 2.648220488305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854683. IVT= 277920 IEndB= 277920 NGot= 939524096 MDV= 24246146 LenX= 24246146 LenY= 24160441 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 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 V V V V V V V V V V V V V V V V V V V -18.851347 -18.830598 -18.823696 -18.787715 -18.731153 -10.061185 -10.015074 -10.011343 -10.001670 -9.979165 -9.977343 -9.969988 -9.965766 -9.963324 -9.955573 -9.954201 -9.948395 -9.947049 -9.945790 -9.945670 -9.944278 -9.942337 -9.936027 -9.930680 -9.919663 -1.038637 -1.037446 -1.007110 -0.956777 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0.200780 0.211202 0.227224 0.229755 0.232466 0.237975 0.242320 0.253115 0.255089 0.260637 0.269450 0.274743 0.280586 0.286174 0.289353 0.298795 0.303769 0.312672 0.313731 0.320259 0.325805 0.329650 0.333993 0.339125 0.342347 0.345619 0.352629 0.355513 0.360522 0.363983 0.366079 0.372677 0.376715 0.379925 0.382296 0.391639 0.393724 0.396986 0.398780 0.402815 0.407852 0.414978 0.427000 0.437199 0.444373 0.445479 0.449560 0.466741 0.474163 0.475431 0.482753 0.493253 0.496520 0.501102 0.507792 0.511255 0.513858 0.523453 0.540120 0.553044 0.559021 0.569618 0.579391 0.583358 0.585862 0.596002 0.600718 0.613058 0.623677 0.634681 0.642538 0.655298 0.657192 0.667265 0.675736 0.681263 0.698422 0.718979 0.722451 0.742766 0.756102 0.765068 0.772314 0.778421 0.793579 0.797768 0.809245 0.816242 0.840951 0.847476 0.854209 0.865640 0.883412 0.892891 0.894922 0.909516 0.916579 0.929195 0.943239 0.953543 0.969481 0.979236 0.999744 1.006139 1.017086 1.022197 1.039519 1.044507 1.055465 1.092925 1.114095 1.119066 1.135330 1.151357 1.163880 1.178488 1.195725 1.209284 1.223615 1.235755 1.245818 1.269311 1.309252 1.320176 1.332471 1.425547 1.470128 1.476848 1.611238 1.690190 1.744898 1.756272 1.788930 13.346895 14.008754 22.215314 22.390339 22.424395 22.470500 22.504319 22.531179 22.545944 22.549903 22.554907 22.565915 22.593368 22.641583 22.664780 22.676596 22.684638 22.706182 22.742952 22.751560 22.770455 22.804736 41.447615 41.491573 41.526980 41.545592 41.590323 29.114459 29.116074 29.116063 29.116523 29.117232 15.955748 15.953839 15.956296 15.954205 15.954922 15.956110 15.952682 15.953000 15.953260 15.952070 15.952184 15.955539 15.954705 15.953720 15.954208 15.955505 15.953732 15.953983 15.953445 15.953871 2.551114 2.506444 2.575497 2.846759 2.586499 1.543753 1.579965 1.596054 1.600236 1.528922 1.649195 1.641060 1.547510 1.698165 0.965034 1.523006 1.244857 1.741143 1.510926 1.450550 1.568411 1.630721 1.680837 1.552739 1.538022 1.374143 1.720691 1.410317 1.598286 1.588105 1.431288 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1.701418 1.653485 2.316532 1.948826 2.089945 1.950124 1.988546 2.105523 1.923762 1.603184 1.882121 2.089364 1.810189 2.052555 2.425935 2.077530 1.890351 2.246795 2.160953 2.189739 2.145511 2.198940 2.259615 1.949368 1.799398 2.077521 2.617055 2.529046 2.711801 2.641301 2.483730 2.773857 2.390956 2.210643 2.279970 2.399099 2.680062 2.474415 2.505519 2.396465 2.458472 2.520574 2.343478 2.444515 1.633400 2.263767 2.356555 2.233255 2.417707 1.768636 2.530637 2.763392 2.533868 2.377421 2.543482 2.550179 2.826822 2.797733 2.643037 2.774586 2.731684 2.708188 2.745384 2.801177 2.823055 2.766439 2.732457 2.698832 2.876095 2.757086 2.862827 2.626059 2.877315 2.936753 2.951509 2.710520 2.759498 2.808450 2.714314 2.969415 2.417330 2.623942 2.674111 2.701408 2.699018 2.811424 3.194301 2.705545 3.129942 2.831203 2.910382 2.863059 2.946320 4.801656 5.137004 5.178464 5.270727 5.409214 2.929484 2.995622 57.398195 57.403369 57.406693 57.404894 57.407551 57.389863 57.397894 57.396560 57.379150 57.394524 57.396664 57.396058 57.383895 57.400332 57.389151 57.387045 57.380127 57.385766 57.375567 57.395113 105.852318 105.844935 105.842078 105.839334 105.841563 1.144337965641D+03 PT8016.300S Tue Dec 5 10:44:40 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 I I O O O O O C C C C 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 0.201351 0.159973 -0.273404 -0.384042 -0.174704 -0.436436 -0.199195 0.271156 0.240757 0.208297 0.184361 0.369419 0.474601 -0.330908 -0.306043 0.113363 -0.875106 -0.855263 -0.381771 -0.391370 0.460162 -0.353123 0.197035 -0.334069 -0.226807 -0.227701 0.066727 0.255023 0.248928 0.269649 0.266444 0.256364 0.280751 0.244747 0.243811 0.347244 0.389778 0.00000 -10.06118 -10.01507 -10.01134 -10.00167 -9.97916 -9.97734 -9.96999 -9.96577 -9.96332 -9.95557 -9.95420 -9.94839 -9.94705 -9.94579 -9.94567 -9.94428 -9.94234 -9.93603 -9.93068 -9.91966 -1.03864 -1.03745 -1.00711 -0.95678 -0.92285 -0.83472 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.03914 0.97315 0.70355 1.05021 1.06523 0.30090 0.78149 0.83954 0.01276 0.02149 0.02644 1.03510 0.96035 0.69466 1.07779 1.04768 0.30776 0.80718 0.83639 0.01742 0.03107 0.03350 1.13230 0.85932 0.94840 0.90172 1.20652 0.98453 1.25444 0.36345 0.17006 0.44670 1.13231 0.85941 0.95005 0.90241 1.02030 1.14550 1.28974 0.20425 0.37319 0.50920 1.13256 0.85911 0.97652 0.87642 1.30719 1.06686 0.98090 0.41952 0.23778 0.36731 1.13235 0.85938 0.95205 0.89338 1.18024 1.26416 1.00264 0.41286 0.51186 0.22992 1.13255 0.85910 0.97597 0.87038 1.06561 1.02111 1.28348 0.22778 0.37252 0.42060 1.17437 0.81361 0.75416 0.46883 0.90099 0.93216 0.74699 -0.17269 -0.09601 0.22325 1.17425 0.81379 0.74666 0.46085 0.88422 0.92700 0.82907 -0.19648 -0.11505 0.22913 1.17428 0.81376 0.74842 0.49058 0.88864 0.93123 0.80916 -0.19452 -0.11438 0.22153 1.17434 0.81369 0.74681 0.51439 0.89707 0.77518 0.92321 -0.16708 0.23356 -0.10435 1.17438 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0.73674 0.95257 0.11749 0.21517 0.06948 1.17444 0.81411 0.75925 0.53615 0.91027 0.73913 0.94612 0.00317 0.21797 0.12385 1.17441 0.81413 0.75495 0.55186 0.93866 0.75688 0.91185 0.12771 0.23073 -0.03748 1.17462 0.81372 0.80176 0.27173 0.82508 0.73130 0.88721 0.09645 0.17025 0.14603 0.51352 0.23095 0.51359 0.23711 0.51342 0.21924 0.50908 0.22630 0.50958 0.23488 0.51020 0.20190 0.51394 0.24198 0.51395 0.24329 0.47068 0.18522 0.46999 0.13657 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 I I O O O O O C C C C 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 0.186106 0.151094 -0.267441 -0.386355 -0.224168 -0.438845 -0.229085 0.254338 0.246558 0.231299 0.193172 0.360389 0.401796 -0.348932 -0.312383 0.092145 -0.804823 -0.785534 -0.370797 -0.378617 0.424407 -0.347048 0.245502 -0.331124 -0.224455 -0.223687 0.081872 0.255532 0.249298 0.267346 0.264618 0.255542 0.287890 0.244077 0.242765 0.344106 0.393440 0.00000 2.37879363e+00 -3.01658660e+00 3.29097379e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0463 -7.6674 0.8365 9.8003 -154.8814 -216.7555 -172.8292 15.5517 3.6057 -0.3134 26.6073 -35.2668 8.6595 15.5517 3.6057 -0.3134 351.0679 -272.2857 -25.7170 207.2542 -94.4674 3.2292 181.5676 -35.4465 -11.3090 2.0198 -8413.9753 -7572.8875 -963.8379 470.1801 156.7039 787.6857 -189.4478 -136.9042 -109.3924 -2688.1516 -1729.0338 -1294.9623 -55.9461 19.6214 95.6621 0 -1165.6611339 4.844E-9 1.065E-5 19.7819013,-26.220011,6.4381096,11.5623149,2.6807519,-0.2329882 C01 [X(C20H10I2O5)] 2.3787936 -3.0165866 0.3290974 @ 0.000007108 0.000008970 0.000001089 0.000013092 0.000004089 0.000003631 0.000012481 0.000017352 -0.000002588 0.000005536 0.000023234 -0.000000591 0.000002341 0.000027182 0.000004744 -0.000007953 -0.000001522 0.000006334 0.000007919 0.000002688 -0.000006257 -0.000002984 0.000007233 0.000002715 -0.000013078 -0.000002978 0.000000005 0.000015513 -0.000016043 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-0.000000109 -0.000001314 0.000002651 574.0199399999999 AuxInfo=1/0/N:25,26,19,24,14,15,20,22,11,16,9,10,21,23,8,17,18,12,13,27,1,2,4,5,6,7,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,26.1/rA:37IIOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s3s9;s3s10;s9;s10;s11;s1s12;s2s13;s11;s14;s4s17s20;s15;s5s18s22;s16;s19;s24s25;s6s7s16;s14;s15;s19;s20;s22;s24;s25;s26;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000220818 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C20H10I2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 574.0199399999999 0 1 AuxInfo=1/0/N:25,26,19,24,14,15,20,22,11,16,9,10,21,23,8,17,18,12,13,27,1,2,4,5,6,7,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,26.1/rA:37IIOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s3s9;s3s10;s9;s10;s11;s1s12;s2s13;s11;s14;s4s17s20;s15;s5s18s22;s16;s19;s24s25;s6s7s16;s14;s15;s19;s20;s22;s24;s25;s26;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12204.inp" -scrdir="/scratch/" chk=000220818-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 000220818 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 37 127 127 16 16 16 16 16 12 12 12 12 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 1 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000170 0.000044 0.095147 0.019454 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.474273e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2248.0848188464 292 678 292 92 92 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 37 37 37 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 0 574.0199399999999 AuxInfo=1/0/N:25,26,19,24,14,15,20,22,11,16,9,10,21,23,8,17,18,12,13,27,1,2,4,5,6,7,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,26.1/rA:37IIOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s3s9;s3s10;s9;s10;s11;s1s12;s2s13;s11;s14;s4s17s20;s15;s5s18s22;s16;s19;s24s25;s6s7s16;s14;s15;s19;s20;s22;s24;s25;s26;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.648881 0.000000 3.183995 3.212446 0.000000 3.326035 7.509863 4.856987 0.000000 7.444416 3.273415 4.828058 9.684065 0.000000 8.668412 8.862591 6.519135 7.982226 8.362156 0.000000 6.463172 6.676340 4.290721 6.317768 6.701898 2.317830 0.000000 5.559682 5.552185 2.849780 5.687806 5.614510 4.396533 2.770062 0.000000 4.457515 5.611839 2.459457 4.237450 6.443131 4.946921 3.130019 1.450767 0.000000 5.604114 4.479240 2.476720 6.483442 4.213372 5.100962 3.332926 1.401498 2.470111 0.000000 6.946561 6.948992 4.350799 6.574518 6.530311 3.733439 2.960921 1.501591 2.547131 2.523087 0.000000 3.099717 4.578316 1.390535 3.733941 6.077318 6.001124 3.887409 2.476757 1.429740 2.836218 3.848365 0.000000 4.563966 3.086288 1.411964 6.137545 3.669248 6.156448 4.076983 2.479591 2.858559 1.460624 3.864564 2.436921 0.000000 4.965839 6.938914 3.732289 3.677038 7.861186 4.964559 3.588155 2.537133 1.425820 3.797436 2.979694 2.443044 4.282109 0.000000 6.951921 4.990743 3.772304 7.926701 3.659015 5.276578 3.949509 2.510810 3.826764 1.450962 2.966521 4.284615 2.477195 5.045646 0.000000 7.760530 7.849923 5.290597 7.145955 7.297009 2.405079 2.452596 2.580374 3.429231 3.508309 1.429189 4.733665 4.822828 3.576234 3.747012 0.000000 2.135691 5.190179 2.388023 2.469372 7.214741 6.883265 4.826453 3.783859 2.478463 4.245334 5.025154 1.409776 3.698624 2.830160 5.692356 5.810698 0.000000 5.157998 2.125433 2.396234 7.251617 2.432490 7.123543 5.100930 3.759821 4.241618 2.499339 5.021947 3.678478 1.384103 5.663628 2.865763 5.926049 4.782280 0.000000 7.699888 7.620706 5.153057 7.219817 7.002376 4.849448 4.373039 2.503460 3.418575 3.303706 1.417306 4.672670 4.619557 3.682123 3.494343 2.446852 5.791778 5.680986 0.000000 4.441537 7.363034 4.208203 2.390746 8.769409 5.984064 4.576202 3.809309 2.461542 4.930767 4.375894 2.818374 5.104123 1.396208 6.275547 4.893365 2.459300 6.435464 5.006406 0.000000 3.101190 6.607115 3.690702 1.385343 8.494963 6.874098 5.118857 4.303734 2.854026 5.118719 5.237336 2.441805 4.877347 2.442689 6.556053 5.876028 1.419205 6.073821 5.930772 1.422471 0.000000 7.361358 4.467316 4.235746 8.817289 2.403948 6.354338 4.979584 3.756903 4.932495 2.463393 4.339781 5.087855 2.823832 6.248247 1.373360 5.060311 6.447775 2.499777 4.781291 7.391291 7.485984 0.000000 6.635926 3.098754 3.767620 8.603403 1.278016 7.277944 5.559647 4.336786 5.190683 2.935927 5.288956 4.925914 2.489774 6.602372 2.509048 6.098663 6.143625 1.478477 5.818081 7.552198 7.364220 1.481275 0.000000 9.098110 9.178445 6.660264 8.217472 8.358859 2.733018 3.698973 3.868312 4.698670 4.756653 2.467797 6.064090 6.140933 4.613407 4.748947 1.420317 7.089988 7.192065 2.816690 5.875164 7.009125 6.017129 7.209886 0.000000 9.041083 8.980184 6.548176 8.276400 8.102906 5.017963 5.172017 3.817041 4.688281 4.607627 2.464797 6.012864 5.980713 4.693105 4.554353 2.831246 7.069776 6.989879 1.412563 5.965597 7.050229 5.786135 6.974057 2.439286 0.000000 9.672221 9.685649 7.199988 8.731628 8.726528 4.140773 4.903234 4.353758 5.216672 5.208916 2.853399 6.608581 6.634176 5.090875 5.095077 2.458001 7.641600 7.658485 2.448108 6.351812 7.531527 6.340998 7.600749 1.408581 1.413702 0.000000 7.459763 7.629497 5.173490 6.975305 7.292111 1.403599 1.253952 3.003670 3.601248 3.757990 2.530983 4.669135 4.819539 3.813052 4.118623 1.491555 5.649471 5.867161 3.817912 4.948387 5.766095 5.281854 6.135748 2.520534 4.322680 3.818240 0.000000 6.059706 7.788064 4.627101 4.546853 8.359475 4.491215 3.627046 2.773433 2.177379 4.163258 2.617430 3.435622 4.943737 1.093871 5.204170 2.997760 3.924029 6.320043 3.182879 2.157222 3.432607 6.509533 7.082627 3.792720 3.939213 4.202981 3.482882 0.000000 7.794476 6.085246 4.658187 8.411679 4.547996 4.821831 3.973750 2.745062 4.187320 2.191260 2.597850 4.936914 3.468291 5.200090 1.094582 3.191585 6.337507 3.960166 2.964605 6.531833 7.026467 2.146589 3.500945 3.950373 3.774023 4.205938 3.803764 5.126208 0.000000 7.379270 7.222110 4.889853 7.103380 6.720892 5.834044 5.051527 2.677136 3.455114 3.260590 2.168893 4.507253 4.386882 3.854436 3.528347 3.436910 5.598399 5.382350 1.095020 5.069555 5.836030 4.682060 5.572123 3.911704 2.177768 3.440440 4.696138 3.574945 3.224722 0.000000 5.260496 8.443925 5.299965 2.570539 9.840517 6.354273 5.262557 4.714678 3.462326 5.923128 5.040570 3.910672 6.181343 2.182133 7.217445 5.401087 3.434354 7.521519 5.562643 1.092833 2.161036 8.385925 8.613004 6.194734 6.332118 6.620801 5.487204 2.515677 7.375224 5.689812 0.000000 8.444113 5.284436 5.329684 9.890599 2.609289 6.794452 5.707206 4.666671 5.929923 3.468322 5.007729 6.167651 3.917854 7.195417 2.160795 5.597095 7.536208 3.474280 5.315642 8.390827 8.549161 1.095170 2.185785 6.370384 6.127456 6.615494 5.868936 7.358630 2.504608 5.263587 9.358051 0.000000 9.791657 9.916038 7.437197 8.809398 9.051960 2.325198 3.958731 4.742594 5.500151 5.593031 3.447752 6.830543 6.936766 5.335209 5.539506 2.165998 7.799265 7.955221 3.909392 6.508078 7.658688 6.742553 7.939700 1.092901 3.437099 2.181377 2.704949 4.501316 4.734214 5.004380 6.742317 7.031974 0.000000 9.707472 9.599261 7.268759 8.914427 8.638594 6.083467 6.249034 4.677445 5.493271 5.376788 3.451125 6.759357 6.694021 5.464360 5.250438 3.926410 7.775923 7.639057 2.174151 6.659367 7.733441 6.382564 7.566358 3.434525 1.095198 2.181580 5.417850 4.724927 4.479359 2.502928 6.970693 6.645788 4.348776 0.000000 10.735952 10.751493 8.293940 9.656362 9.660110 4.763254 5.849510 5.448383 6.284220 6.278494 3.948133 7.685926 7.712834 6.064938 6.071141 3.448895 8.685569 8.706077 3.442006 7.267115 8.502710 7.260946 8.574187 2.174312 2.181743 1.094736 4.693592 5.113059 5.118856 4.347546 7.432398 7.432633 2.517860 2.518701 0.000000 2.669038 7.152026 4.831662 0.998355 9.594309 8.619535 6.796514 6.142467 4.718710 6.758650 7.181551 3.926686 6.199030 4.409835 8.209015 7.812239 2.529975 7.178090 7.857178 3.241723 1.971906 8.973755 8.594715 8.960829 8.994350 9.498884 7.573922 5.364101 8.801395 7.670526 3.552600 10.063911 9.568740 9.632718 10.459222 0.000000 8.637900 8.872003 6.664043 8.056871 8.515418 0.994787 2.378460 4.893799 5.316293 5.492968 4.478433 6.199565 6.376657 5.374962 5.725716 3.260771 6.993493 7.277254 5.696718 6.259770 7.018300 6.692997 7.483078 3.725041 5.971003 5.133358 1.963822 5.046338 5.405514 6.629744 6.639745 7.153347 3.284847 7.046706 5.751190 8.633896 0.000000 C20H10I2O5 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 0 574.0199399999999 AuxInfo=1/0/N:25,26,19,24,14,15,20,22,11,16,9,10,21,23,8,17,18,12,13,27,1,2,4,5,6,7,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,26.1/rA:37IIOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s3s9;s3s10;s9;s10;s11;s1s12;s2s13;s11;s14;s4s17s20;s15;s5s18s22;s16;s19;s24s25;s6s7s16;s14;s15;s19;s20;s22;s24;s25;s26;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1386338 0.0892064 0.0597332 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= 16290 NPrTT= 84003 LenC2= 14327 LenP2D= 45523. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 292 RedAO= T EigKep= 2.92D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 282 282 282 282 282 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1165.25151598132 -1165.19804077585 0.053475205463 -1164.97542529982 0.222615476037 -1162.74362137978 2.231803920039 -1165.40989709179 -2.666275712016 -1165.48271757158 -0.072820479787 -1165.43061660189 0.052100969695 -1165.64024258294 -0.209625981059 -1165.65547788316 -0.015235300218 -1165.66074629626 -0.005268413100 -1165.66119609145 -0.000449795183 -1165.66126478031 -0.000068688860 -1165.66128414450 -0.000019364195 -1165.66128557648 -0.000001431977 -1165.66128593741 -0.000000360928 -1165.66128606859 -0.000000131182 -1165.66128615069 -0.000000082106 -1165.66128616072 -0.000000010025 -1165.66128616209 -0.000000001372 -1165.66128616226 -0.000000000165 -1165.66128616217 0.000000000081 -1165.66128616 21 1.144338069616e+03 -7.206306270027e+03 2.648222095402e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855155. IVT= 278392 IEndB= 278392 NGot= 939524096 MDV= 24245674 LenX= 24245674 LenY= 24159969 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523430 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927588197. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 2.84D+03 3.93D+01. AX will form 111 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 111 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 9.03D+02 4.66D+00. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 111 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 4.50D+00 2.06D-01. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 111 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 8.02D-03 8.70D-03. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 104 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 4.51D-06 1.97D-04. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 32 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 3.59D-10 1.28D-06. 3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 4.76D-14 2.06D-08. 2 vectors produced by pass 7 Test12= 1.84D-14 1.00D-09 XBig12= 4.06D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 585 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 326.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 412.210 26.135 401.252 -23.619 1.286 167.211 815.532 195.9471197 .652 -62.027 -10.696 314.937 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6010.100S Tue Dec 5 11:11:44 2017 -18.85134 -18.83059 -18.82369 -18.78771 -18.73114 -10.06117 -10.01507 -10.01133 -10.00166 -9.97915 -9.97733 -9.96999 -9.96576 -9.96330 -9.95557 -9.95420 -9.94839 -9.94705 -9.94578 -9.94566 -9.94427 -9.94233 -9.93602 -9.93067 -9.91965 -1.03863 -1.03744 -1.00710 -0.95677 -0.92284 -0.83471 -0.82076 -0.80481 -0.76208 -0.73882 -0.73318 -0.71872 -0.70552 -0.69562 -0.66315 -0.64211 -0.62873 -0.62017 -0.60921 -0.59510 -0.57934 -0.55962 -0.55006 -0.53443 -0.51909 -0.50280 -0.49789 -0.47873 -0.46258 -0.45850 -0.44624 -0.44166 -0.43637 -0.42739 -0.42434 -0.42180 -0.41278 -0.40808 -0.40091 -0.39014 -0.38697 -0.36855 -0.36792 -0.36558 -0.35775 -0.35401 -0.35256 -0.34490 -0.34334 -0.33502 -0.33223 -0.33136 -0.31477 -0.30801 -0.29724 -0.28555 -0.26888 -0.26615 -0.26483 -0.26301 -0.26021 -0.24364 -0.23260 -0.21830 -0.21645 -0.19013 -0.18899 -0.12780 -0.11700 -0.09137 -0.07913 -0.06903 -0.05525 -0.05410 -0.04250 -0.02503 0.00089 0.00262 0.02091 0.02708 0.03807 0.05426 0.05604 0.06654 0.06969 0.06984 0.07522 0.07780 0.08562 0.09427 0.10001 0.10113 0.10928 0.11413 0.12350 0.12831 0.13287 0.13912 0.14923 0.15386 0.15990 0.16431 0.17137 0.17862 0.18189 0.18777 0.19432 0.20082 0.21119 0.22722 0.22977 0.23247 0.23798 0.24232 0.25313 0.25510 0.26063 0.26947 0.27475 0.28058 0.28617 0.28934 0.29877 0.30376 0.31268 0.31372 0.32027 0.32580 0.32968 0.33398 0.33910 0.34237 0.34562 0.35264 0.35553 0.36051 0.36400 0.36608 0.37268 0.37671 0.37993 0.38229 0.39161 0.39374 0.39699 0.39876 0.40282 0.40786 0.41498 0.42702 0.43721 0.44436 0.44549 0.44957 0.46673 0.47415 0.47541 0.48275 0.49326 0.49653 0.50107 0.50778 0.51126 0.51387 0.52345 0.54010 0.55307 0.55900 0.56963 0.57941 0.58335 0.58586 0.59599 0.60072 0.61304 0.62371 0.63469 0.64249 0.65531 0.65717 0.66729 0.67574 0.68126 0.69843 0.71901 0.72244 0.74278 0.75613 0.76507 0.77231 0.77841 0.79360 0.79776 0.80923 0.81620 0.84098 0.84748 0.85419 0.86563 0.88343 0.89289 0.89492 0.90952 0.91655 0.92918 0.94324 0.95354 0.96950 0.97923 0.99975 1.00614 1.01709 1.02221 1.03949 1.04450 1.05547 1.09292 1.11412 1.11907 1.13534 1.15134 1.16383 1.17850 1.19572 1.20921 1.22363 1.23578 1.24587 1.26925 1.30927 1.32019 1.33249 1.42555 1.47012 1.47687 1.61122 1.69020 1.74489 1.75627 1.78895 13.34699 14.00874 22.21532 22.39035 22.42440 22.47051 22.50433 22.53119 22.54595 22.54991 22.55492 22.56592 22.59338 22.64160 22.66479 22.67661 22.68465 22.70619 22.74296 22.75157 22.77046 22.80474 41.44763 41.49158 41.52699 41.54560 41.59033 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 I I O O O O O C C C C 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 0.186173 0.151228 -0.267347 -0.386362 -0.224137 -0.438875 -0.229072 0.254251 0.246657 0.231271 0.193244 0.360252 0.401585 -0.348981 -0.312225 0.092349 -0.804895 -0.785428 -0.370780 -0.378497 0.424313 -0.347087 0.245311 -0.331322 -0.224408 -0.223767 0.081832 0.255589 0.249313 0.267344 0.264593 0.255582 0.287918 0.244053 0.242790 0.344102 0.393434 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 I I O O O O O C C C C C C C C C C C C C C C C C C C C 0.186173 0.151228 -0.267347 -0.042260 -0.224137 -0.045441 -0.229072 0.254251 0.246657 0.231271 0.193244 0.360252 0.401585 -0.093392 -0.062911 0.092349 -0.804895 -0.785428 -0.103437 -0.113904 0.424313 -0.091505 0.245311 -0.043403 0.019645 0.019022 0.081832 0.00000 2.94869774e+00 2.43691538e+00 -4.78228466e-01 4.12210241e+02 2.61348387e+01 4.01252294e+02 -2.36188000e+01 1.28581532e+00 1.67210884e+02 -3.6456 -0.0006 -0.0004 -0.0003 4.8692 5.4726 14.8095 26.9053 30.1845 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7274 26.8071 30.1809 46.6109 52.5968 55.6622 67.9957 99.1797 107.6877 114.5067 123.3452 130.6017 162.0920 200.7047 217.6200 220.2613 236.2747 255.4006 284.8843 293.4108 302.2935 320.2892 335.8295 384.8478 388.0357 416.1431 457.8886 473.1851 485.7698 497.7978 503.6283 517.8360 518.8175 575.0443 585.9907 593.9362 594.2114 607.3244 615.6891 618.3983 627.6766 669.2999 691.2256 706.1219 730.5192 751.1646 758.5258 769.0126 771.1106 782.8226 795.1532 827.3841 838.1456 896.0663 921.3413 925.6659 945.9626 958.2226 979.8866 981.7532 1002.2062 1009.5429 1012.9464 1041.6076 1086.3465 1101.9479 1124.7564 1145.2316 1161.4668 1169.6725 1180.5709 1189.3471 1219.0330 1270.3151 1273.3919 1310.9271 1317.8906 1318.3105 1362.0340 1368.9502 1372.1198 1409.7455 1423.9426 1429.7213 1465.1406 1480.1374 1500.2769 1536.3670 1546.9553 1565.3894 1575.5910 1596.1658 1601.6237 1633.2122 1639.2931 3138.4226 3141.9109 3151.6934 3156.9064 3166.4771 3168.1419 3184.4342 3184.5526 3415.0812 3532.0253 7.8396 8.4230 13.1139 7.5434 10.1514 66.3539 8.9054 6.5918 17.9144 11.4599 4.7744 5.6768 8.0610 14.9357 10.2420 7.1047 7.2278 5.0284 8.0018 5.8355 9.4438 6.5347 8.6837 7.3869 7.6866 3.1587 6.4411 5.7596 5.0896 1.1984 4.4684 4.7897 4.5931 6.3254 5.8438 2.7623 1.7877 5.4764 4.4114 5.9793 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