Gaussian 09 GINC-KIMIK2033 CBGUSER 000212268 EM64L-G09RevD.01 18-Nov-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 351.19870959999975 0 1 AuxInfo=1/0/N:22,24,21,19,17,18,20,15,25,14,12,11,13,26,16,23,1,2,3,6,7,8,9,10,5,4/E:(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,22.2,24.2,25.1/rA:38FFFOO1NN2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3HHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;;s6;s4s11;;s12s14;s5s6s11;s12;s11;s14;s13;s17s19;s18;s1s2s3s14;s20s22;s4;s7s8s25;s15;s6;s17;s18;s19;s20;s21;s22;s24;s25;s25;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4056.inp" -scrdir="/scratch/" chk=000212268.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 000212268 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 19 19 19 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 5 6 6 6 7 7 8 8 9 9 11 11 11 12 12 13 14 14 14 15 17 17 18 18 19 19 20 20 21 22 22 24 25 25 25 23 23 23 13 25 16 12 16 28 9 26 10 26 10 38 13 16 18 15 17 20 15 19 23 27 21 29 22 30 21 31 24 32 33 24 34 35 26 36 37 1.3429 1.3455 1.3465 1.3865 1.4453 1.2179 1.4256 1.4111 1.0324 1.3576 1.367 1.2932 1.4247 1.3717 1.0209 1.4095 1.4938 1.406 1.4113 1.409 1.3996 1.3984 1.398 1.5078 1.0917 1.3924 1.0979 1.3953 1.0961 1.401 1.0893 1.3962 1.0883 1.0915 1.4001 1.089 1.0919 1.4883 1.1088 1.1149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 12 12 16 9 10 7 7 10 8 13 13 16 6 6 15 4 4 11 15 15 19 12 12 14 5 5 6 12 12 21 11 11 22 14 14 21 13 13 24 17 17 19 18 18 24 1 1 1 2 2 3 20 20 22 4 4 4 26 26 36 7 7 8 4 6 6 6 7 8 9 9 9 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 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 25 16 28 28 26 26 10 38 38 9 16 18 18 15 17 17 11 20 20 19 23 23 14 27 27 6 11 11 21 29 29 22 30 30 21 31 31 24 32 32 19 33 33 24 34 34 2 3 14 3 14 14 22 35 35 26 36 37 36 37 37 8 25 25 119.4413 126.1046 115.4485 118.2768 103.852 107.3943 111.6579 122.8536 125.4874 108.0494 125.2694 117.7066 117.02 116.9177 122.9993 120.0794 113.7543 124.0401 122.1692 121.0022 117.9319 121.0658 119.2511 120.1306 120.6183 122.2639 122.5643 115.0661 119.4424 120.145 120.4125 120.8392 118.6786 120.4822 119.148 121.475 119.377 118.5606 121.2076 120.2317 121.0762 119.4618 119.462 120.0922 119.8934 120.0145 103.402 103.2858 116.6417 103.5359 114.2085 114.169 120.5661 119.5192 119.9144 109.7337 111.1975 100.9327 112.2415 111.89 110.3138 109.0453 126.8809 124.0731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 13 13 13 16 16 28 28 12 12 28 28 26 26 9 9 26 10 10 7 38 16 16 18 18 13 13 18 18 13 13 16 16 6 6 17 17 6 6 15 15 4 4 11 11 19 19 23 23 15 15 23 23 15 15 15 19 19 19 12 12 29 29 11 11 30 30 14 14 31 31 13 13 32 32 18 18 34 34 4 4 36 36 37 37 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 25 25 25 25 25 25 13 13 25 25 25 12 12 12 12 16 16 16 16 9 9 26 26 10 26 26 10 10 13 13 13 13 16 16 16 16 18 18 18 18 15 15 15 15 17 17 17 17 20 20 20 20 15 15 15 15 19 19 19 19 23 23 23 23 23 23 21 21 21 21 22 22 22 22 21 21 21 21 24 24 24 24 24 24 24 24 26 26 26 26 26 26 11 20 26 36 37 15 17 15 17 5 11 5 11 10 38 8 25 9 7 25 8 8 4 20 4 20 5 6 5 6 22 30 22 30 14 27 14 27 21 29 21 29 24 32 24 32 12 27 12 27 21 31 21 31 1 2 3 1 2 3 19 33 19 33 24 34 24 34 17 33 17 33 22 35 22 35 20 35 20 35 7 8 7 8 7 8 -163.8331 18.3271 76.0911 -48.6889 -165.6992 179.7447 -0.9445 4.5948 -176.0944 1.2338 177.5852 176.2606 -7.388 -0.2584 -179.9003 0.0837 -179.6224 -0.2767 0.1234 179.8396 0.3498 179.9804 4.5147 -177.5999 -174.7353 3.1501 -149.2902 34.3707 29.9644 -146.3747 -2.326 177.7445 178.3613 -1.5681 179.0414 -0.9339 -0.2907 179.7341 -179.1577 0.9337 0.1321 -179.7765 175.6967 -4.4301 -1.9675 177.9058 0.2677 -179.7571 -179.7925 0.1826 -0.0843 179.8663 179.9778 -0.0716 178.165 -61.1799 57.7044 -1.8953 118.7598 -122.3559 0.0544 -179.9343 179.9628 -0.026 0.3937 -179.5904 -179.6781 0.3378 -0.0794 179.9093 179.969 -0.0423 -0.0891 -179.9078 -179.9637 0.2177 0.8583 -179.3238 -179.1576 0.6603 55.1842 -124.4804 179.3587 -0.306 -55.9943 124.3411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 228 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 38 38 38 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= 85660 LenC2= 13416 LenP2D= 41973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.27D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00154 0.00583 0.00795 0.00891 0.01338 0.01458 0.01577 0.01594 0.01649 0.01769 0.01848 0.01912 0.02027 0.02033 0.02070 0.02075 0.02084 0.02092 0.02101 0.02112 0.02118 0.02123 0.02128 0.02144 0.02333 0.03131 0.03489 0.04009 0.06558 0.06813 0.07150 0.07622 0.10454 0.10792 0.12142 0.14248 0.14832 0.15731 0.15977 0.15989 0.15999 0.16006 0.16008 0.16064 0.16112 0.16212 0.20036 0.21637 0.22005 0.22031 0.22540 0.23125 0.23439 0.23731 0.24030 0.24584 0.24895 0.24969 0.25072 0.25252 0.25766 0.26701 0.26970 0.30714 0.31843 0.32156 0.32551 0.32811 0.33790 0.34090 0.34273 0.34585 0.34617 0.34640 0.34792 0.34942 0.35024 0.35907 0.36272 0.37971 0.39510 0.39934 0.41107 0.41541 0.41817 0.42437 0.43059 0.43661 0.44178 0.44433 0.44924 0.45130 0.45322 0.45565 0.46070 0.46451 0.47098 0.47824 0.50185 0.51653 0.53493 0.55231 0.55848 0.59238 0.63105 0.87103 0.91956 RFO step: Lambda=-1.33335383D-07. 1 2 3 0.00133935 0.00000138 0.00000000 0.00000037 0.00000008 0.00000008 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 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 2.67619 2.68125 2.69884 2.68859 2.79259 2.40447 2.67275 2.63308 1.95004 2.57778 2.58717 2.55871 2.64030 2.63150 1.92878 2.70193 2.86269 2.68215 2.68472 2.69048 2.67083 2.66167 2.67475 2.83472 2.07065 2.66587 2.06182 2.65898 2.06912 2.66518 2.06684 2.66747 2.06609 2.06904 2.66945 2.06791 2.06968 2.83095 2.08556 2.08027 2.10026 2.23456 2.04858 2.00000 1.76693 1.87523 2.00490 2.14254 2.13575 1.81721 2.22230 2.04923 2.01165 2.03886 2.16280 2.08153 2.03803 2.12953 2.11562 2.11126 2.08377 2.08740 2.09722 2.09646 2.08949 2.14953 2.10347 2.03013 2.08648 2.07625 2.12045 2.12937 2.03102 2.12279 2.06872 2.10175 2.11267 2.08782 2.11443 2.08021 2.12114 2.07686 2.08518 2.08335 2.09741 2.10240 1.85970 1.83922 1.97114 1.83886 1.97263 1.97093 2.10081 2.07864 2.10368 1.97321 1.92307 1.81287 1.92399 1.91499 1.91233 1.96049 2.15524 2.16742 2.94918 -0.19372 1.47697 -0.68460 -2.73151 -3.12804 0.01516 0.02459 -3.11539 -0.00125 3.12939 3.12956 -0.02298 -0.00536 3.13827 0.00582 3.13849 0.00094 -0.00448 -3.13708 0.00291 -3.14071 0.01580 -3.12450 -3.12558 0.01731 -3.09467 0.05756 0.04671 -3.08424 -0.00321 3.13441 3.13856 -0.00699 -3.13353 0.00101 0.00653 3.14107 3.13357 -0.00399 -0.00638 3.13925 3.12418 -0.05892 -0.01878 3.08131 -0.00412 -3.13869 -3.10381 0.04481 0.00149 3.13246 3.10109 -0.05112 -2.58263 -0.46967 1.61575 0.60029 2.71325 -1.48451 0.00388 -3.13626 3.14133 0.00120 -0.00925 3.13982 3.13652 0.00240 -0.00139 3.13874 -3.13229 0.00784 0.00581 3.13710 -3.09509 0.03619 0.00797 -3.12317 -3.14112 0.01092 1.40628 -1.74529 -2.71585 0.41577 -0.60828 2.52334 0.00006 -0.00001 -0.00011 0.00003 0.00000 0.00004 0.00002 0.00003 -0.00001 0.00000 0.00015 0.00009 -0.00005 -0.00006 0.00001 0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00006 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00003 0.00001 0.00002 0.00005 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00006 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -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 0.00000 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 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.67278 2.63310 1.95006 2.57773 2.58743 2.55889 2.64016 2.63132 1.92879 2.70195 2.86259 2.68218 2.68471 2.69047 2.67079 2.66169 2.67480 2.83467 2.07066 2.66589 2.06182 2.65896 2.06913 2.66514 2.06684 2.66752 2.06609 2.06904 2.66943 2.06791 2.06968 2.83093 2.08556 2.08027 2.10024 2.23457 2.04858 1.99998 1.76698 1.87520 2.00486 2.14254 2.13578 1.81731 2.22236 2.04917 2.01165 2.03886 2.16283 2.08149 2.03799 2.12950 2.11570 2.11123 2.08380 2.08740 2.09725 2.09653 2.08938 2.14956 2.10338 2.03019 2.08651 2.07624 2.12043 2.12937 2.03096 2.12285 2.06872 2.10170 2.11271 2.08776 2.11446 2.08023 2.12115 2.07684 2.08520 2.08338 2.09741 2.10237 1.85974 1.83918 1.97108 1.83889 1.97271 1.97089 2.10081 2.07865 2.10367 1.97314 1.92307 1.81291 1.92391 1.91512 1.91235 1.96041 2.15543 2.16731 2.94728 -0.19575 1.47848 -0.68292 -2.72987 -3.12811 0.01518 0.02482 -3.11507 -0.00119 3.12951 3.12932 -0.02316 -0.00539 3.13825 0.00590 3.13856 0.00102 -0.00459 -3.13717 0.00288 -3.14075 0.01545 -3.12471 -3.12578 0.01724 -3.09421 0.05796 0.04703 -3.08399 -0.00322 3.13437 3.13869 -0.00690 -3.13354 0.00096 0.00643 3.14093 3.13345 -0.00410 -0.00641 3.13923 3.12440 -0.05865 -0.01870 3.08144 -0.00397 -3.13850 -3.10385 0.04481 0.00141 3.13245 3.10121 -0.05094 -2.58337 -0.47036 1.61513 0.59936 2.71237 -1.48533 0.00398 -3.13626 3.14142 0.00119 -0.00920 3.13986 3.13660 0.00247 -0.00144 3.13879 -3.13241 0.00782 0.00577 3.13707 -3.09518 0.03612 0.00794 -3.12321 -3.14114 0.01090 1.40556 -1.74603 -2.71670 0.41490 -0.60909 2.52251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000021 0.005524 0.001339 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.927454e-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 2 3 4 4 5 6 6 6 7 7 8 8 9 9 11 11 11 12 12 13 14 14 14 15 17 17 18 18 19 19 20 20 21 22 22 24 25 25 25 23 23 23 13 25 16 12 16 28 9 26 10 26 10 38 13 16 18 15 17 20 15 19 23 27 21 29 22 30 21 31 24 32 33 24 34 35 26 36 37 1.4162 1.4189 1.4282 1.4227 1.4778 1.2724 1.4144 1.3934 1.0319 1.3641 1.3691 1.354 1.3972 1.3925 1.0207 1.4298 1.5149 1.4193 1.4207 1.4237 1.4133 1.4085 1.4154 1.5001 1.0957 1.4107 1.0911 1.4071 1.0949 1.4104 1.0937 1.4116 1.0933 1.0949 1.4126 1.0943 1.0952 1.4981 1.1036 1.1008 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 12 12 16 9 10 7 7 10 8 13 13 16 6 6 15 4 4 11 15 15 19 12 12 14 5 5 6 12 12 21 11 11 22 14 14 21 13 13 24 17 17 19 18 18 24 1 1 1 2 2 3 20 20 22 4 4 4 26 26 36 7 7 8 4 6 6 6 7 8 9 9 9 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 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 25 16 28 28 26 26 10 38 38 9 16 18 18 15 17 17 11 20 20 19 23 23 14 27 27 6 11 11 21 29 29 22 30 30 21 31 31 24 32 32 19 33 33 24 34 34 2 3 14 3 14 14 22 35 35 26 36 37 36 37 37 8 25 25 120.3361 128.0309 117.3751 114.5914 101.2374 107.443 114.8723 122.7584 122.3692 104.1186 127.3285 117.4124 115.2591 116.8179 123.9194 119.2627 116.7708 122.013 121.2161 120.9665 119.3912 119.5991 120.1616 120.1183 119.7188 123.1592 120.5197 116.3181 119.5467 118.9602 121.4927 122.0036 116.3688 121.6272 118.5289 120.4213 121.047 119.6231 121.1478 119.187 121.5326 118.9955 119.4719 119.3671 120.1727 120.4588 106.5531 105.3795 112.9378 105.3591 113.0236 112.926 120.3677 119.0974 120.5322 113.0569 110.184 103.8697 110.2368 109.7211 109.5686 112.3276 123.4863 124.184 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 25 25 13 13 13 16 16 28 28 12 12 28 28 26 26 9 9 26 10 10 7 38 16 16 18 18 13 13 18 18 13 13 16 16 6 6 17 17 6 6 15 15 4 4 11 11 19 19 23 23 15 15 23 23 15 15 15 19 19 19 12 12 29 29 11 11 30 30 14 14 31 31 13 13 32 32 18 18 34 34 4 4 36 36 37 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 25 25 25 25 25 13 13 25 25 25 12 12 12 12 16 16 16 16 9 9 26 26 10 26 26 10 10 13 13 13 13 16 16 16 16 18 18 18 18 15 15 15 15 17 17 17 17 20 20 20 20 15 15 15 15 19 19 19 19 23 23 23 23 23 23 21 21 21 21 22 22 22 22 21 21 21 21 24 24 24 24 24 24 24 24 26 26 26 26 26 11 20 26 36 37 15 17 15 17 5 11 5 11 10 38 8 25 9 7 25 8 8 4 20 4 20 5 6 5 6 22 30 22 30 14 27 14 27 21 29 21 29 24 32 24 32 12 27 12 27 21 31 21 31 1 2 3 1 2 3 19 33 19 33 24 34 24 34 17 33 17 33 22 35 22 35 20 35 20 35 7 8 7 8 7 168.9754 -11.0994 84.6241 -39.2245 -156.5042 -179.2235 0.8688 1.4088 -178.4989 -0.0717 179.3008 179.3108 -1.3166 -0.3071 179.8094 0.3334 179.8223 0.0538 -0.2567 -179.7414 0.1667 -179.9493 0.9053 -179.0205 -179.0826 0.9916 -177.3118 3.298 2.6763 -176.7139 -0.1842 179.5886 179.8264 -0.4008 -179.5382 0.0581 0.374 179.9703 179.5401 -0.2287 -0.3654 179.8657 179.0021 -3.376 -1.076 176.5459 -0.236 -179.8339 -177.835 2.5672 0.0853 179.477 177.6794 -2.929 -147.9736 -26.9103 92.5759 34.3942 155.4575 -85.0563 0.2221 -179.6944 179.9849 0.0685 -0.53 179.8984 179.7091 0.1375 -0.0794 179.8366 -179.467 0.449 0.3329 179.7425 -177.3359 2.0738 0.4567 -178.9445 -179.973 0.6259 80.5737 -99.9978 -155.6067 23.8219 -34.852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 351.19870959999975 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0.81377 0.77448 0.30372 0.84265 0.91104 0.80416 0.07383 -0.10166 0.10732 1.17426 0.81403 0.75475 0.38182 0.89361 0.90968 0.84192 -0.12991 -0.15336 0.19692 1.17427 0.81393 0.74350 0.59964 0.91130 0.93708 0.80202 0.11569 0.24076 0.24364 1.17444 0.81392 0.78926 0.24044 0.88485 0.86994 0.76904 0.08677 0.06474 0.15828 1.17434 0.81404 0.75379 0.55345 0.95955 0.91185 0.76342 0.08023 0.11956 0.21087 1.17439 0.81396 0.75605 0.55363 0.87992 0.95197 0.78249 0.05759 0.18649 0.18045 1.17433 0.81406 0.74982 0.56237 0.95430 0.90282 0.77874 0.18393 0.07449 0.22919 1.17427 0.81409 0.74802 0.50600 0.88021 0.94344 0.83681 0.07950 0.16723 0.21078 1.17438 0.81407 0.75538 0.52759 0.92121 0.93721 0.76291 -0.06209 0.13792 0.23361 1.17435 0.81414 0.75272 0.52348 0.90151 0.91513 0.81590 0.11932 0.01266 0.21946 1.17465 0.81374 0.82416 0.26008 0.83812 0.82053 0.71759 0.11001 0.11727 0.08795 1.17441 0.81409 0.75782 0.52748 0.90007 0.92171 0.79046 0.14362 0.00336 0.18910 1.17432 0.81417 0.74440 0.65699 0.98419 0.71338 0.92808 0.18577 0.04465 0.13521 1.17444 0.81398 0.79037 0.32855 0.82146 0.83414 0.89742 0.08844 0.15989 -0.01040 0.51302 0.21232 0.48225 0.15422 0.50091 0.18293 0.51066 0.21557 0.51452 0.22130 0.51626 0.23698 0.51673 0.24596 0.51740 0.24236 0.51653 0.24586 0.50732 0.24869 0.50366 0.23311 0.47699 0.14227 -2.6097 1.9344 1.4443 3.5551 -153.4639 -149.3164 -145.9605 -4.8819 2.3912 -3.7907 -3.8837 0.2639 3.6198 -4.8819 2.3912 -3.7907 -116.9104 -53.9188 41.6222 82.9717 -32.1787 42.0618 28.8429 5.7481 -17.4530 62.0544 -8522.0924 -4305.1957 -1033.7514 388.7262 539.2687 589.1269 -634.1597 774.7219 -524.6788 -2020.3743 -1594.6727 -855.5527 -206.3926 286.2948 227.9003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.19870959999975 AuxInfo=1/0/N:22,24,21,19,17,18,20,15,25,14,12,11,13,26,16,23,1,2,3,6,7,8,9,10,5,4/E:(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,22.2,24.2,25.1/rA:38FFFOO1NN2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3HHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;;s6;s4s11;;s12s14;s5s6s11;s12;s11;s14;s13;s17s19;s18;s1s2s3s14;s20s22;s4;s7s8s25;s15;s6;s17;s18;s19;s20;s21;s22;s24;s25;s25;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272371 0.000000 2.262302 2.264123 0.000000 7.544424 5.814655 6.863669 0.000000 7.711708 7.128145 7.412464 4.257264 0.000000 6.045001 5.013946 5.586736 2.652004 2.345183 0.000000 8.158039 6.042840 6.865047 3.265799 7.102177 5.196835 0.000000 10.042759 7.958637 8.938604 3.452623 7.371489 5.962390 2.297796 0.000000 9.376173 7.276502 7.924472 4.328905 8.059313 6.337034 1.364100 2.166183 0.000000 10.464169 8.359585 9.124871 4.483894 8.255152 6.787423 2.323318 1.354012 1.392531 0.000000 8.488915 7.258219 7.931919 2.429209 2.423119 2.471421 5.392707 5.155068 6.222478 6.156696 0.000000 4.838353 4.215335 4.547500 3.867455 2.961090 1.414357 5.963015 7.086890 7.159703 7.805345 3.838263 0.000000 8.629113 7.072592 7.966907 1.422742 3.762016 3.002503 4.253795 3.790864 5.049080 4.885153 1.429800 4.403474 0.000000 2.431386 2.434798 2.441093 5.563807 5.349955 3.715357 6.714169 8.378724 7.949354 8.898486 6.185113 2.452150 6.478576 0.000000 3.666912 2.809827 3.306186 4.167036 4.360137 2.414922 5.593090 7.087320 6.849714 7.689635 4.854707 1.420693 5.075075 1.408497 0.000000 7.327501 6.400829 6.896188 2.990012 1.272390 1.393364 5.874609 6.168351 6.866278 7.074767 1.514868 2.523912 2.639310 4.965029 3.752975 0.000000 5.064104 5.058793 5.028121 5.136864 2.883725 2.504959 7.337376 8.398694 8.492327 9.115681 4.567440 1.423742 5.435485 2.824440 2.454151 3.068471 0.000000 9.761604 8.640465 9.223623 3.717822 2.773581 3.729174 6.521494 5.922474 7.180682 6.911940 1.419335 4.994249 2.434634 7.417040 6.143295 2.478768 5.454671 0.000000 2.852239 3.705245 3.249409 6.515734 5.322153 4.263076 7.960706 9.516115 9.168612 10.068951 6.672011 2.850638 7.226944 1.415419 2.457407 5.274973 2.461764 7.745220 0.000000 9.962502 8.294163 9.241212 2.480655 4.898056 4.412778 4.548297 3.329214 5.033627 4.482889 2.477194 5.815905 1.413341 7.860346 6.452779 3.913490 6.822223 2.816286 8.637830 0.000000 4.236056 4.838357 4.486065 6.314814 4.245257 3.771559 8.209296 9.502712 9.387623 10.144006 5.963997 2.449096 6.761337 2.428851 2.813904 4.473993 1.410717 6.863268 1.410352 8.163295 0.000000 10.959744 9.670747 10.350235 4.246316 4.179386 4.937098 6.734578 5.657165 7.189734 6.654610 2.472081 6.274961 2.824338 8.651733 7.325199 3.804537 6.833930 1.407071 9.074773 2.450327 8.244414 0.000000 1.416178 1.418859 1.428165 6.309936 6.771784 4.924629 6.830781 8.734087 8.035627 9.123530 7.342674 3.820562 7.415363 1.500070 2.511557 6.259818 4.323873 8.650644 2.520132 8.733465 3.804581 9.807576 0.000000 11.044978 9.512118 10.352052 3.759131 5.058612 5.205919 5.858252 4.462525 6.201264 5.507472 2.852183 6.614687 2.441783 8.840352 7.451677 4.361250 7.419306 2.434094 9.465056 1.411565 8.813604 1.412611 9.838801 0.000000 7.995135 6.002975 7.306583 1.477778 5.718246 3.990899 2.526214 2.558977 3.571154 3.660699 3.790288 5.039390 2.516316 6.325775 5.011431 4.454084 6.391286 4.943273 7.450231 2.929148 7.455207 5.177250 6.784380 4.335781 0.000000 8.653740 6.567507 7.613917 2.482359 6.605604 4.899106 1.369069 1.397187 2.112581 2.218027 4.605559 5.905257 3.291834 7.040194 5.776314 5.351285 7.269917 5.646395 8.220346 3.373965 8.297213 5.711185 7.357598 4.719528 1.498072 0.000000 3.986384 2.465397 3.402154 3.599531 4.875880 2.627499 4.643477 6.246025 5.935484 6.817082 4.826051 2.186616 4.730232 2.171340 1.095740 4.018192 3.450439 6.206534 3.445406 6.026574 3.909595 7.248365 2.711744 7.165838 4.195379 4.889742 0.000000 6.135275 4.742531 5.552822 1.770645 3.218383 1.031919 4.236160 5.049728 5.421735 5.886452 2.529580 2.099395 2.521355 3.959738 2.554245 2.050125 3.405929 3.932606 4.790449 3.902134 4.548353 4.937638 4.928301 4.918912 3.008202 3.919511 2.312213 0.000000 6.129499 6.117307 6.084596 5.360959 2.165000 2.750026 7.829219 8.642512 8.922751 9.413958 4.276209 2.172967 5.371516 3.915431 3.437687 2.778117 1.091067 4.912454 3.454910 6.687616 2.188302 6.318633 5.414778 7.084052 6.727126 7.627844 4.346174 3.767693 0.000000 9.861723 8.975270 9.407992 4.569924 2.335388 3.965952 7.417974 6.970178 8.112455 7.918116 2.143329 5.037197 3.411345 7.487955 6.326029 2.581551 5.205162 1.094932 7.614192 3.910693 6.578163 2.189640 8.824399 3.439546 5.888448 6.628468 6.571336 4.421161 4.479219 0.000000 2.559663 4.055614 3.315262 7.569493 6.337476 5.356464 8.851435 10.503690 10.048160 11.010026 7.762834 3.944319 8.314591 2.183437 3.447262 6.354506 3.454458 8.818461 1.093725 9.724409 2.185504 10.157228 2.734704 10.558759 8.445771 9.187579 4.345563 5.862174 4.363355 8.650198 0.000000 10.268888 8.432751 9.484926 2.747160 5.888373 5.102237 4.053706 2.443367 4.389974 3.667106 3.471705 6.458744 2.188939 8.302786 6.901383 4.820195 7.583723 3.908735 9.209868 1.093330 8.872450 3.433719 9.021419 2.166359 2.612582 2.775352 6.319438 4.419551 7.559325 5.003160 10.278802 0.000000 4.900279 5.809651 5.293594 7.271688 4.676536 4.662805 9.257766 10.494276 10.412641 11.143476 6.668028 3.436829 7.596546 3.422949 3.908780 5.153716 2.164797 7.413274 2.169639 8.976656 1.094888 8.816736 4.686320 9.512998 8.466238 9.321790 5.004478 5.518252 2.511566 6.981790 2.513175 9.748478 0.000000 11.917658 10.706523 11.326567 5.340447 4.795711 5.880893 7.761134 6.570101 8.135041 7.519229 3.458494 7.166897 3.918616 9.582760 8.289656 4.652174 7.588266 2.173730 9.911854 3.443559 8.989574 1.094292 10.788544 2.181775 6.247792 6.735943 8.275650 5.969279 6.960177 2.531280 10.980433 4.337589 9.471135 0.000000 12.057863 10.449906 11.328163 4.643043 6.124944 6.281654 6.362865 4.641771 6.517562 5.618507 3.947310 7.693495 3.429454 9.885523 8.488689 5.456073 8.514169 3.431821 10.543852 2.166946 9.907628 2.183335 10.839077 1.095229 4.974362 5.184453 8.146218 5.941816 8.171671 4.356816 11.637489 2.477588 10.606898 2.523750 0.000000 8.812275 6.848878 8.292122 2.127742 6.105913 4.645745 3.387313 2.705500 4.222736 3.986987 4.020125 5.772828 2.692926 7.173203 5.856054 4.893632 7.060463 4.979825 8.247408 2.706717 8.176038 4.997275 7.670281 4.021296 1.103632 2.146158 5.096884 3.750424 7.300159 5.977012 9.251367 2.234441 9.151282 6.011620 4.521174 0.000000 7.178085 5.118168 6.627622 2.043424 6.020587 4.025827 2.706611 3.377630 3.938098 4.307941 4.419023 4.822297 3.333153 5.736719 4.529085 4.773013 6.214253 5.687778 6.948961 3.956073 7.128590 6.083451 6.032316 5.345575 1.100831 2.137525 3.610493 3.022649 6.702276 6.544927 7.883633 3.693746 8.176862 7.164854 6.023892 1.801017 0.000000 9.580378 7.519492 7.966670 5.205350 8.750010 6.997745 2.099824 3.143393 1.020667 2.121972 7.046518 7.700790 5.951173 8.282975 7.292208 7.592157 9.003761 8.006089 9.506597 5.983311 9.808369 8.050465 8.247726 7.107871 4.517384 3.100220 6.385342 6.120765 9.483101 8.894667 10.325985 5.372715 10.826677 8.974454 7.412458 5.218137 4.773883 0.000000 0.2525165 0.1131028 0.0816998 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= 275 275 275 275 275 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 85660 LenC2= 13034 LenP2D= 40542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.18D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 270 270 270 270 270 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1338.61095633129 -1337.98809178851 0.622864542778 -1338.59617267039 -0.608080881877 -1338.94433882628 -0.348166155886 -1338.96231843963 -0.017979613350 -1338.98914611455 -0.026827674927 -1338.99139354704 -0.002247432490 -1338.99180747571 -0.000413928667 -1338.99184463580 -0.000037160093 -1338.99185034131 -0.000005705511 -1338.99186639764 -0.000016056330 -1338.99186655283 -0.000000155192 -1338.99186675287 -0.000000200039 -1338.99186695804 -0.000000205162 -1338.99186699274 -0.000000034706 -1338.99186699422 -0.000000001482 -1338.99186699435 -0.000000000129 -1338.99186699434 0.000000000011 -1338.99186699428 0.000000000060 -1338.99186699 19 1.334448964325e+03 -7.679076690866e+03 2.734871934719e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769107. IVT= 264002 IEndB= 264002 NGot= 939524096 MDV= 120329410 LenX= 120329410 LenY= 120248313 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02674598e+00 7.61059024e-01 5.68214490e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 9 9 9 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.054824012 -0.043498290 -0.015396048 -0.021519088 0.050485928 -0.051660628 -0.008821608 0.023808059 0.071012616 0.007372732 -0.002722745 -0.009646238 -0.008343745 -0.069687498 -0.013557673 0.006161464 -0.001026492 -0.000203754 0.006280656 -0.018097712 -0.020459227 -0.022670225 -0.014439498 -0.041067190 -0.002486681 -0.008034108 -0.013563246 0.013539983 0.030085878 0.055080150 -0.005639902 -0.004326797 0.003513177 -0.016848379 0.010122788 0.005846832 0.001305981 -0.004646269 0.002740890 0.009661829 0.006972855 0.000471114 -0.003030744 0.002780930 0.000889113 0.017448792 0.067308998 0.011367022 -0.011709456 -0.013869799 -0.001882152 0.002729565 -0.011130373 0.000648060 0.009832435 -0.007336957 -0.003054023 0.001002929 0.006248044 -0.002218066 0.005855899 -0.006110960 -0.002476352 -0.008956282 -0.005164157 0.004894759 -0.025806730 -0.029110351 -0.003706471 -0.010592831 0.003929118 0.005298885 0.008424398 0.003325804 -0.015227332 0.004175017 0.018321031 0.022345641 -0.000916205 0.003069912 0.001264047 -0.003072689 -0.007380977 -0.002475247 0.003748028 0.005002356 0.000818434 0.001233281 0.001030911 -0.000882489 0.004112299 0.001657656 -0.000009643 -0.001637825 0.003048472 0.000232401 0.000231878 -0.002055031 -0.000547629 -0.002575974 -0.001810139 0.002041097 -0.001744088 0.001365286 0.000744207 0.006327131 0.003723682 0.001669150 -0.005723817 0.006612902 0.006396120 -0.002172042 0.001547548 0.000759697 0.071012616 0.018521296 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1339.02751278056 -1339.02770475488 -0.000191974320 -1339.02770394459 0.000000810289 -1339.02773963095 -0.000035686356 -1339.02773127935 0.000008351602 -1339.02774069600 -0.000009416654 -1339.02774084172 -0.000000145719 -1339.02774094123 -0.000000099512 -1339.02774094488 -0.000000003648 -1339.02774094526 -0.000000000381 -1339.02774094535 -0.000000000091 -1339.02774094534 0.000000000015 -1339.02774095 12 1.333068581482e+03 -7.526701710230e+03 2.659714281016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769107. IVT= 264002 IEndB= 264002 NGot= 939524096 MDV= 120329410 LenX= 120329410 LenY= 120248313 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 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 -24.302615 -24.301242 -24.294242 -18.835610 -18.743070 -14.151473 -14.119214 -14.100694 -14.079759 -14.042809 -10.149288 -10.017008 -10.010301 -10.009412 -9.997150 -9.970744 -9.946516 -9.938412 -9.931601 -9.928700 -9.925489 -9.925155 -9.922360 -9.920679 -9.918762 -9.915433 -1.183357 -1.110315 -1.101818 -1.095842 -1.005252 -0.957348 -0.918848 -0.870260 -0.853901 -0.801512 -0.796407 -0.733450 -0.723616 -0.709316 -0.694186 -0.683898 -0.664179 -0.638223 -0.611707 -0.608062 -0.576961 -0.567027 -0.564989 -0.551161 -0.542263 -0.517838 -0.513021 -0.510074 -0.504492 -0.483494 -0.476359 -0.461308 -0.459661 -0.451237 -0.442465 -0.424056 -0.419577 -0.415789 -0.401466 -0.399483 -0.393326 -0.385853 -0.384600 -0.370578 -0.366621 -0.363453 -0.357017 -0.355004 -0.354174 -0.351460 -0.342139 -0.338297 -0.337349 -0.332983 -0.328961 -0.322079 -0.315581 -0.311848 -0.302353 -0.299917 -0.284100 -0.283590 -0.248712 -0.242847 -0.225485 -0.215370 -0.208820 -0.118317 -0.090519 -0.080474 -0.070733 -0.048898 -0.045424 0.004224 0.013148 0.032979 0.033986 0.044376 0.054249 0.056277 0.080877 0.083135 0.092258 0.099858 0.106670 0.112468 0.116031 0.120382 0.123241 0.123303 0.133383 0.135083 0.138171 0.148601 0.150203 0.160493 0.162515 0.170119 0.179693 0.192742 0.198170 0.210110 0.215912 0.227841 0.237969 0.240128 0.245851 0.246832 0.256040 0.262744 0.268069 0.269976 0.274967 0.280062 0.281114 0.288692 0.298486 0.301350 0.305798 0.309840 0.314333 0.320409 0.325058 0.327358 0.336341 0.345856 0.352675 0.358184 0.363369 0.365527 0.369480 0.374017 0.375827 0.381958 0.385161 0.391482 0.393781 0.394339 0.400109 0.404368 0.408514 0.415157 0.419812 0.426113 0.430469 0.438309 0.441964 0.443764 0.452447 0.455359 0.459644 0.469236 0.478660 0.491944 0.497476 0.519547 0.523897 0.533335 0.538740 0.548471 0.562318 0.568326 0.580307 0.594888 0.599931 0.606409 0.611718 0.614818 0.626661 0.640428 0.659031 0.666249 0.688938 0.698440 0.704853 0.713492 0.760111 0.763164 0.768831 0.777064 0.784416 0.787435 0.790731 0.795683 0.841932 0.852705 0.866736 0.872802 0.887958 0.897902 0.917350 0.926139 0.937391 0.943571 0.954471 0.963446 0.984856 0.998419 1.002597 1.009847 1.022357 1.028897 1.034445 1.050852 1.061458 1.068704 1.091472 1.109687 1.125940 1.141864 1.146752 1.170545 1.190783 1.206890 1.217166 1.242249 1.252570 1.270628 1.307096 1.318507 1.333400 1.361551 1.369007 1.385361 1.441096 1.468648 1.497698 1.727693 1.773309 1.803523 1.846054 2.174786 22.218993 22.294262 22.379996 22.410934 22.495922 22.546748 22.550352 22.552542 22.564227 22.600501 22.636702 22.654759 22.681056 22.692487 22.763422 22.768080 31.244396 31.361971 31.420832 31.457449 31.522470 41.519922 41.564557 52.913354 52.932404 53.061013 37.166802 37.166774 37.167213 29.116479 29.117288 22.044270 22.048204 22.047119 22.045804 22.043411 15.964986 15.956969 15.952838 15.958105 15.956065 15.956591 15.953383 15.953257 15.953190 15.955678 15.953757 15.954678 15.955378 15.954118 15.955425 15.954240 3.299444 3.872722 3.883654 1.926054 2.513881 2.437471 2.293652 2.099028 2.082988 1.607970 1.586011 1.679051 1.801673 1.685615 1.679970 1.773647 1.993996 2.291431 1.852093 1.693072 1.834160 1.616787 1.664202 1.665685 1.813337 1.796509 1.874459 2.691846 1.934663 1.483512 1.609854 1.403950 1.505274 1.515723 1.379987 1.532493 1.489383 1.541788 1.350539 1.234187 1.371944 3.028034 3.083039 1.757613 1.888684 1.966406 2.526481 3.017305 2.434067 1.912238 2.067959 3.066587 1.744862 1.715002 1.680939 1.802937 1.852631 1.549709 1.978307 1.875244 1.559408 2.133053 1.262504 1.345137 1.656270 2.404929 1.609221 2.313119 1.684907 2.162358 1.696206 1.562571 1.555195 1.961519 1.732375 2.241761 3.181900 3.614923 2.069708 2.477142 1.894692 1.810163 1.846174 1.979841 2.095296 2.141172 1.830874 1.651349 1.499033 1.582582 1.450501 1.439650 1.568279 2.071579 1.493061 1.514023 1.858203 2.170760 1.813770 1.918803 1.531715 1.436385 1.580156 1.590004 1.370025 1.725384 1.260716 1.391467 1.451774 1.567303 1.845000 2.147627 1.710365 1.565230 1.445294 1.471816 1.726692 1.517738 1.664851 1.740689 1.860680 1.996195 1.579068 1.592624 2.247154 1.779142 1.999634 1.899515 1.916216 1.789667 1.798568 1.864310 1.936220 1.636959 1.972145 1.954828 1.967736 2.023206 1.920778 1.981725 2.171725 2.258109 2.089088 2.003880 2.093614 2.088649 2.202939 2.476586 1.927093 2.121585 2.209344 2.293554 1.673967 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PT16584S 2017-11-18T20:18:55.000+01:00 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 F F F O O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.140530 -0.144499 -0.148606 -0.287566 -0.227974 -0.493053 -0.049201 -0.113793 -0.329825 0.011780 0.074452 0.506555 0.296276 0.316290 -0.581835 0.148306 -0.341111 -0.336950 -0.424058 -0.360351 -0.202188 -0.248658 0.235915 -0.222113 -0.381149 0.101711 0.274657 0.363533 0.316157 0.273768 0.264171 0.246766 0.237311 0.240238 0.237612 0.243988 0.263232 0.380741 0.00000 -14.15147 -14.11921 -14.10069 -14.07976 -14.04281 -10.14929 -10.01701 -10.01030 -10.00941 -9.99715 -9.97074 -9.94652 -9.93841 -9.93160 -9.92870 -9.92549 -9.92515 -9.92236 -9.92068 -9.91876 -9.91543 -1.18336 -1.11031 -1.10182 -1.09584 -1.00525 -0.95735 -0.91885 -0.87026 -0.85390 -0.80151 -0.79641 -0.73345 -0.72362 -0.70932 -0.69419 -0.68390 -0.66418 -0.63822 -0.61171 -0.60806 -0.57696 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AuxInfo=1/0/N:22,24,21,19,17,18,20,15,25,14,12,11,13,26,16,23,1,2,3,6,7,8,9,10,5,4/E:(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,22.2,24.2,25.1/rA:38FFFOO1NN2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3HHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;;s6;s4s11;;s12s14;s5s6s11;s12;s11;s14;s13;s17s19;s18;s1s2s3s14;s20s22;s4;s7s8s25;s15;s6;s17;s18;s19;s20;s21;s22;s24;s25;s25;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000212268 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H12F3N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.19870959999975 0 1 AuxInfo=1/0/N:22,24,21,19,17,18,20,15,25,14,12,11,13,26,16,23,1,2,3,6,7,8,9,10,5,4/E:(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,22.2,24.2,25.1/rA:38FFFOO1NN2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3HHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;;s6;s4s11;;s12s14;s5s6s11;s12;s11;s14;s13;s17s19;s18;s1s2s3s14;s20s22;s4;s7s8s25;s15;s6;s17;s18;s19;s20;s21;s22;s24;s25;s25;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27979.inp" -scrdir="/scratch/" chk=000212268-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 000212268 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 19 19 19 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000131 0.000044 0.087399 0.027812 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.614325e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2194.8910862536 284 672 284 93 93 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 38 38 38 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 0 351.19870959999975 AuxInfo=1/0/N:22,24,21,19,17,18,20,15,25,14,12,11,13,26,16,23,1,2,3,6,7,8,9,10,5,4/E:(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,22.2,24.2,25.1/rA:38FFFOO1NN2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3HHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;;s6;s4s11;;s12s14;s5s6s11;s12;s11;s14;s13;s17s19;s18;s1s2s3s14;s20s22;s4;s7s8s25;s15;s6;s17;s18;s19;s20;s21;s22;s24;s25;s25;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272371 0.000000 2.262303 2.264124 0.000000 7.544425 5.814655 6.863670 0.000000 7.711709 7.128144 7.412464 4.257264 0.000000 6.045001 5.013945 5.586736 2.652003 2.345183 0.000000 8.158039 6.042840 6.865047 3.265799 7.102177 5.196834 0.000000 10.042760 7.958637 8.938604 3.452623 7.371489 5.962390 2.297796 0.000000 9.376174 7.276502 7.924473 4.328905 8.059313 6.337034 1.364101 2.166182 0.000000 10.464170 8.359585 9.124872 4.483894 8.255152 6.787423 2.323319 1.354011 1.392531 0.000000 8.488915 7.258218 7.931919 2.429208 2.423119 2.471420 5.392707 5.155069 6.222478 6.156696 0.000000 4.838354 4.215334 4.547500 3.867455 2.961091 1.414357 5.963015 7.086890 7.159703 7.805345 3.838263 0.000000 8.629113 7.072591 7.966907 1.422742 3.762016 3.002503 4.253794 3.790863 5.049080 4.885153 1.429800 4.403474 0.000000 2.431386 2.434797 2.441094 5.563807 5.349955 3.715356 6.714169 8.378725 7.949355 8.898486 6.185113 2.452150 6.478576 0.000000 3.666912 2.809826 3.306186 4.167036 4.360137 2.414922 5.593090 7.087321 6.849714 7.689636 4.854707 1.420693 5.075075 1.408496 0.000000 7.327502 6.400828 6.896188 2.990011 1.272391 1.393364 5.874608 6.168351 6.866277 7.074767 1.514868 2.523912 2.639310 4.965029 3.752975 0.000000 5.064105 5.058793 5.028122 5.136864 2.883724 2.504959 7.337376 8.398694 8.492327 9.115681 4.567439 1.423742 5.435485 2.824441 2.454151 3.068471 0.000000 9.761605 8.640465 9.223624 3.717822 2.773582 3.729175 6.521494 5.922473 7.180681 6.911940 1.419335 4.994250 2.434634 7.417041 6.143296 2.478769 5.454671 0.000000 2.852239 3.705244 3.249409 6.515733 5.322153 4.263076 7.960706 9.516114 9.168612 10.068951 6.672010 2.850638 7.226943 1.415419 2.457406 5.274973 2.461764 7.745220 0.000000 9.962502 8.294163 9.241212 2.480655 4.898056 4.412778 4.548297 3.329214 5.033627 4.482889 2.477194 5.815905 1.413341 7.860346 6.452779 3.913489 6.822223 2.816286 8.637829 0.000000 4.236056 4.838356 4.486065 6.314814 4.245257 3.771559 8.209296 9.502712 9.387624 10.144006 5.963997 2.449096 6.761337 2.428851 2.813904 4.473993 1.410718 6.863269 1.410352 8.163295 0.000000 10.959745 9.670747 10.350236 4.246316 4.179386 4.937099 6.734579 5.657165 7.189734 6.654610 2.472081 6.274961 2.824339 8.651734 7.325200 3.804537 6.833930 1.407070 9.074773 2.450328 8.244414 0.000000 1.416178 1.418859 1.428165 6.309937 6.771785 4.924629 6.830782 8.734088 8.035627 9.123531 7.342674 3.820562 7.415363 1.500070 2.511556 6.259818 4.323873 8.650644 2.520131 8.733465 3.804581 9.807577 0.000000 11.044979 9.512117 10.352052 3.759130 5.058613 5.205919 5.858252 4.462525 6.201263 5.507471 2.852184 6.614687 2.441783 8.840352 7.451678 4.361250 7.419306 2.434093 9.465056 1.411565 8.813605 1.412612 9.838801 0.000000 7.995135 6.002974 7.306583 1.477778 5.718246 3.990899 2.526214 2.558977 3.571153 3.660699 3.790288 5.039390 2.516315 6.325775 5.011431 4.454083 6.391286 4.943273 7.450231 2.929148 7.455207 5.177251 6.784380 4.335781 0.000000 8.653741 6.567507 7.613918 2.482359 6.605604 4.899105 1.369069 1.397187 2.112580 2.218028 4.605559 5.905257 3.291834 7.040194 5.776314 5.351285 7.269917 5.646395 8.220345 3.373964 8.297212 5.711185 7.357599 4.719528 1.498072 0.000000 3.986385 2.465397 3.402154 3.599530 4.875881 2.627498 4.643476 6.246025 5.935484 6.817082 4.826050 2.186616 4.730231 2.171341 1.095741 4.018192 3.450439 6.206534 3.445406 6.026573 3.909596 7.248365 2.711745 7.165838 4.195378 4.889742 0.000000 6.135276 4.742530 5.552822 1.770644 3.218383 1.031919 4.236160 5.049728 5.421735 5.886452 2.529579 2.099395 2.521354 3.959738 2.554246 2.050125 3.405929 3.932606 4.790449 3.902133 4.548354 4.937638 4.928301 4.918912 3.008202 3.919511 2.312213 0.000000 6.129499 6.117306 6.084595 5.360959 2.165000 2.750026 7.829219 8.642512 8.922751 9.413958 4.276209 2.172966 5.371517 3.915431 3.437687 2.778117 1.091066 4.912455 3.454909 6.687616 2.188302 6.318633 5.414777 7.084052 6.727126 7.627844 4.346174 3.767693 0.000000 9.861723 8.975269 9.407991 4.569923 2.335387 3.965951 7.417974 6.970178 8.112455 7.918116 2.143329 5.037197 3.411345 7.487955 6.326029 2.581551 5.205161 1.094932 7.614192 3.910693 6.578163 2.189640 8.824399 3.439546 5.888447 6.628468 6.571335 4.421161 4.479218 0.000000 2.559663 4.055613 3.315262 7.569493 6.337476 5.356463 8.851434 10.503690 10.048160 11.010026 7.762834 3.944318 8.314591 2.183436 3.447261 6.354506 3.454458 8.818462 1.093725 9.724409 2.185504 10.157228 2.734704 10.558759 8.445771 9.187579 4.345563 5.862174 4.363355 8.650197 0.000000 10.268888 8.432751 9.484926 2.747160 5.888373 5.102237 4.053707 2.443367 4.389973 3.667106 3.471705 6.458744 2.188939 8.302786 6.901383 4.820195 7.583722 3.908735 9.209867 1.093330 8.872450 3.433719 9.021419 2.166359 2.612582 2.775352 6.319437 4.419550 7.559325 5.003160 10.278802 0.000000 4.900280 5.809650 5.293594 7.271688 4.676536 4.662805 9.257765 10.494276 10.412641 11.143476 6.668027 3.436828 7.596546 3.422949 3.908779 5.153716 2.164796 7.413274 2.169639 8.976655 1.094888 8.816736 4.686320 9.512997 8.466237 9.321789 5.004478 5.518251 2.511566 6.981789 2.513175 9.748477 0.000000 11.917658 10.706522 11.326567 5.340446 4.795710 5.880893 7.761134 6.570101 8.135041 7.519229 3.458493 7.166897 3.918616 9.582760 8.289656 4.652173 7.588265 2.173729 9.911853 3.443559 8.989574 1.094291 10.788543 2.181775 6.247792 6.735942 8.275649 5.969278 6.960176 2.531280 10.980432 4.337588 9.471134 0.000000 12.057864 10.449906 11.328164 4.643044 6.124944 6.281655 6.362866 4.641771 6.517562 5.618507 3.947311 7.693496 3.429455 9.885524 8.488690 5.456074 8.514169 3.431821 10.543852 2.166947 9.907628 2.183336 10.839078 1.095229 4.974362 5.184453 8.146218 5.941816 8.171672 4.356816 11.637489 2.477589 10.606898 2.523750 0.000000 8.812276 6.848877 8.292123 2.127742 6.105913 4.645744 3.387313 2.705500 4.222735 3.986987 4.020125 5.772828 2.692925 7.173203 5.856055 4.893631 7.060463 4.979825 8.247407 2.706716 8.176038 4.997275 7.670281 4.021296 1.103632 2.146157 5.096883 3.750423 7.300158 5.977011 9.251367 2.234440 9.151281 6.011619 4.521174 0.000000 7.178086 5.118168 6.627622 2.043424 6.020587 4.025827 2.706611 3.377631 3.938098 4.307941 4.419023 4.822297 3.333153 5.736719 4.529085 4.773012 6.214253 5.687778 6.948961 3.956073 7.128590 6.083451 6.032316 5.345574 1.100830 2.137526 3.610493 3.022649 6.702276 6.544926 7.883632 3.693746 8.176861 7.164853 6.023892 1.801017 0.000000 9.580379 7.519491 7.966670 5.205351 8.750010 6.997745 2.099824 3.143393 1.020667 2.121973 7.046518 7.700790 5.951172 8.282976 7.292208 7.592157 9.003762 8.006089 9.506597 5.983312 9.808369 8.050466 8.247727 7.107871 4.517384 3.100220 6.385341 6.120765 9.483101 8.894667 10.325985 5.372716 10.826676 8.974454 7.412458 5.218137 4.773884 0.000000 C16H12F3N5O2 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 0 351.19870959999975 AuxInfo=1/0/N:22,24,21,19,17,18,20,15,25,14,12,11,13,26,16,23,1,2,3,6,7,8,9,10,5,4/E:(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,21.2,22.2,24.2,25.1/rA:38FFFOO1NN2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3HHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;;s6;s4s11;;s12s14;s5s6s11;s12;s11;s14;s13;s17s19;s18;s1s2s3s14;s20s22;s4;s7s8s25;s15;s6;s17;s18;s19;s20;s21;s22;s24;s25;s25;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2525165 0.1131028 0.0816998 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= 85660 LenC2= 13034 LenP2D= 40542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.18D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 270 270 270 270 270 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1338.63409869801 -1337.89627513090 0.737823567109 -1338.55776982038 -0.661494689484 -1336.33004803878 2.227721781604 -1338.98901722687 -2.658969188095 -1338.99434016091 -0.005322934039 -1339.02547890997 -0.031138749057 -1339.02717252507 -0.001693615101 -1339.02752188566 -0.000349360592 -1339.02758709824 -0.000065212581 -1339.02761153530 -0.000024437060 -1339.02762091508 -0.000009379780 -1339.02779428928 -0.000173374194 -1339.02779169073 0.000002598545 -1339.02779503734 -0.000003346604 -1339.02779499771 0.000000039625 -1339.02779508675 -0.000000089038 -1339.02779509428 -0.000000007533 -1339.02779509475 -0.000000000468 -1339.02779509479 -0.000000000038 -1339.02779509479 0.000000000004 -1339.02779509 21 1.333068333873e+03 -7.526700994133e+03 2.659713778912e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769571. IVT= 264466 IEndB= 264466 NGot= 939524096 MDV= 120328946 LenX= 120328946 LenY= 120247849 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830516635. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 7.06D+02 1.48D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 3.06D+02 3.96D+00. 114 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.20D+00 9.66D-02. 114 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 6.85D-04 2.43D-03. 103 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 2.46D-07 3.20D-05. 31 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 2.49D-11 4.30D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 3.72D-15 5.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 593 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.114 -15.541 243.402 6.709 7.293 113.048 584.439 -31.983 485.888 17.413 29.921 201.827 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4199.500S 2017-11-18T20:36:42.000+01:00 -24.30262 -24.30123 -24.29424 -18.83562 -18.74308 -14.15147 -14.11921 -14.10069 -14.07975 -14.04282 -10.14929 -10.01702 -10.01029 -10.00941 -9.99716 -9.97075 -9.94653 -9.93842 -9.93160 -9.92871 -9.92550 -9.92516 -9.92237 -9.92069 -9.91877 -9.91544 -1.18335 -1.11031 -1.10181 -1.09584 -1.00526 -0.95735 -0.91885 -0.87027 -0.85390 -0.80152 -0.79641 -0.73345 -0.72362 -0.70932 -0.69419 -0.68390 -0.66418 -0.63822 -0.61171 -0.60807 -0.57697 -0.56703 -0.56499 -0.55116 -0.54227 -0.51784 -0.51302 -0.51007 -0.50450 -0.48349 -0.47636 -0.46131 -0.45966 -0.45124 -0.44247 -0.42406 -0.41958 -0.41579 -0.40147 -0.39949 -0.39333 -0.38585 -0.38460 -0.37058 -0.36663 -0.36345 -0.35702 -0.35501 -0.35417 -0.35146 -0.34214 -0.33830 -0.33735 -0.33298 -0.32896 -0.32208 -0.31558 -0.31186 -0.30235 -0.29992 -0.28411 -0.28359 -0.24872 -0.24285 -0.22549 -0.21538 -0.20883 -0.11832 -0.09052 -0.08047 -0.07074 -0.04890 -0.04543 0.00422 0.01315 0.03297 0.03398 0.04438 0.05425 0.05627 0.08088 0.08315 0.09225 0.09985 0.10666 0.11246 0.11603 0.12038 0.12322 0.12328 0.13339 0.13507 0.13815 0.14860 0.15019 0.16048 0.16251 0.17011 0.17967 0.19272 0.19815 0.21008 0.21590 0.22783 0.23797 0.24010 0.24582 0.24679 0.25600 0.26272 0.26805 0.26995 0.27494 0.28005 0.28107 0.28867 0.29848 0.30133 0.30576 0.30981 0.31432 0.32038 0.32504 0.32735 0.33631 0.34584 0.35267 0.35818 0.36335 0.36550 0.36948 0.37400 0.37580 0.38194 0.38516 0.39147 0.39377 0.39429 0.40006 0.40436 0.40851 0.41514 0.41979 0.42610 0.43046 0.43830 0.44196 0.44377 0.45245 0.45536 0.45964 0.46923 0.47867 0.49195 0.49748 0.51955 0.52391 0.53330 0.53874 0.54848 0.56230 0.56834 0.58031 0.59490 0.59993 0.60639 0.61172 0.61481 0.62666 0.64044 0.65902 0.66624 0.68894 0.69844 0.70484 0.71349 0.76010 0.76317 0.76883 0.77706 0.78441 0.78742 0.79075 0.79568 0.84190 0.85268 0.86674 0.87281 0.88795 0.89791 0.91736 0.92613 0.93739 0.94355 0.95446 0.96344 0.98484 0.99841 1.00258 1.00983 1.02234 1.02887 1.03444 1.05084 1.06145 1.06867 1.09145 1.10964 1.12591 1.14185 1.14673 1.17051 1.19076 1.20686 1.21715 1.24223 1.25252 1.27061 1.30708 1.31850 1.33338 1.36152 1.36900 1.38536 1.44108 1.46865 1.49769 1.72768 1.77332 1.80351 1.84605 2.17479 22.21899 22.29425 22.38001 22.41093 22.49591 22.54676 22.55034 22.55253 22.56422 22.60049 22.63669 22.65475 22.68105 22.69248 22.76341 22.76807 31.24440 31.36198 31.42084 31.45746 31.52246 41.51991 41.56455 52.91336 52.93240 53.06102 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 F F F O O N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.165675 -0.173526 -0.167697 -0.363652 -0.279555 -0.492616 -0.010331 -0.134077 -0.349811 0.005299 0.049517 0.510690 0.316009 0.350357 -0.583936 0.140342 -0.350995 -0.296124 -0.374047 -0.349821 -0.195374 -0.250581 0.247072 -0.237020 -0.368537 0.140234 0.254789 0.386219 0.319497 0.284322 0.262024 0.281425 0.235612 0.237897 0.237253 0.252292 0.257758 0.374769 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 F F F O O N N N N N C C C C C C C C C C C C C C C C -0.165675 -0.173526 -0.167697 -0.363652 -0.279555 -0.106397 -0.010331 -0.134077 0.024958 0.005299 0.049517 0.510690 0.316009 0.350357 -0.329148 0.140342 -0.031498 -0.011802 -0.112023 -0.068396 0.040238 -0.012684 0.247072 0.000233 0.141513 0.140234 0.00000 1.61466579e+00 9.29655373e-01 6.68068790e-02 3.20114189e+02 -1.55413341e+01 2.43401775e+02 6.70859793e+00 7.29260746e+00 1.13048179e+02 -0.0004 0.0004 0.0004 2.8112 4.8848 5.8095 13.3010 20.3959 23.9512 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1435 20.3186 23.8873 29.4396 45.0758 51.2551 73.6034 80.8673 127.4586 131.0064 134.3180 159.4970 186.6039 212.8641 229.4579 251.9057 275.8685 289.5839 307.7317 330.3041 351.2581 357.1158 399.2603 427.2460 442.0684 456.3308 490.2839 505.7772 521.6272 524.4727 569.6784 596.0890 611.4623 626.5392 649.7312 652.9068 675.3198 677.9434 698.5686 704.3049 737.3716 752.7376 766.7685 780.9677 791.7503 812.8320 825.7863 861.9149 870.1012 883.4016 900.0518 901.6712 934.1688 943.6150 954.8868 970.4080 974.4648 981.9312 983.0099 1003.9980 1006.6341 1009.7577 1011.0227 1040.3865 1055.5788 1083.8045 1103.3705 1108.5608 1127.7852 1152.3332 1173.9959 1182.1390 1185.3341 1202.7210 1226.1320 1254.3641 1286.8188 1300.3157 1308.6823 1320.3217 1354.7390 1379.1640 1389.0590 1405.1440 1428.2331 1438.1089 1454.3784 1460.0686 1475.9823 1487.4638 1542.9495 1575.2753 1594.2976 1605.6932 1622.5411 1631.3764 3038.5931 3115.8352 3140.0686 3143.3007 3148.6101 3152.9436 3165.4009 3174.0668 3175.4413 3197.7106 3349.4864 3597.1645 7.5432 11.1566 10.9253 7.0903 7.8017 8.4847 6.9372 7.2453 7.6372 5.3455 6.3143 7.1814 6.3511 9.1995 6.6360 5.7252 4.9226 7.9571 6.8871 7.5052 3.4191 4.1228 8.3916 4.6522 4.1384 7.7283 4.7027 7.9783 9.2627 4.0468 6.8280 5.8808 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