Gaussian 09 GINC-KIMIK2019 CBGUSER 000129218 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 306.1796063999998 0 1 AuxInfo=1/0/N:22,23,18,19,20,11,15,10,13,9,16,17,8,12,14,21,2,1,7,6,3,4,5/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,23.1/rA:35FFO1OO1NNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s6;s7s10;s6;s3s9;s9;s13s14;s1s12s15;s2s11;s7;s7;s4s5s16;s19;s20s22;s10;s11;s11;s13;s15;s18;s18;s19;s20;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32552.inp" -scrdir="/scratch/" chk=000129218.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129218 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 19 19 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 (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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 15 15 16 18 18 19 19 20 20 22 22 23 17 18 14 21 35 21 8 11 13 12 19 20 9 10 14 15 12 24 18 25 26 17 16 27 16 17 28 21 29 30 22 31 23 32 23 33 34 1.3407 1.3604 1.2246 1.35 0.981 1.2186 1.4146 1.4609 1.3833 1.3832 1.377 1.3769 1.4142 1.4064 1.4872 1.4016 1.3987 1.0844 1.5153 1.0986 1.0941 1.3905 1.3377 1.0858 1.4831 1.3914 1.0864 1.4633 1.0937 1.0937 1.3774 1.0821 1.3774 1.0814 1.4168 1.0809 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 8 8 11 12 12 19 6 6 9 8 8 14 8 8 12 6 6 6 18 18 25 7 7 10 6 6 16 3 3 9 9 9 17 13 13 14 1 1 12 2 2 2 11 11 29 7 7 22 7 7 23 4 4 5 19 19 23 20 20 22 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 11 13 13 19 20 20 9 10 10 14 15 15 12 24 24 18 25 26 25 26 26 10 17 17 16 27 27 9 16 16 17 28 28 14 21 21 12 15 15 11 29 30 29 30 30 22 31 31 23 32 32 5 16 16 23 33 33 22 34 34 112.0659 118.8506 119.3801 121.7692 125.5821 125.6068 108.811 119.5701 123.2776 117.1523 119.8771 121.4735 118.6494 121.3819 120.0656 118.5505 110.0907 108.6359 113.7389 107.6166 112.2274 104.135 119.7214 119.9715 120.3071 126.1203 112.6371 121.2425 121.5028 121.3496 117.1475 119.8616 121.3682 118.7702 117.9048 118.4832 123.612 120.7268 119.4497 119.8235 109.0278 107.7507 107.8424 110.8379 112.4655 108.7636 108.2177 122.3495 129.4125 108.2226 122.8052 128.9 125.7591 109.6635 124.5774 107.3738 125.6387 126.9871 107.3749 125.6409 126.9805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 11 11 13 13 8 8 8 13 13 13 8 8 11 11 19 19 20 20 12 12 20 20 12 12 19 19 6 6 10 10 6 6 9 9 8 8 15 15 8 8 14 14 8 8 24 24 6 6 6 25 25 25 26 26 26 7 7 10 10 6 6 27 27 3 3 9 9 9 9 28 28 13 13 14 14 7 7 31 31 7 7 32 32 19 19 33 33 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 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 19 19 19 19 20 20 20 20 22 22 22 22 21 21 8 8 8 8 11 11 11 11 11 11 13 13 13 13 12 12 12 12 19 19 19 19 20 20 20 20 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 18 18 18 18 18 18 18 18 18 17 17 17 17 16 16 16 16 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 5 16 9 10 9 10 18 25 26 18 25 26 16 27 16 27 10 17 10 17 22 31 22 31 23 32 23 32 14 15 14 15 12 24 12 24 3 16 3 16 17 28 17 28 7 17 7 17 2 29 30 2 29 30 2 29 30 1 15 1 15 14 21 14 21 13 21 13 21 1 12 1 12 4 5 4 5 23 33 23 33 22 34 22 34 20 34 20 34 0.015 -179.9916 -179.9927 0.0235 0.0539 -179.9299 90.0009 -152.39 -36.932 -90.0469 27.5622 143.0202 -0.0578 179.8672 179.9902 -0.0848 -30.0059 150.0154 149.8554 -30.1233 179.9237 -1.5728 0.0429 178.5464 -179.9155 -2.7561 -0.0347 177.1247 -0.0021 179.9933 179.9827 -0.0219 -179.9905 0.5205 0.0253 -179.4637 -179.9766 -0.0476 0.0278 179.9569 0.0076 -179.9876 -179.9969 0.0079 -179.9931 -0.0145 -0.4966 179.482 60.3631 178.8093 -59.1967 -57.8755 60.5706 -177.4353 -171.864 -53.4179 68.5762 -0.0339 179.9777 179.9875 -0.0008 0.0053 179.9938 -179.9138 0.0748 179.9758 -0.0121 0.0466 -179.9413 -179.9843 0.0042 0.011 179.9995 -149.9865 30.007 30.0013 -150.0052 -0.034 179.7692 -178.3976 1.4056 0.0133 179.3518 -176.9186 2.4199 0.0128 -179.3142 -179.787 0.886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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 35 35 35 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= 13203 NPrTT= 69154 LenC2= 11221 LenP2D= 36038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.23D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00350 0.00677 0.01058 0.01404 0.01562 0.01594 0.01720 0.01825 0.01854 0.01914 0.02037 0.02055 0.02081 0.02103 0.02128 0.02147 0.02171 0.02190 0.02226 0.02247 0.02330 0.02376 0.02437 0.04047 0.04194 0.04402 0.04892 0.05369 0.05602 0.05898 0.06044 0.09620 0.12892 0.14413 0.15799 0.15933 0.15986 0.15995 0.16000 0.16008 0.16017 0.16063 0.16150 0.21796 0.22004 0.22084 0.22315 0.23247 0.23285 0.23598 0.24292 0.24522 0.24809 0.24940 0.24996 0.25004 0.25043 0.25099 0.25274 0.29704 0.30476 0.32600 0.33053 0.34046 0.34271 0.34386 0.34661 0.34844 0.35252 0.35373 0.35515 0.35754 0.35880 0.35898 0.36118 0.36500 0.38651 0.39604 0.40144 0.41157 0.41905 0.42356 0.43525 0.44533 0.45765 0.46577 0.47095 0.47614 0.48800 0.49427 0.50407 0.51652 0.53699 0.54763 0.55859 0.56799 0.91841 0.95448 RFO step: Lambda=-3.53421101D-07. 1 2 3 0.00120582 0.00000210 0.00000000 0.00000169 0.00000066 0.00000066 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 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 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 2.65893 2.75944 2.40225 2.62460 1.88448 2.38794 2.68375 2.79820 2.59800 2.68241 2.67009 2.66940 2.69911 2.68082 2.83779 2.67420 2.67016 2.06284 2.89500 2.08350 2.08738 2.69228 2.63120 2.06758 2.78770 2.62621 2.06896 2.80891 2.08846 2.08534 2.63151 2.05507 2.63076 2.05145 2.73125 2.05763 2.05710 1.88328 2.11751 2.09150 2.07268 2.17701 2.21132 1.89265 2.06326 2.12225 2.09749 2.15176 2.06873 2.06270 2.11482 2.11825 2.04938 1.97682 1.88435 1.91757 1.89145 1.92203 1.86787 2.09744 2.13716 2.04854 2.18024 2.03574 2.06720 2.09677 2.20415 1.98222 2.10276 2.06017 2.12015 2.09698 1.98942 2.19673 2.08037 2.06876 2.13391 1.88692 1.87213 1.86681 1.93019 1.96979 1.93363 1.88690 2.11601 2.27672 1.88549 2.11450 2.28314 2.11872 1.99863 2.16578 1.87828 2.19154 2.21311 1.88136 2.18851 2.21329 -0.00682 -3.13769 -3.11273 0.04960 -0.03050 3.13184 1.39622 -2.79250 -0.76121 -1.68664 0.40783 2.43911 0.02360 -3.11794 3.10736 -0.03419 -0.50673 2.62474 2.55514 -0.59658 3.08081 -0.14234 0.00658 3.06662 -3.07075 0.06028 0.00179 3.13283 0.01534 -3.12632 3.13650 -0.00516 3.13538 0.03583 0.01493 -3.08462 -3.12460 0.00712 0.01706 -3.13441 -0.00660 -3.13295 3.13493 0.00858 3.11954 -0.01243 -0.06249 3.08873 1.22103 -3.01733 -0.84018 -0.86938 1.17544 -2.93059 -2.90717 -0.86234 1.31481 -0.00870 -3.13126 3.12303 0.00048 0.00067 3.13249 -3.14097 -0.00914 3.11577 -0.01481 -0.01523 3.13737 -3.11360 0.00908 0.01222 3.13490 3.03214 -0.09840 -0.11987 3.03277 -0.01208 3.10622 -3.06202 0.05629 -0.00916 3.13927 -3.13881 0.00962 0.01326 -3.13530 -3.10468 0.02995 -0.00004 0.00009 -0.00008 -0.00004 -0.00003 -0.00018 0.00000 -0.00003 0.00001 -0.00004 0.00002 0.00000 0.00001 0.00003 0.00005 -0.00003 0.00005 0.00000 0.00000 0.00005 -0.00003 -0.00001 -0.00001 0.00002 0.00009 0.00007 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00003 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00005 -0.00003 0.00005 -0.00002 -0.00003 0.00005 -0.00007 0.00001 0.00007 -0.00010 0.00003 -0.00002 0.00002 0.00001 -0.00008 0.00008 -0.00001 -0.00002 -0.00001 0.00003 -0.00004 0.00000 0.00002 0.00004 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00008 0.00003 0.00004 -0.00001 0.00006 0.00001 0.00003 -0.00002 -0.00009 -0.00004 -0.00004 0.00001 -0.00004 0.00009 -0.00005 -0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00006 -0.00004 -0.00002 0.00000 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00009 0.00003 -0.00001 -0.00006 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00013 0.00000 0.00013 0.00002 -0.00006 0.00004 0.00001 -0.00002 0.00000 -0.00002 0.00004 -0.00002 -0.00002 -0.00003 0.00005 -0.00001 0.00001 -0.00001 -0.00009 0.00015 -0.00005 0.00007 -0.00008 0.00001 0.00005 -0.00001 -0.00004 -0.00005 0.00003 0.00002 -0.00004 0.00005 0.00000 -0.00006 -0.00004 0.00010 -0.00004 0.00002 0.00002 -0.00010 0.00000 -0.00006 0.00009 0.00007 0.00000 -0.00001 0.00005 0.00001 -0.00002 0.00004 -0.00001 0.00002 0.00002 -0.00005 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00018 -0.00039 0.00047 0.00049 0.00058 0.00059 -0.00085 -0.00097 -0.00103 -0.00095 -0.00107 -0.00113 -0.00029 -0.00021 -0.00020 -0.00012 0.00014 0.00008 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0.00001 0.00004 -0.00004 0.00019 -0.00039 -0.00027 -0.00051 0.00024 0.00000 0.00100 0.00101 0.00068 0.00049 0.00050 0.00017 -0.00022 -0.00015 0.00028 0.00035 -0.00030 -0.00038 -0.00018 -0.00026 -0.00077 0.00002 -0.00087 -0.00008 -0.00033 0.00012 -0.00022 0.00023 0.00014 0.00001 0.00038 0.00025 -0.00004 -0.00029 -0.00028 -0.00053 -0.00089 -0.00051 -0.00076 -0.00038 -0.00001 0.00007 -0.00013 -0.00005 0.00000 0.00008 0.00024 0.00032 -0.00009 -0.00006 -0.00007 -0.00016 -0.00012 -0.00014 0.00002 0.00006 0.00005 0.00008 0.00024 0.00000 0.00016 -0.00020 0.00001 -0.00027 -0.00006 0.00094 0.00069 0.00053 0.00029 -0.00004 -0.00020 -0.00012 -0.00028 0.00410 0.00350 0.00433 0.00373 0.00159 0.00065 0.00070 -0.00024 0.00119 0.00015 0.00068 -0.00036 -0.00173 -0.00067 -0.00079 0.00027 2.65890 2.75960 2.40218 2.62458 1.88445 2.38772 2.68372 2.79814 2.59806 2.68231 2.67011 2.66938 2.69912 2.68087 2.83786 2.67416 2.67023 2.06284 2.89495 2.08360 2.08732 2.69228 2.63113 2.06761 2.78792 2.62630 2.06892 2.80892 2.08844 2.08537 2.63154 2.05508 2.63080 2.05145 2.73127 2.05763 2.05711 1.88328 2.11743 2.09155 2.07274 2.17701 2.21134 1.89264 2.06319 2.12236 2.09745 2.15172 2.06882 2.06265 2.11486 2.11821 2.04939 1.97671 1.88445 1.91753 1.89146 1.92236 1.86756 2.09751 2.13717 2.04845 2.18041 2.03540 2.06737 2.09698 2.20378 1.98238 2.10266 2.06023 2.12019 2.09671 1.98973 2.19670 2.08033 2.06867 2.13402 1.88682 1.87212 1.86687 1.93039 1.96975 1.93353 1.88693 2.11606 2.27671 1.88550 2.11460 2.28303 2.11883 1.99848 2.16583 1.87826 2.19159 2.21305 1.88137 2.18855 2.21325 -0.00663 -3.13809 -3.11301 0.04909 -0.03026 3.13184 1.39722 -2.79149 -0.76054 -1.68615 0.40833 2.43928 0.02339 -3.11809 3.10764 -0.03384 -0.50703 2.62436 2.55496 -0.59684 3.08004 -0.14232 0.00571 3.06654 -3.07108 0.06041 0.00157 3.13305 0.01548 -3.12631 3.13687 -0.00492 3.13534 0.03553 0.01465 -3.08516 -3.12549 0.00660 0.01630 -3.13479 -0.00661 -3.13287 3.13480 0.00853 3.11954 -0.01235 -0.06225 3.08904 1.22093 -3.01739 -0.84025 -0.86954 1.17532 -2.93073 -2.90715 -0.86229 1.31485 -0.00862 -3.13101 3.12303 0.00064 0.00046 3.13251 -3.14125 -0.00920 3.11671 -0.01412 -0.01470 3.13766 -3.11363 0.00888 0.01210 3.13461 3.03624 -0.09490 -0.11554 3.03650 -0.01050 3.10688 -3.06132 0.05605 -0.00797 3.13943 -3.13813 0.00926 0.01152 -3.13598 -3.10547 0.03022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000031 0.007919 0.001206 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.318579e-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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 15 15 16 18 18 19 19 20 20 22 22 23 17 18 14 21 35 21 8 11 13 12 19 20 9 10 14 15 12 24 18 25 26 17 16 27 16 17 28 21 29 30 22 31 23 32 23 33 34 1.407 1.4602 1.2712 1.3889 0.9972 1.2636 1.4202 1.4807 1.3748 1.4195 1.413 1.4126 1.4283 1.4186 1.5017 1.4151 1.413 1.0916 1.532 1.1025 1.1046 1.4247 1.3924 1.0941 1.4752 1.3897 1.0948 1.4864 1.1052 1.1035 1.3925 1.0875 1.3921 1.0856 1.4453 1.0889 1.0886 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 8 8 11 12 12 19 6 6 9 8 8 14 8 8 12 6 6 6 18 18 25 7 7 10 6 6 16 3 3 9 9 9 17 13 13 14 1 1 12 2 2 2 11 11 29 7 7 22 7 7 23 4 4 5 19 19 23 20 20 22 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 11 13 13 19 20 20 9 10 10 14 15 15 12 24 24 18 25 26 25 26 26 10 17 17 16 27 27 9 16 16 17 28 28 14 21 21 12 15 15 11 29 30 29 30 30 22 31 31 23 32 32 5 16 16 23 33 33 22 34 34 107.9042 121.3247 119.834 118.756 124.7332 126.6993 108.441 118.2158 121.5962 120.1773 123.2865 118.5294 118.1841 121.1704 121.367 117.421 113.2632 107.9654 109.8688 108.3721 110.124 107.0213 120.1744 122.4502 117.373 124.9187 116.6393 118.442 120.1358 126.2887 113.5727 120.4795 118.0389 121.4757 120.1483 113.9855 125.8635 119.1962 118.531 122.2641 108.1128 107.2651 106.9604 110.5918 112.8609 110.7889 108.1115 121.2386 130.4462 108.0304 121.1519 130.8143 121.3939 114.5129 124.0901 107.6175 125.5658 126.8017 107.7941 125.3924 126.8121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 35 35 11 11 13 13 8 8 8 13 13 13 8 8 11 11 19 19 20 20 12 12 20 20 12 12 19 19 6 6 10 10 6 6 9 9 8 8 15 15 8 8 14 14 8 8 24 24 6 6 6 25 25 25 26 26 26 7 7 10 10 6 6 27 27 3 3 9 9 9 9 28 28 13 13 14 14 7 7 31 31 7 7 32 32 19 19 33 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 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 19 19 19 19 20 20 20 20 22 22 22 21 21 8 8 8 8 11 11 11 11 11 11 13 13 13 13 12 12 12 12 19 19 19 19 20 20 20 20 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 18 18 18 18 18 18 18 18 18 17 17 17 17 16 16 16 16 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 5 16 9 10 9 10 18 25 26 18 25 26 16 27 16 27 10 17 10 17 22 31 22 31 23 32 23 32 14 15 14 15 12 24 12 24 3 16 3 16 17 28 17 28 7 17 7 17 2 29 30 2 29 30 2 29 30 1 15 1 15 14 21 14 21 13 21 13 21 1 12 1 12 4 5 4 5 23 33 23 33 22 34 22 34 20 34 20 -0.3905 -179.7765 -178.3464 2.842 -1.7473 179.4411 79.9976 -159.9983 -43.6142 -96.6372 23.3668 139.7509 1.3524 -178.645 178.0387 -1.9588 -29.0333 150.3866 146.3987 -34.1814 176.5176 -8.1553 0.3772 175.7043 -175.9411 3.4539 0.1027 179.4977 0.879 -179.1249 179.708 -0.2959 179.6442 2.0526 0.8556 -176.736 -179.0267 0.4077 0.9772 -179.5884 -0.378 -179.5045 179.6183 0.4918 178.7363 -0.7124 -3.5803 176.971 69.9598 -172.8804 -48.1388 -49.812 67.3478 -167.9107 -166.5684 -49.4086 75.3329 -0.4987 -179.4077 178.9365 0.0275 0.0381 179.4787 -179.9645 -0.5239 178.5205 -0.8488 -0.8726 179.7581 -178.3959 0.5202 0.7002 179.6163 173.7289 -5.6382 -6.868 173.7649 -0.6923 177.9734 -175.4407 3.2251 -0.5248 179.8672 -179.8406 0.5514 0.7595 -179.6397 -177.8851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 306.1796063999998 AuxInfo=1/0/N:22,23,18,19,20,11,15,10,13,9,16,17,8,12,14,21,2,1,7,6,3,4,5/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,23.1/rA:35FFO1OO1NNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s6;s7s10;s6;s3s9;s9;s13s14;s1s12s15;s2s11;s7;s7;s4s5s16;s19;s20s22;s10;s11;s11;s13;s15;s18;s18;s19;s20;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.649873 0.000000 5.022556 6.075813 0.000000 7.495771 6.198335 2.622989 0.000000 8.462342 4.709949 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AuxInfo=1/0/N:22,23,18,19,20,11,15,10,13,9,16,17,8,12,14,21,2,1,7,6,3,4,5/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,23.1/rA:35FFO1OO1NNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s6;s7s10;s6;s3s9;s9;s13s14;s1s12s15;s2s11;s7;s7;s4s5s16;s19;s20s22;s10;s11;s11;s13;s15;s18;s18;s19;s20;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.796295 0.000000 5.036987 6.421016 0.000000 7.716292 6.307879 2.791131 0.000000 8.602004 5.015407 4.359916 2.313925 0.000000 5.629234 3.015238 4.193603 4.860961 4.140801 0.000000 2.872876 6.610934 6.488778 8.690258 8.831085 4.933083 0.000000 4.209551 4.009438 3.715880 5.198294 5.072889 1.420180 3.760488 0.000000 3.708848 4.994209 2.405802 4.412855 4.916536 2.444391 4.287482 1.428305 0.000000 3.713039 4.523999 4.873446 6.599327 6.449327 2.478013 2.455135 1.418630 2.467722 0.000000 6.547531 2.422840 5.673194 6.105448 4.945931 1.480743 5.199207 2.529046 3.817926 2.934446 0.000000 2.442384 5.791991 5.098176 7.273632 7.492850 3.771646 1.419470 2.466586 2.868121 1.412988 4.347249 0.000000 6.400975 3.292235 3.678688 3.649803 2.772213 1.374803 6.154330 2.418606 2.780458 3.724512 2.457922 4.885147 0.000000 4.904699 5.253126 1.271215 2.931396 3.790623 2.923993 5.788155 2.578657 1.501695 3.866970 4.402730 4.368805 2.485577 0.000000 2.403970 6.159880 2.812249 5.360047 6.214299 3.731944 3.768989 2.444047 1.415128 2.817356 4.972788 2.464748 4.195427 2.503010 0.000000 6.172462 4.420645 2.451929 2.418980 2.431410 2.453620 6.557154 2.879891 2.490605 4.298520 3.777496 5.173573 1.392372 1.475189 3.791391 0.000000 1.407046 6.478127 4.201905 6.697964 7.349254 4.222621 2.492963 2.802809 2.434958 2.424343 5.168085 1.424696 5.032368 3.789720 1.389730 4.925479 0.000000 6.956406 1.460234 6.417191 6.819917 5.682883 2.516229 5.407818 3.291691 4.547319 3.437890 1.531970 4.736963 3.372341 5.183951 5.584995 4.605947 5.648954 0.000000 4.195874 6.397624 7.527969 9.503619 9.380826 5.307884 1.412951 4.391937 5.214570 2.995450 5.202481 2.509338 6.627215 6.694450 4.935565 7.253656 3.762300 5.110664 0.000000 2.871996 8.015574 7.263848 9.659324 9.965010 6.182519 1.412585 4.950931 5.263782 3.731408 6.499455 2.531180 7.355143 6.729340 4.472714 7.641357 3.105581 6.796431 2.292281 0.000000 7.526158 5.118638 3.103650 1.388879 1.263642 3.731625 8.043246 4.353826 3.917103 5.770841 4.850064 6.656638 2.414693 2.637205 5.123074 1.486409 6.340354 5.616169 8.723654 9.115335 0.000000 4.829282 7.711811 8.727076 10.816743 10.734691 6.651908 2.271321 5.717287 6.466243 4.308443 6.488729 3.638911 7.979032 7.963164 6.026580 8.587459 4.733133 6.395195 1.392535 2.292761 10.065076 0.000000 4.175938 8.610720 8.583948 10.901710 11.058632 7.108800 2.269538 5.995613 6.489704 4.653567 7.184104 3.646775 8.368355 7.980114 5.793875 8.794516 4.422458 7.315473 2.290498 1.392139 10.279200 1.445314 0.000000 4.583543 4.289926 5.855321 7.339914 6.882195 2.745240 2.642698 2.194598 3.465156 1.091610 2.606111 2.146813 4.112031 4.767183 3.907824 4.954785 3.405394 2.978750 2.681114 3.944088 6.371925 3.969798 4.582232 0.000000 7.516283 2.567451 6.084018 6.052609 4.528789 2.101262 6.246099 3.392956 4.531696 3.966590 1.102539 5.374963 2.528470 4.831182 5.792576 3.912347 6.122182 2.151106 6.247888 7.509472 4.703985 7.498016 8.190470 3.643668 0.000000 6.351053 3.376375 6.168907 6.886999 5.820128 2.127092 4.683278 2.730834 4.108115 2.683969 1.104595 4.028981 3.283469 4.927881 5.074230 4.509791 5.032850 2.175197 4.626790 5.898475 5.669901 5.812460 6.492478 2.081257 1.774464 0.000000 7.471801 3.057007 4.581095 3.923432 2.366598 2.106193 7.036771 3.390841 3.874148 4.582152 2.597823 5.837529 1.094116 3.471731 5.288881 2.141705 6.091223 3.422723 7.374310 8.272850 2.548672 8.721962 9.212591 4.778384 2.217400 3.522084 0.000000 2.650782 6.991309 2.441048 5.204413 6.445841 4.599688 4.662996 3.428704 2.158213 3.912108 5.932336 3.461486 4.818435 2.663138 1.094847 4.116355 2.172314 6.550576 5.890484 5.174466 5.255793 6.900940 6.529292 5.002626 6.682242 6.098090 5.900823 0.000000 7.719457 2.076439 7.488727 7.835469 6.530562 3.462860 5.839654 4.222390 5.551739 4.134350 2.181572 5.390715 4.333224 6.243759 6.532870 5.629849 6.455792 1.105164 5.308147 7.187578 6.585027 6.468189 7.523114 3.425694 2.544781 2.458237 4.239402 7.537423 0.000000 6.218569 2.071266 6.223352 6.988127 6.188369 2.741889 4.679252 3.043484 4.231545 2.953167 2.208668 4.074873 3.735806 5.058698 5.068695 4.769215 4.993236 1.103513 4.354484 6.088814 5.918472 5.665444 6.595432 2.589857 3.088238 2.656040 4.048790 6.041300 1.817922 0.000000 4.787885 5.486492 7.461852 9.194930 8.894615 4.823052 2.184682 4.117392 5.114268 2.818174 4.542938 2.799643 6.147818 6.522003 5.090502 6.901417 4.115741 4.216605 1.087499 3.319639 8.329994 2.255363 3.359166 2.294500 5.586725 4.072016 6.800456 6.101074 4.356058 3.428656 0.000000 2.361896 8.580055 6.954550 9.486900 9.996221 6.465880 2.181844 5.154820 5.201307 4.131652 6.977783 2.830874 7.521228 6.582723 4.219170 7.631836 2.924775 7.426561 3.318444 1.085581 9.068397 3.361388 2.256570 4.551357 7.951158 6.418610 8.497157 4.743571 7.916143 6.752957 4.291396 0.000000 5.882873 8.126859 9.712976 11.711399 11.508957 7.390863 3.322974 6.574553 7.418032 5.167602 7.053773 4.644310 8.740927 8.902835 7.051481 9.441696 5.781547 6.807412 2.211014 3.345538 10.904296 1.088852 2.271566 4.676953 8.027530 6.359642 9.409920 7.942376 6.722235 6.099517 2.732392 4.390684 0.000000 4.845445 9.691556 9.468063 11.859367 12.074418 8.155271 3.320614 7.027418 7.456192 5.705216 8.230069 4.655597 9.403878 8.930978 6.671885 9.795089 5.295460 8.383809 3.343649 2.208722 11.275305 2.271427 1.088573 5.636767 9.217369 7.498396 10.255774 7.323499 8.554884 7.673755 4.388555 2.732962 2.749977 0.000000 8.709905 6.839537 3.751244 0.997226 2.357289 5.644843 9.660871 6.110780 5.392944 7.522850 6.788888 8.246640 4.352247 3.920423 6.356643 3.262264 7.693894 7.480331 10.443794 10.643363 1.942944 11.767854 11.878283 8.215941 6.608603 7.609373 4.415227 6.180730 8.455810 7.730006 10.099427 10.474253 12.646867 12.840486 0.000000 0.4395160 0.1496799 0.1154586 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= 243 244 244 244 244 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13203 NPrTT= 69154 LenC2= 11156 LenP2D= 35699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.44D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 243 243 243 243 243 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1149.94643684842 -1149.25104600889 0.695390839533 -1149.96516999849 -0.714123989602 -1150.30314315251 -0.337973154019 -1150.31753898365 -0.014395831137 -1150.34939463693 -0.031855653290 -1150.35203559083 -0.002640953899 -1150.35230488229 -0.000269291454 -1150.35234543589 -0.000040553602 -1150.35235188474 -0.000006448854 -1150.35242222884 -0.000070344096 -1150.35238352709 0.000038701750 -1150.35242373293 -0.000040205842 -1150.35242613017 -0.000002397243 -1150.35242616411 -0.000000033932 -1150.35242619657 -0.000000032469 -1150.35242619770 -0.000000001123 -1150.35242619785 -0.000000000149 -1150.35242619784 0.000000000012 -1150.35242620 19 1.146869914112e+03 -6.454432708906e+03 2.276965274144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24167901e+00 1.93822847e+00 1.17490430e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 9 9 8 8 8 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 0.029515042 -0.035029950 -0.011678396 -0.061500375 0.000866364 -0.030795411 -0.008784313 -0.066306258 -0.018902989 -0.007123254 -0.026637501 0.012043325 -0.044296756 0.038548328 -0.010018802 0.012963550 -0.018456099 0.005132950 -0.000469629 -0.000279713 -0.001343083 0.005234249 -0.001761000 -0.003130159 -0.019197152 0.000556691 0.000249599 -0.006188517 0.010749878 0.001070660 -0.013513224 0.006940609 0.005153375 -0.003933018 0.012334437 0.004144541 0.012083155 0.052865593 0.010997074 -0.000756058 0.037956726 0.011812456 0.009330241 -0.001753083 0.000272753 0.019608162 -0.026890949 -0.006534102 -0.046443752 0.010791716 0.005548647 0.051508190 0.007116270 0.018577294 -0.003339176 0.026305047 -0.005435947 0.013407947 -0.023457530 0.010267002 0.039145183 -0.015237087 0.001707780 0.010637700 0.016584072 -0.003755008 0.015755765 -0.008452723 0.005608071 0.004466534 0.002915774 0.001875739 -0.005595982 0.000489576 0.001523095 0.006246236 -0.004409274 -0.000037623 -0.006939413 0.003125972 -0.000124078 -0.006985007 -0.003498991 -0.001014794 0.005525040 0.008242389 0.004502687 0.007815245 -0.004519181 -0.003186882 -0.002354419 0.001591062 -0.002279472 -0.001049876 -0.001411895 -0.000425218 0.003357414 0.004026736 -0.001573099 0.004496049 -0.002148285 0.001259817 -0.012625781 -0.001757723 -0.001511802 0.066306258 0.017944863 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1150.38769063206 -1150.38771403720 -0.000023405138 -1150.38771206008 0.000001977126 -1150.38771434888 -0.000002288809 -1150.38771438593 -0.000000037048 -1150.38771440792 -0.000000021986 -1150.38771440992 -0.000000002005 -1150.38771440996 -0.000000000032 -1150.38771440997 -0.000000000011 -1150.38771441 9 1.145145079205e+03 -6.384062418754e+03 2.242791527513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.298564 -24.276741 -18.804820 -18.758236 -18.738610 -14.103989 -14.081236 -10.037914 -10.018183 -10.013864 -9.999920 -9.998055 -9.994289 -9.991593 -9.985753 -9.954269 -9.948178 -9.941754 -9.940405 -9.940056 -9.937908 -9.910427 -9.906865 -1.128505 -1.096640 -1.013648 -0.950357 -0.935137 -0.931624 -0.927867 -0.825841 -0.778165 -0.760197 -0.738499 -0.715164 -0.699860 -0.677172 -0.638171 -0.629454 -0.620849 -0.579121 -0.575011 -0.554244 -0.535198 -0.520059 -0.512623 -0.509206 -0.494313 -0.473499 -0.471156 -0.463314 -0.448000 -0.440755 -0.430924 -0.426048 -0.421097 -0.417003 -0.407270 -0.405911 -0.400670 -0.394639 -0.388970 -0.384162 -0.382532 -0.378771 -0.360918 -0.353353 -0.345647 -0.341742 -0.336300 -0.331064 -0.329143 -0.319414 -0.317222 -0.277797 -0.269078 -0.259658 -0.232482 -0.224744 -0.215118 -0.207789 -0.197317 -0.105561 -0.096751 -0.056277 -0.042916 -0.015002 -0.004959 0.015121 0.019521 0.033241 0.045255 0.050087 0.058660 0.066401 0.079152 0.085576 0.096371 0.105216 0.110915 0.117374 0.121661 0.128127 0.130800 0.140820 0.145918 0.150287 0.157370 0.171255 0.175363 0.183289 0.186611 0.196034 0.201119 0.209535 0.211778 0.221749 0.225465 0.234101 0.242020 0.248616 0.259696 0.267158 0.270919 0.277151 0.279881 0.284567 0.287285 0.292533 0.298327 0.304041 0.308883 0.317483 0.324816 0.335415 0.337696 0.343931 0.344615 0.347615 0.351979 0.354061 0.362010 0.365038 0.371642 0.375486 0.383818 0.388510 0.397915 0.405781 0.412865 0.418419 0.425428 0.426703 0.435072 0.448767 0.459930 0.463542 0.464745 0.490109 0.500352 0.512208 0.518283 0.530848 0.542042 0.552541 0.568623 0.586527 0.590170 0.596008 0.603108 0.616329 0.620199 0.632460 0.636059 0.657377 0.677795 0.682841 0.700203 0.714502 0.731090 0.761704 0.769791 0.781807 0.798647 0.815852 0.818990 0.823520 0.840748 0.862320 0.868400 0.870962 0.882439 0.892426 0.904515 0.915176 0.937301 0.940886 0.948990 0.962607 0.972665 0.989210 0.996002 1.000270 1.023060 1.038471 1.051571 1.066397 1.073473 1.085229 1.091522 1.110941 1.119860 1.128509 1.147263 1.155829 1.180337 1.194987 1.218412 1.235689 1.263912 1.335563 1.354270 1.399103 1.410191 1.464357 1.514745 1.601126 1.708312 1.742668 1.843565 1.933743 22.230427 22.377437 22.404913 22.427033 22.456023 22.504284 22.541320 22.553354 22.560494 22.604383 22.627536 22.671016 22.701147 22.708258 22.717319 22.762236 31.470600 31.497984 41.474396 41.549211 41.569433 52.919060 52.974286 37.167524 37.169410 29.115565 29.117411 29.117160 22.045245 22.045313 15.956736 15.955560 15.959829 15.955104 15.954160 15.956807 15.954923 15.953322 15.952565 15.951944 15.956500 15.952359 15.952552 15.956396 15.956288 15.956121 3.661685 3.652323 2.497429 1.922579 2.567790 1.877070 2.812645 1.610323 1.617048 1.659758 1.766275 1.783371 1.772344 1.653967 1.761267 1.732288 1.719811 1.786331 1.580532 1.675671 1.487993 1.601716 1.324879 2.130841 1.441593 1.452322 1.637432 1.750559 1.932719 1.738099 1.456631 1.695829 1.614795 1.930468 1.767817 1.501863 1.650262 1.641677 1.744109 1.645641 1.869261 1.715883 1.408773 1.569863 1.924499 2.224118 2.432494 1.665004 2.381643 2.627158 2.629875 1.434875 2.073418 1.806462 2.442622 1.534468 1.880538 1.215697 2.419346 1.681022 1.795148 1.821716 1.954155 1.917611 2.209997 2.590451 1.446683 1.677288 1.884675 1.597648 1.516373 1.367226 1.468520 1.819440 1.359284 1.970020 1.953063 1.324879 1.625805 1.444374 1.637863 1.529974 1.433736 1.625982 2.621297 1.606413 1.660111 1.718535 1.833363 1.742154 1.547750 1.965138 1.464458 1.369258 1.590587 1.252859 1.853307 1.134481 1.564909 1.678263 1.545020 1.576361 1.489090 2.412119 1.776972 2.233140 1.813447 1.711119 1.379504 1.632715 1.802341 1.850839 1.761799 1.984339 1.308786 1.846014 1.817941 2.129099 1.845645 1.676976 2.237156 1.891511 1.721543 1.647166 1.922621 1.973062 2.532736 2.043783 2.137759 1.735251 2.277293 2.024273 2.006774 2.120464 2.118409 1.935203 2.339705 2.612821 1.763523 2.184250 1.954786 2.847211 2.633671 2.949854 2.343890 2.399267 2.628558 2.940603 2.911924 2.454445 2.466112 2.570664 2.300046 2.303479 2.306713 2.236013 2.519709 2.789854 2.668603 2.594031 2.645719 2.755113 2.637641 2.579831 2.673190 2.922160 2.447429 2.784461 2.860708 2.862551 3.044399 2.961443 2.981337 3.011500 2.952733 2.840283 3.134006 2.980033 2.945485 2.866537 2.871666 2.830197 2.815099 2.917321 3.015103 2.911837 2.858281 2.963761 2.880818 2.972713 3.054673 3.037119 2.925336 2.940138 3.088318 3.073687 2.997560 2.863827 2.849435 3.006691 2.887218 4.012124 4.123279 4.897192 5.193279 5.145955 6.130275 6.419702 57.409320 57.403072 57.406247 57.407440 57.400826 57.403276 57.389908 57.404161 57.402862 57.400311 57.407452 57.401817 57.398171 57.390900 57.385574 57.384564 80.071188 80.071616 105.853092 105.841500 105.843422 135.444695 135.434097 1.145145079205D+03 PT5040.300S Wed Jul 5 22:19:14 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 F F O O O 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 -0.157487 -0.176879 -0.189345 -0.371191 -0.229704 -0.168608 -0.178886 0.388721 0.191439 -0.503428 -0.486165 0.332757 -0.309626 0.070825 -0.574508 0.106527 0.198337 -0.192810 -0.220808 -0.186036 0.087703 -0.308428 -0.315253 0.251318 0.267948 0.244331 0.282936 0.310893 0.208952 0.221029 0.245929 0.276503 0.250057 0.252198 0.380763 0.00000 -14.10399 -14.08124 -10.03791 -10.01818 -10.01386 -9.99992 -9.99805 -9.99429 -9.99159 -9.98575 -9.95427 -9.94818 -9.94175 -9.94041 -9.94006 -9.93791 -9.91043 -9.90686 -1.12851 -1.09664 -1.01365 -0.95036 -0.93514 -0.93162 -0.92787 -0.82584 -0.77817 -0.76020 -0.73850 -0.71516 -0.69986 -0.67717 -0.63817 -0.62945 -0.62085 -0.57912 -0.57501 -0.55424 -0.53520 -0.52006 -0.51262 -0.50921 -0.49431 -0.47350 -0.47116 -0.46331 -0.44800 -0.44075 -0.43092 -0.42605 -0.42110 -0.41700 -0.40727 -0.40591 -0.40067 -0.39464 -0.38897 -0.38416 -0.38253 -0.37877 -0.36092 -0.35335 -0.34565 -0.34174 -0.33630 -0.33106 -0.32914 -0.31941 -0.31722 -0.27780 -0.26908 -0.25966 -0.23248 -0.22474 -0.21512 -0.20779 -0.19732 -0.10556 -0.09675 -0.05628 -0.04292 -0.01500 -0.00496 0.01512 0.01952 0.03324 0.04526 0.05009 0.05866 0.06640 0.07915 0.08558 0.09637 0.10522 0.11091 0.11737 0.12166 0.12813 0.13080 0.14082 0.14592 0.15029 0.15737 0.17126 0.17536 0.18329 0.18661 0.19603 0.20112 0.20954 0.21178 0.22175 0.22546 0.23410 0.24202 0.24862 0.25970 0.26716 0.27092 0.27715 0.27988 0.28457 0.28728 0.29253 0.29833 0.30404 0.30888 0.31748 0.32482 0.33542 0.33770 0.34393 0.34462 0.34762 0.35198 0.35406 0.36201 0.36504 0.37164 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13099 0.86131 1.02636 0.92035 1.27815 1.25472 1.38279 0.42086 0.41414 0.49567 1.13101 0.86138 1.02226 0.93217 1.15465 1.41287 1.33906 0.39538 0.50158 0.46767 1.13254 0.85914 0.97671 0.86555 1.32723 1.04524 0.99081 0.43691 0.22746 0.35469 1.13240 0.85928 0.96005 0.89486 1.05760 1.13272 1.24602 0.25836 0.35183 0.48924 1.13253 0.85918 0.97294 0.86021 1.19779 1.13039 1.04847 0.35548 0.33960 0.38274 1.15914 0.83106 0.82114 0.72398 0.98591 0.97189 1.13713 0.04937 0.09127 0.39123 1.15918 0.83104 0.82874 0.72267 0.97459 1.00744 1.11075 0.07862 0.12499 0.38239 1.17433 0.81381 0.75706 0.36210 0.88683 0.87966 0.82310 -0.11693 -0.13607 0.17701 1.17432 0.81376 0.74883 0.49385 0.92270 0.89164 0.80400 -0.07395 -0.18746 0.22513 1.17424 0.81397 0.74032 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0.06318 0.11070 0.23193 1.17436 0.81426 0.75049 0.52920 0.93485 0.87517 0.81374 0.14184 0.02398 0.24168 0.51545 0.22500 0.50904 0.22282 0.51059 0.25111 0.50532 0.20013 0.49899 0.18657 0.51227 0.26931 0.51297 0.25456 0.51443 0.23957 0.51037 0.21312 0.51240 0.24066 0.51206 0.23839 0.47367 0.14565 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 F F O O O 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 -0.185354 -0.218029 -0.216276 -0.382369 -0.279337 -0.162118 -0.220417 0.379104 0.187190 -0.505060 -0.442158 0.344217 -0.296582 0.086703 -0.564501 0.108192 0.188039 -0.187761 -0.198438 -0.171886 0.109112 -0.298222 -0.299578 0.259547 0.268135 0.238301 0.294550 0.314442 0.218419 0.232472 0.245995 0.276504 0.246937 0.249547 0.380681 0.00000 1.55051254e+00 2.25039924e+00 8.36962069e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9410 5.7199 2.1273 7.2646 -142.3803 -130.0328 -134.5332 5.2037 0.0140 2.1071 -6.7315 5.6160 1.1156 5.2037 0.0140 2.1071 32.5784 55.1900 -15.5500 42.8987 -46.0333 -5.8039 -12.8632 -7.2248 22.4747 -20.4599 -7610.1915 -2507.4120 -307.2970 386.8819 257.9003 -75.0743 43.2204 45.7841 0.2070 -1823.5741 -1516.9685 -482.3813 -70.0354 -45.1429 -24.9209 0 -1150.3877144 8.641E-9 5.896E-5 -5.0047357,4.175336,0.8293998,3.8688317,0.0104185,1.5666035 C01 [X(C16H12F2N2O3)] 1.5505125 2.2503992 0.8369621 @ -0.000028528 0.000030520 0.000011207 -0.000088848 0.000003466 -0.000032875 -0.000051765 0.000096116 0.000019425 0.000020018 0.000022825 -0.000001790 0.000125356 -0.000121056 -0.000055543 -0.000027758 0.000054130 -0.000031560 -0.000031243 -0.000021174 0.000023334 -0.000010839 0.000041497 0.000041831 0.000090229 0.000022782 -0.000010338 -0.000012917 -0.000002392 0.000012703 0.000082719 -0.000048064 -0.000067552 0.000107665 0.000003409 0.000009952 0.000052085 -0.000125875 -0.000017196 0.000120103 -0.000145750 -0.000019192 -0.000113820 -0.000055097 -0.000006544 -0.000182996 0.000072780 0.000008759 0.000073916 0.000019577 0.000005046 0.000039432 -0.000005593 0.000056238 -0.000006868 -0.000035919 -0.000134496 -0.000074388 0.000011895 0.000076103 -0.000167392 0.000088891 0.000036332 -0.000015508 0.000085943 0.000152868 0.000050367 -0.000070600 -0.000145307 -0.000007584 0.000006890 -0.000014832 -0.000016803 0.000036794 0.000052792 -0.000050826 -0.000014760 0.000020657 0.000014555 0.000039143 0.000022110 0.000008809 0.000013077 0.000001924 0.000013257 -0.000001055 -0.000024502 0.000024378 -0.000000650 -0.000005199 0.000008725 0.000003340 -0.000020892 0.000019392 -0.000009471 0.000010033 0.000004348 0.000003866 0.000022862 0.000006067 0.000000790 -0.000010890 0.000026661 -0.000000273 0.000014533 306.1796063999998 AuxInfo=1/0/N:22,23,18,19,20,11,15,10,13,9,16,17,8,12,14,21,2,1,7,6,3,4,5/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,23.1/rA:35FFO1OO1NNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s6;s7s10;s6;s3s9;s9;s13s14;s1s12s15;s2s11;s7;s7;s4s5s16;s19;s20s22;s10;s11;s11;s13;s15;s18;s18;s19;s20;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000129218 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H12F2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.1796063999998 0 1 AuxInfo=1/0/N:22,23,18,19,20,11,15,10,13,9,16,17,8,12,14,21,2,1,7,6,3,4,5/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,23.1/rA:35FFO1OO1NNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s6;s7s10;s6;s3s9;s9;s13s14;s1s12s15;s2s11;s7;s7;s4s5s16;s19;s20s22;s10;s11;s11;s13;s15;s18;s18;s19;s20;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-984.inp" -scrdir="/scratch/" chk=000129218-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 000129218 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 19 19 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 (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| 0.000188 0.000059 0.010939 0.002538 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.078982e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1845.7381236341 254 600 254 82 82 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 35 35 35 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 0 306.1796063999998 AuxInfo=1/0/N:22,23,18,19,20,11,15,10,13,9,16,17,8,12,14,21,2,1,7,6,3,4,5/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,23.1/rA:35FFO1OO1NNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s6;s7s10;s6;s3s9;s9;s13s14;s1s12s15;s2s11;s7;s7;s4s5s16;s19;s20s22;s10;s11;s11;s13;s15;s18;s18;s19;s20;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.796294 0.000000 5.036987 6.421016 0.000000 7.716292 6.307879 2.791131 0.000000 8.602003 5.015407 4.359916 2.313925 0.000000 5.629234 3.015237 4.193603 4.860960 4.140801 0.000000 2.872876 6.610934 6.488779 8.690259 8.831086 4.933084 0.000000 4.209550 4.009438 3.715880 5.198294 5.072890 1.420181 3.760488 0.000000 3.708848 4.994208 2.405803 4.412855 4.916536 2.444391 4.287482 1.428305 0.000000 3.713038 4.523999 4.873446 6.599326 6.449327 2.478014 2.455136 1.418629 2.467721 0.000000 6.547531 2.422840 5.673194 6.105448 4.945931 1.480743 5.199207 2.529046 3.817926 2.934446 0.000000 2.442384 5.791991 5.098177 7.273633 7.492851 3.771647 1.419470 2.466586 2.868121 1.412988 4.347250 0.000000 6.400975 3.292235 3.678687 3.649803 2.772213 1.374803 6.154331 2.418607 2.780458 3.724512 2.457923 4.885147 0.000000 4.904699 5.253126 1.271215 2.931396 3.790624 2.923993 5.788155 2.578657 1.501695 3.866969 4.402730 4.368805 2.485577 0.000000 2.403969 6.159880 2.812250 5.360047 6.214299 3.731944 3.768990 2.444047 1.415128 2.817355 4.972788 2.464749 4.195427 2.503010 0.000000 6.172462 4.420645 2.451929 2.418980 2.431410 2.453620 6.557154 2.879891 2.490605 4.298519 3.777495 5.173573 1.392371 1.475189 3.791391 0.000000 1.407046 6.478127 4.201905 6.697964 7.349255 4.222621 2.492963 2.802809 2.434958 2.424343 5.168085 1.424696 5.032368 3.789719 1.389730 4.925479 0.000000 6.956406 1.460233 6.417191 6.819917 5.682883 2.516229 5.407819 3.291691 4.547319 3.437890 1.531971 4.736963 3.372341 5.183951 5.584995 4.605947 5.648954 0.000000 4.195873 6.397624 7.527969 9.503619 9.380826 5.307884 1.412951 4.391937 5.214570 2.995451 5.202481 2.509338 6.627215 6.694450 4.935566 7.253656 3.762300 5.110665 0.000000 2.871996 8.015574 7.263849 9.659324 9.965010 6.182520 1.412584 4.950931 5.263782 3.731408 6.499455 2.531180 7.355144 6.729340 4.472714 7.641357 3.105581 6.796432 2.292281 0.000000 7.526158 5.118638 3.103649 1.388879 1.263642 3.731625 8.043247 4.353826 3.917103 5.770841 4.850064 6.656639 2.414693 2.637205 5.123073 1.486409 6.340354 5.616169 8.723654 9.115335 0.000000 4.829282 7.711810 8.727076 10.816743 10.734691 6.651908 2.271321 5.717286 6.466243 4.308444 6.488729 3.638911 7.979032 7.963164 6.026580 8.587459 4.733132 6.395195 1.392534 2.292762 10.065076 0.000000 4.175938 8.610720 8.583949 10.901711 11.058632 7.108801 2.269538 5.995613 6.489705 4.653568 7.184104 3.646775 8.368356 7.980114 5.793875 8.794516 4.422458 7.315473 2.290499 1.392139 10.279200 1.445315 0.000000 4.583543 4.289925 5.855321 7.339914 6.882195 2.745240 2.642699 2.194598 3.465156 1.091611 2.606111 2.146813 4.112031 4.767183 3.907824 4.954785 3.405394 2.978750 2.681115 3.944089 6.371925 3.969798 4.582233 0.000000 7.516283 2.567451 6.084017 6.052609 4.528789 2.101261 6.246100 3.392956 4.531695 3.966590 1.102539 5.374964 2.528470 4.831182 5.792576 3.912346 6.122182 2.151107 6.247889 7.509472 4.703985 7.498016 8.190470 3.643668 0.000000 6.351052 3.376374 6.168906 6.886998 5.820128 2.127092 4.683278 2.730834 4.108115 2.683969 1.104595 4.028981 3.283469 4.927880 5.074229 4.509790 5.032849 2.175197 4.626790 5.898475 5.669900 5.812459 6.492478 2.081256 1.774464 0.000000 7.471801 3.057007 4.581094 3.923431 2.366598 2.106193 7.036772 3.390842 3.874148 4.582152 2.597823 5.837530 1.094116 3.471731 5.288881 2.141704 6.091223 3.422724 7.374311 8.272851 2.548671 8.721962 9.212592 4.778384 2.217400 3.522084 0.000000 2.650782 6.991309 2.441049 5.204413 6.445841 4.599688 4.662996 3.428703 2.158213 3.912107 5.932336 3.461486 4.818435 2.663137 1.094847 4.116355 2.172314 6.550576 5.890484 5.174466 5.255793 6.900940 6.529292 5.002626 6.682241 6.098090 5.900822 0.000000 7.719456 2.076438 7.488726 7.835468 6.530561 3.462860 5.839655 4.222390 5.551738 4.134350 2.181572 5.390715 4.333224 6.243758 6.532870 5.629848 6.455792 1.105164 5.308148 7.187578 6.585026 6.468188 7.523114 3.425693 2.544782 2.458237 4.239402 7.537423 0.000000 6.218569 2.071266 6.223352 6.988128 6.188369 2.741889 4.679252 3.043484 4.231545 2.953167 2.208668 4.074873 3.735806 5.058698 5.068695 4.769215 4.993235 1.103514 4.354484 6.088814 5.918472 5.665443 6.595432 2.589856 3.088239 2.656040 4.048790 6.041300 1.817922 0.000000 4.787884 5.486492 7.461852 9.194930 8.894616 4.823053 2.184682 4.117393 5.114268 2.818175 4.542939 2.799643 6.147818 6.522003 5.090503 6.901417 4.115741 4.216606 1.087499 3.319639 8.329995 2.255363 3.359166 2.294501 5.586726 4.072017 6.800457 6.101074 4.356058 3.428655 0.000000 2.361896 8.580054 6.954550 9.486899 9.996221 6.465881 2.181844 5.154819 5.201307 4.131652 6.977783 2.830873 7.521228 6.582722 4.219170 7.631835 2.924774 7.426561 3.318444 1.085581 9.068397 3.361388 2.256571 4.551357 7.951158 6.418609 8.497157 4.743571 7.916143 6.752956 4.291395 0.000000 5.882873 8.126858 9.712976 11.711399 11.508957 7.390863 3.322974 6.574553 7.418032 5.167603 7.053773 4.644309 8.740927 8.902834 7.051481 9.441696 5.781547 6.807412 2.211014 3.345538 10.904295 1.088852 2.271566 4.676953 8.027530 6.359642 9.409920 7.942375 6.722235 6.099516 2.732392 4.390684 0.000000 4.845445 9.691556 9.468064 11.859367 12.074418 8.155272 3.320614 7.027418 7.456192 5.705216 8.230070 4.655596 9.403879 8.930978 6.671885 9.795088 5.295460 8.383810 3.343649 2.208722 11.275305 2.271428 1.088573 5.636767 9.217370 7.498396 10.255775 7.323499 8.554884 7.673754 4.388555 2.732962 2.749977 0.000000 8.709904 6.839537 3.751243 0.997226 2.357290 5.644843 9.660872 6.110780 5.392944 7.522849 6.788888 8.246640 4.352247 3.920424 6.356643 3.262264 7.693894 7.480331 10.443794 10.643363 1.942944 11.767854 11.878283 8.215941 6.608603 7.609373 4.415227 6.180730 8.455810 7.730007 10.099427 10.474252 12.646866 12.840486 0.000000 C16H12F2N2O3 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 0 306.1796063999998 AuxInfo=1/0/N:22,23,18,19,20,11,15,10,13,9,16,17,8,12,14,21,2,1,7,6,3,4,5/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,23.1/rA:35FFO1OO1NNC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s6;s7s10;s6;s3s9;s9;s13s14;s1s12s15;s2s11;s7;s7;s4s5s16;s19;s20s22;s10;s11;s11;s13;s15;s18;s18;s19;s20;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4395160 0.1496799 0.1154586 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= 13203 NPrTT= 69154 LenC2= 11156 LenP2D= 35699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.44D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 243 243 243 243 243 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1149.98120993730 -1149.15596170626 0.825248231039 -1149.94944335109 -0.793481644831 -1150.15737256473 -0.207929213637 -1150.36267400931 -0.205301444586 -1150.37580076003 -0.013126750720 -1150.38656302397 -0.010762263937 -1150.38746036104 -0.000897337068 -1150.38760049602 -0.000140134987 -1150.38762179441 -0.000021298384 -1150.38771265909 -0.000090864681 -1150.38770396432 0.000008694773 -1150.38771366263 -0.000009698313 -1150.38771384410 -0.000000181469 -1150.38771392913 -0.000000085035 -1150.38771395104 -0.000000021909 -1150.38771395209 -0.000000001049 -1150.38771395221 -0.000000000121 -1150.38771395218 0.000000000028 -1150.38771395 19 1.145145071294e+03 -6.384062447809e+03 2.242791538929e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916497. IVT= 215632 IEndB= 215632 NGot= 939524096 MDV= 414898160 LenX= 414898160 LenY= 414833203 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= 32385 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532711462. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 8.87D+02 1.63D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 2.89D+02 2.88D+00. 105 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 9.43D-01 1.33D-01. 105 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 7.52D-04 2.54D-03. 93 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 1.68D-07 3.95D-05. 21 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 2.20D-11 3.51D-07. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 5.06D-15 7.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 536 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.131 -19.446 210.635 2.311 -10.370 92.797 617.763 -48.570 492.675 9.407 -46.719 155.336 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3370.300S Wed Jul 5 22:33:58 2017 -24.29856 -24.27674 -18.80482 -18.75824 -18.73861 -14.10399 -14.08124 -10.03791 -10.01818 -10.01386 -9.99992 -9.99805 -9.99429 -9.99159 -9.98575 -9.95427 -9.94818 -9.94176 -9.94040 -9.94006 -9.93791 -9.91043 -9.90686 -1.12850 -1.09664 -1.01365 -0.95036 -0.93514 -0.93162 -0.92787 -0.82584 -0.77817 -0.76020 -0.73850 -0.71516 -0.69986 -0.67717 -0.63817 -0.62945 -0.62085 -0.57912 -0.57501 -0.55424 -0.53520 -0.52006 -0.51262 -0.50921 -0.49431 -0.47350 -0.47116 -0.46331 -0.44800 -0.44076 -0.43092 -0.42605 -0.42110 -0.41700 -0.40727 -0.40591 -0.40067 -0.39464 -0.38897 -0.38416 -0.38253 -0.37877 -0.36092 -0.35335 -0.34565 -0.34174 -0.33630 -0.33106 -0.32914 -0.31942 -0.31722 -0.27780 -0.26908 -0.25966 -0.23248 -0.22474 -0.21512 -0.20779 -0.19732 -0.10556 -0.09675 -0.05628 -0.04292 -0.01500 -0.00496 0.01512 0.01952 0.03324 0.04525 0.05009 0.05866 0.06640 0.07915 0.08558 0.09637 0.10522 0.11092 0.11737 0.12166 0.12813 0.13080 0.14082 0.14592 0.15029 0.15737 0.17125 0.17536 0.18329 0.18661 0.19603 0.20112 0.20954 0.21178 0.22175 0.22547 0.23410 0.24202 0.24861 0.25970 0.26716 0.27092 0.27715 0.27988 0.28457 0.28728 0.29253 0.29833 0.30404 0.30889 0.31748 0.32482 0.33541 0.33770 0.34393 0.34462 0.34762 0.35198 0.35406 0.36201 0.36503 0.37164 0.37549 0.38382 0.38851 0.39792 0.40578 0.41287 0.41842 0.42543 0.42670 0.43507 0.44877 0.45993 0.46354 0.46474 0.49010 0.50035 0.51221 0.51828 0.53084 0.54205 0.55254 0.56862 0.58653 0.59017 0.59601 0.60311 0.61633 0.62020 0.63246 0.63607 0.65738 0.67779 0.68284 0.70021 0.71451 0.73109 0.76170 0.76979 0.78181 0.79865 0.81585 0.81899 0.82352 0.84075 0.86232 0.86840 0.87096 0.88244 0.89243 0.90451 0.91518 0.93730 0.94089 0.94899 0.96261 0.97267 0.98921 0.99600 1.00027 1.02307 1.03847 1.05157 1.06640 1.07347 1.08523 1.09152 1.11093 1.11986 1.12851 1.14727 1.15583 1.18033 1.19498 1.21841 1.23569 1.26391 1.33557 1.35426 1.39910 1.41019 1.46436 1.51475 1.60113 1.70831 1.74267 1.84356 1.93374 22.23043 22.37744 22.40491 22.42703 22.45602 22.50428 22.54132 22.55335 22.56050 22.60438 22.62754 22.67102 22.70115 22.70826 22.71732 22.76224 31.47060 31.49798 41.47440 41.54921 41.56943 52.91906 52.97429 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 F F O O O 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 -0.185357 -0.218025 -0.216269 -0.382369 -0.279339 -0.162125 -0.220450 0.379107 0.187164 -0.505044 -0.442187 0.344249 -0.296597 0.086690 -0.564487 0.108187 0.188045 -0.187745 -0.198424 -0.171861 0.109119 -0.298224 -0.299574 0.259539 0.268150 0.238302 0.294554 0.314440 0.218418 0.232467 0.245993 0.276494 0.246934 0.249545 0.380680 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 F F O O O N N C C C C C C C C C C C C C C C C -0.185357 -0.218025 -0.216269 -0.001689 -0.279339 -0.162125 -0.220450 0.379107 0.187164 -0.245505 0.064265 0.344249 -0.002043 0.086690 -0.250047 0.108187 0.188045 0.263140 0.047569 0.104633 0.109119 -0.051290 -0.050029 0.00000 -1.55896737e+00 2.23555760e+00 -8.60707363e-01 3.49131129e+02 -1.94463138e+01 2.10635221e+02 2.31107477e+00 -1.03695999e+01 9.27968717e+01 -5.4682 -3.1951 -0.0008 -0.0007 -0.0005 5.0211 27.2454 35.6487 43.5643 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2387 35.6444 43.5611 50.3793 57.1688 64.7774 88.9076 109.4073 140.7757 163.9858 174.0660 204.2127 235.8899 241.9834 271.8181 304.9686 322.7301 346.4546 363.4522 372.6531 384.9784 435.9226 454.4109 476.1812 494.2033 525.8733 554.7720 578.3358 596.6314 602.6968 613.9818 641.6432 653.3223 674.1109 683.9811 698.3600 722.5715 730.1379 732.4608 761.8880 799.7668 820.2000 837.5439 841.4200 850.6396 858.7527 886.3071 903.2464 931.9167 952.5087 963.3247 989.1288 1000.0291 1039.2511 1056.8236 1072.0056 1077.1447 1091.3032 1096.1938 1120.4330 1159.3666 1191.7074 1216.1756 1227.3196 1248.1883 1253.3994 1260.2288 1285.2679 1325.7923 1350.9825 1363.0164 1368.3383 1372.3319 1386.8364 1399.2218 1406.6256 1457.3668 1463.4967 1469.8127 1476.8685 1506.0547 1528.8470 1558.4126 1563.2962 1589.8196 1627.1983 1633.6186 3018.4799 3030.2448 3088.4511 3100.5078 3163.0308 3164.1620 3177.6435 3210.4198 3224.3914 3241.7779 3266.3834 3495.5428 7.4961 10.8123 6.8790 6.1551 10.2628 5.4045 5.9549 4.0305 5.7951 5.9858 5.8970 5.5317 5.8702 8.3586 10.1014 7.1266 5.2058 6.1936 5.4138 7.5671 5.3519 4.1812 3.9219 4.3845 3.7717 4.9129 3.7687 4.8953 1.8512 2.8691 2.7090 3.9356 3.6822 5.6462 1.3439 4.2342 5.3606 1.3652 4.0301 5.9199 5.7733 5.6624 1.3787 2.9051 1.6563 5.5260 1.3516 4.0674 1.4240 1.6150 2.0384 2.5075 3.0007 3.1864 2.8587 1.2964 2.3997 2.0456 1.6812 1.8095 2.4821 1.2841 2.7067 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