Gaussian 09 GINC-KIMIK2132 CBGUSER 000052885 EM64L-G09RevD.01 18-May-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 295.2032031999998 0 1 AuxInfo=1/0/N:16,15,13,12,10,9,11,19,20,21,22,7,17,23,6,8,18,14,1,5,4,3,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36FO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s2s4s8;s9;s12s15;;s3s5s17;s17;s17;s19;s20;s1s21s22;s9;s10;s11;s12;s13;s15;s16;s4;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32268.inp" -scrdir="/scratch/" chk=000052885.chk nprocshared=8 mem=31GB #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 000052885 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 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 15 15 16 17 17 17 19 19 20 20 21 21 22 22 23 14 18 5 14 31 18 32 7 8 9 10 12 11 14 15 24 13 25 13 26 16 27 28 16 29 30 18 19 20 21 33 22 34 23 35 23 36 1.3393 1.2414 1.2285 1.3752 1.3932 1.0152 1.3817 1.0143 1.4152 1.4044 1.4045 1.4045 1.4044 1.3953 1.4601 1.3951 1.0873 1.3952 1.0881 1.3918 1.0872 1.3952 1.0879 1.0862 1.3916 1.0862 1.0861 1.486 1.3793 1.3794 1.3949 1.0859 1.3949 1.085 1.3948 1.086 1.3949 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 14 4 4 18 7 7 8 6 6 10 6 6 11 6 6 15 7 7 13 8 8 13 7 7 16 10 10 11 2 2 4 9 9 16 12 12 15 18 18 19 3 3 5 17 17 21 17 17 22 19 19 23 20 20 23 1 1 21 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 31 31 18 32 32 8 9 9 10 12 12 11 14 14 15 24 24 13 25 25 13 26 26 16 27 27 11 28 28 4 8 8 16 29 29 15 30 30 19 20 20 5 17 17 21 33 33 22 34 34 23 35 35 23 36 36 21 22 22 119.6472 117.1824 123.1604 118.6922 116.0956 125.0155 119.2687 119.2694 121.462 119.2851 119.2844 121.4305 120.6899 122.4257 116.8844 120.676 121.6581 117.6658 120.6748 120.5429 118.7823 120.0368 120.7829 119.1803 120.6708 120.5386 118.7906 120.0447 119.9393 120.016 122.9491 120.4069 116.6389 120.0542 119.9556 119.9902 120.0451 119.9372 120.0176 118.8505 118.869 122.2804 124.9474 119.3625 115.6851 118.8551 122.0494 119.0947 118.8626 123.3273 117.781 120.0048 120.0299 119.9653 119.9941 120.0539 119.9507 120.0136 119.9834 120.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 31 31 5 5 31 31 4 4 32 32 8 8 9 9 7 7 9 9 7 7 8 8 6 6 12 12 6 6 10 10 6 6 14 14 6 6 11 11 6 6 24 24 7 7 25 25 8 8 26 26 7 7 27 27 9 9 29 29 19 19 20 20 18 18 20 20 18 18 19 19 17 17 33 33 17 17 34 34 19 19 35 35 20 20 36 36 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 5 5 5 14 14 14 14 18 18 18 18 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 18 32 18 32 2 8 2 8 3 17 3 17 10 12 10 12 11 14 11 14 15 24 15 24 13 25 13 25 16 27 16 27 13 26 13 26 2 4 2 4 16 29 16 29 11 28 11 28 10 28 10 28 15 30 15 30 12 30 12 30 3 5 3 5 21 33 21 33 22 34 22 34 23 35 23 35 23 36 23 36 1 22 1 22 1 21 1 21 -152.5664 32.2712 28.547 -146.6154 -0.0022 -179.1762 178.8146 -0.3594 0.0046 -179.1757 174.6988 -4.4816 -0.0003 -179.9917 179.9932 0.0018 -0.014 179.9998 179.9926 0.0065 0.0082 179.9364 -179.9985 -0.0702 -0.0002 -179.9924 179.991 -0.0012 -0.02 -179.9984 179.9888 0.0105 0.0289 -179.9799 -179.9841 0.007 90.7873 -90.0164 -89.1994 89.9969 -0.0001 179.9785 -179.9311 0.0475 0.015 179.9955 -179.9927 -0.0122 -0.0293 179.9903 179.9794 -0.001 0.0284 -179.9851 -179.9929 -0.0064 -0.0182 179.9953 -179.9968 0.0166 -26.1625 153.0666 153.7819 -26.989 179.943 -0.3739 0.0005 179.6836 -179.9338 -1.9424 0.0086 178.0 -0.0085 179.9229 -179.7012 0.2303 -0.0097 179.574 -178.1128 1.4709 179.9739 0.0074 0.0424 -179.9241 -179.9647 0.0019 0.4512 -179.5822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 216 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 36 36 36 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= 13530 NPrTT= 70647 LenC2= 10886 LenP2D= 34669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.29D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00328 0.00457 0.00929 0.01256 0.01753 0.01844 0.01892 0.01904 0.01981 0.01999 0.02011 0.02075 0.02090 0.02092 0.02096 0.02097 0.02142 0.02156 0.02157 0.02157 0.02160 0.02166 0.02169 0.02174 0.02182 0.02200 0.02211 0.02256 0.02277 0.02319 0.02334 0.03916 0.04817 0.13350 0.14615 0.15632 0.15979 0.15993 0.15998 0.16000 0.16001 0.16004 0.16020 0.16022 0.16033 0.16214 0.21018 0.21740 0.21993 0.22016 0.22077 0.22145 0.22622 0.23416 0.23648 0.24476 0.24673 0.24989 0.25051 0.25275 0.25706 0.28997 0.29523 0.31905 0.34523 0.35040 0.35067 0.35189 0.35248 0.35256 0.35262 0.35272 0.35275 0.35308 0.35520 0.35764 0.38563 0.39276 0.41681 0.41998 0.42583 0.43241 0.43691 0.44647 0.45262 0.45510 0.45640 0.45761 0.45811 0.46273 0.46481 0.46679 0.46775 0.47465 0.48338 0.48793 0.49276 0.50598 0.51112 0.54297 0.86935 0.90522 RFO step: Lambda=-4.81261782D-08. 1 2 0.00090703 0.00000042 0.00000025 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 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 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 2.65733 2.42160 2.41875 2.63837 2.62093 1.93801 2.61101 1.93859 2.74474 2.73859 2.71397 2.70825 2.71072 2.65882 2.82774 2.64047 2.06426 2.63631 2.07191 2.69244 2.07111 2.63589 2.07208 2.06864 2.70226 2.07020 2.06996 2.82522 2.68243 2.68553 2.66122 2.06780 2.66373 2.07028 2.65719 2.06633 2.65812 2.06626 2.05374 1.98352 2.24100 2.06161 1.96174 2.25793 2.06381 2.06517 2.15411 2.09201 2.08538 2.10580 2.09207 2.11528 2.07569 2.10692 2.07344 2.10246 2.10764 2.07364 2.10187 2.11811 2.09343 2.07078 2.10858 2.07082 2.10379 2.09248 2.10479 2.08586 2.06554 2.20505 2.01257 2.10955 2.08792 2.08569 2.09076 2.10085 2.09157 2.03872 2.16149 2.08295 2.08001 2.15497 2.04819 2.10912 2.06002 2.11405 2.10469 2.12013 2.05821 2.06082 2.12614 2.09622 2.06328 2.12453 2.09536 2.07079 2.06692 2.14547 -3.09428 -0.01275 -0.05019 3.03134 0.03131 -3.10424 -2.99625 0.15138 0.00674 -3.13988 -3.06301 0.07356 0.01472 -3.12628 -3.14076 0.00142 -0.02479 3.13561 3.13145 0.00867 -0.00380 3.10873 3.12313 -0.04752 0.00162 3.13485 -3.14058 -0.00734 0.00143 -3.14150 -3.13956 0.00070 0.01897 -3.07712 -3.14101 0.04609 0.58164 -2.56656 -2.54132 0.59367 0.00336 3.13807 -3.10869 0.02603 -0.00816 3.12275 -3.14126 -0.01035 -0.00223 -3.13325 3.09444 -0.03658 -0.00197 3.14110 3.14098 0.00087 -0.00043 3.13970 -3.13515 0.00498 0.12037 -3.01596 -3.01399 0.13287 3.14008 -0.00368 -0.00840 3.13103 -3.14100 0.01965 0.00799 -3.11454 0.00212 -3.13944 -3.13724 0.00438 -0.00134 -3.13803 3.12185 -0.01483 -3.14135 0.00485 0.00022 -3.13677 3.14095 -0.00523 -0.00546 3.13154 -0.00002 -0.00003 -0.00007 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00006 0.00003 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0.00043 -0.00005 0.00003 -0.00006 0.00002 0.00016 0.00016 0.00017 0.00016 -0.00008 -0.00003 -0.00009 -0.00003 -0.00003 -0.00003 -0.00011 -0.00011 0.00005 -0.00006 0.00013 0.00003 -0.00019 -0.00019 -0.00019 -0.00019 0.00079 0.00049 0.00079 0.00049 0.00006 0.00006 0.00001 0.00001 0.00000 0.00011 0.00000 0.00011 0.00011 0.00001 0.00010 0.00000 -0.00007 -0.00010 0.00004 0.00001 0.00001 0.00004 0.00002 0.00004 0.00018 0.00024 0.00015 0.00021 0.00004 0.00002 0.00007 0.00005 -0.00002 0.00009 -0.00005 0.00006 -0.00002 -0.00004 0.00001 -0.00002 -0.00002 0.00000 -0.00013 -0.00010 0.00000 -0.00005 0.00002 -0.00003 0.00002 0.00007 0.00000 0.00005 2.65725 2.42156 2.41865 2.63838 2.62094 1.93793 2.61102 1.93859 2.74481 2.73863 2.71396 2.70824 2.71069 2.65885 2.82778 2.64048 2.06427 2.63631 2.07193 2.69242 2.07111 2.63592 2.07209 2.06864 2.70226 2.07020 2.06997 2.82533 2.68241 2.68558 2.66122 2.06780 2.66372 2.07027 2.65720 2.06634 2.65814 2.06627 2.05364 1.98383 2.24077 2.06165 1.96177 2.25782 2.06376 2.06518 2.15416 2.09198 2.08537 2.10583 2.09214 2.11529 2.07561 2.10691 2.07347 2.10243 2.10770 2.07361 2.10185 2.11806 2.09328 2.07097 2.10857 2.07086 2.10375 2.09248 2.10471 2.08594 2.06549 2.20521 2.01247 2.10955 2.08790 2.08572 2.09078 2.10080 2.09160 2.03873 2.16151 2.08293 2.08009 2.15503 2.04805 2.10913 2.06011 2.11394 2.10469 2.12006 2.05829 2.06085 2.12613 2.09621 2.06331 2.12448 2.09538 2.07079 2.06696 2.14543 -3.09373 -0.01283 -0.04980 3.03110 0.03143 -3.10384 -2.99598 0.15193 0.00647 -3.14020 -3.06252 0.07400 0.01467 -3.12625 -3.14082 0.00145 -0.02463 3.13577 3.13162 0.00883 -0.00388 3.10870 3.12305 -0.04756 0.00159 3.13483 -3.14069 -0.00745 0.00148 -3.14155 -3.13943 0.00072 0.01878 -3.07732 -3.14119 0.04590 0.58243 -2.56606 -2.54053 0.59416 0.00342 3.13813 -3.10868 0.02603 -0.00816 3.12285 -3.14126 -0.01025 -0.00211 -3.13324 3.09455 -0.03658 -0.00204 3.14100 3.14102 0.00088 -0.00041 3.13974 -3.13513 0.00502 0.12056 -3.01572 -3.01384 0.13307 3.14012 -0.00366 -0.00833 3.13107 -3.14103 0.01974 0.00794 -3.11449 0.00210 -3.13949 -3.13723 0.00437 -0.00136 -3.13802 3.12173 -0.01494 -3.14134 0.00479 0.00024 -3.13681 3.14097 -0.00516 -0.00547 3.13159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000012 0.004171 0.000907 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.563734e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 15 15 16 17 17 17 19 19 20 20 21 21 22 22 23 14 18 5 14 31 18 32 7 8 9 10 12 11 14 15 24 13 25 13 26 16 27 28 16 29 30 18 19 20 21 33 22 34 23 35 23 36 1.4062 1.2815 1.2799 1.3962 1.3869 1.0256 1.3817 1.0259 1.4525 1.4492 1.4362 1.4331 1.4345 1.407 1.4964 1.3973 1.0924 1.3951 1.0964 1.4248 1.096 1.3949 1.0965 1.0947 1.43 1.0955 1.0954 1.495 1.4195 1.4211 1.4083 1.0942 1.4096 1.0955 1.4061 1.0935 1.4066 1.0934 -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 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 5 5 14 4 4 18 7 7 8 6 6 10 6 6 11 6 6 15 7 7 13 8 8 13 7 7 16 10 10 11 2 2 4 9 9 16 12 12 15 18 18 19 3 3 5 17 17 21 17 17 22 19 19 23 20 20 23 1 1 21 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 31 31 18 32 32 8 9 9 10 12 12 11 14 14 15 24 24 13 25 25 13 26 26 16 27 27 11 28 28 4 8 8 16 29 29 15 30 30 19 20 20 5 17 17 21 33 33 22 34 34 23 35 35 23 36 36 21 22 22 117.6707 113.6474 128.3997 118.1217 112.3993 129.3699 118.2478 118.3254 123.4216 119.8631 119.4836 120.6532 119.867 121.1964 118.928 120.7177 118.7993 120.4618 120.7591 118.8108 120.4284 121.3586 119.9447 118.6467 120.8125 118.649 120.5384 119.8903 120.5957 119.5112 118.3468 126.3402 115.312 120.8684 119.629 119.5014 119.792 120.37 119.8379 116.81 123.8445 119.3442 119.176 123.4708 117.3526 120.8436 118.0304 121.1259 120.5897 121.4746 117.927 118.0764 121.8191 120.1045 118.2173 121.7269 120.0552 118.6473 118.4257 122.9264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 31 31 5 5 31 31 4 4 32 32 8 8 9 9 7 7 9 9 7 7 8 8 6 6 12 12 6 6 10 10 6 6 14 14 6 6 11 11 6 6 24 24 7 7 25 25 8 8 26 26 7 7 27 27 9 9 29 29 19 19 20 20 18 18 20 20 18 18 19 19 17 17 33 33 17 17 34 34 19 19 35 35 20 20 36 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 5 5 5 14 14 14 14 18 18 18 18 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 18 32 18 32 2 8 2 8 3 17 3 17 10 12 10 12 11 14 11 14 15 24 15 24 13 25 13 25 16 27 16 27 13 26 13 26 2 4 2 4 16 29 16 29 11 28 11 28 10 28 10 28 15 30 15 30 12 30 12 30 3 5 3 5 21 33 21 33 22 34 22 34 23 35 23 35 23 36 23 36 1 22 1 22 1 21 1 -177.2894 -0.7306 -2.8755 173.6832 1.794 -177.8596 -171.6727 8.6736 0.386 -179.9019 -175.4973 4.2147 0.8433 -179.1225 -179.9525 0.0816 -1.4202 179.6573 179.4191 0.4967 -0.2177 178.117 178.9424 -2.723 0.0925 179.6139 -179.942 -0.4206 0.082 -179.9945 -179.8836 0.0399 1.0868 -176.3062 -179.9664 2.6406 33.3256 -147.0528 -145.6067 34.0149 0.1924 179.7983 -178.1146 1.4913 -0.4674 178.9203 -179.981 -0.5933 -0.1275 -179.5219 177.2985 -2.0959 -0.1128 179.9717 179.9652 0.0496 -0.0244 179.8916 -179.6308 0.2852 6.897 -172.8016 -172.6888 7.6126 179.9133 -0.2108 -0.4814 179.3945 -179.9663 1.1257 0.4579 -178.4501 0.1214 -179.8768 -179.7506 0.2511 -0.077 -179.7958 178.869 -0.8498 -179.9859 0.2778 0.0124 -179.7239 179.9634 -0.2998 -0.313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 295.2032031999998 AuxInfo=1/0/N:16,15,13,12,10,9,11,19,20,21,22,7,17,23,6,8,18,14,1,5,4,3,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36FO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s2s4s8;s9;s12s15;;s3s5s17;s17;s17;s19;s20;s1s21s22;s9;s10;s11;s12;s13;s15;s16;s4;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.361457 0.000000 6.277469 4.773821 0.000000 7.669827 2.315902 2.752932 0.000000 6.306765 2.752961 2.315823 1.375247 0.000000 10.733935 3.264981 5.411699 3.318159 4.573426 0.000000 12.102510 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1.17441 0.81384 0.78757 0.26794 0.92232 0.76489 0.84855 0.11150 0.19201 0.05568 1.17437 0.81408 0.75545 0.51715 0.91364 0.93942 0.77507 0.00354 0.13808 0.22754 1.17437 0.81410 0.75555 0.51840 0.91931 0.93485 0.77378 0.04772 0.09982 0.20661 1.17426 0.81387 0.75690 0.41209 0.91099 0.81518 0.93180 -0.07526 0.20268 -0.26333 1.17441 0.81401 0.79128 0.19252 0.92070 0.79138 0.83058 0.09770 0.11407 0.11014 1.17434 0.81400 0.75497 0.54354 0.92082 0.75608 0.95920 0.03629 0.20277 0.17948 1.17432 0.81402 0.75151 0.54174 0.93767 0.77319 0.93705 0.13112 0.23111 0.05578 1.17432 0.81412 0.75170 0.53120 0.94756 0.78835 0.91245 0.11187 0.24776 0.09604 1.17431 0.81411 0.75031 0.53195 0.92035 0.79031 0.93838 0.05245 0.24360 0.18119 1.17443 0.81400 0.78494 0.25218 0.72711 0.84188 0.95895 0.01406 0.16920 -0.06327 0.51916 0.22648 0.51922 0.23465 0.51933 0.22759 0.51950 0.23740 0.51984 0.24181 0.51978 0.24280 0.52021 0.24298 0.48299 0.16022 0.48627 0.16270 0.51303 0.20589 0.51988 0.22995 0.51396 0.22389 0.51426 0.22411 -1.2157 1.2556 1.3347 2.1991 -120.2306 -124.1047 -137.0187 4.1130 -5.8633 7.3210 6.8874 3.0133 -9.9007 4.1130 -5.8633 7.3210 -173.9113 0.3769 3.6643 -37.8334 -8.9688 59.5654 49.4854 -0.2987 -3.1113 -20.9007 -13023.5791 -1209.0431 -729.5830 1.2643 121.9542 25.3712 42.8084 -18.4027 2.1566 -2243.5962 -2196.4066 -372.0009 -5.7023 -14.3482 -3.3355 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 0 295.2032031999998 AuxInfo=1/0/N:16,15,13,12,10,9,11,19,20,21,22,7,17,23,6,8,18,14,1,5,4,3,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36FO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s2s4s8;s9;s12s15;;s3s5s17;s17;s17;s19;s20;s1s21s22;s9;s10;s11;s12;s13;s15;s16;s4;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.510344 0.000000 6.448179 4.760558 0.000000 7.867042 2.292044 2.666175 0.000000 6.497906 2.646236 2.295994 1.396166 0.000000 11.284052 3.082563 6.219374 3.712521 4.896811 0.000000 12.623671 4.503967 7.213736 4.876319 6.165076 1.452451 0.000000 10.208114 2.480697 4.920201 2.436671 3.722584 1.449198 2.490426 0.000000 11.237878 2.975558 6.822347 4.275742 5.191599 1.436173 2.480263 2.540769 0.000000 12.939754 5.228518 7.127720 5.074314 6.449738 2.497295 1.433147 2.852204 3.793887 0.000000 10.640858 3.647149 4.853796 2.863805 4.223468 2.471961 2.838077 1.406989 3.807802 2.440762 0.000000 13.740502 5.473050 8.517531 6.146434 7.371006 2.493617 1.434451 3.803551 2.839929 2.491545 4.272524 0.000000 12.034920 4.893256 6.071859 4.259059 5.633496 2.870493 2.458699 2.469013 4.305561 1.395077 1.424780 3.768477 0.000000 8.787341 1.281457 4.051052 1.386934 2.381458 2.566283 3.876709 1.496376 3.016433 4.347810 2.501111 5.059214 3.825198 0.000000 12.467776 4.294342 8.160485 5.656534 6.558296 2.462737 2.840126 3.808259 1.397275 4.273272 4.933791 2.443869 5.128573 4.413442 0.000000 13.675508 5.396300 8.932289 6.472204 7.541547 2.864568 2.460297 4.312709 2.459163 3.768455 5.129240 1.394855 4.918799 5.277174 1.429974 0.000000 4.204089 4.920500 2.446251 3.739587 2.458137 7.335235 8.587454 6.153997 7.548178 8.793321 6.487606 9.791275 7.862932 4.838638 8.874909 9.921664 0.000000 5.697023 4.026057 1.279949 2.382617 1.381690 6.062217 7.236416 4.818469 6.449163 7.360038 5.055786 8.487445 6.407292 3.637043 7.804055 8.736289 1.495043 0.000000 3.695667 6.280226 2.851593 4.862821 3.724190 8.511544 9.695864 7.297934 8.791124 9.797889 7.485669 10.923444 8.797976 6.079951 10.108037 11.110445 1.419480 2.482827 0.000000 3.696653 4.840797 3.740010 4.320823 2.926103 7.633082 8.983370 6.566342 7.638250 9.348297 7.099440 10.106843 8.518003 5.120394 8.919509 10.084500 1.421121 2.573195 2.451864 0.000000 2.418773 7.333601 4.258946 6.150653 4.911938 9.759853 10.993779 8.581442 9.935003 11.150708 8.832054 12.191988 10.166030 7.290629 11.228410 12.301554 2.459239 3.794434 1.408254 2.838089 0.000000 2.416420 6.136115 4.902950 5.728598 4.333251 8.998524 10.366587 7.964153 8.923382 10.755438 8.505147 11.461063 9.923488 6.505902 10.163677 11.376812 2.458720 3.854222 2.834181 1.409583 2.471024 0.000000 1.406198 7.237324 5.072843 6.475852 5.117748 9.940666 11.260538 8.836999 9.959452 11.548517 9.246733 12.401639 10.636764 7.436105 11.219933 12.388710 2.797894 4.291030 2.413358 2.416703 1.406123 1.406619 0.000000 10.328858 2.239164 6.403782 3.892173 4.559629 2.183433 3.468179 2.772599 1.092361 4.674556 4.168298 3.931973 4.952134 2.658820 2.166383 3.451244 6.814520 5.856848 8.099292 6.772044 9.164365 8.006373 9.089539 0.000000 14.004021 6.308677 8.086911 6.140726 7.523908 3.483885 2.184151 3.948595 4.662364 1.096409 3.439901 2.706715 2.167416 5.444197 4.897035 4.097117 9.841195 8.392153 10.807477 10.428875 12.173865 11.837202 12.608843 5.620371 0.000000 10.014761 3.877717 4.148798 2.586619 3.822396 3.467399 3.933061 2.172614 4.706089 3.422042 1.095982 5.367436 2.174487 2.702455 5.920041 6.203893 5.878948 4.454932 6.794021 6.585582 8.142793 7.968791 8.624032 4.889620 4.331031 0.000000 14.735751 6.509983 9.316364 7.039140 8.315214 3.480450 2.183613 4.671789 3.936395 2.704412 4.893463 1.096499 4.095034 6.019022 3.444525 2.168459 10.728626 9.381473 11.821671 11.103717 13.119521 12.472195 13.382632 5.028411 2.455458 5.966896 0.000000 12.468537 5.801455 6.353257 4.901129 6.234057 3.964939 3.454755 3.451032 5.400123 2.167748 2.182861 4.656711 1.094676 4.683714 6.197554 5.893351 8.305618 6.844594 9.131562 9.058852 10.510682 10.447739 11.072563 6.029881 2.507551 2.489695 4.798092 0.000000 12.589184 4.702127 8.755791 6.290631 7.026378 3.453232 3.935595 4.696909 2.160100 5.368740 5.914393 3.430970 6.200691 5.057213 1.095505 2.188111 9.229252 8.285579 10.479806 9.142951 11.515990 10.305069 11.404458 2.492806 5.973653 6.853469 4.344423 7.276937 0.000000 14.627193 6.393773 9.990168 7.545623 8.585763 3.959848 3.455472 5.408075 3.444791 4.654922 6.197871 2.165737 5.892177 6.346302 2.191654 1.095375 10.942077 9.783559 12.131149 11.067488 13.302463 12.333209 13.361540 4.348105 4.797618 7.279463 2.505807 6.815830 2.514458 0.000000 8.165922 3.262077 2.228743 1.025551 2.037075 4.042166 4.992706 2.724273 4.816377 4.953468 2.716003 6.318135 3.995125 2.177690 6.149792 6.806126 3.962546 2.475153 4.852635 4.822297 6.224031 6.200516 6.759897 4.601438 5.955598 2.264485 7.113773 4.478920 6.870481 7.881258 0.000000 6.400091 2.178253 3.271292 2.023173 1.025860 4.930736 6.301664 3.932020 4.976356 6.769149 4.680083 7.405785 6.092415 2.447250 6.302675 7.412124 2.772459 2.181665 4.164727 2.717174 5.162538 4.075558 5.089773 4.186318 7.863095 4.424160 8.409163 6.793408 6.644762 8.419368 2.895936 0.000000 4.597631 6.635033 2.473401 4.906526 4.002766 8.537449 9.616049 7.289515 8.950994 9.593987 7.316511 10.874764 8.542848 6.227621 10.266925 11.167972 2.161509 2.633920 1.094231 3.431902 2.184862 3.928010 3.418714 8.365168 10.553780 6.580499 11.712195 8.782892 10.719512 12.198264 4.666302 4.654587 0.000000 4.565791 4.027480 4.111431 3.977130 2.650378 6.976834 8.364421 5.997381 6.887758 8.826603 6.663177 9.435253 8.086676 4.514217 8.144752 9.346055 2.201270 2.842524 3.456134 1.095547 3.933201 2.152591 3.401280 5.980371 9.918332 6.254751 10.455796 8.708049 8.330359 10.311121 4.675935 2.092626 4.349170 0.000000 2.644472 8.362779 4.924971 7.052641 5.880193 10.683519 11.876336 9.487374 10.901093 11.972358 9.659348 13.087907 10.952266 8.249776 12.190358 13.233780 3.459923 4.673870 2.191478 3.931245 1.093455 3.452011 2.171454 10.158393 12.970062 8.932317 13.990338 11.233963 12.492806 14.235240 7.019894 6.203395 2.550410 5.026111 0.000000 2.639631 6.452533 5.883759 6.399138 5.019233 9.438905 10.842359 8.490996 9.239999 11.320631 9.130287 11.873534 10.555036 7.004784 10.424195 11.693560 3.459624 4.759530 3.927266 2.191688 3.451534 1.093417 2.171341 8.265605 12.411809 8.652497 12.910712 11.130601 10.475378 12.612501 6.984041 4.567619 5.021235 2.498002 4.337935 0.000000 0.7984807 0.0855997 0.0791262 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= 240 240 240 240 240 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 13530 NPrTT= 70647 LenC2= 10651 LenP2D= 33773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.26D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 236 236 237 237 237 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1051.76647356315 -1051.52003143836 0.246442124791 -1052.07161931344 -0.551587875076 -1052.14411183629 -0.072492522856 -1052.16857797804 -0.024466141744 -1052.17628025192 -0.007702273886 -1052.17687847409 -0.000598222165 -1052.17694831528 -0.000069841195 -1052.17695956276 -0.000011247475 -1052.17702901289 -0.000069450133 -1052.17702798639 0.000001026502 -1052.17702959715 -0.000001610759 -1052.17702961918 -0.000000022031 -1052.17702967618 -0.000000056999 -1052.17702967880 -0.000000002625 -1052.17702967894 -0.000000000138 -1052.17702967897 -0.000000000033 -1052.17702967892 0.000000000051 -1052.17702968 18 1.048708345609e+03 -5.848314315417e+03 2.051755387917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795838. IVT= 218814 IEndB= 218814 NGot= 4160749568 MDV= 3619440899 LenX= 3619440899 LenY= 3619374922 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.78287109e-01 4.93981549e-01 5.25123522e-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 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046223028 0.000722120 -0.012901333 0.023645582 0.007844403 -0.037535103 -0.034063374 -0.025843302 0.046997617 -0.022192520 0.006800237 -0.009560781 0.007343147 -0.003047788 0.006481977 0.009146109 -0.005072739 -0.004128920 -0.010693097 0.001859523 0.002616417 -0.002131959 0.023005168 0.019585634 0.005294992 -0.024596626 -0.006227419 -0.005751955 0.021523760 0.006517806 0.016276714 0.000103349 -0.004310373 -0.011177425 -0.020322603 -0.001128225 -0.024714380 0.000715158 0.006357943 0.005897996 -0.012365662 0.019868734 0.024047116 -0.000166821 -0.007100022 -0.025081646 0.003306419 0.008122303 -0.039038826 0.008796549 0.000084220 0.030443155 0.016413615 -0.031679331 0.018806384 -0.004262736 0.013518313 0.017097330 0.004301500 -0.020892157 0.011771689 -0.003503839 0.011532540 0.005679625 0.003305390 -0.017861295 -0.040944564 -0.000217045 0.010861838 0.005742129 0.003376591 -0.001342464 -0.005554935 -0.002033032 0.001339306 0.005009296 0.003221495 -0.000790081 -0.005028943 0.003070858 0.002075491 -0.002302905 0.005292112 0.001776033 0.002676476 -0.005177020 -0.001952719 -0.004156509 -0.004883042 0.000146219 -0.000752515 -0.003461454 0.006785723 0.001005122 0.002956552 -0.004624554 -0.005671275 -0.001408189 0.003050263 -0.005860395 -0.000211423 -0.003181696 0.005584790 -0.000830449 0.003004982 0.003426544 0.000788970 -0.005506885 0.046997617 0.014578825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1052.21144095346 -1052.21147594537 -0.000034991902 -1052.21147552749 0.000000417877 -1052.21147613849 -0.000000611002 -1052.21147616641 -0.000000027917 -1052.21147618861 -0.000000022207 -1052.21147618924 -0.000000000630 -1052.21147618931 -0.000000000061 -1052.21147618933 -0.000000000020 -1052.21147619 9 1.047149270739e+03 -5.771020408794e+03 2.014062253597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795838. IVT= 218814 IEndB= 218814 NGot= 4160749568 MDV= 3619440899 LenX= 3619440899 LenY= 3619374922 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.287672 -18.753276 -18.752376 -14.083208 -14.082095 -10.023596 -10.022606 -10.009555 -9.945114 -9.943989 -9.939214 -9.937615 -9.934808 -9.933535 -9.933464 -9.929919 -9.928315 -9.923531 -9.922312 -9.916001 -9.915605 -9.913972 -9.907877 -1.116753 -1.002726 -0.959572 -0.913468 -0.814621 -0.809713 -0.791279 -0.758016 -0.723154 -0.710524 -0.709439 -0.684686 -0.669087 -0.619617 -0.609222 -0.588742 -0.582096 -0.567814 -0.563742 -0.543127 -0.510087 -0.500055 -0.486380 -0.472986 -0.471040 -0.457178 -0.448935 -0.431779 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15.955017 15.953312 15.954460 15.954377 15.954635 15.953650 15.953516 15.954435 15.954149 15.955389 15.954778 15.955153 15.955514 15.953812 3.669448 2.102114 2.519587 2.599524 1.663476 1.526048 1.923918 1.556522 1.659840 1.664084 1.768863 1.648371 1.677088 1.822025 1.665669 1.555591 1.582423 1.587520 1.526152 1.578803 1.440347 1.604834 1.888070 1.757942 1.431192 1.245471 1.581580 1.466944 1.325886 1.419956 1.493870 1.422178 1.718528 1.614695 1.870386 1.569908 1.340967 1.701522 1.549077 1.915295 1.184918 2.330388 1.492288 1.631420 2.231284 1.495949 1.482481 1.111560 1.797156 1.320851 1.160913 1.788963 1.968241 1.471485 2.419420 1.604858 1.747280 1.686636 1.717074 1.407189 1.433278 1.720888 1.847583 1.997637 2.099993 1.650759 2.268836 1.836253 1.955905 1.992577 1.389169 1.378674 1.351097 1.224612 1.745736 1.242927 1.347198 1.321928 1.338161 1.336247 1.630919 1.420667 1.502818 1.616244 1.688649 1.355583 1.159017 1.527720 1.230454 1.412031 1.426997 1.544484 1.245935 1.405176 1.696450 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3.843206 5.118542 5.134759 6.418418 57.409616 57.412556 57.407345 57.406606 57.405711 57.404280 57.404053 57.400598 57.404682 57.404738 57.392287 57.401718 57.397289 57.403141 57.398128 57.382356 57.390237 57.376368 80.096180 80.050373 105.844854 105.843504 135.435058 1.047149270739D+03 PT5721.200S 2017-05-18T04:47:43.000+02:00 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 F O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.162442 -0.230987 -0.248864 -0.311137 -0.337808 0.179706 0.408608 0.227668 -0.371469 -0.450988 -0.407310 -0.435551 -0.239190 0.061296 -0.258340 -0.244530 0.320819 0.163223 -0.341494 -0.347493 -0.375366 -0.396958 0.326502 0.254365 0.246127 0.253082 0.243107 0.238344 0.237417 0.236814 0.356790 0.351028 0.281083 0.250171 0.262148 0.261629 0.00000 -10.02360 -10.02261 -10.00956 -9.94511 -9.94399 -9.93921 -9.93761 -9.93481 -9.93354 -9.93346 -9.92992 -9.92831 -9.92353 -9.92231 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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 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6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13099 0.86132 1.02663 0.91627 1.12267 1.38744 1.40544 0.35537 0.50232 0.48816 1.13251 0.85921 0.96782 0.88199 1.28450 1.04722 1.04528 0.45780 0.36913 0.27645 1.13252 0.85921 0.96981 0.87007 1.28842 1.05074 1.03649 0.46612 0.37929 0.26484 1.15915 0.83111 0.83118 0.71911 0.87680 1.17506 1.04437 0.09618 0.41554 0.18135 1.15913 0.83111 0.82814 0.72642 0.88122 1.16887 1.05233 0.09838 0.40812 0.19283 1.17435 0.81374 0.75136 0.50532 0.89936 0.87937 0.82101 -0.15343 0.00975 0.10906 1.17436 0.81382 0.75579 0.44536 0.91109 0.87952 0.81518 -0.27954 -0.00694 0.09174 1.17431 0.81384 0.74907 0.47408 0.88639 0.89179 0.83406 -0.10640 -0.05531 0.14562 1.17437 0.81397 0.75408 0.56680 0.95817 0.85656 0.80003 0.16233 0.09107 0.18763 1.17440 0.81399 0.75644 0.55561 0.93972 0.86857 0.79772 0.20017 0.12765 0.19793 1.17438 0.81402 0.75166 0.57098 0.92979 0.88414 0.79831 0.17632 0.10728 0.19523 1.17438 0.81401 0.75266 0.55584 0.92138 0.87829 0.81400 0.14795 0.14583 0.22055 1.17439 0.81414 0.75308 0.53028 0.90679 0.89463 0.81278 -0.01985 0.17073 0.21621 1.17447 0.81395 0.78405 0.27897 0.90163 0.77761 0.82512 0.06413 0.16844 0.05216 1.17442 0.81411 0.75510 0.53701 0.90733 0.88839 0.80715 -0.02882 0.17509 0.21824 1.17441 0.81414 0.75519 0.53470 0.92216 0.88090 0.80169 0.08744 0.10593 0.16364 1.17433 0.81394 0.75157 0.47013 0.89447 0.81000 0.91104 -0.06357 0.20033 -0.24879 1.17447 0.81406 0.78851 0.21381 0.90215 0.77608 0.83252 0.06107 0.15699 0.07827 1.17440 0.81403 0.75602 0.56502 0.90866 0.74752 0.94773 0.01865 0.20988 0.17279 1.17438 0.81405 0.75173 0.55942 0.92669 0.76735 0.91643 0.11920 0.22429 0.04983 1.17434 0.81414 0.75098 0.54964 0.94236 0.78763 0.90306 0.11347 0.23412 0.09341 1.17434 0.81414 0.75056 0.54385 0.90695 0.79415 0.93141 0.05725 0.24114 0.16325 1.17456 0.81398 0.78577 0.31585 0.70102 0.82806 0.94682 0.00775 0.17287 -0.08113 0.50934 0.19847 0.51518 0.24136 0.51568 0.23504 0.51565 0.24539 0.51527 0.24910 0.51559 0.25305 0.51576 0.25287 0.47273 0.16259 0.47468 0.17091 0.50779 0.20880 0.51697 0.26172 0.50863 0.22845 0.50872 0.22881 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 F O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.196618 -0.321907 -0.317507 -0.329855 -0.346528 0.190099 0.399611 0.192540 -0.365003 -0.432209 -0.402091 -0.424889 -0.253169 0.159464 -0.247996 -0.240195 0.286556 0.202068 -0.314698 -0.303387 -0.363152 -0.377033 0.334431 0.292195 0.243464 0.249289 0.238956 0.235632 0.231360 0.231363 0.364683 0.354407 0.283414 0.221314 0.262922 0.262469 0.00000 -9.00264169e-01 3.31375359e-03 1.29200610e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2882 0.0084 0.3284 2.3117 -120.8000 -128.2112 -134.7348 -0.2772 -5.6667 5.3009 7.1153 -0.2958 -6.8195 -0.2772 -5.6667 5.3009 -248.4714 -7.8024 -20.1849 -36.4718 -4.7455 46.7640 30.6511 -5.2740 -11.3063 -25.3539 -14717.3131 -996.7629 -966.2732 -178.5506 117.7152 -409.8514 -260.9398 -191.1784 -323.5860 -2521.6890 -2445.1637 -307.4068 80.8382 -27.3944 -163.6758 0 -1052.2114762 6.727E-9 2.095E-5 5.290056,-0.2199229,-5.0701331,-0.2061257,-4.213074,3.9410531 C01 [X(C18H13F1N2O2)] -0.9002642 0.0033138 0.1292006 @ -0.000016561 0.000004840 0.000013410 0.000021028 0.000025046 0.000027613 0.000013539 -0.000026408 -0.000063110 0.000045660 0.000016444 0.000051018 -0.000015278 0.000010072 -0.000031419 0.000023805 -0.000037915 -0.000020277 -0.000043581 0.000011028 0.000006187 0.000001717 0.000042608 0.000023566 -0.000001415 -0.000005937 -0.000002370 0.000016373 -0.000007091 -0.000002597 -0.000014979 0.000019318 0.000016889 0.000003465 0.000011115 -0.000000220 0.000010545 -0.000003922 -0.000019385 -0.000006420 -0.000044054 -0.000044516 -0.000002800 -0.000003875 -0.000001182 0.000006668 -0.000007145 -0.000008130 0.000001847 -0.000002621 -0.000003200 -0.000043700 0.000045553 0.000098998 -0.000017188 -0.000005836 -0.000005059 0.000022701 -0.000016570 -0.000031857 -0.000001378 0.000002336 0.000012638 -0.000001631 0.000004571 0.000016736 0.000027808 0.000001427 -0.000007959 0.000001040 -0.000001338 -0.000002805 -0.000008360 -0.000000019 -0.000005380 0.000013359 -0.000011720 -0.000008284 -0.000002715 -0.000004519 -0.000005471 -0.000011309 -0.000002354 0.000002450 0.000005427 -0.000002140 -0.000002644 -0.000004393 -0.000002325 -0.000001016 -0.000032802 -0.000013876 -0.000032751 0.000009956 -0.000009913 0.000004752 0.000007271 0.000002946 0.000009060 -0.000007850 0.000009796 0.000009247 0.000001690 0.000003572 0.000006938 -0.000001540 -0.000001095 0.000000130 295.2032031999998 AuxInfo=1/0/N:16,15,13,12,10,9,11,19,20,21,22,7,17,23,6,8,18,14,1,5,4,3,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36FO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s2s4s8;s9;s12s15;;s3s5s17;s17;s17;s19;s20;s1s21s22;s9;s10;s11;s12;s13;s15;s16;s4;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000052885 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H13FN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.2032031999998 0 1 AuxInfo=1/0/N:16,15,13,12,10,9,11,19,20,21,22,7,17,23,6,8,18,14,1,5,4,3,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36FO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s2s4s8;s9;s12s15;;s3s5s17;s17;s17;s19;s20;s1s21s22;s9;s10;s11;s12;s13;s15;s16;s4;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1518.inp" -scrdir="/scratch/" chk=000052885-Freq.chk nprocshared=8 mem=31GB #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 000052885 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 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000123 0.000044 0.127928 0.028816 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.720811e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1657.5974086533 256 604 256 80 80 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 36 36 36 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 0 295.2032031999998 AuxInfo=1/0/N:16,15,13,12,10,9,11,19,20,21,22,7,17,23,6,8,18,14,1,5,4,3,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36FO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s2s4s8;s9;s12s15;;s3s5s17;s17;s17;s19;s20;s1s21s22;s9;s10;s11;s12;s13;s15;s16;s4;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.510344 0.000000 6.448179 4.760559 0.000000 7.867043 2.292044 2.666176 0.000000 6.497907 2.646236 2.295995 1.396166 0.000000 11.284052 3.082563 6.219374 3.712520 4.896810 0.000000 12.623671 4.503967 7.213737 4.876319 6.165075 1.452452 0.000000 10.208114 2.480697 4.920201 2.436671 3.722583 1.449197 2.490426 0.000000 11.237878 2.975558 6.822347 4.275741 5.191598 1.436173 2.480263 2.540768 0.000000 12.939755 5.228519 7.127720 5.074315 6.449738 2.497296 1.433147 2.852205 3.793888 0.000000 10.640859 3.647150 4.853797 2.863806 4.223468 2.471961 2.838076 1.406989 3.807802 2.440762 0.000000 13.740502 5.473049 8.517531 6.146434 7.371006 2.493618 1.434451 3.803551 2.839929 2.491546 4.272524 0.000000 12.034920 4.893256 6.071859 4.259059 5.633495 2.870492 2.458699 2.469013 4.305561 1.395077 1.424780 3.768477 0.000000 8.787342 1.281458 4.051053 1.386934 2.381458 2.566283 3.876708 1.496375 3.016432 4.347810 2.501110 5.059214 3.825197 0.000000 12.467776 4.294342 8.160486 5.656534 6.558295 2.462737 2.840126 3.808259 1.397275 4.273273 4.933791 2.443868 5.128573 4.413442 0.000000 13.675508 5.396301 8.932290 6.472204 7.541546 2.864569 2.460298 4.312710 2.459164 3.768456 5.129240 1.394855 4.918799 5.277175 1.429973 0.000000 4.204090 4.920500 2.446251 3.739587 2.458137 7.335235 8.587454 6.153996 7.548178 8.793321 6.487606 9.791274 7.862932 4.838638 8.874909 9.921664 0.000000 5.697023 4.026057 1.279949 2.382618 1.381690 6.062217 7.236416 4.818469 6.449163 7.360039 5.055786 8.487445 6.407292 3.637044 7.804056 8.736290 1.495042 0.000000 3.695667 6.280226 2.851592 4.862821 3.724190 8.511543 9.695864 7.297934 8.791124 9.797889 7.485669 10.923444 8.797975 6.079951 10.108036 11.110444 1.419480 2.482826 0.000000 3.696653 4.840797 3.740011 4.320824 2.926104 7.633081 8.983371 6.566341 7.638249 9.348298 7.099440 10.106843 8.518004 5.120394 8.919510 10.084500 1.421122 2.573195 2.451864 0.000000 2.418774 7.333600 4.258945 6.150653 4.911939 9.759853 10.993779 8.581441 9.935003 11.150708 8.832054 12.191988 10.166029 7.290629 11.228410 12.301554 2.459239 3.794433 1.408254 2.838089 0.000000 2.416420 6.136115 4.902950 5.728598 4.333251 8.998523 10.366587 7.964152 8.923382 10.755438 8.505147 11.461063 9.923488 6.505903 10.163677 11.376812 2.458720 3.854222 2.834181 1.409583 2.471023 0.000000 1.406199 7.237323 5.072842 6.475852 5.117748 9.940665 11.260537 8.836998 9.959451 11.548517 9.246733 12.401638 10.636764 7.436105 11.219933 12.388710 2.797894 4.291029 2.413358 2.416702 1.406123 1.406618 0.000000 10.328859 2.239164 6.403783 3.892172 4.559629 2.183433 3.468179 2.772599 1.092360 4.674556 4.168297 3.931972 4.952133 2.658820 2.166383 3.451244 6.814520 5.856848 8.099292 6.772045 9.164365 8.006373 9.089539 0.000000 14.004022 6.308677 8.086912 6.140726 7.523908 3.483886 2.184151 3.948596 4.662364 1.096409 3.439901 2.706716 2.167416 5.444197 4.897035 4.097117 9.841195 8.392154 10.807477 10.428876 12.173865 11.837202 12.608842 5.620371 0.000000 10.014761 3.877717 4.148799 2.586619 3.822395 3.467398 3.933060 2.172614 4.706088 3.422041 1.095982 5.367435 2.174487 2.702454 5.920041 6.203893 5.878947 4.454933 6.794021 6.585583 8.142793 7.968791 8.624032 4.889620 4.331030 0.000000 14.735751 6.509984 9.316365 7.039140 8.315214 3.480450 2.183613 4.671790 3.936395 2.704412 4.893462 1.096500 4.095034 6.019022 3.444525 2.168459 10.728626 9.381473 11.821671 11.103717 13.119520 12.472194 13.382631 5.028411 2.455458 5.966895 0.000000 12.468537 5.801455 6.353257 4.901129 6.234057 3.964939 3.454754 3.451033 5.400123 2.167747 2.182861 4.656711 1.094676 4.683713 6.197554 5.893351 8.305617 6.844594 9.131562 9.058852 10.510682 10.447739 11.072563 6.029880 2.507551 2.489695 4.798092 0.000000 12.589185 4.702127 8.755791 6.290631 7.026377 3.453233 3.935595 4.696909 2.160100 5.368740 5.914393 3.430969 6.200690 5.057213 1.095505 2.188110 9.229252 8.285579 10.479805 9.142951 11.515990 10.305069 11.404457 2.492806 5.973653 6.853468 4.344423 7.276936 0.000000 14.627192 6.393773 9.990168 7.545622 8.585762 3.959849 3.455472 5.408075 3.444791 4.654922 6.197870 2.165737 5.892177 6.346301 2.191653 1.095374 10.942077 9.783558 12.131148 11.067488 13.302463 12.333208 13.361539 4.348104 4.797618 7.279462 2.505807 6.815829 2.514458 0.000000 8.165922 3.262078 2.228743 1.025551 2.037074 4.042166 4.992707 2.724273 4.816377 4.953469 2.716003 6.318135 3.995125 2.177690 6.149793 6.806127 3.962546 2.475152 4.852634 4.822297 6.224030 6.200515 6.759897 4.601438 5.955599 2.264485 7.113774 4.478920 6.870481 7.881258 0.000000 6.400092 2.178253 3.271293 2.023173 1.025860 4.930736 6.301664 3.932020 4.976356 6.769150 4.680083 7.405785 6.092415 2.447250 6.302676 7.412125 2.772459 2.181665 4.164726 2.717175 5.162537 4.075558 5.089772 4.186319 7.863095 4.424160 8.409163 6.793408 6.644762 8.419368 2.895936 0.000000 4.597631 6.635033 2.473400 4.906526 4.002766 8.537449 9.616049 7.289515 8.950994 9.593987 7.316512 10.874764 8.542848 6.227621 10.266925 11.167972 2.161509 2.633920 1.094231 3.431902 2.184862 3.928010 3.418714 8.365168 10.553781 6.580499 11.712195 8.782892 10.719512 12.198264 4.666301 4.654587 0.000000 4.565791 4.027481 4.111432 3.977131 2.650379 6.976834 8.364421 5.997381 6.887758 8.826604 6.663177 9.435253 8.086676 4.514218 8.144752 9.346055 2.201271 2.842524 3.456134 1.095547 3.933201 2.152591 3.401279 5.980372 9.918332 6.254751 10.455796 8.708049 8.330359 10.311121 4.675935 2.092626 4.349170 0.000000 2.644473 8.362779 4.924970 7.052641 5.880194 10.683518 11.876336 9.487374 10.901092 11.972359 9.659349 13.087907 10.952266 8.249776 12.190358 13.233780 3.459923 4.673870 2.191478 3.931244 1.093455 3.452011 2.171454 10.158393 12.970063 8.932318 13.990338 11.233962 12.492806 14.235239 7.019893 6.203395 2.550411 5.026111 0.000000 2.639631 6.452533 5.883759 6.399137 5.019234 9.438905 10.842359 8.490996 9.239998 11.320631 9.130287 11.873534 10.555035 7.004784 10.424195 11.693559 3.459625 4.759530 3.927265 2.191687 3.451534 1.093417 2.171341 8.265605 12.411809 8.652497 12.910712 11.130601 10.475377 12.612501 6.984041 4.567619 5.021235 2.498002 4.337935 0.000000 C18H13FN2O2 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 0 295.2032031999998 AuxInfo=1/0/N:16,15,13,12,10,9,11,19,20,21,22,7,17,23,6,8,18,14,1,5,4,3,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36FO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s2s4s8;s9;s12s15;;s3s5s17;s17;s17;s19;s20;s1s21s22;s9;s10;s11;s12;s13;s15;s16;s4;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7984806 0.0855997 0.0791263 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= 13530 NPrTT= 70647 LenC2= 10651 LenP2D= 33773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.26D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 236 236 236 237 237 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1051.82055743470 -1051.50979105689 0.310766377807 -1052.11268554813 -0.602894491238 -1052.19396616204 -0.081280613911 -1052.20499645731 -0.011030295269 -1052.21089436339 -0.005897906085 -1052.21137348831 -0.000479124914 -1052.21140690455 -0.000033416240 -1052.21141567193 -0.000008767383 -1052.21150418382 -0.000088511891 -1052.21150229037 0.000001893452 -1052.21150468818 -0.000002397815 -1052.21150464317 0.000000045020 -1052.21150470050 -0.000000057337 -1052.21150470278 -0.000000002276 -1052.21150470283 -0.000000000053 -1052.21150470288 -0.000000000051 -1052.21150470284 0.000000000047 -1052.21150470 18 1.047149081577e+03 -5.771020371698e+03 2.014062376765e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549796258. IVT= 219234 IEndB= 219234 NGot= 4160749568 MDV= 3619440479 LenX= 3619440479 LenY= 3619374502 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= 32896 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160748948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587944. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 9.38D+02 2.01D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 2.28D+02 2.99D+00. 108 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 1.04D+00 9.23D-02. 108 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 6.39D-04 2.28D-03. 94 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 1.82D-07 3.86D-05. 19 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 2.01D-11 3.34D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 2.90D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 548 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.412 9.597 231.429 -4.014 4.469 104.441 647.186 23.310 558.554 -9.433 30.463 186.187 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2156.900S 2017-05-18T04:52:36.000+02:00 -24.28767 -18.75327 -18.75237 -14.08321 -14.08209 -10.02359 -10.02260 -10.00956 -9.94512 -9.94399 -9.93921 -9.93761 -9.93480 -9.93353 -9.93346 -9.92992 -9.92832 -9.92353 -9.92232 -9.91600 -9.91561 -9.91398 -9.90788 -1.11675 -1.00272 -0.95957 -0.91347 -0.81462 -0.80972 -0.79128 -0.75802 -0.72315 -0.71052 -0.70944 -0.68468 -0.66909 -0.61961 -0.60922 -0.58874 -0.58210 -0.56781 -0.56374 -0.54313 -0.51009 -0.50005 -0.48638 -0.47299 -0.47104 -0.45718 -0.44893 -0.43178 -0.42677 -0.42094 -0.40769 -0.40660 -0.40426 -0.39447 -0.38543 -0.38463 -0.37487 -0.36998 -0.36485 -0.36084 -0.35603 -0.35090 -0.34268 -0.33084 -0.31852 -0.31031 -0.30804 -0.30437 -0.29073 -0.26586 -0.25792 -0.24209 -0.23729 -0.23506 -0.22194 -0.21270 -0.20221 -0.10044 -0.08608 -0.06669 -0.05508 -0.04572 -0.00435 0.00443 0.02832 0.03861 0.04880 0.06872 0.08831 0.09221 0.09858 0.10090 0.10440 0.11539 0.12448 0.12870 0.13312 0.13554 0.14263 0.14668 0.15016 0.15559 0.17339 0.17983 0.18566 0.18674 0.20079 0.20312 0.21355 0.21945 0.23054 0.23074 0.23899 0.24479 0.24790 0.25250 0.25725 0.26910 0.27276 0.28251 0.28880 0.29079 0.29276 0.30403 0.31005 0.31861 0.32595 0.32704 0.32859 0.33955 0.34075 0.34778 0.34999 0.35168 0.35561 0.35968 0.36320 0.36475 0.37033 0.37669 0.37903 0.38272 0.38839 0.38889 0.39265 0.39721 0.40285 0.40783 0.40957 0.41404 0.41994 0.42296 0.43316 0.43906 0.45110 0.45316 0.46249 0.47025 0.47489 0.48570 0.50186 0.51139 0.51784 0.53539 0.53794 0.56007 0.57500 0.58196 0.58984 0.59669 0.59868 0.60816 0.62154 0.63191 0.63644 0.64180 0.64797 0.66749 0.69121 0.71294 0.72084 0.73358 0.75994 0.76711 0.77483 0.78407 0.80758 0.82300 0.82705 0.86441 0.87280 0.88228 0.88797 0.90245 0.90849 0.91071 0.93629 0.94588 0.95348 0.95465 0.96349 0.97632 0.98518 0.99128 1.00320 1.02248 1.03000 1.04401 1.07144 1.09615 1.11815 1.12682 1.15905 1.16840 1.19466 1.20894 1.22119 1.23152 1.24492 1.26097 1.30627 1.32766 1.34993 1.43274 1.43474 1.46569 1.47858 1.68433 1.70216 1.91540 22.23470 22.25274 22.44970 22.46450 22.51791 22.53955 22.54097 22.56497 22.58147 22.60132 22.63364 22.66010 22.66370 22.68390 22.71594 22.74698 22.75491 22.78087 31.41094 31.49533 41.54329 41.54949 52.97544 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 F O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.196617 -0.321913 -0.317536 -0.329815 -0.346543 0.190191 0.399610 0.192379 -0.365032 -0.432269 -0.401968 -0.424955 -0.253129 0.159478 -0.247973 -0.240164 0.286602 0.202110 -0.314630 -0.303594 -0.363196 -0.376927 0.334431 0.292190 0.243475 0.249265 0.238970 0.235624 0.231345 0.231352 0.364693 0.354429 0.283377 0.221380 0.262933 0.262427 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 O O N N C C C C C C C C C C C C C C C C C C -0.196617 -0.321913 -0.317536 0.034878 0.007886 0.190191 0.399610 0.192379 -0.072843 -0.188794 -0.152703 -0.185985 -0.017505 0.159478 -0.016628 -0.008812 0.286602 0.202110 -0.031252 -0.082214 -0.100263 -0.114500 0.334431 0.00000 -8.95744323e-01 1.43913509e-01 6.40014726e-02 3.91412306e+02 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