Gaussian 09 GINC-KIMIK2035 CBGUSER 000258930 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.1208705999998 0 1 AuxInfo=1/0/N:20,18,19,15,16,14,12,11,13,10,9,8,17,2,3,4,7,6,5,1/E:(2,3)(4,5)(14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.4/rA:30P4FFFO1NNC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s1;s1;s1;s6;s7s8;s1;s8;s9;s11;s12s13;s10;s10;s2s3s4s13;s15;s16;s18s19;s6;s7;s11;s12;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30111.inp" -scrdir="/scratch/" chk=000258930.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258930 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 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 30.9737634 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 3 4 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 18 18 19 19 20 5 6 7 10 17 17 17 8 21 9 22 9 11 12 15 16 13 23 14 24 14 17 25 18 26 19 27 20 28 20 29 30 1.4865 1.7808 1.7837 1.8237 1.3438 1.3457 1.3454 1.4323 1.0322 1.4152 1.0265 1.4428 1.388 1.3937 1.3943 1.3957 1.4109 1.0913 1.4024 1.0883 1.3962 1.5014 1.0922 1.4005 1.0938 1.3995 1.0961 1.399 1.0887 1.3996 1.0887 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 1 1 8 1 1 9 6 6 9 7 7 8 1 1 15 8 8 13 9 9 14 11 11 14 12 12 13 10 10 18 10 10 19 2 2 2 3 3 4 15 15 20 16 16 20 18 18 19 1 1 1 1 1 1 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 17 17 17 18 18 18 19 19 19 20 20 20 6 7 10 7 10 10 8 21 21 9 22 22 9 11 11 8 12 12 15 16 16 13 23 23 14 24 24 14 17 17 13 25 25 18 26 26 19 27 27 3 4 13 4 13 13 20 28 28 20 29 29 19 30 30 116.5421 115.6424 116.2048 95.2718 105.5655 105.0203 106.8424 119.4747 115.2242 107.837 122.4709 118.0577 115.1043 124.6836 120.1514 114.3362 125.593 120.0275 120.8354 117.4571 121.7073 118.9203 120.2633 120.8162 119.2636 120.6477 120.0868 120.9988 117.7647 121.2364 120.6332 118.3658 121.0009 118.9552 121.7148 119.3298 119.0055 121.5943 119.4 103.3311 103.3566 116.4758 103.5979 114.2346 114.26 119.9855 119.9654 120.049 119.934 120.0069 120.0591 120.4122 119.8034 119.7843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 10 10 5 5 6 6 10 10 5 5 6 6 7 7 1 1 21 21 1 1 22 22 6 6 11 11 6 6 9 9 7 7 8 8 1 1 16 16 1 1 15 15 8 8 23 23 9 9 24 24 11 11 17 17 11 11 11 14 14 14 10 10 26 26 10 10 27 27 15 15 28 28 16 16 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 21 8 21 8 21 9 22 9 22 9 22 15 16 15 16 15 16 9 11 9 11 8 12 8 12 7 12 7 12 13 23 13 23 14 24 14 24 18 26 18 26 19 27 19 27 14 17 14 17 13 25 13 25 12 25 12 25 2 3 4 2 3 4 20 28 20 28 20 29 20 29 19 30 19 30 18 30 18 30 -115.2437 17.7997 6.8888 139.9323 114.0988 -112.8577 115.6893 -26.5372 -7.1355 -149.362 -114.8198 102.9538 -176.0957 3.7206 -45.2442 134.5722 54.7471 -125.4366 -4.9796 177.8628 -140.2865 42.5558 5.4115 -176.995 149.5659 -32.8406 -0.2811 -178.0209 177.016 -0.7238 177.192 -2.6744 0.1687 -179.6977 -176.6014 2.8896 0.866 -179.6431 179.9559 0.1256 0.1475 -179.6828 -179.9816 -0.1234 -0.167 179.6912 0.2293 -179.8676 -179.905 -0.0019 -0.4736 179.5866 -179.9675 0.0927 -0.0817 179.8565 -179.9815 -0.0433 -179.3444 -58.9011 60.1555 0.5584 121.0018 -119.9416 -0.0384 -179.964 179.796 -0.1296 0.0772 179.9998 -179.7841 0.1385 -0.0476 -179.987 179.8779 -0.0615 0.0279 179.9674 -179.8947 0.0448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 180 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 30 30 30 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= 10440 NPrTT= 53750 LenC2= 8835 LenP2D= 28321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.91D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00231 0.00454 0.00762 0.01107 0.01511 0.01636 0.01669 0.01681 0.01771 0.02029 0.02077 0.02089 0.02093 0.02097 0.02097 0.02100 0.02112 0.02125 0.02139 0.02153 0.02181 0.02279 0.04648 0.06550 0.08336 0.10258 0.11222 0.11374 0.12777 0.15194 0.15906 0.15941 0.15963 0.15983 0.16000 0.16002 0.16003 0.16048 0.20912 0.21988 0.22003 0.22459 0.22475 0.23293 0.23468 0.23596 0.24021 0.24679 0.24796 0.25024 0.25118 0.26098 0.26792 0.28889 0.34117 0.34233 0.34389 0.34613 0.34753 0.34781 0.34967 0.34975 0.35028 0.37433 0.38292 0.41369 0.41671 0.42026 0.42822 0.43074 0.43410 0.44712 0.45437 0.45525 0.45682 0.45806 0.46210 0.46454 0.46664 0.48036 0.49908 0.52832 0.60355 RFO step: Lambda=-1.22732028D-08. 1 2 0.00063593 0.00000019 0.00000012 0.00000002 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 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 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 3.02035 3.34937 3.35853 3.50824 2.67682 2.68388 2.70864 2.66410 1.92444 2.65564 1.92466 2.71289 2.64858 2.66043 2.67348 2.67265 2.68502 2.06745 2.67038 2.06823 2.67110 2.82348 2.06641 2.66844 2.07081 2.67024 2.07040 2.67535 2.06939 2.67294 2.06940 2.07043 2.07900 2.07222 1.94063 1.53127 1.90222 1.89858 1.99762 2.13908 2.13017 1.99807 2.13889 2.13041 1.94320 2.23542 2.10456 1.94321 2.23710 2.10285 2.10977 2.05857 2.11485 2.06681 2.11512 2.10121 2.07672 2.10744 2.09902 2.11598 2.07635 2.08988 2.09934 2.09296 2.09081 2.08091 2.10182 2.10046 2.08045 2.08059 2.12214 1.86206 1.83494 1.97535 1.83054 1.97200 1.97646 2.09522 2.09185 2.09612 2.09559 2.09125 2.09634 2.09934 2.09111 2.09273 -2.00109 0.95079 0.12667 3.07855 2.03072 -1.30058 2.00579 -0.94905 -0.12794 -3.08278 -2.03558 1.29277 -3.13794 0.00366 -0.81208 2.32952 0.83166 -2.30993 -0.09710 3.04228 -3.05006 0.08932 0.09975 -3.03419 3.05560 -0.07835 -0.00181 3.13281 -3.14138 -0.00676 3.13958 -0.01282 -0.00441 3.12638 -3.13426 0.00663 0.01560 -3.12670 -3.14011 0.00276 0.00147 -3.13884 3.14044 -0.00170 -0.00114 3.13990 0.00665 -3.08738 -3.12423 0.06493 -0.01339 -3.14149 3.12891 0.00080 0.00228 3.13041 3.09595 -0.05911 -2.68355 -0.56478 1.51332 0.50488 2.62365 -1.58144 -0.00074 -3.14159 3.13957 -0.00128 0.00009 3.14146 -3.14095 0.00043 -0.00029 -3.14133 3.14055 -0.00048 0.00063 -3.14152 -3.14075 0.00029 0.00004 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 -0.00001 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 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 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0.00002 -0.00003 0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00026 0.00037 0.00011 0.00022 0.00033 0.00044 0.00013 0.00018 -0.00007 -0.00003 0.00012 0.00016 0.00025 0.00027 0.00033 0.00035 0.00036 0.00038 -0.00012 -0.00009 -0.00022 -0.00020 0.00002 0.00005 -0.00003 0.00000 0.00006 0.00004 0.00004 0.00002 -0.00006 -0.00010 -0.00003 -0.00007 -0.00002 -0.00005 0.00000 -0.00002 -0.00002 0.00000 -0.00004 -0.00002 0.00002 0.00002 0.00004 0.00004 0.00003 0.00008 0.00007 0.00013 -0.00001 0.00001 0.00002 0.00004 -0.00001 -0.00003 -0.00007 -0.00009 -0.00051 -0.00061 -0.00058 -0.00045 -0.00055 -0.00052 0.00002 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00004 0.00002 0.00000 0.00000 -0.00006 0.00004 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00008 0.00003 -0.00002 -0.00011 0.00007 0.00000 0.00003 0.00001 0.00003 0.00001 -0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00031 -0.00002 0.00022 0.00004 0.00029 0.00016 0.00028 0.00009 0.00021 0.00020 0.00033 0.00043 0.00040 0.00049 0.00046 0.00045 0.00042 -0.00005 0.00002 -0.00030 -0.00023 -0.00013 -0.00005 -0.00024 -0.00016 0.00011 0.00004 0.00005 -0.00002 -0.00009 -0.00009 -0.00002 -0.00002 -0.00002 -0.00002 0.00007 0.00006 0.00003 0.00001 0.00006 0.00004 0.00000 -0.00006 -0.00003 -0.00009 0.00000 0.00002 0.00001 0.00002 -0.00008 -0.00002 -0.00007 -0.00001 0.00004 -0.00002 0.00002 -0.00004 -0.00005 0.00000 -0.00005 -0.00004 0.00002 -0.00003 -0.00007 -0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00006 0.00005 0.00004 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00006 0.00006 -0.00001 0.00000 0.00003 0.00006 -0.00017 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00004 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00031 -0.00027 -0.00001 -0.00001 -0.00031 0.00029 -0.00001 0.00003 0.00004 0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00008 0.00006 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00033 0.00068 0.00009 0.00044 0.00037 0.00073 0.00029 0.00046 0.00001 0.00018 0.00032 0.00049 0.00068 0.00067 0.00083 0.00082 0.00081 0.00080 -0.00017 -0.00008 -0.00052 -0.00043 -0.00011 0.00000 -0.00027 -0.00017 0.00017 0.00008 0.00009 -0.00001 -0.00014 -0.00019 -0.00005 -0.00009 -0.00004 -0.00007 0.00007 0.00004 0.00002 0.00001 0.00003 0.00002 0.00002 -0.00004 0.00001 -0.00005 0.00003 0.00011 0.00008 0.00015 -0.00008 0.00000 -0.00005 0.00003 0.00003 -0.00005 -0.00005 -0.00012 -0.00056 -0.00060 -0.00062 -0.00049 -0.00053 -0.00055 -0.00005 -0.00002 -0.00004 -0.00001 -0.00002 -0.00004 0.00004 0.00002 0.00003 0.00004 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 3.02041 3.34943 3.35852 3.50823 2.67685 2.68394 2.70847 2.66412 1.92443 2.65566 1.92466 2.71290 2.64856 2.66041 2.67347 2.67266 2.68505 2.06745 2.67040 2.06823 2.67105 2.82351 2.06640 2.66844 2.07081 2.67023 2.07040 2.67534 2.06939 2.67295 2.06940 2.07043 2.07931 2.07194 1.94062 1.53126 1.90192 1.89887 1.99761 2.13911 2.13020 1.99808 2.13889 2.13037 1.94318 2.23543 2.10457 1.94322 2.23709 2.10285 2.10980 2.05855 2.11484 2.06679 2.11512 2.10122 2.07672 2.10746 2.09900 2.11600 2.07627 2.08994 2.09933 2.09295 2.09082 2.08091 2.10181 2.10046 2.08046 2.08057 2.12215 1.86205 1.83499 1.97535 1.83054 1.97196 1.97647 2.09522 2.09184 2.09612 2.09560 2.09124 2.09635 2.09934 2.09111 2.09273 -2.00076 0.95147 0.12676 3.07899 2.03110 -1.29985 2.00608 -0.94859 -0.12793 -3.08259 -2.03526 1.29326 -3.13726 0.00433 -0.81125 2.33034 0.83247 -2.30913 -0.09727 3.04220 -3.05058 0.08889 0.09964 -3.03419 3.05533 -0.07851 -0.00163 3.13288 -3.14129 -0.00677 3.13943 -0.01301 -0.00445 3.12629 -3.13430 0.00656 0.01567 -3.12666 -3.14010 0.00277 0.00150 -3.13882 3.14046 -0.00174 -0.00114 3.13985 0.00668 -3.08727 -3.12415 0.06508 -0.01347 -3.14150 3.12886 0.00083 0.00232 3.13036 3.09590 -0.05924 -2.68411 -0.56538 1.51270 0.50440 2.62312 -1.58199 -0.00079 3.14158 3.13953 -0.00129 0.00006 3.14142 -3.14091 0.00045 -0.00026 -3.14129 3.14056 -0.00047 0.00063 -3.14152 -3.14073 0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.002367 0.000636 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.404443e-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 1 1 1 1 2 3 4 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 18 18 19 19 20 5 6 7 10 17 17 17 8 21 9 22 9 11 12 15 16 13 23 14 24 14 17 25 18 26 19 27 20 28 20 29 30 1.5983 1.7724 1.7773 1.8565 1.4165 1.4202 1.4334 1.4098 1.0184 1.4053 1.0185 1.4356 1.4016 1.4078 1.4147 1.4143 1.4209 1.094 1.4131 1.0945 1.4135 1.4941 1.0935 1.4121 1.0958 1.413 1.0956 1.4157 1.0951 1.4145 1.0951 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 7 1 1 8 1 1 9 6 6 9 7 7 8 1 1 15 8 8 13 9 9 14 11 11 14 12 12 13 10 10 18 10 10 19 2 2 2 3 3 4 15 15 20 16 16 20 18 18 19 1 1 1 1 1 1 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 17 17 17 18 18 18 19 19 19 20 20 20 6 7 10 7 10 10 8 21 21 9 22 22 9 11 11 8 12 12 15 16 16 13 23 23 14 24 24 14 17 17 13 25 25 18 26 26 19 27 27 3 4 13 4 13 13 20 28 28 20 29 29 19 30 30 119.1178 118.7293 111.1901 87.735 108.9895 108.7805 114.4552 122.56 122.0495 114.4811 122.5492 122.0633 111.3369 128.0804 120.5826 111.3377 128.1766 120.4842 120.8807 117.9475 121.1718 118.4193 121.1874 120.3904 118.9876 120.7474 120.265 121.2369 118.966 119.7412 120.2832 119.9179 119.7944 119.2273 120.4253 120.3473 119.2013 119.2089 121.5899 106.6881 105.1343 113.1795 104.8822 112.9872 113.2428 120.0473 119.8541 120.0986 120.0686 119.8197 120.1116 120.2836 119.8118 119.9047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 7 10 10 5 5 6 6 10 10 5 5 6 6 7 7 1 1 21 21 1 1 22 22 6 6 11 11 6 6 9 9 7 7 8 8 1 1 16 16 1 1 15 15 8 8 23 23 9 9 24 24 11 11 17 17 11 11 11 14 14 14 10 10 26 26 10 10 27 27 15 15 28 28 16 16 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 21 8 21 8 21 9 22 9 22 9 22 15 16 15 16 15 16 9 11 9 11 8 12 8 12 7 12 7 12 13 23 13 23 14 24 14 24 18 26 18 26 19 27 19 27 14 17 14 17 13 25 13 25 12 25 12 25 2 3 4 2 3 4 20 28 20 28 20 29 20 29 19 30 19 30 18 30 18 -114.6539 54.4764 7.2574 176.3877 116.3519 -74.5178 114.9233 -54.3763 -7.3304 -176.6301 -116.6303 74.0701 -179.7907 0.2097 -46.5286 133.4719 47.6504 -132.3492 -5.5635 174.3099 -174.7556 5.1178 5.7153 -173.8464 175.0728 -4.4889 -0.1035 179.4967 -179.9877 -0.3875 179.8844 -0.7345 -0.2526 179.1285 -179.5798 0.3798 0.894 -179.1465 -179.9152 0.1583 0.0844 -179.8422 179.934 -0.0972 -0.0655 179.9032 0.381 -176.8938 -179.0051 3.7201 -0.767 -179.9943 179.2733 0.0459 0.1309 179.3592 177.3848 -3.3869 -153.756 -32.3594 86.7068 28.9276 150.3242 -90.6096 -0.0426 180.0001 179.884 -0.0733 0.0049 179.9924 -179.9631 0.0245 -0.0167 -179.9848 179.9405 -0.0277 0.0358 -179.9961 -179.9517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.1208705999998 AuxInfo=1/0/N:20,18,19,15,16,14,12,11,13,10,9,8,17,2,3,4,7,6,5,1/E:(2,3)(4,5)(14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.4/rA:30P4FFFO1NNC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s1;s1;s1;s6;s7s8;s1;s8;s9;s11;s12s13;s10;s10;s2s3s4s13;s15;s16;s18s19;s6;s7;s11;s12;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.357060 0.000000 6.804948 2.109608 0.000000 6.819864 2.109748 2.114774 0.000000 1.486477 8.321727 7.567962 7.910143 0.000000 1.780788 6.152899 5.339933 5.326917 2.783265 0.000000 1.783688 6.456597 6.366665 6.341570 2.772358 2.633713 0.000000 2.588598 4.830346 4.280571 4.286419 3.658204 1.432330 2.401555 0.000000 2.594401 5.051489 4.998000 4.994535 3.654899 2.426269 1.415240 1.442796 0.000000 1.823721 8.353430 7.977542 7.551763 2.815982 2.870560 2.862443 3.760680 3.760976 0.000000 3.948847 3.689718 2.971817 2.981808 4.940601 2.498186 3.689227 1.388048 2.453602 5.007466 0.000000 3.962157 4.226876 4.675329 4.670747 4.937875 3.717156 2.498220 2.456903 1.393656 5.018476 2.837448 0.000000 4.946879 2.420496 2.392438 2.392538 5.947923 3.760831 4.204117 2.410734 2.795098 5.999476 1.410946 2.431336 0.000000 4.952796 2.824558 3.486590 3.479952 5.947005 4.228725 3.749481 2.801344 2.412384 6.004600 2.443234 1.402353 1.396225 0.000000 2.806559 7.969956 7.808099 7.023179 4.074901 3.252980 3.320281 3.855627 3.892290 1.394298 4.890582 4.960795 5.764420 5.794833 0.000000 2.760667 9.726486 9.274616 8.913038 3.126230 4.016545 3.944368 5.051198 5.021511 1.395721 6.319274 6.282400 7.353221 7.337888 2.436743 0.000000 6.353082 1.343754 1.345688 1.345393 7.318338 4.991425 5.703882 3.769182 4.296379 7.352138 2.493727 3.814518 1.501407 2.525435 7.018905 8.709984 0.000000 4.102962 9.085110 9.008870 8.023607 5.222783 4.581031 4.622760 5.214427 5.238742 2.407517 6.157044 6.211915 6.991438 7.016093 1.400489 2.806134 8.166480 0.000000 4.071495 10.654147 10.301445 9.715452 4.523825 5.149327 5.087623 6.148099 6.121353 2.408531 7.339363 7.306853 8.345377 8.331543 2.807413 1.399521 9.653712 2.428637 0.000000 4.597931 10.364475 10.179789 9.317466 5.400468 5.375792 5.361422 6.212118 6.207878 2.774700 7.266771 7.273182 8.185311 8.188576 2.424233 2.423282 9.410364 1.398978 1.399576 0.000000 2.458757 6.424738 5.280120 5.504081 3.003335 1.032195 3.524209 2.092154 3.260028 3.583009 2.773296 4.472273 4.134998 4.812948 4.073837 4.534892 5.184430 5.319107 5.678562 6.005186 0.000000 2.490214 6.939348 6.972114 7.081922 3.055829 3.574770 1.026486 3.288672 2.103138 3.523921 4.502042 2.778421 4.832373 4.145603 4.087175 4.381383 6.324472 5.285759 5.515111 5.893914 4.383801 0.000000 4.457994 4.028995 2.843065 2.861030 5.361582 2.763552 4.555729 2.155070 3.447715 5.418822 1.091271 3.928712 2.181559 3.432947 5.289483 6.667530 2.697941 6.479464 7.642105 7.557652 2.695724 5.422652 0.000000 4.481075 4.868476 5.574742 5.567406 5.359969 4.587123 2.780905 3.450674 2.161697 5.439169 3.925705 1.088286 3.415373 2.163590 5.405430 6.608583 4.687413 6.573070 7.589699 7.570863 5.389181 2.688500 5.016957 0.000000 5.975584 2.505935 3.748417 3.737462 6.939492 5.320251 4.637873 3.893566 3.392931 6.987130 3.437364 2.148256 2.171025 1.092239 6.716061 8.312649 2.759343 7.876668 9.270775 9.075439 5.894832 4.886297 4.341946 2.466922 0.000000 2.972792 6.956360 6.909292 6.005777 4.414329 2.951444 3.097466 3.205561 3.287946 2.178029 4.072961 4.214323 4.835972 4.896659 1.093773 3.433749 6.040708 2.158329 3.901108 3.410870 3.853054 3.967799 4.522765 4.746938 5.792861 0.000000 2.893036 10.189317 9.612619 9.475527 2.697994 4.312871 4.203431 5.409022 5.362060 2.180002 6.718889 6.652125 7.781276 7.753014 3.434909 1.096089 9.160862 3.902165 2.160129 3.412882 4.680838 4.491217 7.059344 6.949949 8.737393 4.348323 0.000000 4.967202 9.065224 9.142566 7.926959 6.191230 5.209426 5.282268 5.667640 5.709240 3.397028 6.435298 6.522599 7.153165 7.192976 2.160935 3.894795 8.212277 1.088669 3.414095 2.160468 5.963169 5.967618 6.731265 6.879332 7.976095 2.480045 4.990808 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9.289677 3.931701 2.195211 3.452647 4.557432 4.538537 7.146619 7.132078 8.925059 4.347268 0.000000 5.029078 9.772708 9.259438 8.411877 6.277138 5.370810 5.375356 5.913895 5.916774 3.432688 6.789092 6.804579 7.559293 7.569155 2.175466 3.931437 8.643654 1.095074 3.446249 2.181383 5.682454 5.686180 7.115925 7.130307 8.389098 2.510856 5.026767 0.000000 4.987937 12.077583 11.305739 11.227939 5.089208 6.191443 6.181948 7.331714 7.325759 3.432557 8.573046 8.571534 9.651926 9.654948 3.931143 2.175960 10.969187 3.446546 1.095081 2.180384 6.333415 6.312171 8.839963 8.825101 10.629112 5.026959 2.531561 4.350542 0.000000 5.763453 11.840498 11.172068 10.632291 6.491155 6.575995 6.571564 7.477161 7.474400 3.907380 8.549383 8.554608 9.496992 9.502429 3.440507 3.441235 10.690775 2.178752 2.178609 1.095623 6.763998 6.751550 8.817326 8.813691 10.397239 4.348440 4.360555 2.509594 2.510081 0.000000 0.7533168 0.1318428 0.1251619 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= 214 215 215 215 215 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 10440 NPrTT= 53750 LenC2= 8737 LenP2D= 27971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.92D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 216 216 216 216 216 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1325.13489141803 -1324.92363117789 0.211260240133 -1325.35541907983 -0.431787901936 -1325.55666972016 -0.201250640331 -1325.61686451627 -0.060194796108 -1325.62619857369 -0.009334057425 -1325.62800127405 -0.001802700355 -1325.62829661422 -0.000295340170 -1325.62830938458 -0.000012770356 -1325.62831388247 -0.000004497897 -1325.62826422258 0.000049659895 -1325.62826378817 0.000000434407 -1325.62826462945 -0.000000841275 -1325.62826477549 -0.000000146046 -1325.62826481803 -0.000000042536 -1325.62826481979 -0.000000001762 -1325.62826482002 -0.000000000234 -1325.62826482001 0.000000000013 -1325.62826482003 -0.000000000018 -1325.62826482 19 1.321387477977e+03 -6.416551848084e+03 2.121074376567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.84701460e+00 -8.85065655e-02 7.06054694e-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 15 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.012788862 0.052657802 0.076223304 0.030519422 -0.041403136 0.050214850 0.023113392 -0.006591374 -0.071840324 -0.019584809 0.071071842 0.018500942 -0.036724071 -0.062674722 -0.095731854 0.014973615 -0.017182616 0.008685825 0.017747894 0.007917866 -0.008624462 -0.004098233 0.001240395 0.004875168 -0.003493690 0.005959697 -0.000122418 0.004662815 -0.007142470 -0.008815949 0.005112917 0.003761566 -0.002323446 0.001518339 -0.003096597 0.002606022 0.008651270 0.004160734 -0.000940617 0.006868593 -0.007648918 0.008640665 0.007486775 0.006294559 0.009564021 -0.010652140 -0.005356722 -0.008877395 -0.033098725 -0.021069085 0.002148882 0.004372118 0.004478652 0.006574914 -0.008436594 -0.000329525 -0.002407355 -0.009890768 0.005468191 0.004020458 -0.007986950 0.001446423 0.004214961 -0.005319746 0.004690743 -0.000189675 0.000695791 0.002236560 -0.000939859 -0.001449542 -0.002950902 0.002552073 0.002746808 0.001617702 -0.000004134 0.001458841 -0.000993370 -0.001195619 0.003763607 -0.000629455 -0.000050261 0.000962607 0.002619180 0.003309194 -0.004058763 -0.000441351 -0.001573660 -0.002649634 0.001888331 0.001505749 0.095731854 0.022108060 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1325.67248875840 -1325.67258474480 -0.000095986396 -1325.67258469401 0.000000050793 -1325.67267491917 -0.000090225165 -1325.67267361231 0.000001306863 -1325.67267546099 -0.000001848686 -1325.67267542895 0.000000032047 -1325.67267554817 -0.000000119223 -1325.67267555010 -0.000000001933 -1325.67267555031 -0.000000000212 -1325.67267555031 0.000000000005 -1325.67267555030 0.000000000011 -1325.67267555 12 1.319990861447e+03 -6.351625970090e+03 2.089562180486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.81410 0.75040 0.55681 0.91916 0.85010 0.84803 0.13337 0.12663 0.18692 1.17441 0.81404 0.75578 0.54792 0.94312 0.81237 0.84935 0.17143 0.10087 0.09308 1.17442 0.81403 0.75591 0.56677 0.89538 0.82876 0.87692 -0.02873 0.19572 0.21857 1.17491 0.81369 0.81408 0.37468 0.86914 0.72546 0.68278 0.10865 0.09843 0.09655 1.17442 0.81414 0.75699 0.52161 0.90231 0.82945 0.87079 -0.03951 0.19761 0.19026 1.17442 0.81415 0.75727 0.52097 0.93167 0.81674 0.85484 0.13596 0.11474 0.08503 1.17445 0.81415 0.75994 0.53089 0.92427 0.81879 0.84991 0.08577 0.16814 0.09212 0.48496 0.17685 0.48544 0.17962 0.51040 0.22677 0.51325 0.25023 0.51186 0.22834 0.51322 0.22123 0.50800 0.20099 0.51447 0.24531 0.51429 0.24580 0.51462 0.24676 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 P F F F O N N C C C C C C C C C C C C C H H H H H H H H H H 1.203521 -0.168959 -0.173140 -0.174228 -0.566683 -0.853738 -0.840146 0.413689 0.378242 -0.110350 -0.494754 -0.346087 0.345709 -0.359884 -0.262360 -0.297755 0.241626 -0.218075 -0.205789 -0.218439 0.338190 0.334939 0.262832 0.236520 0.259796 0.265551 0.291009 0.240225 0.239916 0.238620 0.00000 -2.37492462e+00 3.69599851e-01 1.02527673e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0365 0.9394 2.6060 6.6417 -130.1608 -118.8457 -124.4910 -13.2611 -8.2361 -12.3737 -5.6617 5.6535 0.0082 -13.2611 -8.2361 -12.3737 -203.9730 5.9992 30.8811 10.2524 17.0771 6.7440 28.0101 27.2078 35.1143 -11.3361 -8188.1353 -996.8965 -933.7364 -180.3456 -336.0172 125.4333 -150.8912 -373.5344 -162.7264 -1563.2899 -1553.5819 -315.9333 -22.5797 -183.0363 -33.2248 0 -1325.6726756 4.074E-9 1.152E-5 -4.2093238,4.20324,0.0060838,-9.8592682,-6.123311,-9.1995238 C01 [X(C13H10F3N2O1P1)] -2.3749246 0.3695999 1.0252767 @ 0.000001356 0.000009834 0.000024425 -0.000014610 0.000017477 -0.000005434 0.000004164 0.000010203 -0.000014472 -0.000008650 -0.000017463 -0.000023786 -0.000013303 -0.000033281 -0.000024165 0.000010359 0.000012293 -0.000000474 -0.000015741 -0.000003371 0.000000112 0.000011392 -0.000005503 0.000000114 0.000019349 0.000006328 0.000014387 0.000008982 0.000007986 -0.000004082 -0.000007123 0.000004511 -0.000005239 -0.000020543 -0.000001026 -0.000002597 -0.000009738 -0.000020662 0.000020294 0.000011701 0.000020559 -0.000000785 -0.000000697 0.000005003 -0.000006151 -0.000004942 -0.000005507 -0.000000107 0.000027668 0.000001576 0.000051940 -0.000004700 -0.000000095 -0.000004613 0.000001476 -0.000003553 -0.000005620 0.000000632 0.000001471 -0.000003861 -0.000004322 0.000002153 0.000005183 0.000007726 -0.000006199 0.000000185 0.000000649 -0.000002532 -0.000002442 0.000002314 0.000002698 0.000005441 -0.000003532 0.000001297 0.000004347 -0.000000210 -0.000000346 -0.000002862 0.000002296 -0.000002999 -0.000001983 -0.000001027 0.000002031 -0.000005324 0.000000371 -0.000002896 -0.000005323 -0.000001301 0.000000016 -0.000007108 288.1208705999998 AuxInfo=1/0/N:20,18,19,15,16,14,12,11,13,10,9,8,17,2,3,4,7,6,5,1/E:(2,3)(4,5)(14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.4/rA:30P4FFFO1NNC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s1;s1;s1;s6;s7s8;s1;s8;s9;s11;s12s13;s10;s10;s2s3s4s13;s15;s16;s18s19;s6;s7;s11;s12;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000258930 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H10F3N2OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1208705999998 0 1 AuxInfo=1/0/N:20,18,19,15,16,14,12,11,13,10,9,8,17,2,3,4,7,6,5,1/E:(2,3)(4,5)(14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.4/rA:30P4FFFO1NNC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s1;s1;s1;s6;s7s8;s1;s8;s9;s11;s12s13;s10;s10;s2s3s4s13;s15;s16;s18s19;s6;s7;s11;s12;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31533.inp" -scrdir="/scratch/" chk=000258930-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 000258930 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 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 30.9737634 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000087 0.000032 0.052526 0.019309 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.877853e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1616.4002065857 228 532 228 76 76 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 30 30 30 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 0 288.1208705999998 AuxInfo=1/0/N:20,18,19,15,16,14,12,11,13,10,9,8,17,2,3,4,7,6,5,1/E:(2,3)(4,5)(14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.4/rA:30P4FFFO1NNC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s1;s1;s1;s6;s7s8;s1;s8;s9;s11;s12s13;s10;s10;s2s3s4s13;s15;s16;s18s19;s6;s7;s11;s12;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.426357 0.000000 6.818455 2.275748 0.000000 7.107730 2.263002 2.262139 0.000000 1.598300 8.387618 7.710256 8.338156 0.000000 1.772409 6.154459 5.223315 5.646890 2.907396 0.000000 1.777258 6.438698 6.368962 6.354518 2.905855 2.459898 0.000000 2.682865 4.827334 4.209110 4.482824 3.861609 1.409784 2.346058 0.000000 2.683931 5.042112 5.048984 5.008468 3.859324 2.349729 1.405303 1.435601 0.000000 1.856478 8.655236 8.009029 7.936703 2.854145 2.954543 2.954593 3.935825 3.935199 0.000000 4.050981 3.694746 2.828321 3.262294 5.132775 2.527693 3.661133 1.401568 2.464299 5.215868 0.000000 4.058629 4.222087 4.844284 4.536488 5.133361 3.670522 2.530334 2.468514 1.407839 5.223507 2.862907 0.000000 5.056169 2.430024 2.430413 2.444825 6.142646 3.775307 4.202068 2.424610 2.808224 6.233561 1.420854 2.451382 0.000000 5.064614 2.825379 3.683261 3.301232 6.148043 4.218754 3.774695 2.821004 2.430453 6.241211 2.469765 1.413104 1.413483 0.000000 2.853780 8.458440 7.892894 7.450661 4.159508 3.385915 3.391979 4.079821 4.082930 1.414743 5.185378 5.200130 6.088639 6.098890 0.000000 2.812087 10.003270 9.280616 9.318598 3.106392 4.103214 4.096556 5.222921 5.218685 1.414305 6.512115 6.513462 7.580748 7.585535 2.464363 0.000000 6.465156 1.416511 1.420248 1.433351 7.518608 5.035222 5.693799 3.788226 4.301323 7.586277 2.511464 3.815266 1.494121 2.515095 7.349073 8.935267 0.000000 4.162896 9.675900 9.093985 8.490746 5.291186 4.730386 4.732254 5.449805 5.450803 2.438513 6.475379 6.487259 7.354740 7.363334 1.412077 2.836367 8.543683 0.000000 4.135186 11.047293 10.317367 10.163682 4.514617 5.266169 5.258981 6.348166 6.343652 2.438632 7.576024 7.577423 8.626526 8.630902 2.836065 1.413031 9.936408 2.454513 0.000000 4.667868 10.900406 10.233703 9.794803 5.433409 5.521466 5.517708 6.441832 6.439433 2.811757 7.559684 7.565440 8.527796 8.533733 2.449540 2.449526 9.762623 1.415732 1.414461 0.000000 2.474128 6.492095 5.213359 5.849062 3.300398 1.018367 3.463583 2.132663 3.308369 3.401023 2.826186 4.558738 4.216075 4.913373 3.835851 4.375197 5.281139 5.050317 5.470030 5.752094 0.000000 2.478655 6.976869 7.160279 7.044245 3.296870 3.463388 1.018488 3.305387 2.128804 3.397268 4.550670 2.827694 4.895635 4.211833 3.841662 4.359833 6.381394 5.049220 5.453037 5.740992 4.454878 0.000000 4.562545 4.033085 2.515679 3.337815 5.545584 2.842964 4.525352 2.179320 3.463900 5.629180 1.094049 3.956791 2.188278 3.458560 5.600880 6.851895 2.723241 6.817262 7.873925 7.858374 2.738781 5.474362 0.000000 4.565351 4.870776 5.803987 5.359659 5.538580 4.530335 2.840739 3.465406 2.180678 5.630318 3.957327 1.094461 3.443821 2.180292 5.613362 6.842560 4.693597 6.825133 7.864057 7.855711 5.478656 2.734803 5.051149 0.000000 6.095051 2.495666 4.012396 3.394993 7.142415 5.311645 4.690689 3.914373 3.423850 7.241233 3.455106 2.175772 2.174785 1.093496 7.039782 8.583857 2.721224 8.255325 9.601602 9.456204 5.999501 4.977888 4.354010 2.510105 0.000000 2.993588 7.503182 7.035271 6.428760 4.513981 3.074405 3.090026 3.432119 3.441310 2.184611 4.401178 4.425627 5.187844 5.202257 1.095824 3.455937 6.402874 2.181375 3.931879 3.444912 3.620273 3.641185 4.878603 4.906666 6.112686 0.000000 2.900737 10.310182 9.552716 9.816099 2.593468 4.333150 4.324234 5.509553 5.503895 2.170932 6.821889 6.819740 7.915504 7.918951 3.447313 1.095611 9.289678 3.931701 2.195211 3.452648 4.557432 4.538537 7.146620 7.132079 8.925060 4.347268 0.000000 5.029077 9.772708 9.259438 8.411877 6.277138 5.370810 5.375356 5.913896 5.916774 3.432688 6.789092 6.804579 7.559294 7.569155 2.175466 3.931437 8.643655 1.095074 3.446249 2.181383 5.682454 5.686180 7.115925 7.130307 8.389099 2.510856 5.026767 0.000000 4.987937 12.077583 11.305739 11.227939 5.089208 6.191443 6.181948 7.331714 7.325759 3.432557 8.573046 8.571534 9.651926 9.654948 3.931143 2.175960 10.969187 3.446546 1.095081 2.180384 6.333415 6.312172 8.839963 8.825101 10.629113 5.026958 2.531561 4.350541 0.000000 5.763453 11.840498 11.172068 10.632292 6.491155 6.575995 6.571564 7.477161 7.474400 3.907380 8.549383 8.554608 9.496991 9.502429 3.440508 3.441235 10.690775 2.178753 2.178609 1.095623 6.763998 6.751550 8.817327 8.813691 10.397240 4.348440 4.360555 2.509593 2.510081 0.000000 C13H10F3N2OP 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 0 288.1208705999998 AuxInfo=1/0/N:20,18,19,15,16,14,12,11,13,10,9,8,17,2,3,4,7,6,5,1/E:(2,3)(4,5)(14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.4/rA:30P4FFFO1NNC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s1;s1;s1;s6;s7s8;s1;s8;s9;s11;s12s13;s10;s10;s2s3s4s13;s15;s16;s18s19;s6;s7;s11;s12;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7533167 0.1318428 0.1251619 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= 10440 NPrTT= 53750 LenC2= 8737 LenP2D= 27971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.92D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 214 214 214 214 215 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1325.16388705011 -1324.71117682282 0.452710227285 -1325.30588421751 -0.594707394687 -1325.58085730465 -0.274973087141 -1325.65299171820 -0.072134413551 -1325.66877797513 -0.015786256929 -1325.67205075376 -0.003272778624 -1325.67268237327 -0.000631619516 -1325.67271954574 -0.000037172462 -1325.67272809395 -0.000008548215 -1325.67273055772 -0.000002463774 -1325.67268520095 0.000045356779 -1325.67268528356 -0.000000082615 -1325.67268546356 -0.000000180004 -1325.67268586373 -0.000000400169 -1325.67268588902 -0.000000025291 -1325.67268588974 -0.000000000717 -1325.67268588997 -0.000000000228 -1325.67268588998 -0.000000000007 -1325.67268589 19 1.319990759962e+03 -6.351625512301e+03 2.089561859863e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956721. IVT= 177670 IEndB= 177670 NGot= 939524096 MDV= 598571756 LenX= 598571756 LenY= 598519331 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= 26106 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346788218. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.24D-14 1.08D-09 XBig12= 5.37D+02 1.12D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.24D-14 1.08D-09 XBig12= 1.05D+02 1.88D+00. 90 vectors produced by pass 2 Test12= 1.24D-14 1.08D-09 XBig12= 4.37D-01 7.16D-02. 90 vectors produced by pass 3 Test12= 1.24D-14 1.08D-09 XBig12= 3.77D-04 2.90D-03. 82 vectors produced by pass 4 Test12= 1.24D-14 1.08D-09 XBig12= 1.13D-07 2.88D-05. 17 vectors produced by pass 5 Test12= 1.24D-14 1.08D-09 XBig12= 9.01D-12 2.87D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.08D-09 XBig12= 2.51D-15 6.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 462 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.192 4.916 145.159 13.748 3.841 129.733 465.939 46.078 300.094 31.658 14.029 269.648 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2094.800S 2018-02-21T17:17:29.000+01:00 -76.49627 -24.29653 -24.29564 -24.28678 -18.74456 -14.04761 -14.04529 -10.14289 -9.97595 -9.97394 -9.94932 -9.94108 -9.93931 -9.93709 -9.93705 -9.93585 -9.93432 -9.93136 -9.92788 -9.92640 -6.46748 -4.68436 -4.68411 -4.68171 -1.17629 -1.10443 -1.09377 -0.92680 -0.87762 -0.83590 -0.80668 -0.79560 -0.72306 -0.70939 -0.70474 -0.69332 -0.63774 -0.61464 -0.59422 -0.57504 -0.56911 -0.55596 -0.52144 -0.50842 -0.50319 -0.50033 -0.49465 -0.46311 -0.44751 -0.43782 -0.43193 -0.42254 -0.41359 -0.41323 -0.40280 -0.39024 -0.38369 -0.37862 -0.37730 -0.35985 -0.35667 -0.34983 -0.34958 -0.34103 -0.33416 -0.33290 -0.33081 -0.32867 -0.30865 -0.29507 -0.26737 -0.25648 -0.25013 -0.23956 -0.22620 -0.19622 -0.08713 -0.06688 -0.06208 -0.04673 -0.01949 0.00249 0.02691 0.03982 0.04964 0.05609 0.06324 0.06927 0.07411 0.08257 0.09616 0.10068 0.11210 0.11554 0.11925 0.12419 0.13779 0.14382 0.15185 0.16464 0.18104 0.18638 0.19263 0.19690 0.20243 0.23104 0.24026 0.24691 0.24969 0.25419 0.25571 0.28010 0.28854 0.29225 0.30093 0.30953 0.31215 0.32129 0.32443 0.33027 0.33946 0.34562 0.34964 0.35519 0.36164 0.36872 0.37098 0.37414 0.37627 0.37824 0.38124 0.38972 0.39161 0.39488 0.41271 0.41448 0.42136 0.43023 0.44212 0.44958 0.45688 0.46849 0.48249 0.49306 0.50335 0.54077 0.56500 0.57459 0.59198 0.59227 0.60287 0.60715 0.61010 0.62594 0.63696 0.64912 0.66021 0.70377 0.70543 0.71307 0.72985 0.74894 0.77042 0.78074 0.78613 0.78753 0.81451 0.81565 0.82998 0.85864 0.87209 0.88486 0.90393 0.92454 0.93278 0.93603 0.95966 0.96116 0.96361 0.98586 1.00889 1.02249 1.03724 1.04691 1.06370 1.09077 1.09680 1.10502 1.12056 1.14794 1.15435 1.18811 1.21397 1.23553 1.28197 1.35458 1.40450 1.42972 1.44160 1.45260 1.58254 1.80730 1.85177 2.18162 4.65474 4.70897 4.82229 6.35417 22.22129 22.28706 22.40768 22.51931 22.52708 22.53759 22.56800 22.61323 22.62366 22.64868 22.70078 22.74525 22.75965 31.49513 31.51099 41.50961 52.91957 52.93863 53.06771 166.73770 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 P F F F O N N C C C C C C C C C C C C C H H H H H H H H H H 1.203406 -0.168942 -0.173158 -0.174230 -0.566548 -0.853633 -0.840159 0.413382 0.378152 -0.110405 -0.494587 -0.346017 0.345815 -0.359948 -0.262340 -0.297731 0.241643 -0.218120 -0.205767 -0.218417 0.338186 0.334943 0.262773 0.236532 0.259809 0.265543 0.291043 0.240259 0.239912 0.238606 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 P F F F O N N C C C C C C C C C C C C C 1.203406 -0.168942 -0.173158 -0.174230 -0.566548 -0.515447 -0.505216 0.413382 0.378152 -0.110405 -0.231814 -0.109486 0.345815 -0.100139 0.003202 -0.006688 0.241643 0.022139 0.034146 0.020189 0.00000 -2.27852872e+00 9.62379221e-01 8.43425625e-01 2.74191892e+02 4.91649278e+00 1.45159270e+02 1.37476039e+01 3.84092402e+00 1.29733412e+02 -9.4775 -3.3089 -0.0007 0.0014 0.0017 3.8904 20.6984 27.6983 33.9554 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5546 27.6596 33.8473 56.5331 90.8997 129.3891 148.1642 163.0463 212.8439 219.9530 241.9036 251.3169 289.4982 327.5614 334.0778 370.4321 397.0723 405.9379 406.4514 432.4398 476.7091 486.7948 500.5417 512.2581 520.8094 537.0955 593.5436 609.0872 616.8433 634.8739 684.2448 694.4469 702.3550 755.5704 760.1371 765.9356 778.3682 816.3168 820.1944 862.4817 878.9203 897.0696 935.7563 942.1856 967.7585 986.8070 990.9008 1010.4242 1011.3724 1016.8698 1024.7121 1041.3606 1081.4685 1090.3857 1137.9761 1175.8926 1187.6632 1206.8742 1219.5555 1256.5256 1299.2692 1311.4416 1317.0961 1331.7360 1383.0115 1425.0721 1429.6097 1464.6283 1477.2580 1514.8003 1589.0909 1594.3312 1603.9174 1626.7047 3132.8960 3139.4012 3148.2168 3150.4792 3158.8939 3162.3935 3171.4373 3176.3893 3607.8208 3610.5467 15.0622 6.7279 4.1436 5.1228 7.5768 9.9054 7.2810 6.3237 3.8805 7.2441 7.1614 10.3486 5.8130 7.7321 9.2859 7.8734 2.7843 5.3525 4.9731 2.5161 2.5987 5.1424 2.0345 2.0838 6.8494 3.6435 11.3054 6.5773 7.7881 4.7591 9.5730 7.4498 2.0418 2.5177 2.2467 6.3400 3.6493 1.4831 4.0776 1.2472 1.5474 6.7929 1.3994 1.3617 9.2037 6.1442 1.3816 5.2982 1.3336 4.4579 4.1565 3.8589 1.6808 2.8824 1.5895 1.0569 1.1279 2.4318 1.3878 1.5953 2.3368 1.3217 1.4564 4.1517 9.4232 3.4903 2.1319 2.0470 4.4762 4.3475 6.1680 5.8064 6.8040 7.2991 1.0856 1.0884 1.0926 1.0894 1.0968 1.0928 1.1017 1.0962 1.0783 1.0791 0.0034 0.0030 0.0028 0.0096 0.0369 0.0977 0.0942 0.0990 0.1036 0.2065 0.2469 0.3851 0.2870 0.4888 0.6106 0.6365 0.2586 0.5197 0.4841 0.2772 0.3479 0.7180 0.3003 0.3222 1.0946 0.6193 2.3466 1.4377 1.7459 1.1302 2.6407 2.1168 0.5934 0.8468 0.7649 2.1914 1.3027 0.5823 1.6162 0.5466 0.7043 3.2208 0.7220 0.7122 5.0787 3.5252 0.7993 3.1870 0.8037 2.7159 2.5714 2.4656 1.1582 2.0191 1.2127 0.8610 0.9374 2.0869 1.2162 1.4840 2.3242 1.3393 1.4885 4.3383 10.6194 4.1762 2.5671 2.5872 5.7553 5.8777 9.1768 8.6959 10.3129 11.3798 6.2778 6.3203 6.3801 6.3707 6.4482 6.4388 6.5287 6.5163 8.2698 8.2879 0.3034 0.7106 0.1535 0.1613 0.6186 2.5079 2.6970 1.0285 0.4599 5.3339 4.0724 13.5026 0.8678 17.1995 2.0362 11.7084 0.0917 10.8961 5.2226 36.2333 10.5330 8.4116 53.5818 33.6307 14.8701 235.2217 18.4956 3.1918 26.3809 15.0441 2.7171 22.3912 42.9965 29.5328 42.1644 71.0583 9.2883 72.7516 155.6555 0.9723 47.7080 97.8022 7.8206 1.4526 221.4383 1.5657 0.8885 165.7675 0.3022 57.3274 94.3713 107.0990 3.6854 69.0506 28.3042 0.0778 10.7372 162.8840 11.3479 62.6615 59.9820 14.0092 135.9839 634.4661 0.8858 3.2583 22.7071 8.8426 158.6145 175.3318 0.1318 0.8165 1.1915 32.7382 0.1784 3.3669 5.3263 6.6478 14.8155 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