Gaussian 09 GINC-KIMIK2023 CBGUSER 000146906 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 289.1459095999998 0 1 AuxInfo=1/0/N:14,20,21,17,18,13,12,10,19,15,11,9,16,1,2,3,8,7,5,6,4/E:(2,3)(4,5)(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:30FFFOO1O1NNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;s4;;s7s9;s10s11;s9;s10s13;s4;s1s2s3s10;s15;s15;s8;s17s19;s18s19;s12;s13;s14;s17;s18;s20;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14327.inp" -scrdir="/scratch/" chk=000146906.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146906 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 19 19 19 16 16 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 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 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 1 2 3 4 4 5 6 7 8 8 8 9 9 10 10 10 11 12 13 13 14 15 15 17 17 18 18 19 19 20 21 16 16 16 9 15 7 7 11 19 29 30 11 13 12 14 16 12 22 14 23 24 17 18 20 25 21 26 20 21 27 28 1.366 1.3658 1.3649 1.3635 1.3837 1.2538 1.2538 1.4219 1.4104 1.0113 1.0115 1.395 1.3949 1.395 1.3948 1.4914 1.395 1.0877 1.3949 1.0868 1.0865 1.3838 1.3837 1.3949 1.0857 1.3948 1.0858 1.3947 1.3951 1.087 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 6 19 19 29 4 4 11 12 12 14 7 7 9 10 10 11 9 9 14 10 10 13 4 4 17 1 1 1 2 2 3 15 15 20 15 15 21 8 8 20 17 17 19 18 18 19 4 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 6 11 11 29 30 30 11 13 13 14 16 16 9 12 12 11 22 22 14 23 23 13 24 24 17 18 18 2 3 10 3 10 10 20 25 25 21 26 26 20 21 21 19 27 27 19 28 28 117.6066 122.1894 118.9047 118.9059 120.0379 120.027 119.9347 121.0651 118.9379 119.9969 120.0045 120.0444 119.9512 120.8061 119.2016 119.9923 119.9996 118.339 121.6614 120.01 121.0053 118.9808 119.9968 121.0822 118.9208 119.1966 119.1782 121.6252 105.108 105.5509 113.6234 105.5647 113.5986 112.6201 119.1897 122.2812 118.5184 119.1833 120.8869 119.9298 120.0201 119.9779 120.0019 119.9986 119.3126 120.6884 120.0013 119.3016 120.6971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 5 5 6 6 29 29 30 30 4 4 13 13 4 4 11 11 14 14 16 16 12 12 16 16 12 12 12 14 14 14 7 7 9 9 9 9 23 23 4 4 18 18 4 4 17 17 15 15 25 25 15 15 26 26 8 8 21 21 8 8 20 20 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 9 9 15 15 11 11 11 11 19 19 19 19 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 16 16 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 11 13 17 18 9 12 9 12 20 21 20 21 7 12 7 12 14 23 14 23 11 22 11 22 13 24 13 24 1 2 3 1 2 3 10 22 10 22 10 24 10 24 20 25 20 25 21 26 21 26 19 27 19 27 19 28 19 28 17 27 17 27 18 28 18 28 120.006 -60.1175 -45.0023 135.0624 -179.9877 0.0031 -0.0104 179.9803 -179.9235 0.1121 -0.1121 179.9234 -0.1363 179.873 179.9885 -0.0022 -179.8716 -0.6019 0.0062 179.2759 0.0009 -179.9842 179.9977 0.0127 0.0032 -179.8463 -179.9936 0.1569 179.9979 -59.902 60.0479 -0.0053 120.0948 -119.9553 -179.9922 -0.0077 -0.0014 179.9832 -0.0067 179.846 -179.2911 0.5616 -179.9188 -1.1291 0.0148 178.8045 179.9207 -0.0762 -0.0129 179.9901 -0.0141 179.7524 -178.8496 0.917 0.0103 179.994 -179.9927 -0.0091 -179.9526 0.2842 0.0119 -179.7514 179.9545 -0.0289 -0.01 -179.9934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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= 55083 LenC2= 8781 LenP2D= 28724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.28D-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 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00144 0.00295 0.01547 0.01556 0.01618 0.01819 0.01887 0.01955 0.01975 0.02145 0.02158 0.02162 0.02167 0.02172 0.02185 0.02201 0.02226 0.02237 0.02287 0.02293 0.02444 0.02640 0.03178 0.09888 0.10993 0.11136 0.15077 0.15637 0.15887 0.15896 0.16001 0.16001 0.16008 0.16009 0.16086 0.19554 0.21742 0.22393 0.22570 0.23242 0.23803 0.24293 0.24465 0.24629 0.24998 0.25101 0.25342 0.26127 0.26501 0.28161 0.30574 0.33278 0.35106 0.35156 0.35175 0.35244 0.35304 0.35333 0.35386 0.37003 0.41003 0.42418 0.42862 0.43390 0.43628 0.44057 0.45711 0.45751 0.45875 0.46121 0.46426 0.46616 0.47236 0.47591 0.48378 0.49630 0.51149 0.51668 0.52600 0.56848 0.66270 0.79014 0.83245 RFO step: Lambda=-1.18547334D-08. 1 2 3 0.00200290 0.00000196 0.00000000 0.00000124 0.00000006 0.00000006 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 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 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 2.68485 2.69585 2.66456 2.61557 2.72137 2.44885 2.43080 2.79941 2.63299 1.91938 1.91933 2.69958 2.68807 2.65457 2.68125 2.83157 2.66323 2.06576 2.64791 2.06542 2.06833 2.66506 2.65985 2.65986 2.06938 2.66118 2.06737 2.69836 2.69720 2.07153 2.07135 2.09217 2.16807 2.03919 2.07560 2.11017 2.11131 2.06114 2.07444 2.14660 2.06210 2.09183 2.10755 2.08355 2.13680 2.03593 2.11045 2.09365 2.12237 2.06715 2.10864 2.07593 2.09860 2.09909 2.09499 2.08909 2.10721 2.05503 2.11525 1.83498 1.86547 1.95994 1.85341 1.96568 1.97450 2.08347 2.09938 2.10023 2.08470 2.08605 2.11235 2.10604 2.10664 2.07049 2.10635 2.08616 2.09060 2.10592 2.08682 2.09043 2.96942 -0.16169 -1.21747 2.03725 -2.67066 0.46798 0.49715 -2.64740 -3.12123 0.01424 -0.01649 3.11899 0.03944 -3.09907 -3.11212 0.03255 3.12479 -0.02203 -0.00639 3.12997 0.01375 -3.13439 3.13088 -0.01725 0.01220 -3.12277 -3.10526 0.04295 2.37958 -1.83597 0.26602 -0.78636 1.28128 -2.89992 3.10802 -0.02723 -0.03648 3.11145 -0.01573 3.11927 3.13116 -0.01703 -3.04613 0.07975 -0.02160 3.10428 3.04685 -0.08140 0.01894 -3.10932 0.00967 3.13751 -3.11620 0.01164 -0.00432 -3.13922 3.12373 -0.01117 3.14003 0.01222 0.00444 -3.12337 3.14044 -0.00786 -0.00715 3.12774 0.00003 -0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00013 -0.00013 -0.00005 0.00004 0.00012 -0.00005 -0.00002 0.00006 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00004 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00017 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00005 -0.00001 0.00006 0.00003 0.00006 -0.00008 0.00006 -0.00004 -0.00002 -0.00003 -0.00002 0.00005 -0.00005 0.00004 0.00001 0.00001 -0.00006 0.00006 -0.00018 0.00015 0.00006 0.00001 0.00001 -0.00003 0.00004 -0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00085 0.00106 -0.00246 -0.00272 -0.00045 -0.00030 -0.00044 -0.00029 -0.00001 0.00001 -0.00002 0.00000 0.00036 0.00021 0.00017 0.00001 -0.00029 -0.00027 -0.00009 -0.00006 -0.00013 -0.00015 0.00003 0.00001 0.00005 -0.00010 -0.00010 -0.00026 -0.00232 -0.00235 -0.00231 -0.00216 -0.00219 -0.00215 -0.00005 -0.00003 0.00010 0.00011 0.00006 0.00021 0.00003 0.00018 -0.00019 -0.00024 0.00009 0.00004 0.00020 0.00022 -0.00006 -0.00003 -0.00008 -0.00002 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00005 -0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00005 0.00000 0.00000 0.00000 0.00005 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00009 -0.00006 -0.00003 -0.00003 -0.00002 0.00004 0.00003 -0.00001 -0.00001 0.00004 0.00001 -0.00005 0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00005 -0.00005 0.00000 0.00003 0.00004 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00025 0.00020 -0.00042 -0.00039 -0.00070 -0.00074 -0.00071 -0.00075 0.00004 0.00003 0.00001 0.00000 -0.00005 -0.00001 0.00000 0.00004 0.00003 0.00005 -0.00002 0.00000 0.00006 0.00001 -0.00008 -0.00013 -0.00004 0.00007 0.00010 0.00021 0.00015 0.00011 0.00021 0.00001 -0.00003 0.00006 -0.00002 0.00002 -0.00006 -0.00001 0.00002 -0.00009 0.00000 -0.00011 0.00002 0.00006 -0.00002 0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00003 -0.00005 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00015 -0.00014 -0.00006 0.00002 0.00012 -0.00004 -0.00002 0.00011 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00007 0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00000 0.00004 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00020 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00006 0.00003 0.00000 0.00004 -0.00004 0.00009 -0.00005 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00005 0.00004 -0.00020 0.00017 0.00005 -0.00004 -0.00005 -0.00004 0.00007 0.00002 0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00110 0.00126 -0.00288 -0.00312 -0.00115 -0.00104 -0.00115 -0.00104 0.00003 0.00004 -0.00001 0.00000 0.00031 0.00020 0.00017 0.00005 -0.00026 -0.00021 -0.00011 -0.00006 -0.00007 -0.00013 -0.00006 -0.00012 0.00001 -0.00003 0.00000 -0.00005 -0.00217 -0.00224 -0.00210 -0.00216 -0.00222 -0.00209 -0.00007 -0.00001 0.00004 0.00010 0.00008 0.00012 0.00003 0.00007 -0.00018 -0.00018 0.00007 0.00007 0.00016 0.00021 -0.00006 -0.00001 -0.00006 -0.00001 -0.00006 -0.00001 0.00004 0.00003 -0.00002 -0.00002 0.00004 0.00000 0.00003 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 2.68500 2.69571 2.66450 2.61559 2.72149 2.44882 2.43078 2.79952 2.63300 1.91938 1.91933 2.69960 2.68807 2.65457 2.68125 2.83164 2.66327 2.06575 2.64792 2.06541 2.06833 2.66501 2.65985 2.65989 2.06937 2.66121 2.06737 2.69836 2.69722 2.07153 2.07135 2.09197 2.16805 2.03920 2.07561 2.11017 2.11129 2.06116 2.07447 2.14653 2.06213 2.09183 2.10759 2.08351 2.13689 2.03588 2.11041 2.09366 2.12236 2.06715 2.10863 2.07595 2.09860 2.09910 2.09494 2.08912 2.10702 2.05519 2.11530 1.83494 1.86543 1.95990 1.85349 1.96570 1.97453 2.08344 2.09939 2.10025 2.08468 2.08608 2.11234 2.10603 2.10663 2.07051 2.10635 2.08616 2.09060 2.10589 2.08683 2.09045 2.97053 -0.16043 -1.22035 2.03413 -2.67181 0.46694 0.49600 -2.64844 -3.12120 0.01428 -0.01649 3.11899 0.03975 -3.09888 -3.11196 0.03260 3.12453 -0.02224 -0.00650 3.12991 0.01368 -3.13452 3.13082 -0.01738 0.01222 -3.12280 -3.10527 0.04290 2.37741 -1.83820 0.26392 -0.78852 1.27906 -2.90201 3.10795 -0.02724 -0.03644 3.11155 -0.01565 3.11939 3.13119 -0.01696 -3.04631 0.07957 -0.02153 3.10435 3.04701 -0.08119 0.01887 -3.10933 0.00961 3.13750 -3.11626 0.01163 -0.00428 -3.13919 3.12371 -0.01120 3.14008 0.01222 0.00447 -3.12338 3.14041 -0.00788 -0.00717 3.12773 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.006760 0.002003 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.037945e-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 1 2 3 4 4 5 6 7 8 8 8 9 9 10 10 10 11 12 13 13 14 15 15 17 17 18 18 19 19 20 21 16 16 16 9 15 7 7 11 19 29 30 11 13 12 14 16 12 22 14 23 24 17 18 20 25 21 26 20 21 27 28 1.4208 1.4266 1.41 1.3841 1.4401 1.2959 1.2863 1.4814 1.3933 1.0157 1.0157 1.4286 1.4225 1.4047 1.4189 1.4984 1.4093 1.0932 1.4012 1.093 1.0945 1.4103 1.4075 1.4075 1.0951 1.4082 1.094 1.4279 1.4273 1.0962 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 6 19 19 29 4 4 11 12 12 14 7 7 9 10 10 11 9 9 14 10 10 13 4 4 17 1 1 1 2 2 3 15 15 20 15 15 21 8 8 20 17 17 19 18 18 19 4 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 6 11 11 29 30 30 11 13 13 14 16 16 9 12 12 11 22 22 14 23 23 13 24 24 17 18 18 2 3 10 3 10 10 20 25 25 21 26 26 20 21 21 19 27 27 19 28 28 119.8726 124.2213 116.8369 118.9233 120.9038 120.969 118.0948 118.8567 122.9908 118.1498 119.853 120.7536 119.3788 122.4299 116.65 120.9198 119.9572 121.6028 118.439 120.8163 118.9419 120.2411 120.2692 120.0339 119.6958 120.7343 117.7445 121.195 105.1369 106.8838 112.2962 106.1927 112.6253 113.1304 119.374 120.2858 120.3341 119.4445 119.522 121.0289 120.667 120.7015 118.6306 120.6847 119.5283 119.7823 120.6601 119.5658 119.773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 9 9 5 5 6 6 29 29 30 30 4 4 13 13 4 4 11 11 14 14 16 16 12 12 16 16 12 12 12 14 14 14 7 7 9 9 9 9 23 23 4 4 18 18 4 4 17 17 15 15 25 25 15 15 26 26 8 8 21 21 8 8 20 4 4 4 4 7 7 7 7 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-179.864 178.9765 -0.6402 179.9107 0.7004 0.2542 -178.956 179.9341 -0.4501 -0.4096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 289.1459095999998 AuxInfo=1/0/N:14,20,21,17,18,13,12,10,19,15,11,9,16,1,2,3,8,7,5,6,4/E:(2,3)(4,5)(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:30FFFOO1O1NNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;s4;;s7s9;s10s11;s9;s10s13;s4;s1s2s3s10;s15;s15;s8;s17s19;s18s19;s12;s13;s14;s17;s18;s20;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168879 0.000000 2.174532 2.174561 0.000000 6.311400 6.319814 6.299267 0.000000 6.327933 5.180422 5.164135 4.079941 0.000000 7.113348 6.435958 6.416665 2.471099 2.195162 0.000000 6.081072 5.270271 5.251729 2.827330 1.253789 1.253765 0.000000 9.800974 9.815592 10.701980 5.561167 8.694530 7.067391 7.631790 0.000000 4.987617 4.987871 4.968906 1.363467 3.576518 2.744258 2.449450 6.310393 0.000000 2.392302 2.391789 2.377604 4.153142 4.105757 4.721091 3.709723 8.330250 2.789836 0.000000 4.808021 4.310169 4.291323 2.401705 2.305929 2.305923 1.421927 7.302623 1.395041 2.416182 0.000000 3.679611 2.999632 2.982673 3.669230 2.711210 3.563255 2.429697 8.253151 2.416154 1.394972 1.395001 0.000000 4.130245 4.647553 4.630881 2.375960 4.721920 4.137937 3.722582 6.411072 1.394873 2.415881 2.416098 2.789750 0.000000 2.735520 3.467242 3.453600 3.652399 4.932558 4.949923 4.211799 7.475821 2.416093 1.394813 2.789964 2.416079 1.394851 0.000000 6.930520 6.941580 7.246798 1.383673 5.053137 3.352204 3.836330 4.177494 2.349911 4.943299 3.437997 4.612717 2.946572 4.259038 0.000000 1.366025 1.365812 1.364869 5.644522 5.042278 6.047242 4.929787 9.569745 4.281243 1.491407 3.782396 2.500700 3.781338 2.499392 6.397713 0.000000 6.856907 6.590206 7.306370 2.386902 5.074385 3.696924 4.006168 3.705214 2.844972 4.956790 3.629378 4.627152 3.354667 4.414981 1.383754 6.305657 0.000000 7.921777 8.166401 8.359168 2.386615 6.299375 4.416332 5.063404 3.705111 3.496060 6.084237 4.697677 5.870796 3.843971 5.212835 1.383682 7.526917 2.416053 0.000000 8.714590 8.728277 9.470614 4.150738 7.401781 5.742165 6.296262 1.410429 4.933393 7.093138 5.950641 6.956830 5.123998 6.264385 2.767065 8.401070 2.415825 2.416121 0.000000 7.813998 7.583868 8.490837 3.658677 6.361164 4.959080 5.346330 2.429552 4.189079 6.130595 5.003355 5.920443 4.481292 5.486366 2.396504 7.394398 1.394896 2.789876 1.394678 0.000000 8.763211 8.987339 9.411946 3.658350 7.375335 5.516163 6.178230 2.429367 4.655716 7.073232 5.824765 6.935824 4.858289 6.146561 2.396295 8.459801 2.789667 1.394817 1.395060 2.416007 0.000000 4.019509 2.851984 2.838240 4.569068 2.427568 3.925577 2.678291 9.114034 3.412783 2.137623 2.172996 1.087670 3.877090 3.390256 5.528665 2.678844 5.452764 6.822833 7.838104 6.727845 7.879115 0.000000 4.743812 5.535685 5.515239 2.627529 5.694046 4.816003 4.611034 5.917896 2.165331 3.393793 3.407666 3.876402 1.086820 2.143780 2.848605 4.642016 3.414141 3.384882 4.694388 4.317912 4.294676 4.963577 0.000000 2.388167 3.717623 3.706890 4.516718 5.999190 6.011541 5.298198 7.802349 3.393260 2.165806 3.876310 3.407836 2.142860 1.086488 4.968159 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4.962083 2.468616 4.311837 0.000000 10.522757 10.665544 11.452790 6.129981 9.478449 7.738493 8.374100 1.011334 6.972116 9.082561 8.044715 9.036534 7.031869 8.147901 4.764639 10.343242 4.517945 4.022406 2.107168 3.342834 2.634858 9.932709 6.430506 8.425542 5.451802 4.725139 3.677644 2.443793 0.000000 9.966381 9.843883 10.918826 6.130452 8.930243 7.460523 7.948696 1.011455 6.754504 8.571865 7.633855 8.497216 6.848314 7.799129 4.765023 9.733729 4.022899 4.518148 2.107155 2.635314 3.342857 9.299234 6.442073 8.113631 4.706800 5.464192 2.444390 3.677493 1.751210 0.000000 0.5352424 0.1572074 0.1356520 -18.79467 -14.22107 -14.01326 -10.16416 -10.01625 -9.99066 -9.96796 -9.96516 -9.96123 -9.95778 -9.95680 -9.94826 -9.91636 -9.91499 -9.91200 -9.91181 -1.23540 -1.14998 -1.14141 -1.13805 -1.03373 -0.97766 -0.85527 -0.84965 -0.79251 -0.78286 -0.74966 -0.69996 -0.69252 -0.67875 -0.65216 -0.61118 -0.58842 -0.58348 -0.56628 -0.54224 -0.54096 -0.52561 -0.52342 -0.49975 -0.49071 -0.48594 -0.48362 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-14.7229 -6030.9250 -1902.2312 -581.4686 -525.9304 71.5684 71.0426 -44.2488 36.4666 -24.5779 -1406.4696 -1130.8164 -372.0614 -81.3097 56.3150 -31.8652 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 0 289.1459095999998 AuxInfo=1/0/N:14,20,21,17,18,13,12,10,19,15,11,9,16,1,2,3,8,7,5,6,4/E:(2,3)(4,5)(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:30FFFOO1O1NNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;s4;;s7s9;s10s11;s9;s10s13;s4;s1s2s3s10;s15;s15;s8;s17s19;s18s19;s12;s13;s14;s17;s18;s20;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261018 0.000000 2.273846 2.268301 0.000000 6.418237 6.384280 6.422388 0.000000 6.276940 5.769884 4.846752 4.102295 0.000000 6.984807 6.944581 6.181471 2.692494 2.282292 0.000000 6.015659 5.779146 5.030549 2.891630 1.295878 1.286326 0.000000 10.343690 10.362417 11.220517 5.657154 9.664997 8.114320 8.521481 0.000000 5.059914 5.044914 5.082056 1.384102 3.646768 2.927388 2.550494 6.526599 0.000000 2.424693 2.434136 2.427610 4.228370 4.150247 4.774963 3.762605 8.792918 2.845189 0.000000 4.771520 4.621551 4.195170 2.421787 2.367932 2.385859 1.481386 7.903146 1.428556 2.436522 0.000000 3.616009 3.416514 2.791842 3.717036 2.757903 3.582577 2.460399 8.923145 2.469002 1.404740 1.409320 0.000000 4.259922 4.408206 4.865733 2.466422 4.787569 4.318094 3.827158 6.367549 1.422467 2.445576 2.445724 2.824455 0.000000 2.903858 3.139836 3.725146 3.736907 4.989450 5.066678 4.294512 7.593724 2.455399 1.418857 2.814828 2.443504 1.401216 0.000000 7.125144 7.115097 7.473739 1.440087 5.504545 4.039977 4.322685 4.221315 2.444409 5.125025 3.740601 4.905771 2.883198 4.280795 0.000000 1.420760 1.426580 1.410024 5.726216 5.093489 6.080927 4.982503 10.089694 4.343152 1.498403 3.815411 2.524112 3.809016 2.518797 6.586060 0.000000 7.467198 7.126533 7.876951 2.477623 6.132912 5.023986 5.104724 3.736913 3.166511 5.502841 4.427808 5.440685 3.290921 4.565784 1.410288 6.873660 0.000000 7.908993 8.207038 8.420426 2.437667 6.461885 4.659126 5.204727 3.737183 3.477312 6.101603 4.734806 5.910611 3.818255 5.192050 1.407532 7.546188 2.454863 0.000000 9.193594 9.204832 9.942883 4.264235 8.284675 6.749058 7.132440 1.393318 5.154957 7.519383 6.521162 7.573250 5.096870 6.384104 2.828001 8.865594 2.464016 2.463789 0.000000 8.511497 8.225729 9.129893 3.755810 7.526765 6.304805 6.483269 2.451485 4.496273 6.727845 5.809239 6.789516 4.420988 5.649964 2.432575 8.042383 1.407536 2.829941 1.427910 0.000000 8.904212 9.179993 9.604752 3.730186 7.797539 6.018046 6.562741 2.451370 4.721697 7.227881 6.047638 7.173142 4.828577 6.169489 2.431675 8.626512 2.830420 1.408238 1.427297 2.455445 0.000000 3.952996 3.620761 2.466510 4.575965 2.409759 3.830305 2.619785 9.940455 3.446382 2.185786 2.156038 1.093152 3.917255 3.446103 5.855209 2.766932 6.401016 6.850346 8.577953 7.775835 8.151086 0.000000 4.941258 5.169330 5.840967 2.712848 5.754369 5.016306 4.716151 5.448153 2.173185 3.437949 3.435575 3.917421 1.092974 2.168095 2.546217 4.685273 2.797180 3.312750 4.254116 3.677667 4.086075 5.010165 0.000000 2.663401 3.119042 4.085642 4.625490 6.057476 6.139054 5.388468 7.754433 3.443706 2.183040 3.909145 3.434793 2.163536 1.094512 4.929899 2.725816 5.068015 5.741667 6.662421 5.964949 6.549674 4.354692 2.493957 0.000000 7.151837 6.502903 7.399304 2.715659 5.726179 5.013063 4.863364 4.624648 3.093699 5.115092 4.159059 5.044577 3.220145 4.312662 2.178481 6.415829 1.095071 3.444407 3.457451 2.176518 3.925234 5.949239 2.964374 4.847614 0.000000 7.934869 8.448536 8.377807 2.638340 6.321562 4.333884 5.034702 4.631152 3.622766 6.187679 4.705712 5.892350 4.110603 5.410306 2.166917 7.623230 3.438597 1.094004 3.460909 3.923631 2.183636 6.763087 3.778789 6.019980 4.336687 0.000000 8.981234 8.492612 9.617757 4.641173 8.162602 7.138551 7.214579 2.694443 5.258722 7.259548 6.511903 7.396450 5.079217 6.179969 3.425186 8.486425 2.168809 3.926074 2.189880 1.096208 3.451675 8.365139 4.342779 6.400810 2.500902 5.019648 0.000000 9.631652 10.079623 10.405493 4.604308 8.602683 6.685040 7.341358 2.694291 5.597978 8.066825 6.886210 8.013033 5.698904 7.005302 3.423945 9.449017 3.926482 2.169765 2.189148 3.451645 1.096113 8.976651 4.946996 7.344110 5.021201 2.513085 4.362710 0.000000 10.943192 11.119526 11.876739 6.234295 10.290580 8.596966 9.103214 1.015694 7.149925 9.456241 8.526932 9.574641 7.011745 8.248134 4.822392 10.762349 4.562805 4.067471 2.103959 3.375686 2.667574 10.591835 6.080880 8.396996 5.519485 4.793869 3.707131 2.477901 0.000000 10.720685 10.577696 11.609201 6.245738 10.146978 8.741862 9.063205 1.015664 7.046915 9.191932 8.409280 9.375042 6.819525 7.980999 4.823259 10.437798 4.067584 4.563278 2.104590 2.668345 3.375783 10.390631 5.894310 8.083459 4.785328 5.524986 2.478760 3.706991 1.742078 0.000000 0.5031184 0.1455492 0.1206426 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= 219 219 219 219 219 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= 55083 LenC2= 8633 LenP2D= 27985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.57D-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= 219 219 219 219 219 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1133.61424852263 -1133.71796871597 -0.103720193346 -1131.49392929659 2.224039419385 -1133.85497072027 -2.361041423680 -1132.86844761611 0.986523104155 -1134.02735555758 -1.158907941471 -1134.03974758377 -0.012392026188 -1134.05863780962 -0.018890225851 -1134.06760305694 -0.008965247318 -1134.06819323268 -0.000590175739 -1134.06822676234 -0.000033529657 -1134.06823461676 -0.000007854421 -1134.06813572050 0.000098896260 -1134.06813475529 0.000000965205 -1134.06813618600 -0.000001430707 -1134.06813633757 -0.000000151569 -1134.06813646974 -0.000000132170 -1134.06813648748 -0.000000017743 -1134.06813648800 -0.000000000513 -1134.06813648805 -0.000000000054 -1134.06813648807 -0.000000000015 -1134.06813649 21 1.130641489039e+03 -5.960165884349e+03 2.046620227115e+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. 2.12060230e+00 -2.18447391e+00 -1.87264787e-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 9 9 9 8 8 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 0.002233445 -0.039256432 -0.015571835 -0.003351641 0.004497238 0.045496275 -0.030826679 0.027845365 -0.020905941 -0.003501126 0.019013731 -0.023933661 -0.043788933 0.022596831 0.026206366 0.042287258 0.020804839 -0.008580743 0.004603742 0.002937935 -0.001631099 -0.010238252 0.005545254 -0.004866791 0.009678038 -0.008056255 -0.004281674 -0.001113738 -0.001308441 0.002304563 -0.015229882 -0.013514418 -0.002985391 -0.016183469 -0.000886285 0.004556176 -0.007238438 -0.014441926 -0.001555083 0.008044315 -0.010494998 -0.007536219 -0.000446769 -0.004963094 -0.001565026 0.019582367 0.005842774 -0.005873655 0.002654798 -0.005574051 0.020558264 0.010916621 -0.000247046 -0.013381860 0.032610597 -0.019371857 0.015775799 -0.011711915 0.002213511 0.011646637 0.002998991 0.004243666 -0.015812622 0.001451419 0.007828360 0.002010075 0.006022935 0.000563813 -0.001120279 -0.003149119 -0.004274649 -0.000937442 -0.006158092 0.002280890 0.001103478 -0.002310181 0.002395041 -0.005013280 0.001032146 -0.001642618 0.005687771 0.005112863 -0.001444605 -0.002625721 0.003671674 -0.001486104 0.000173534 0.002347025 -0.001646468 0.002659383 0.045496275 0.014057659 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1134.10054118737 -1134.10057105859 -0.000029871218 -1134.10057096005 0.000000098536 -1134.10057116797 -0.000000207917 -1134.10057114924 0.000000018730 -1134.10057124687 -0.000000097627 -1134.10057125117 -0.000000004300 -1134.10057125120 -0.000000000037 -1134.10057125122 -0.000000000013 -1134.10057125 9 1.129063939533e+03 -5.857425877444e+03 1.996397533927e+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. (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 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 -24.313884 -24.308981 -24.304536 -18.834578 -18.802784 -18.800143 -14.214756 -14.029000 -10.160837 -10.022622 -9.991351 -9.977480 -9.975378 -9.963977 -9.958944 -9.958714 -9.948596 -9.932162 -9.929333 -9.926292 -9.925019 -1.193985 -1.121037 -1.111899 -1.111759 -1.019301 -0.955221 -0.862915 -0.838513 -0.789607 -0.766331 -0.740539 -0.702007 -0.692234 -0.664577 -0.648620 -0.605616 -0.587006 -0.573764 -0.563211 -0.526745 -0.524300 -0.520325 -0.513763 -0.498644 -0.495619 -0.480400 -0.473873 -0.462010 -0.441376 -0.431331 -0.427926 -0.421854 -0.413378 -0.401064 -0.395749 -0.393851 -0.388422 -0.385375 -0.374326 -0.367565 -0.365700 -0.363809 -0.350273 -0.348589 -0.340008 -0.339460 -0.320320 -0.288674 -0.279025 -0.267452 -0.255081 -0.250454 -0.243088 -0.235006 -0.192564 -0.138636 -0.086865 -0.072589 -0.057626 -0.039942 0.017154 0.027298 0.032416 0.036652 0.043124 0.061976 0.079381 0.086579 0.092036 0.094543 0.098516 0.121686 0.126715 0.134942 0.140108 0.141323 0.146376 0.153182 0.159737 0.169920 0.196801 0.201596 0.211644 0.214459 0.223566 0.230940 0.243177 0.259480 0.262681 0.269701 0.274777 0.281203 0.287038 0.290697 0.302159 0.311309 0.314441 0.317599 0.325228 0.333767 0.340833 0.346481 0.350992 0.354736 0.360904 0.366462 0.372021 0.377315 0.378739 0.386843 0.393059 0.405602 0.411180 0.415378 0.417891 0.432382 0.437319 0.450856 0.458762 0.475392 0.490923 0.495717 0.506010 0.514018 0.526014 0.552696 0.558460 0.582804 0.585802 0.602762 0.612282 0.620731 0.629259 0.634098 0.638943 0.655715 0.666449 0.700453 0.713980 0.719888 0.736313 0.752398 0.758680 0.763255 0.770153 0.785964 0.791155 0.822439 0.869282 0.875827 0.877400 0.889515 0.907246 0.922416 0.927104 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H 1S 2S 23 H 1S 2S 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|23 H 1S|2S|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 1.13103 0.86124 1.03046 0.91449 1.41063 1.22951 1.26749 0.49869 0.39889 0.42410 1.13104 0.86124 1.03134 0.91392 1.39861 1.35131 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1.17437 0.81406 0.76433 0.34069 0.78447 0.82671 0.94063 0.00558 0.12135 -0.08661 1.17488 0.81371 0.81436 0.35761 0.87435 0.71807 0.69214 0.10844 0.10575 0.08002 1.17436 0.81409 0.75177 0.52957 0.90247 0.81711 0.90368 0.12170 0.18967 0.12923 1.17438 0.81409 0.75336 0.54710 0.88005 0.82151 0.91730 0.06444 0.19894 0.17940 1.17444 0.81413 0.76964 0.31458 0.82912 0.79979 0.92590 -0.03166 0.09293 -0.19554 1.17432 0.81417 0.74470 0.54016 0.88052 0.84610 0.90484 0.11887 0.24435 0.12383 1.17432 0.81418 0.74539 0.53705 0.89992 0.83741 0.89402 0.18697 0.21008 0.08655 0.50194 0.18515 0.50859 0.20490 0.51066 0.22297 0.51216 0.22800 0.51069 0.22773 0.51395 0.25904 0.51389 0.25918 0.49443 0.19364 0.49455 0.19378 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 F F F O O 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 -0.166540 -0.164931 -0.159284 -0.250653 -0.203899 -0.168396 0.009600 -0.694855 0.222946 0.329692 0.271191 -0.480319 -0.299835 -0.329252 0.314420 0.260678 -0.333666 -0.350572 0.506664 -0.391859 -0.385890 0.312914 0.286519 0.266365 0.259842 0.261581 0.227011 0.226936 0.311922 0.311672 0.00000 3.13791168e+00 -2.36115153e+00 1.82194267e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.9758 -6.0014 0.4631 9.9922 -101.3891 -134.8212 -113.7810 -17.3538 2.9702 -3.4989 15.2747 -18.1575 2.8828 -17.3538 2.9702 -3.4989 323.6224 -88.1019 16.3521 42.1192 -75.9260 3.2874 31.7712 -5.4216 12.2580 -13.5158 -6448.1248 -2273.1042 -446.3416 -549.3776 -171.5946 273.6708 70.2234 -152.8738 53.6162 -1525.1927 -1249.3746 -401.5227 -88.0041 7.2514 18.7943 0 -1134.1005713 5.83E-9 1.321E-5 11.3563381,-13.4996212,2.1432832,-12.9021122,2.2082541,-2.6013604 C01 [X(C13H9F3N2O3)] 3.1379117 -2.3611515 0.1821943 @ 0.000001284 -0.000024009 -0.000025898 -0.000006884 -0.000004027 -0.000024423 0.000019984 -0.000018819 0.000004537 -0.000023525 0.000014944 0.000002339 0.000005756 -0.000012937 -0.000003112 -0.000007755 -0.000006079 0.000015526 -0.000006939 0.000043838 0.000000499 0.000007114 -0.000003285 0.000000989 0.000005752 -0.000012514 -0.000001769 0.000014265 -0.000013818 -0.000040516 0.000004399 -0.000019336 0.000006929 -0.000004284 0.000009346 0.000016817 0.000012911 0.000008573 -0.000001642 0.000005748 -0.000001276 0.000005839 0.000020849 -0.000017674 0.000020032 -0.000032102 0.000029888 0.000040083 -0.000020693 0.000011668 -0.000004969 -0.000001839 0.000004318 -0.000004913 -0.000006200 0.000001717 0.000008711 0.000012400 -0.000006422 0.000000115 0.000005797 0.000003971 -0.000002542 -0.000001880 -0.000002574 -0.000009446 -0.000000930 -0.000000195 -0.000006956 -0.000004521 0.000003306 -0.000013644 0.000002599 -0.000005393 0.000003645 0.000000502 0.000007134 0.000005754 -0.000002434 -0.000002578 0.000001232 0.000002327 0.000006492 0.000003300 0.000000161 0.000005236 0.000001723 -0.000001858 0.000000505 0.000001761 289.1459095999998 AuxInfo=1/0/N:14,20,21,17,18,13,12,10,19,15,11,9,16,1,2,3,8,7,5,6,4/E:(2,3)(4,5)(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:30FFFOO1O1NNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;s4;;s7s9;s10s11;s9;s10s13;s4;s1s2s3s10;s15;s15;s8;s17s19;s18s19;s12;s13;s14;s17;s18;s20;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000146906 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H9F3N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.1459095999998 0 1 AuxInfo=1/0/N:14,20,21,17,18,13,12,10,19,15,11,9,16,1,2,3,8,7,5,6,4/E:(2,3)(4,5)(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:30FFFOO1O1NNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;s4;;s7s9;s10s11;s9;s10s13;s4;s1s2s3s10;s15;s15;s8;s17s19;s18s19;s12;s13;s14;s17;s18;s20;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11451.inp" -scrdir="/scratch/" chk=000146906-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 000146906 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 19 19 19 16 16 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 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 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| 0.000142 0.000044 0.151752 0.031411 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.021731e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1597.8638480265 228 540 228 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 0 289.1459095999998 AuxInfo=1/0/N:14,20,21,17,18,13,12,10,19,15,11,9,16,1,2,3,8,7,5,6,4/E:(2,3)(4,5)(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:30FFFOO1O1NNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;s4;;s7s9;s10s11;s9;s10s13;s4;s1s2s3s10;s15;s15;s8;s17s19;s18s19;s12;s13;s14;s17;s18;s20;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261018 0.000000 2.273847 2.268302 0.000000 6.418237 6.384279 6.422388 0.000000 6.276940 5.769884 4.846751 4.102294 0.000000 6.984808 6.944581 6.181472 2.692495 2.282292 0.000000 6.015659 5.779146 5.030549 2.891631 1.295878 1.286326 0.000000 10.343690 10.362417 11.220518 5.657154 9.664997 8.114321 8.521482 0.000000 5.059914 5.044913 5.082056 1.384102 3.646768 2.927388 2.550494 6.526600 0.000000 2.424694 2.434135 2.427611 4.228369 4.150246 4.774963 3.762604 8.792917 2.845188 0.000000 4.771520 4.621550 4.195170 2.421786 2.367932 2.385860 1.481386 7.903145 1.428555 2.436522 0.000000 3.616009 3.416513 2.791842 3.717036 2.757903 3.582578 2.460399 8.923145 2.469002 1.404739 1.409320 0.000000 4.259922 4.408205 4.865733 2.466422 4.787568 4.318094 3.827158 6.367549 1.422467 2.445575 2.445723 2.824454 0.000000 2.903858 3.139835 3.725146 3.736907 4.989449 5.066678 4.294512 7.593725 2.455399 1.418857 2.814827 2.443503 1.401216 0.000000 7.125144 7.115097 7.473740 1.440087 5.504545 4.039977 4.322686 4.221315 2.444409 5.125024 3.740600 4.905771 2.883198 4.280795 0.000000 1.420760 1.426579 1.410025 5.726215 5.093489 6.080928 4.982503 10.089694 4.343152 1.498404 3.815411 2.524112 3.809016 2.518797 6.586060 0.000000 7.467198 7.126533 7.876952 2.477623 6.132912 5.023986 5.104725 3.736913 3.166511 5.502840 4.427808 5.440685 3.290921 4.565784 1.410288 6.873660 0.000000 7.908993 8.207038 8.420426 2.437668 6.461885 4.659126 5.204727 3.737183 3.477312 6.101603 4.734805 5.910611 3.818255 5.192051 1.407532 7.546188 2.454863 0.000000 9.193594 9.204832 9.942884 4.264235 8.284675 6.749059 7.132440 1.393318 5.154958 7.519383 6.521162 7.573250 5.096871 6.384105 2.828001 8.865594 2.464017 2.463789 0.000000 8.511496 8.225728 9.129893 3.755809 7.526764 6.304805 6.483269 2.451485 4.496272 6.727845 5.809238 6.789515 4.420988 5.649964 2.432575 8.042383 1.407536 2.829941 1.427910 0.000000 8.904213 9.179993 9.604752 3.730186 7.797540 6.018046 6.562742 2.451369 4.721697 7.227880 6.047637 7.173142 4.828577 6.169490 2.431675 8.626512 2.830420 1.408238 1.427297 2.455445 0.000000 3.952996 3.620760 2.466509 4.575965 2.409759 3.830305 2.619785 9.940455 3.446382 2.185786 2.156039 1.093152 3.917254 3.446102 5.855209 2.766932 6.401016 6.850346 8.577954 7.775835 8.151087 0.000000 4.941258 5.169330 5.840968 2.712847 5.754368 5.016306 4.716151 5.448154 2.173185 3.437948 3.435574 3.917421 1.092974 2.168095 2.546218 4.685273 2.797180 3.312751 4.254116 3.677667 4.086075 5.010165 0.000000 2.663400 3.119041 4.085642 4.625490 6.057476 6.139054 5.388468 7.754433 3.443706 2.183039 3.909144 3.434793 2.163536 1.094513 4.929899 2.725815 5.068015 5.741667 6.662421 5.964949 6.549675 4.354691 2.493957 0.000000 7.151838 6.502903 7.399304 2.715659 5.726179 5.013063 4.863365 4.624648 3.093699 5.115092 4.159059 5.044577 3.220145 4.312662 2.178481 6.415829 1.095070 3.444407 3.457451 2.176517 3.925234 5.949240 2.964374 4.847614 0.000000 7.934869 8.448535 8.377808 2.638340 6.321561 4.333884 5.034702 4.631152 3.622766 6.187679 4.705711 5.892350 4.110603 5.410306 2.166917 7.623230 3.438596 1.094004 3.460910 3.923631 2.183636 6.763087 3.778790 6.019980 4.336686 0.000000 8.981233 8.492612 9.617757 4.641172 8.162602 7.138551 7.214579 2.694443 5.258722 7.259547 6.511902 7.396450 5.079217 6.179969 3.425186 8.486424 2.168809 3.926073 2.189880 1.096208 3.451675 8.365139 4.342779 6.400810 2.500901 5.019647 0.000000 9.631653 10.079622 10.405494 4.604309 8.602683 6.685040 7.341359 2.694290 5.597978 8.066825 6.886209 8.013034 5.698905 7.005303 3.423946 9.449017 3.926482 2.169765 2.189148 3.451645 1.096112 8.976651 4.946996 7.344111 5.021201 2.513085 4.362709 0.000000 10.943191 11.119525 11.876739 6.234294 10.290580 8.596966 9.103214 1.015693 7.149925 9.456240 8.526930 9.574640 7.011745 8.248134 4.822391 10.762349 4.562805 4.067470 2.103958 3.375686 2.667573 10.591834 6.080880 8.396996 5.519484 4.793869 3.707131 2.477900 0.000000 10.720684 10.577696 11.609202 6.245738 10.146978 8.741863 9.063205 1.015664 7.046915 9.191932 8.409279 9.375042 6.819526 7.981000 4.823259 10.437797 4.067585 4.563277 2.104590 2.668345 3.375783 10.390631 5.894310 8.083459 4.785328 5.524986 2.478760 3.706990 1.742078 0.000000 C13H9F3N2O3 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 0 289.1459095999998 AuxInfo=1/0/N:14,20,21,17,18,13,12,10,19,15,11,9,16,1,2,3,8,7,5,6,4/E:(2,3)(4,5)(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:30FFFOO1O1NNC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;s4;;s7s9;s10s11;s9;s10s13;s4;s1s2s3s10;s15;s15;s8;s17s19;s18s19;s12;s13;s14;s17;s18;s20;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5031185 0.1455491 0.1206426 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= 55083 LenC2= 8633 LenP2D= 27985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.57D-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= 218 219 219 219 219 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1133.63437801381 -1133.72471033688 -0.090332323071 -1127.80788477305 5.916825563829 -1133.70190729486 -5.894022521808 -1132.61461330538 1.087293989480 -1134.07671994672 -1.462106641339 -1134.08499183484 -0.008271888127 -1134.08901366617 -0.004021831329 -1134.09962608074 -0.010612414571 -1134.10048437822 -0.000858297475 -1134.10054902308 -0.000064644860 -1134.10055718276 -0.000008159678 -1134.10063712668 -0.000079943925 -1134.10063687471 0.000000251970 -1134.10063758147 -0.000000706758 -1134.10063774928 -0.000000167807 -1134.10063778557 -0.000000036292 -1134.10063778716 -0.000000001588 -1134.10063778868 -0.000000001526 -1134.10063778874 -0.000000000063 -1134.10063778876 -0.000000000012 -1134.10063779 21 1.129063638616e+03 -5.857425464736e+03 1.996397340305e+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=346788211. 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= 7.47D+02 1.14D+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= 9.05D+02 1.30D+01. 90 vectors produced by pass 2 Test12= 1.24D-14 1.08D-09 XBig12= 1.59D+00 1.45D-01. 90 vectors produced by pass 3 Test12= 1.24D-14 1.08D-09 XBig12= 2.16D-03 4.44D-03. 81 vectors produced by pass 4 Test12= 1.24D-14 1.08D-09 XBig12= 6.51D-07 6.87D-05. 21 vectors produced by pass 5 Test12= 1.24D-14 1.08D-09 XBig12= 7.99D-11 1.42D-06. 3 vectors produced by pass 6 Test12= 1.24D-14 1.08D-09 XBig12= 3.23D-14 3.25D-08. 1 vectors produced by pass 7 Test12= 1.24D-14 1.08D-09 XBig12= 1.04D-16 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 466 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.402 -25.007 166.756 -14.075 -6.873 112.865 511.543 -49.344 345.706 -66.680 -21.990 234.710 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2128.700S 2017-07-20T13:08:53.000+02:00 -24.31388 -24.30898 -24.30454 -18.83457 -18.80279 -18.80015 -14.21476 -14.02900 -10.16083 -10.02262 -9.99135 -9.97749 -9.97538 -9.96399 -9.95895 -9.95872 -9.94860 -9.93217 -9.92934 -9.92630 -9.92502 -1.19398 -1.12103 -1.11190 -1.11176 -1.01930 -0.95522 -0.86292 -0.83852 -0.78962 -0.76633 -0.74054 -0.70201 -0.69223 -0.66458 -0.64862 -0.60562 -0.58701 -0.57377 -0.56321 -0.52674 -0.52431 -0.52032 -0.51376 -0.49865 -0.49562 -0.48040 -0.47387 -0.46201 -0.44138 -0.43133 -0.42793 -0.42186 -0.41338 -0.40106 -0.39575 -0.39385 -0.38842 -0.38538 -0.37433 -0.36756 -0.36570 -0.36381 -0.35027 -0.34859 -0.34001 -0.33946 -0.32032 -0.28868 -0.27902 -0.26745 -0.25508 -0.25046 -0.24309 -0.23501 -0.19256 -0.13864 -0.08686 -0.07259 -0.05763 -0.03994 0.01715 0.02730 0.03242 0.03665 0.04312 0.06196 0.07938 0.08658 0.09203 0.09454 0.09851 0.12168 0.12671 0.13494 0.14010 0.14131 0.14637 0.15317 0.15973 0.16991 0.19680 0.20159 0.21163 0.21445 0.22356 0.23096 0.24317 0.25945 0.26268 0.26971 0.27480 0.28120 0.28702 0.29069 0.30217 0.31131 0.31442 0.31757 0.32521 0.33377 0.34083 0.34646 0.35096 0.35474 0.36087 0.36642 0.37200 0.37729 0.37872 0.38685 0.39305 0.40558 0.41117 0.41537 0.41789 0.43238 0.43732 0.45085 0.45873 0.47539 0.49093 0.49572 0.50603 0.51402 0.52605 0.55269 0.55847 0.58280 0.58578 0.60276 0.61225 0.62074 0.62924 0.63406 0.63891 0.65572 0.66642 0.70047 0.71396 0.71986 0.73631 0.75240 0.75869 0.76325 0.77015 0.78596 0.79115 0.82244 0.86929 0.87583 0.87741 0.88952 0.90725 0.92242 0.92711 0.93636 0.94855 0.95323 0.96393 0.99299 1.00563 1.01217 1.02780 1.04664 1.07935 1.08468 1.08909 1.12248 1.14289 1.15046 1.17011 1.18060 1.20104 1.24712 1.30117 1.32178 1.37054 1.39061 1.42991 1.44924 1.56401 1.70840 1.78093 1.80606 1.85025 2.17528 22.18537 22.27629 22.38716 22.49892 22.51310 22.55262 22.55615 22.60228 22.62425 22.66353 22.68595 22.73920 22.74986 31.33306 31.47278 41.45018 41.53717 41.55508 52.89759 52.92804 53.05436 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 F F F O O 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 -0.166553 -0.164931 -0.159283 -0.250650 -0.203894 -0.168399 0.009606 -0.694794 0.222976 0.329468 0.271220 -0.480377 -0.299819 -0.329062 0.314440 0.260795 -0.333572 -0.350707 0.506559 -0.391725 -0.385956 0.312881 0.286505 0.266308 0.259848 0.261604 0.226990 0.226927 0.311920 0.311673 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 F F F O O O N N C C C C C C C C C C C C C -0.166553 -0.164931 -0.159283 -0.250650 -0.203894 -0.168399 0.009606 -0.071200 0.222976 0.329468 0.271220 -0.167496 -0.013314 -0.062754 0.314440 0.260795 -0.073724 -0.089103 0.506559 -0.164735 -0.159028 0.00000 3.28339188e+00 -2.15607029e+00 -1.63628715e-01 2.69402426e+02 -2.50070179e+01 1.66755897e+02 -1.40748729e+01 -6.87323660e+00 1.12864921e+02 -0.0008 -0.0006 -0.0005 0.8445 3.9694 6.3411 9.2665 22.6383 34.5077 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 7.5985 22.5505 34.4903 38.8436 46.8760 81.5833 121.8436 132.3400 145.2110 176.7980 221.0739 250.8772 287.1021 321.4071 332.3601 365.1558 371.1300 374.7287 386.7539 392.9234 411.4658 415.0253 423.9378 473.3067 488.7866 504.2232 524.6986 562.7997 590.1347 621.3220 635.1379 652.9167 673.7488 691.5156 710.4562 737.3323 745.4218 793.1431 805.5907 824.6378 827.8479 835.6292 871.0971 930.6629 935.7927 947.4694 969.2904 983.8895 995.0599 1017.3807 1030.8884 1037.0934 1066.0271 1123.8847 1147.2278 1164.5550 1184.0965 1201.8181 1242.1295 1250.0587 1294.8349 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