Gaussian 09 GINC-KIMIK2030 CBGUSER 000137421 EM64L-G09RevD.01 11-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 355.04320959999984 0 1 AuxInfo=1/0/N:21,20,19,18,14,13,12,11,9,17,10,16,15,1,2,3,4,8,6,7,5/E:(15,16,17)(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:28BrFFFOO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s6s7;;s8s9;s5;s10s11;s9;s11s13;s2s3s4s9;s5;s1s16;s16;s17;s18;s19s20;s12;s13;s14;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12813.inp" -scrdir="/scratch/" chk=000137421.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 000137421 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 79 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 6 7 8 9 9 9 10 11 11 12 13 13 14 16 16 17 18 18 19 19 20 20 21 17 15 15 15 11 16 8 8 10 10 13 15 12 12 14 22 14 23 24 17 18 19 20 25 21 26 21 27 28 1.8952 1.3647 1.3646 1.3636 1.3612 1.3847 1.2536 1.2536 1.4223 1.3949 1.3948 1.4948 1.3949 1.3949 1.3949 1.0876 1.3948 1.0864 1.0865 1.3839 1.3847 1.395 1.3949 1.0862 1.3948 1.087 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 7 10 10 13 8 8 9 5 5 12 10 10 11 9 9 14 11 11 13 2 2 2 3 3 4 5 5 17 1 1 16 16 16 20 17 17 21 18 18 21 19 19 20 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 7 10 10 13 15 15 9 12 12 12 14 14 11 22 22 14 23 23 13 24 24 3 4 9 4 9 9 17 18 18 16 19 19 20 25 25 21 26 26 21 27 27 20 28 28 117.6924 122.2209 118.8905 118.8886 120.0084 121.3394 118.6522 120.9565 119.0443 119.9992 120.0246 119.9768 119.9987 119.9949 121.9097 118.0955 119.9914 121.2785 118.7297 120.0075 121.6603 118.3228 105.2487 105.6973 113.5057 105.702 113.4627 112.4975 120.6839 117.7766 121.5395 121.9416 118.8281 119.2303 119.2183 121.6474 119.1301 120.0089 121.0227 118.9684 120.0078 120.0068 119.9852 119.9952 120.0134 119.9914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 11 11 6 6 7 7 13 13 15 15 10 10 15 15 10 10 10 13 13 13 8 8 9 9 5 5 14 14 5 5 12 12 9 9 23 23 5 5 18 18 5 5 17 17 1 1 16 16 16 16 25 25 17 17 26 26 18 18 27 27 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 11 11 16 16 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 12 14 17 18 9 12 9 12 8 12 8 12 14 23 14 23 2 3 4 2 3 4 11 22 11 22 10 22 10 22 13 24 13 24 11 24 11 24 1 19 1 19 20 25 20 25 21 26 21 26 21 27 21 27 20 28 20 28 19 28 19 28 -135.0127 45.0053 -120.0033 59.987 179.99 0.0002 -0.0301 179.98 -179.9838 0.0059 0.0153 -179.995 -0.0004 179.7527 -179.9996 -0.2465 -179.9983 -59.9032 60.0367 0.0008 120.0959 -119.9642 179.9849 -0.0366 -0.0051 179.9734 -179.9832 0.0374 -0.0012 -179.9805 179.9887 1.126 0.0067 -178.8561 -0.0058 178.8945 -179.7652 -0.8649 -0.0043 179.9897 -179.9942 -0.0003 -179.9954 0.7579 -0.0052 -179.2519 -179.9959 -0.0125 0.01 179.9933 0.0009 -179.827 179.2668 -0.5611 -0.0142 179.9546 -179.9979 -0.0291 0.0087 -179.9601 179.8367 -0.1321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 9730 NPrTT= 50850 LenC2= 8335 LenP2D= 27324. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 3.90D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00260 0.00941 0.01430 0.01641 0.01999 0.02141 0.02153 0.02155 0.02157 0.02159 0.02160 0.02164 0.02168 0.02189 0.02203 0.02273 0.02296 0.02395 0.02529 0.02596 0.04004 0.09985 0.10930 0.12169 0.14593 0.15317 0.15817 0.15976 0.16002 0.16035 0.16055 0.18553 0.19818 0.21286 0.22093 0.22462 0.22686 0.23214 0.24167 0.24638 0.25007 0.25282 0.25457 0.26091 0.27216 0.28560 0.30253 0.31304 0.35074 0.35120 0.35163 0.35253 0.35294 0.35300 0.35317 0.36829 0.37692 0.41543 0.42442 0.42984 0.43408 0.44048 0.44178 0.46327 0.46446 0.46573 0.46896 0.47444 0.48904 0.49565 0.50089 0.51580 0.54151 0.55970 0.74330 0.80240 0.82545 RFO step: Lambda=-1.24778356D-06. 1 2 3 0.00143834 0.00000133 0.00000000 0.00000115 0.00000042 0.00000042 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 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 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 3.68494 2.68961 2.66552 2.67180 2.64982 2.68815 2.43614 2.42822 2.82339 2.68999 2.67232 2.85865 2.65071 2.66694 2.66970 2.06404 2.66038 2.06509 2.06563 2.67374 2.66621 2.66737 2.66714 2.06804 2.67174 2.06697 2.67219 2.06809 2.06840 2.08622 2.18001 2.04625 2.05617 2.04475 2.18000 2.05728 2.14042 2.01348 2.12883 2.01188 2.16910 2.10215 2.08108 2.09900 2.10308 2.13053 2.07351 2.07902 2.07870 2.10953 2.09493 1.83482 1.84090 1.93010 1.87796 1.99637 1.97226 2.11437 2.06437 2.10085 2.09895 2.09149 2.09266 2.09063 2.06999 2.12249 2.08919 2.08932 2.10466 2.09284 2.09034 2.09999 2.10019 2.08281 2.10016 3.11150 -0.04172 -1.51235 1.71997 -2.61315 0.56014 0.56807 -2.54182 -3.09191 0.01591 0.10238 -3.07298 0.00667 -3.11800 3.09937 -0.02530 2.80703 -1.40889 0.74796 -0.28151 1.78575 -2.34059 3.08321 -0.04951 -0.02691 3.12355 -3.13736 -0.00466 0.01539 -3.13510 -3.12310 0.01026 0.00629 3.13965 -0.01757 3.13218 3.10705 -0.02638 0.07314 -3.05462 3.12212 -0.00564 3.05774 -0.07039 0.00614 -3.12199 -3.12717 0.00729 0.00065 3.13511 -0.00167 -3.13792 3.12605 -0.01021 0.00381 3.13702 -3.13059 0.00263 -0.00331 -3.13644 3.13292 -0.00021 0.00005 0.00045 0.00012 -0.00052 0.00014 0.00019 0.00016 0.00006 0.00007 -0.00006 0.00005 0.00004 0.00008 -0.00003 0.00008 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00007 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00006 0.00006 -0.00015 0.00009 0.00002 0.00006 -0.00009 0.00015 -0.00014 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00004 0.00004 0.00005 -0.00013 0.00008 -0.00004 0.00001 0.00005 -0.00004 -0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00008 0.00002 -0.00001 -0.00008 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00011 0.00081 -0.00012 -0.00065 -0.00021 0.00032 -0.00010 -0.00011 0.00033 0.00007 -0.00002 0.00007 -0.00005 0.00008 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00006 -0.00008 0.00003 0.00006 -0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00042 -0.00009 -0.00002 0.00010 -0.00007 0.00019 -0.00012 0.00014 -0.00007 -0.00006 -0.00010 0.00029 -0.00020 0.00019 0.00015 -0.00034 0.00007 0.00000 -0.00008 0.00006 0.00018 -0.00023 -0.00022 -0.00007 -0.00026 0.00027 -0.00017 0.00043 0.00004 -0.00018 0.00012 0.00020 -0.00001 -0.00019 -0.00001 0.00009 -0.00008 0.00012 -0.00003 -0.00010 -0.00004 0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00049 -0.00074 0.00012 0.00045 0.00120 0.00100 0.00148 0.00128 -0.00040 -0.00018 -0.00047 -0.00025 0.00016 0.00038 0.00023 0.00045 -0.00123 -0.00183 -0.00124 -0.00131 -0.00190 -0.00131 0.00021 0.00014 0.00001 -0.00007 -0.00005 0.00003 0.00020 0.00027 0.00005 0.00012 -0.00022 -0.00015 0.00004 -0.00004 -0.00018 -0.00026 -0.00044 -0.00030 -0.00080 -0.00065 0.00010 0.00018 0.00043 0.00051 0.00052 0.00036 0.00038 0.00022 0.00006 -0.00009 -0.00002 -0.00017 0.00011 -0.00002 0.00027 0.00014 -0.00033 -0.00020 -0.00018 -0.00005 0.00023 0.00064 0.00028 -0.00085 0.00029 0.00024 0.00020 0.00009 0.00004 -0.00027 0.00010 0.00011 0.00016 -0.00010 0.00019 0.00002 -0.00009 0.00000 0.00005 -0.00001 0.00015 -0.00003 0.00003 0.00001 0.00008 0.00001 0.00002 0.00000 0.00001 -0.00023 0.00029 -0.00037 0.00009 0.00016 -0.00021 0.00007 0.00013 -0.00023 0.00007 0.00015 -0.00029 0.00014 -0.00019 0.00007 0.00012 -0.00015 -0.00014 0.00030 -0.00002 -0.00030 0.00032 0.00014 0.00001 -0.00025 0.00027 -0.00017 0.00002 0.00029 -0.00023 -0.00009 -0.00016 0.00010 0.00004 0.00008 -0.00020 0.00012 0.00002 -0.00006 0.00005 -0.00007 -0.00009 0.00015 0.00002 -0.00013 0.00012 0.00042 0.00061 0.00112 0.00146 -0.00134 0.00000 -0.00165 -0.00031 0.00144 0.00001 0.00094 -0.00049 0.00005 -0.00035 0.00050 0.00010 -0.00081 -0.00092 -0.00067 -0.00132 -0.00143 -0.00118 -0.00129 -0.00104 0.00004 0.00029 0.00003 -0.00022 -0.00015 -0.00040 0.00001 0.00009 0.00021 0.00029 -0.00016 -0.00024 0.00024 0.00016 -0.00062 0.00019 -0.00098 -0.00017 0.00005 -0.00016 0.00038 0.00016 0.00081 0.00085 0.00000 0.00004 -0.00041 0.00024 -0.00019 0.00046 -0.00004 0.00029 -0.00008 0.00025 0.00024 -0.00009 -0.00042 -0.00075 0.00012 0.00146 0.00016 -0.00150 0.00009 0.00056 0.00009 -0.00002 0.00038 -0.00019 0.00008 0.00018 0.00010 -0.00002 0.00019 0.00002 -0.00005 -0.00001 0.00004 0.00005 0.00007 -0.00001 0.00009 -0.00001 0.00006 0.00002 -0.00001 0.00001 0.00001 0.00019 0.00020 -0.00040 0.00020 0.00009 -0.00002 -0.00005 0.00027 -0.00031 0.00000 0.00005 0.00000 -0.00006 0.00000 0.00022 -0.00022 -0.00008 -0.00014 0.00022 0.00004 -0.00012 0.00008 -0.00008 -0.00006 -0.00052 0.00055 -0.00034 0.00045 0.00033 -0.00041 0.00003 0.00005 0.00009 -0.00015 0.00007 -0.00012 0.00004 0.00014 -0.00009 -0.00005 -0.00011 -0.00006 0.00017 0.00001 -0.00013 0.00012 -0.00007 -0.00013 0.00124 0.00191 -0.00014 0.00100 -0.00017 0.00097 0.00105 -0.00017 0.00048 -0.00074 0.00021 0.00003 0.00074 0.00056 -0.00205 -0.00275 -0.00191 -0.00262 -0.00333 -0.00248 -0.00108 -0.00090 0.00005 0.00022 -0.00001 -0.00019 0.00005 -0.00013 0.00006 0.00021 -0.00001 0.00015 -0.00012 -0.00028 0.00005 -0.00010 -0.00106 -0.00011 -0.00177 -0.00082 0.00015 0.00002 0.00081 0.00067 0.00133 0.00121 0.00038 0.00026 -0.00035 0.00015 -0.00021 0.00030 0.00007 0.00027 0.00019 0.00039 -0.00009 -0.00028 -0.00060 -0.00079 3.68506 2.69107 2.66568 2.67030 2.64991 2.68871 2.43623 2.42820 2.82377 2.68980 2.67240 2.85883 2.65081 2.66692 2.66989 2.06407 2.66033 2.06508 2.06567 2.67379 2.66628 2.66737 2.66722 2.06803 2.67180 2.06699 2.67217 2.06810 2.06841 2.08641 2.18021 2.04586 2.05636 2.04484 2.17999 2.05724 2.14069 2.01317 2.12884 2.01193 2.16911 2.10209 2.08108 2.09922 2.10285 2.13045 2.07337 2.07924 2.07874 2.10941 2.09501 1.83474 1.84084 1.92958 1.87851 1.99603 1.97271 2.11469 2.06396 2.10088 2.09900 2.09158 2.09251 2.09070 2.06987 2.12253 2.08933 2.08923 2.10460 2.09273 2.09028 2.10016 2.10020 2.08268 2.10028 3.11143 -0.04186 -1.51111 1.72188 -2.61329 0.56114 0.56790 -2.54085 -3.09086 0.01574 0.10286 -3.07372 0.00688 -3.11797 3.10011 -0.02474 2.80499 -1.41164 0.74605 -0.28414 1.78242 -2.34307 3.08213 -0.05042 -0.02687 3.12377 -3.13737 -0.00484 0.01543 -3.13523 -3.12305 0.01047 0.00628 3.13980 -0.01769 3.13191 3.10710 -0.02648 0.07207 -3.05473 3.12034 -0.00646 3.05789 -0.07038 0.00695 -3.12132 -3.12584 0.00850 0.00103 3.13537 -0.00202 -3.13777 3.12584 -0.00991 0.00388 3.13729 -3.13040 0.00302 -0.00339 -3.13672 3.13232 -0.00101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000521 0.000075 0.007050 0.001438 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.238849e-06 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 1 2 3 4 5 5 6 7 8 9 9 9 10 11 11 12 13 13 14 16 16 17 18 18 19 19 20 20 21 17 15 15 15 11 16 8 8 10 10 13 15 12 12 14 22 14 23 24 17 18 19 20 25 21 26 21 27 28 1.95 1.4233 1.4105 1.4139 1.4022 1.4225 1.2891 1.285 1.4941 1.4235 1.4141 1.5127 1.4027 1.4113 1.4127 1.0922 1.4078 1.0928 1.0931 1.4149 1.4109 1.4115 1.4114 1.0944 1.4138 1.0938 1.4141 1.0944 1.0946 -DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 6 6 7 10 10 13 8 8 9 5 5 12 10 10 11 9 9 14 11 11 13 2 2 2 3 3 4 5 5 17 1 1 16 16 16 20 17 17 21 18 18 21 19 19 20 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 7 10 10 13 15 15 9 12 12 12 14 14 11 22 22 14 23 23 13 24 24 3 4 9 4 9 9 17 18 18 16 19 19 20 25 25 21 26 26 21 27 27 20 28 28 119.5315 124.9054 117.2418 117.8097 117.1557 124.905 117.8736 122.6371 115.3638 121.9732 115.2721 124.2804 120.4441 119.2369 120.2637 120.4974 122.0704 118.8034 119.1192 119.1006 120.8672 120.0305 105.1274 105.4759 110.5866 107.5993 114.3837 113.0023 121.1443 118.2799 120.3698 120.2609 119.8338 119.9006 119.784 118.6016 121.6097 119.7016 119.7091 120.588 119.9109 119.7675 120.3208 120.332 119.3362 120.3301 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 11 11 6 6 7 7 13 13 15 15 10 10 15 15 10 10 10 13 13 13 8 8 9 9 5 5 14 14 5 5 12 12 9 9 23 23 5 5 18 18 5 5 17 17 1 1 16 16 16 16 25 25 17 17 26 26 18 18 27 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 11 11 16 16 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 12 14 17 18 9 12 9 12 8 12 8 12 14 23 14 23 2 3 4 2 3 4 11 22 11 22 10 22 10 22 13 24 13 24 11 24 11 24 1 19 1 19 20 25 20 25 21 26 21 26 21 27 21 27 20 28 20 28 19 28 19 178.2759 -2.3905 -86.6512 98.5471 -149.7225 32.0939 32.5481 -145.6355 -177.1534 0.9117 5.8662 -176.0687 0.3822 -178.6484 177.5811 -1.4496 160.8312 -80.7233 42.8547 -16.1295 102.3161 -134.106 176.6548 -2.8369 -1.5421 178.9662 -179.7572 -0.2667 0.8815 -179.628 -178.9406 0.5877 0.3604 179.8887 -1.0068 179.4609 178.0209 -1.5114 4.1903 -175.017 178.8842 -0.3232 175.1954 -4.0332 0.3519 -178.8767 -179.1734 0.4178 0.0373 179.6286 -0.0955 -179.7897 179.1093 -0.585 0.2183 179.7383 -179.3693 0.1507 -0.1896 -179.7048 179.503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 355.04320959999984 AuxInfo=1/0/N:21,20,19,18,14,13,12,11,9,17,10,16,15,1,2,3,4,8,6,7,5/E:(15,16,17)(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:28BrFFFOO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s6s7;;s8s9;s5;s10s11;s9;s11s13;s2s3s4s9;s5;s1s16;s16;s17;s18;s19s20;s12;s13;s14;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.166387 0.000000 8.469445 2.168885 0.000000 8.820553 2.174566 2.174556 0.000000 3.121251 6.295447 6.323674 6.304272 0.000000 7.835722 5.509305 4.147697 4.134666 4.944938 0.000000 8.646298 3.823694 2.304770 2.299743 5.927109 2.195113 0.000000 7.630223 4.257874 2.985823 2.973099 4.815234 1.253564 1.253552 0.000000 6.498629 2.392461 2.391794 2.377726 4.150951 3.577570 2.747205 2.451492 0.000000 6.386162 3.689210 3.021260 3.004342 3.658958 2.305905 2.305873 1.422306 1.394912 0.000000 4.074529 4.971565 4.995351 4.976546 1.361244 4.102462 4.720734 3.708632 2.789707 2.416010 0.000000 5.288452 4.806992 4.329554 4.310760 2.387270 2.707907 3.561799 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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 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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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 F 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 O 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 1.21358 0.79629 1.37914 1.36561 0.92254 0.51911 0.52805 0.15235 0.02599 0.02104 0.01060 1.13097 0.86126 1.02882 0.89923 1.41904 1.10873 1.40967 0.49383 0.29609 0.49653 1.13099 0.86124 1.02982 0.90532 1.25703 1.39482 1.28135 0.38992 0.47132 0.40670 1.13098 0.86124 1.02965 0.90495 1.35989 1.41105 1.16308 0.45417 0.48184 0.33281 1.13213 0.85954 0.93225 0.89086 0.98706 1.24634 1.26799 0.13352 0.40152 0.41886 1.13267 0.85888 0.98608 0.92056 1.36060 0.90630 1.05318 0.42951 0.17955 0.36207 1.13270 0.85879 0.98923 0.93526 0.97210 1.31388 1.03143 0.21046 0.36707 0.34667 1.15949 0.83051 0.89507 0.58521 0.99981 0.98597 0.99518 0.13213 0.09943 0.30068 1.17420 0.81391 0.75563 0.39545 0.90503 0.92026 0.83914 -0.04328 -0.09426 0.20844 1.17426 0.81381 0.76767 0.31240 0.87252 0.90295 0.85192 -0.08625 -0.16403 0.19639 1.17437 0.81394 0.77739 0.27701 0.81656 0.93857 0.81505 -0.07743 -0.11416 0.17568 1.17429 0.81397 0.75176 0.57027 0.90544 0.97848 0.76824 0.14666 0.21493 0.19724 1.17434 0.81398 0.75284 0.57727 0.91266 0.96912 0.75199 0.01356 0.16058 0.21151 1.17432 0.81396 0.75559 0.53661 0.94912 0.92513 0.76833 0.12746 0.07568 0.22487 1.17466 0.81372 0.81537 0.27413 0.88529 0.74839 0.72868 0.10981 0.09407 0.08432 1.17433 0.81389 0.77230 0.26441 0.82779 0.83444 0.92118 -0.03977 0.11205 -0.15146 1.17438 0.81393 0.73724 0.74012 0.93438 0.86268 0.79563 0.15668 0.26900 -0.05813 1.17431 0.81403 0.75399 0.51163 0.92014 0.81961 0.91175 0.16636 0.22202 0.04782 1.17437 0.81405 0.75754 0.50538 0.89891 0.80175 0.92941 0.12831 0.18428 -0.01375 1.17438 0.81412 0.75729 0.51280 0.88161 0.78866 0.95398 0.00329 0.17388 0.14651 1.17437 0.81414 0.75694 0.51859 0.90637 0.80203 0.91921 0.12794 0.20799 0.01068 0.50307 0.17396 0.51212 0.20641 0.51358 0.20535 0.51432 0.21480 0.51472 0.22530 0.51808 0.23520 0.51767 0.23472 7.5283 2.9046 1.2708 8.1687 -141.6360 -133.6264 -122.7731 2.7024 10.0948 -0.8039 -8.9575 -0.9479 9.9054 2.7024 10.0948 -0.8039 65.3795 24.3356 79.4145 -18.6747 49.8522 40.9919 -27.5276 -0.9356 17.1444 -2.1671 -8044.7938 -1241.6472 -1087.1927 147.0012 427.4241 -87.9417 1.8150 298.2822 3.9889 -1666.6430 -1480.1073 -397.7015 40.7932 104.1052 15.2530 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 0 355.04320959999984 AuxInfo=1/0/N:21,20,19,18,14,13,12,11,9,17,10,16,15,1,2,3,4,8,6,7,5/E:(15,16,17)(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:28BrFFFOO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s6s7;;s8s9;s5;s10s11;s9;s11s13;s2s3s4s9;s5;s1s16;s16;s17;s18;s19s20;s12;s13;s14;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.466905 0.000000 7.166435 2.250143 0.000000 8.033422 2.258009 2.279158 0.000000 3.169583 6.354524 6.512099 6.433181 0.000000 6.923783 5.575714 4.766172 3.925951 4.952998 0.000000 7.102012 4.324734 2.831490 2.753781 5.883035 2.282281 0.000000 6.460430 4.461056 3.500942 2.985535 4.819882 1.289149 1.284960 0.000000 5.625796 2.414164 2.457595 2.441079 4.245411 3.641001 2.935754 2.559803 0.000000 5.379883 3.751337 3.315958 3.020272 3.670600 2.378546 2.382167 1.494075 1.423483 0.000000 3.604095 4.981761 5.141852 5.085658 1.402227 4.166019 4.736877 3.758004 2.846051 2.427556 0.000000 4.467138 4.851587 4.601502 4.355491 2.376477 2.769151 3.540680 2.448528 2.471531 1.402695 1.411283 0.000000 4.946393 2.699985 3.390415 3.599165 3.747223 4.771038 4.304101 3.819981 1.414130 2.421479 2.431532 2.812562 0.000000 3.902716 4.090611 4.653307 4.789457 2.488702 5.001664 5.052669 4.303001 2.468971 2.812291 1.412743 2.451132 1.407815 0.000000 6.953673 1.423279 1.410532 1.413853 5.756187 4.270563 2.908222 3.097564 1.512730 2.603656 4.355992 3.884904 2.507661 3.824845 0.000000 2.930032 6.979811 7.383566 7.429524 1.422509 6.349343 7.136295 6.133569 5.151784 4.864946 2.440519 3.693257 4.306112 2.900389 6.621449 0.000000 1.949989 7.524093 7.763488 8.189462 2.471300 7.225507 7.742959 6.882525 5.787570 5.614179 3.298311 4.532532 4.852332 3.515997 7.206767 1.414882 0.000000 4.253931 7.506155 8.241906 7.997946 2.432269 7.081993 8.040505 6.964210 5.896531 5.688408 3.350096 4.565499 4.978204 3.632533 7.306435 1.410898 2.451745 0.000000 2.921201 8.490999 8.912795 9.365420 3.754249 8.602718 9.096787 8.248879 6.976949 6.934240 4.590651 5.888788 5.896216 4.590880 8.340549 2.446504 1.411513 2.831852 0.000000 4.777199 8.473848 9.331611 9.197230 3.726863 8.481561 9.350546 8.316193 7.066359 6.993314 4.626397 5.912937 5.998779 4.679015 8.425681 2.441507 2.827326 1.411388 2.453105 0.000000 4.245390 8.923065 9.631787 9.818055 4.236955 9.154799 9.819598 8.881276 7.538973 7.531308 5.127769 6.468334 6.397715 5.078967 8.889427 2.817352 2.443125 2.445812 1.413822 1.414061 0.000000 4.750048 5.837465 5.401804 5.050808 2.584988 2.456168 3.800876 2.625463 3.457394 2.169063 2.179289 1.092244 3.904765 3.442630 4.769077 4.005888 4.870232 4.859168 6.245092 6.235346 6.821726 0.000000 5.534418 2.288658 3.479003 3.854609 4.641653 5.734677 5.019589 4.714542 2.164048 3.414104 3.419088 3.905058 1.092800 2.161821 2.675112 4.967878 5.386257 5.519596 6.252082 6.365867 6.692337 4.997184 0.000000 3.766580 4.686883 5.476118 5.703857 2.772141 6.069455 6.122939 5.395805 3.452593 3.905330 2.185230 3.445671 2.171879 1.093084 4.679341 2.608672 3.037360 3.176026 3.859061 3.967109 4.255240 4.352386 2.486789 0.000000 5.089355 7.378235 8.216807 7.671885 2.626158 6.696983 7.846059 6.700292 5.787688 5.506165 3.398413 4.421440 5.010900 3.788087 7.157257 2.160223 3.432469 1.094361 3.925805 2.192886 3.448489 4.654475 5.600987 3.534594 0.000000 3.016273 9.083952 9.390442 10.058878 4.638475 9.351154 9.694704 8.935095 7.638260 7.643460 5.399316 6.654047 6.552266 5.331212 8.950976 3.436159 2.172341 3.925608 1.093794 3.446906 2.183831 7.012768 6.837535 4.589606 5.019458 0.000000 5.871525 9.057208 10.089039 9.782351 4.602464 9.156731 10.117597 9.048843 7.785372 7.741697 5.456248 6.695510 6.717415 5.467569 9.093773 3.432274 3.921699 2.173347 3.445632 1.094388 2.181690 7.001364 7.022670 4.751478 2.528402 4.353562 0.000000 5.091890 9.795673 10.579685 10.803982 5.331146 10.246984 10.880541 9.959715 8.538723 8.593957 6.203562 7.555259 7.343989 6.070216 9.848967 3.911879 3.431196 3.439880 2.171009 2.181924 1.094551 7.915874 7.544030 5.176614 4.360419 2.506702 2.519281 0.000000 0.4451771 0.1184320 0.1148997 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= 218 218 218 218 218 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9730 NPrTT= 50850 LenC2= 8209 LenP2D= 26792. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 4.86D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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= 216 217 217 217 217 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1091.09857048625 -1091.25325850884 -0.154688022590 -1091.49621861302 -0.242960104182 -1091.51540379861 -0.019185185592 -1091.51454007675 0.000863721860 -1091.52399327227 -0.009453195522 -1091.53720010646 -0.013206834192 -1091.53728191869 -0.000081812224 -1091.53729850953 -0.000016590840 -1091.53730123296 -0.000002723434 -1091.53730148231 -0.000000249350 -1091.53730151951 -0.000000037196 -1091.53730152145 -0.000000001941 -1091.53730152168 -0.000000000232 -1091.53730152175 -0.000000000066 -1091.53730152175 0.000000000001 -1091.53730152 16 1.079619585676e+03 -5.809358001030e+03 2.012097439752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=329172681. IVT= 173181 IEndB= 173181 NGot= 939524096 MDV= 616122891 LenX= 616122891 LenY= 616071825 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.96187346e+00 1.14277158e+00 4.99952770e-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 35 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.002045858 -0.002137070 -0.020820383 0.009974452 0.042641987 -0.004582834 -0.024613385 0.002321363 -0.042960660 -0.009658872 0.010791521 0.049625542 0.005923797 -0.031659605 -0.018600938 0.017912500 -0.052064106 0.001212240 -0.035280481 -0.003436094 0.006078336 -0.009448600 -0.008590731 0.002317028 -0.010003109 0.015789075 -0.000123404 0.028888484 0.010180263 -0.007590433 -0.015035674 0.011456328 0.004060237 0.006276064 -0.016754665 -0.001994361 0.005482301 0.002470753 -0.001411222 0.000212849 0.017095300 -0.002106559 0.006344962 -0.013400626 -0.000740299 -0.008085203 -0.000406041 -0.000180750 0.012902345 0.004654740 -0.002785314 0.002246083 0.001376331 0.021253339 0.012533132 0.004710425 -0.001302102 -0.001784189 -0.000371878 0.012239240 0.008104188 0.005014058 0.005603822 -0.003889814 -0.004131925 0.001091628 -0.003829388 0.003622773 0.000084761 0.006271503 0.000351093 -0.000497965 -0.006156717 -0.003008850 -0.000855433 0.002542402 0.000916545 -0.004798078 -0.000552600 -0.000124278 0.005861549 0.004768827 0.002693314 0.001923013 0.052064106 0.014396878 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1091.57678281185 -1091.57782866649 -0.001045854642 -1091.57782897026 -0.000000303768 -1091.57783214237 -0.000003172112 -1091.57782851030 0.000003632073 -1091.57783675599 -0.000008245690 -1091.57783720877 -0.000000452786 -1091.57783721257 -0.000000003794 -1091.57783721302 -0.000000000452 -1091.57783721307 -0.000000000047 -1091.57783721309 -0.000000000020 -1091.57783721 11 1.077923693382e+03 -5.719739241173e+03 1.968475933248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=329172681. IVT= 173181 IEndB= 173181 NGot= 939524096 MDV= 616122891 LenX= 616122891 LenY= 616071825 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= 25425 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.311251 -24.309087 -24.305727 -18.845978 -18.817812 -18.816481 -14.228012 -10.166601 -10.022588 -10.011432 -10.009352 -9.995825 -9.980621 -9.963398 -9.959298 -9.957858 -9.952382 -9.950943 -9.948007 -9.947690 -1.195561 -1.128593 -1.118464 -1.115990 -1.031143 -0.973404 -0.850234 -0.830546 -0.778932 -0.766950 -0.758766 -0.719943 -0.703354 -0.680745 -0.648095 -0.610332 -0.599355 -0.591421 -0.560957 -0.536809 -0.531808 -0.522537 -0.520136 -0.491314 -0.486669 -0.479640 -0.473421 -0.464824 -0.451058 -0.438785 -0.434230 -0.418948 -0.412595 -0.401060 -0.398566 -0.396007 -0.390404 -0.380427 -0.369285 -0.366266 -0.364322 -0.355381 -0.353098 -0.347731 -0.343079 -0.332505 -0.307348 -0.287421 -0.282403 -0.277880 -0.270546 -0.264048 -0.252386 -0.249421 -0.247308 -0.152025 -0.093210 -0.081429 -0.079496 -0.076911 -0.072899 0.011445 0.021360 0.026637 0.031765 0.036678 0.039561 0.045726 0.054025 0.057276 0.086027 0.096092 0.097792 0.105370 0.111319 0.119742 0.125628 0.132068 0.139207 0.152109 0.168237 0.176630 0.190497 0.194342 0.200861 0.214090 0.219180 0.231690 0.239830 0.242774 0.253363 0.258153 0.265949 0.272106 0.291708 0.298198 0.302142 0.310569 0.316552 0.319029 0.325310 0.331751 0.333957 0.341842 0.348048 0.349724 0.361526 0.365230 0.366178 0.371135 0.371869 0.378463 0.388108 0.390264 0.392858 0.407534 0.415821 0.422367 0.432675 0.440879 0.463024 0.469542 0.474206 0.490248 0.498485 0.517446 0.533863 0.538322 0.563834 0.569775 0.578988 0.581909 0.584942 0.601605 0.610693 0.620241 0.636109 0.648161 0.669861 0.690750 0.694995 0.709292 0.719582 0.743777 0.752542 0.768413 0.799099 0.819213 0.843942 0.855694 0.866802 0.879916 0.889233 0.912249 0.917332 0.922571 0.940332 0.948144 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0.74768 2.13785 0.03974 0.48443 -2.45262 -1.05095 -0.02169 0.08509 -0.24949 -0.01872 0.01658 -0.03674 -0.36649 -0.03314 -0.08142 0.01189 -0.12506 0.00315 -0.06831 0.01454 0.02776 0.00584 0.00030 -0.00559 0.04497 0.01531 -0.00097 -0.00106 0.01110 -0.01577 -0.00051 0.00038 0.00159 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 F 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 O 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 F 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 O 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 1.21558 0.79144 1.33111 1.35208 0.97105 0.49038 0.52414 0.20717 0.01925 0.01993 0.01505 1.13102 0.86124 1.03038 0.91108 1.41530 1.12013 1.37517 0.50043 0.33951 0.48458 1.13104 0.86121 1.03276 0.91399 1.37419 1.41003 1.12103 0.46934 0.49312 0.33472 1.13104 0.86122 1.03171 0.91414 1.24386 1.35449 1.30885 0.39509 0.46860 0.44361 1.13227 0.85939 0.94070 0.91297 0.96626 1.16997 1.31377 0.16079 0.37232 0.45249 1.13278 0.85880 0.99369 0.93113 1.27341 0.93721 1.07026 0.42171 0.22227 0.34209 1.13279 0.85876 0.99565 0.93624 1.02418 1.29036 0.96286 0.27485 0.40621 0.28020 1.15966 0.83049 0.89313 0.65217 0.98097 0.97057 0.95867 0.19217 0.14714 0.20679 1.17424 0.81400 0.75037 0.42693 0.88705 0.90003 0.85029 -0.06699 -0.11395 0.22630 1.17440 0.81384 0.76560 0.39157 0.85312 0.87478 0.83704 -0.08354 -0.16375 0.19389 1.17448 0.81398 0.78095 0.29946 0.79548 0.93025 0.80096 -0.06408 -0.09503 0.18708 1.17430 0.81399 0.75026 0.59247 0.89507 0.97058 0.77583 0.12572 0.19276 0.20473 1.17439 0.81400 0.75442 0.58623 0.90295 0.96462 0.74233 -0.01209 0.15567 0.21827 1.17433 0.81406 0.75235 0.53094 0.94231 0.90799 0.78414 0.11044 0.06923 0.23779 1.17487 0.81375 0.81187 0.34962 0.85115 0.73153 0.70175 0.10498 0.09524 0.07644 1.17440 0.81396 0.76877 0.32426 0.78442 0.81384 0.94468 0.05575 0.12625 -0.22570 1.17450 0.81394 0.74070 0.72869 0.90000 0.85236 0.78477 0.14636 0.25515 -0.01839 1.17438 0.81408 0.75540 0.53618 0.89521 0.80687 0.91588 0.09186 0.20900 0.12588 1.17440 0.81409 0.75748 0.52469 0.87116 0.79538 0.94361 0.06595 0.17910 0.05997 1.17442 0.81417 0.75708 0.52535 0.87268 0.78750 0.94429 0.03823 0.18048 0.10894 1.17442 0.81416 0.75735 0.53477 0.90369 0.79666 0.90240 0.16409 0.21402 -0.03333 0.50098 0.18856 0.50926 0.21481 0.50957 0.21405 0.50964 0.22032 0.51082 0.23135 0.51351 0.24250 0.51341 0.24236 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 Br F F F O O O N C C C C C C C C C C C C C H H H H H H H 0.062829 -0.168846 -0.141443 -0.152618 -0.280926 -0.183344 -0.162103 0.008243 0.151722 0.343050 0.376475 -0.495697 -0.300796 -0.323578 0.288814 0.419369 -0.378057 -0.324748 -0.185824 -0.203138 -0.228243 0.310464 0.275922 0.276377 0.270040 0.257839 0.243987 0.244229 0.00000 3.42005499e+00 1.14179017e+00 1.01930992e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.6929 2.9021 2.5908 9.5237 -135.5403 -134.5288 -124.0351 4.0385 2.1755 0.7615 -4.1722 -3.1607 7.3330 4.0385 2.1755 0.7615 157.2010 38.1182 90.9446 2.4103 64.3032 74.0876 5.7331 3.4878 21.8401 3.3531 -7783.9835 -1362.9636 -1061.2407 170.7803 -189.1441 -107.7248 -48.1956 -157.7357 -44.7068 -1698.6613 -1472.9909 -416.4094 -15.4217 -72.3083 -1.5331 0 -1091.5778372 6.99E-9 1.39E-4 -3.1019448,-2.3499285,5.4518734,3.0025188,1.6174668,0.5661253 C01 [X(C13H7Br1F3N1O3)] 3.420055 1.1417902 1.0193099 @ -0.000013716 -0.000034159 -0.000043126 0.000087125 0.000414168 0.000175020 0.000024489 0.000054837 -0.000133834 0.000393081 0.000219643 -0.000255426 -0.000030896 -0.000111165 0.000018782 0.000088236 -0.000121887 0.000094885 -0.000051027 0.000006226 -0.000041469 -0.000050473 0.000044037 -0.000141645 0.000076465 -0.000111176 -0.000029551 -0.000098403 0.000191518 0.000117823 -0.000141602 -0.000082774 -0.000010248 0.000057522 -0.000040459 -0.000002096 0.000084581 0.000045356 0.000005908 -0.000078900 0.000110926 -0.000023063 -0.000552739 -0.000699768 0.000242761 0.000084374 0.000107719 -0.000081794 0.000065639 0.000051459 0.000024772 0.000041466 -0.000032057 0.000064841 -0.000015731 -0.000011405 0.000000336 0.000017326 0.000060101 0.000005558 0.000022989 -0.000028008 0.000039131 0.000013535 -0.000008227 0.000000496 -0.000032948 -0.000000707 0.000003273 0.000035525 -0.000020218 -0.000000166 -0.000007644 -0.000012723 -0.000012137 -0.000010901 0.000015988 -0.000008717 -0.000002590 -0.000031562 0.000008886 -0.000004786 0.000024316 -0.000019200 355.04320959999984 AuxInfo=1/0/N:21,20,19,18,14,13,12,11,9,17,10,16,15,1,2,3,4,8,6,7,5/E:(15,16,17)(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:28BrFFFOO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s6s7;;s8s9;s5;s10s11;s9;s11s13;s2s3s4s9;s5;s1s16;s16;s17;s18;s19s20;s12;s13;s14;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000137421 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H7BrF3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 355.04320959999984 0 1 AuxInfo=1/0/N:21,20,19,18,14,13,12,11,9,17,10,16,15,1,2,3,4,8,6,7,5/E:(15,16,17)(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:28BrFFFOO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s6s7;;s8s9;s5;s10s11;s9;s11s13;s2s3s4s9;s5;s1s16;s16;s17;s18;s19s20;s12;s13;s14;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15243.inp" -scrdir="/scratch/" chk=000137421-Freq.chk nprocshared=4 mem=3GB #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 000137421 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 79 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000747 0.000156 0.100145 0.032249 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.865505e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1581.7618621170 225 527 225 75 75 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 28 28 28 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 0 355.04320959999984 AuxInfo=1/0/N:21,20,19,18,14,13,12,11,9,17,10,16,15,1,2,3,4,8,6,7,5/E:(15,16,17)(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:28BrFFFOO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s6s7;;s8s9;s5;s10s11;s9;s11s13;s2s3s4s9;s5;s1s16;s16;s17;s18;s19s20;s12;s13;s14;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.466905 0.000000 7.166436 2.250143 0.000000 8.033422 2.258008 2.279158 0.000000 3.169583 6.354524 6.512098 6.433180 0.000000 6.923783 5.575713 4.766171 3.925950 4.952998 0.000000 7.102012 4.324733 2.831490 2.753781 5.883035 2.282281 0.000000 6.460430 4.461056 3.500942 2.985535 4.819882 1.289148 1.284960 0.000000 5.625796 2.414164 2.457596 2.441079 4.245410 3.641001 2.935754 2.559804 0.000000 5.379884 3.751338 3.315958 3.020273 3.670599 2.378546 2.382167 1.494076 1.423483 0.000000 3.604096 4.981761 5.141852 5.085658 1.402227 4.166019 4.736877 3.758004 2.846051 2.427555 0.000000 4.467139 4.851587 4.601501 4.355490 2.376477 2.769151 3.540680 2.448528 2.471530 1.402694 1.411283 0.000000 4.946394 2.699985 3.390414 3.599165 3.747223 4.771038 4.304101 3.819981 1.414129 2.421480 2.431532 2.812562 0.000000 3.902717 4.090610 4.653306 4.789456 2.488702 5.001663 5.052668 4.303001 2.468970 2.812291 1.412743 2.451132 1.407815 0.000000 6.953674 1.423279 1.410531 1.413853 5.756187 4.270563 2.908221 3.097564 1.512731 2.603656 4.355992 3.884905 2.507661 3.824846 0.000000 2.930032 6.979811 7.383566 7.429524 1.422509 6.349343 7.136295 6.133569 5.151784 4.864945 2.440519 3.693257 4.306112 2.900389 6.621449 0.000000 1.949989 7.524093 7.763488 8.189462 2.471300 7.225507 7.742960 6.882526 5.787570 5.614179 3.298312 4.532533 4.852333 3.515998 7.206767 1.414883 0.000000 4.253931 7.506155 8.241905 7.997945 2.432268 7.081993 8.040504 6.964210 5.896531 5.688407 3.350096 4.565498 4.978204 3.632533 7.306435 1.410897 2.451744 0.000000 2.921201 8.490999 8.912795 9.365419 3.754249 8.602717 9.096786 8.248878 6.976948 6.934239 4.590651 5.888788 5.896216 4.590880 8.340549 2.446504 1.411512 2.831852 0.000000 4.777199 8.473847 9.331611 9.197230 3.726863 8.481561 9.350545 8.316193 7.066358 6.993314 4.626397 5.912937 5.998779 4.679015 8.425681 2.441507 2.827325 1.411388 2.453105 0.000000 4.245390 8.923065 9.631786 9.818054 4.236955 9.154798 9.819598 8.881276 7.538972 7.531307 5.127769 6.468333 6.397715 5.078967 8.889427 2.817352 2.443125 2.445812 1.413823 1.414060 0.000000 4.750049 5.837464 5.401804 5.050808 2.584988 2.456168 3.800877 2.625463 3.457394 2.169063 2.179289 1.092244 3.904766 3.442630 4.769077 4.005888 4.870232 4.859167 6.245091 6.235346 6.821725 0.000000 5.534419 2.288658 3.479003 3.854608 4.641653 5.734677 5.019589 4.714542 2.164048 3.414104 3.419088 3.905059 1.092800 2.161821 2.675112 4.967878 5.386258 5.519596 6.252082 6.365867 6.692337 4.997185 0.000000 3.766580 4.686884 5.476118 5.703857 2.772140 6.069454 6.122939 5.395806 3.452593 3.905330 2.185230 3.445671 2.171879 1.093085 4.679341 2.608672 3.037359 3.176026 3.859060 3.967109 4.255240 4.352385 2.486790 0.000000 5.089356 7.378235 8.216806 7.671884 2.626159 6.696983 7.846059 6.700292 5.787688 5.506165 3.398413 4.421440 5.010900 3.788087 7.157257 2.160223 3.432469 1.094361 3.925805 2.192887 3.448489 4.654475 5.600987 3.534594 0.000000 3.016273 9.083952 9.390442 10.058878 4.638476 9.351154 9.694704 8.935095 7.638260 7.643460 5.399317 6.654047 6.552267 5.331213 8.950977 3.436160 2.172340 3.925609 1.093795 3.446906 2.183832 7.012768 6.837536 4.589606 5.019458 0.000000 5.871525 9.057209 10.089039 9.782350 4.602464 9.156731 10.117597 9.048844 7.785372 7.741696 5.456248 6.695510 6.717415 5.467569 9.093774 3.432273 3.921698 2.173348 3.445632 1.094388 2.181689 7.001364 7.022671 4.751478 2.528402 4.353561 0.000000 5.091890 9.795673 10.579685 10.803982 5.331146 10.246984 10.880541 9.959716 8.538723 8.593957 6.203563 7.555259 7.343989 6.070217 9.848967 3.911879 3.431196 3.439881 2.171009 2.181924 1.094551 7.915874 7.544030 5.176614 4.360419 2.506702 2.519281 0.000000 C13H7BrF3NO3 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 0 355.04320959999984 AuxInfo=1/0/N:21,20,19,18,14,13,12,11,9,17,10,16,15,1,2,3,4,8,6,7,5/E:(15,16,17)(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:28BrFFFOO1O1NC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;;;s6s7;;s8s9;s5;s10s11;s9;s11s13;s2s3s4s9;s5;s1s16;s16;s17;s18;s19s20;s12;s13;s14;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4451770 0.1184320 0.1148997 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= 9730 NPrTT= 50850 LenC2= 8209 LenP2D= 26794. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 4.86D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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= 216 216 216 216 217 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1091.12142661252 -1091.27433574328 -0.152909130761 -1091.51627422124 -0.241938477958 -1090.75802300402 0.758251217218 -1091.50513444094 -0.747111436919 -1091.54398799509 -0.038853554147 -1091.57511815144 -0.031130156352 -1091.57750081400 -0.002382662557 -1091.57777108911 -0.000270275110 -1091.57778164806 -0.000010558953 -1091.57778211372 -0.000000465656 -1091.57778219905 -0.000000085329 -1091.57778220835 -0.000000009305 -1091.57778220890 -0.000000000547 -1091.57778220898 -0.000000000078 -1091.57778220900 -0.000000000025 -1091.57778221 16 1.077924092587e+03 -5.719739995644e+03 1.968476258731e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=329173045. IVT= 173545 IEndB= 173545 NGot= 402653184 MDV= 79251615 LenX= 79251615 LenY= 79200549 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652675 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=329008221. 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.29D-14 1.15D-09 XBig12= 4.85D+02 9.97D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.29D-14 1.15D-09 XBig12= 3.15D+02 6.43D+00. 84 vectors produced by pass 2 Test12= 1.29D-14 1.15D-09 XBig12= 1.15D+00 1.20D-01. 84 vectors produced by pass 3 Test12= 1.29D-14 1.15D-09 XBig12= 1.43D-03 3.55D-03. 79 vectors produced by pass 4 Test12= 1.29D-14 1.15D-09 XBig12= 4.31D-07 6.41D-05. 23 vectors produced by pass 5 Test12= 1.29D-14 1.15D-09 XBig12= 5.52D-11 9.31D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.15D-09 XBig12= 1.27D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 441 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.076 39.028 152.395 0.433 5.639 144.212 415.784 81.922 296.639 26.631 1.917 344.994 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2003.400S 2017-07-12T00:38:32.000+02:00 -24.31125 -24.30910 -24.30574 -18.84598 -18.81779 -18.81648 -14.22801 -10.16660 -10.02258 -10.01143 -10.00935 -9.99582 -9.98062 -9.96339 -9.95929 -9.95785 -9.95237 -9.95094 -9.94800 -9.94768 -1.19557 -1.12859 -1.11847 -1.11600 -1.03114 -0.97340 -0.85023 -0.83053 -0.77891 -0.76695 -0.75877 -0.71994 -0.70335 -0.68074 -0.64810 -0.61033 -0.59936 -0.59142 -0.56095 -0.53681 -0.53180 -0.52254 -0.52014 -0.49131 -0.48666 -0.47963 -0.47342 -0.46482 -0.45106 -0.43878 -0.43423 -0.41895 -0.41260 -0.40106 -0.39857 -0.39601 -0.39041 -0.38043 -0.36929 -0.36626 -0.36432 -0.35538 -0.35310 -0.34774 -0.34308 -0.33250 -0.30734 -0.28742 -0.28240 -0.27785 -0.27054 -0.26404 -0.25239 -0.24942 -0.24730 -0.15202 -0.09320 -0.08143 -0.07949 -0.07691 -0.07289 0.01145 0.02138 0.02667 0.03179 0.03675 0.03963 0.04573 0.05404 0.05729 0.08604 0.09610 0.09779 0.10538 0.11132 0.11974 0.12563 0.13207 0.13923 0.15212 0.16824 0.17663 0.19052 0.19435 0.20085 0.21410 0.21917 0.23170 0.23984 0.24279 0.25338 0.25814 0.26598 0.27211 0.29172 0.29822 0.30216 0.31059 0.31657 0.31907 0.32532 0.33180 0.33398 0.34184 0.34809 0.34972 0.36154 0.36525 0.36621 0.37116 0.37189 0.37850 0.38817 0.39030 0.39297 0.40756 0.41586 0.42238 0.43269 0.44089 0.46301 0.46959 0.47423 0.49029 0.49846 0.51753 0.53389 0.53834 0.56385 0.56978 0.57899 0.58191 0.58495 0.60160 0.61072 0.62023 0.63610 0.64816 0.66988 0.69078 0.69498 0.70931 0.71957 0.74379 0.75253 0.76841 0.79908 0.81921 0.84393 0.85568 0.86680 0.87992 0.88925 0.91226 0.91734 0.92257 0.94031 0.94816 0.96377 0.98328 0.99092 1.02819 1.04212 1.05152 1.07627 1.08122 1.09223 1.10404 1.13854 1.14513 1.16479 1.18881 1.23366 1.24409 1.31217 1.33062 1.42141 1.44394 1.54332 1.68087 1.77093 1.81938 1.88088 2.19092 7.96590 22.18003 22.25690 22.38269 22.47897 22.50014 22.52614 22.53264 22.59821 22.61483 22.62422 22.66189 22.72998 22.73463 31.31656 41.43656 41.52175 41.54027 52.90855 52.93990 53.05917 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 Br F F F O O O N C C C C C C C C C C C C C H H H H H H H 0.062881 -0.168853 -0.141496 -0.152681 -0.281033 -0.183359 -0.162129 0.008280 0.151662 0.342926 0.376969 -0.495668 -0.300834 -0.323847 0.289136 0.419378 -0.378327 -0.324687 -0.185901 -0.203089 -0.228234 0.310445 0.275951 0.276404 0.270059 0.257864 0.243967 0.244215 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 Br F F F O O O N C C C C C C C C C C C C C 0.062881 -0.168853 -0.141496 -0.152681 -0.281033 -0.183359 -0.162129 0.008280 0.151662 0.342926 0.376969 -0.185222 -0.024883 -0.047444 0.289136 0.419378 -0.378327 -0.054628 0.071963 0.040879 0.015981 0.00000 3.40619603e+00 1.54490676e+00 -2.18671310e-01 2.38076284e+02 3.90280550e+01 1.52395496e+02 4.33428658e-01 5.63866905e+00 1.44211556e+02 -17.8538 -6.0981 -2.6306 0.0002 0.0006 0.0007 10.2561 16.2906 38.0693 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.9999 16.0064 38.0563 53.4671 66.2411 88.8755 121.5857 134.7864 155.9636 167.9498 182.6152 224.0358 230.3697 264.1363 297.3191 307.5758 343.2286 376.1160 406.2622 423.6915 442.9089 445.0851 466.2195 492.3150 514.2291 553.9458 577.8229 593.4336 615.4665 641.5083 662.8967 673.2646 696.2143 718.0391 735.6086 742.8225 772.9672 800.5090 838.6528 864.6865 904.3931 922.8137 949.7854 968.6117 983.8557 989.0610 997.9682 1008.4187 1016.8932 1033.0263 1068.0446 1116.0106 1163.3697 1171.6531 1181.2141 1213.8445 1219.4522 1252.5527 1257.1573 1279.5027 1365.4844 1370.6534 1391.4989 1421.8124 1431.6348 1448.5194 1490.1000 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