Gaussian 09 GINC-KIMIK2028 CBGUSER 000009828 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 131.08340320000002 0 1 AuxInfo=1/0/N:10,4,5,7,8,6,3,9,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:17FO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s1s7s8;s6;s4;s5;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30915.inp" -scrdir="/scratch/" chk=000009828.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 000009828 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 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 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 (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 1 2 3 3 3 4 4 5 5 6 7 7 8 8 10 10 10 9 6 4 5 6 7 11 8 12 10 9 13 9 14 15 16 17 1.3393 1.2417 1.3949 1.3949 1.4543 1.3949 1.0853 1.3949 1.0868 1.519 1.3949 1.086 1.3948 1.086 1.0932 1.095 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 7 3 3 8 2 2 3 4 4 9 5 5 9 1 1 7 6 6 6 15 15 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 5 6 6 7 11 11 8 12 12 3 10 10 9 13 13 9 14 14 7 8 8 15 16 17 16 17 17 119.9949 119.9967 120.0084 120.001 122.6582 117.3408 120.0041 121.2414 118.7545 123.4888 117.4698 119.0414 119.9984 120.0601 119.9414 119.9994 120.0326 119.9681 119.9981 119.9996 120.0022 110.4416 109.1281 110.4384 107.6896 111.3511 107.6873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 6 6 4 4 5 5 3 3 11 11 3 3 12 12 2 2 2 3 3 3 4 4 13 13 5 5 14 14 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 7 11 7 11 8 12 8 12 2 10 2 10 9 13 9 13 9 14 9 14 15 16 17 15 16 17 1 8 1 8 1 7 1 7 0.0 -179.985 179.9682 -0.0168 0.0047 179.9776 -179.9634 0.0094 179.9502 -0.0132 -0.0816 179.955 0.0 -179.9736 179.9858 0.0122 -0.0095 179.9777 -179.983 0.0041 118.2605 0.0637 -118.1284 -61.7738 -179.9707 61.8372 -179.921 -0.0047 0.0526 179.9689 179.9257 0.0095 -0.0615 -179.9777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 102 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2652 LenP2D= 9770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 6.10D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00515 0.01368 0.01911 0.02122 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02848 0.06920 0.07316 0.11225 0.15534 0.16000 0.16000 0.16008 0.16188 0.16297 0.18096 0.21997 0.22663 0.24650 0.24996 0.25008 0.26293 0.30137 0.34394 0.34460 0.34494 0.35024 0.35170 0.35283 0.35455 0.37742 0.38271 0.42322 0.42539 0.46465 0.46603 0.47029 0.50379 0.84171 RFO step: Lambda=-2.13605315D-06. 1 2 3 0.00217763 0.00000832 0.00000000 0.00000482 0.00000086 0.00000086 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.65707 2.39307 2.68600 2.68946 2.84283 2.66490 2.06820 2.65818 2.06876 2.88153 2.65730 2.06650 2.66091 2.06663 2.09031 2.07885 2.09037 2.07973 2.13857 2.06489 2.10771 2.10027 2.07521 2.11101 2.05831 2.11386 2.10217 2.10531 2.07566 2.06061 2.12916 2.09341 2.05873 2.12978 2.09467 2.06653 2.06807 2.14859 1.93948 1.90212 1.93981 1.90329 1.87529 1.90321 -0.00025 3.14146 3.14135 -0.00012 0.00023 -3.14154 -3.14137 0.00004 3.13614 0.00467 -0.00545 -3.13691 0.00014 -3.14149 -3.14157 -0.00002 -0.00009 3.14148 -3.14150 0.00008 2.10279 0.00500 -2.09290 -1.04895 3.13644 1.03854 3.14151 0.00000 -0.00005 -3.14155 -3.14153 -0.00002 0.00008 3.14159 0.00002 -0.00015 -0.00004 -0.00004 -0.00005 0.00009 -0.00003 0.00005 -0.00002 0.00013 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00007 -0.00006 0.00002 -0.00005 0.00003 -0.00001 0.00007 -0.00006 -0.00001 0.00007 -0.00006 0.00004 -0.00005 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00003 0.00015 -0.00001 -0.00010 -0.00007 0.00003 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00019 -0.00016 0.00019 -0.00016 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00019 -0.00019 -0.00012 0.00016 0.00017 0.00024 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00031 0.00036 0.00017 0.00057 -0.00024 0.00005 -0.00014 0.00013 -0.00020 -0.00002 -0.00001 0.00000 -0.00002 0.00005 -0.00004 0.00002 -0.00050 0.00088 -0.00038 0.00031 -0.00073 0.00042 0.00034 -0.00073 0.00039 -0.00075 0.00008 0.00070 -0.00014 0.00021 -0.00007 -0.00018 0.00015 0.00003 -0.00015 -0.00001 0.00016 -0.00028 0.00045 -0.00063 0.00069 -0.00090 0.00070 0.00022 0.00013 0.00024 0.00015 -0.00019 -0.00005 -0.00021 -0.00007 0.00427 -0.00391 0.00429 -0.00389 -0.00011 -0.00008 -0.00002 0.00002 0.00005 0.00005 -0.00010 -0.00009 -0.00276 -0.00373 -0.00449 0.00544 0.00447 0.00370 0.00011 -0.00003 0.00008 -0.00007 -0.00008 0.00006 -0.00009 0.00006 0.00063 -0.00058 -0.00067 -0.00033 -0.00081 0.00041 -0.00014 0.00020 -0.00022 0.00016 -0.00017 -0.00006 -0.00014 -0.00004 -0.00008 0.00003 -0.00010 0.00089 -0.00132 0.00043 -0.00052 0.00117 -0.00065 -0.00057 0.00100 -0.00044 0.00111 -0.00019 -0.00090 0.00003 -0.00016 0.00013 0.00009 -0.00003 -0.00006 0.00008 -0.00016 0.00008 0.00075 -0.00045 0.00066 -0.00119 0.00134 -0.00116 0.00004 0.00001 0.00004 0.00000 -0.00005 0.00002 -0.00004 0.00002 0.00149 -0.00123 0.00148 -0.00124 -0.00005 -0.00005 -0.00002 -0.00001 0.00006 0.00007 -0.00001 0.00001 -0.00266 -0.00135 -0.00004 0.00007 0.00137 0.00269 -0.00007 0.00006 -0.00007 0.00006 0.00006 -0.00007 0.00005 -0.00008 0.00059 -0.00027 -0.00030 -0.00016 -0.00025 0.00017 -0.00010 0.00006 -0.00009 -0.00004 -0.00018 -0.00007 -0.00015 -0.00006 -0.00003 0.00000 -0.00008 0.00039 -0.00044 0.00005 -0.00021 0.00043 -0.00023 -0.00023 0.00027 -0.00005 0.00035 -0.00011 -0.00020 -0.00011 0.00005 0.00006 -0.00009 0.00012 -0.00003 -0.00007 -0.00017 0.00024 0.00047 -0.00001 0.00003 -0.00050 0.00044 -0.00046 0.00027 0.00014 0.00028 0.00015 -0.00024 -0.00003 -0.00025 -0.00005 0.00576 -0.00514 0.00577 -0.00513 -0.00017 -0.00012 -0.00004 0.00000 0.00011 0.00012 -0.00010 -0.00009 -0.00541 -0.00508 -0.00453 0.00551 0.00584 0.00639 0.00005 0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00004 -0.00002 2.65765 2.39280 2.68569 2.68930 2.84258 2.66507 2.06811 2.65824 2.06867 2.88149 2.65712 2.06643 2.66077 2.06657 2.09028 2.07884 2.09029 2.08012 2.13813 2.06494 2.10750 2.10070 2.07499 2.11078 2.05859 2.11382 2.10252 2.10520 2.07546 2.06050 2.12922 2.09347 2.05864 2.12990 2.09464 2.06646 2.06790 2.14883 1.93994 1.90211 1.93983 1.90279 1.87573 1.90275 0.00002 -3.14159 -3.14155 0.00003 -0.00001 -3.14158 3.14156 -0.00001 -3.14129 -0.00047 0.00033 3.14115 -0.00003 3.14157 3.14158 -0.00001 0.00001 -3.14158 3.14158 -0.00001 2.09738 -0.00009 -2.09743 -1.04344 -3.14090 1.04493 3.14156 0.00003 -0.00004 -3.14157 -3.14155 -0.00003 0.00004 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000236 0.000077 0.008740 0.002179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.546923e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 4 4 5 5 6 7 7 8 8 10 10 10 9 6 4 5 6 7 11 8 12 10 9 13 9 14 15 16 17 1.4061 1.2664 1.4214 1.4232 1.5044 1.4102 1.0944 1.4066 1.0947 1.5248 1.4062 1.0935 1.4081 1.0936 1.1061 1.1001 1.1062 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001 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 4 4 5 3 3 7 3 3 8 2 2 3 4 4 9 5 5 9 1 1 7 6 6 6 15 15 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 5 6 6 7 11 11 8 12 12 3 10 10 9 13 13 9 14 14 7 8 8 15 16 17 16 17 17 119.1598 122.5308 118.3094 120.7628 120.3363 118.9009 120.9519 117.9327 121.1154 120.4455 120.6252 118.9268 118.0642 121.9922 119.9436 117.9564 122.0276 120.016 118.4034 118.4917 123.1049 111.1238 108.9835 111.1427 109.0502 107.4459 109.0458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-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 5 5 6 6 4 4 6 6 4 4 5 5 3 3 11 11 3 3 12 12 2 2 2 3 3 3 4 4 13 13 5 5 14 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 7 11 7 11 8 12 8 12 2 10 2 10 9 13 9 13 9 14 9 14 15 16 17 15 16 17 1 8 1 8 1 7 1 -0.0144 -180.0077 -180.0138 -0.0071 0.0132 -179.9972 180.0125 0.0022 -180.3127 0.2677 -0.312 180.2684 0.0079 180.0057 180.0013 -0.0009 -0.0054 -180.0064 180.0053 0.0043 120.481 0.2864 -119.9146 -60.1005 -180.2951 59.5039 179.9953 0.0001 -0.0026 -179.9978 -179.9965 -0.0013 0.0045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.08340320000002 AuxInfo=1/0/N:10,4,5,7,8,6,3,9,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:17FO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s1s7s8;s6;s4;s5;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.353595 0.000000 4.129117 2.376910 0.000000 3.638049 3.616879 1.394942 0.000000 3.637992 2.842308 1.394873 2.415988 0.000000 5.583448 1.241693 1.454331 2.467680 2.467767 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112 113 114 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13093 0.86135 1.02552 0.90564 1.11920 1.43521 1.38846 0.31281 0.48718 0.49357 1.13250 0.85918 0.97488 0.85622 1.27208 1.16310 0.94657 0.37873 0.28028 0.34915 1.17428 0.81387 0.75750 0.40677 0.92187 0.93010 0.80234 -0.09172 -0.29007 0.22412 1.17436 0.81396 0.75494 0.55303 0.93191 0.95224 0.74497 0.02609 0.11802 0.23536 1.17437 0.81400 0.75723 0.53781 0.92847 0.96340 0.73021 0.08392 0.14354 0.20341 1.17458 0.81382 0.79535 0.30410 0.92863 0.88870 0.67259 0.06660 0.07259 0.17329 1.17430 0.81410 0.74972 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6.416369 0.000000 4.204896 2.407783 0.000000 3.695333 3.703364 1.421368 0.000000 3.693224 2.825586 1.423199 2.452973 0.000000 5.708478 1.266358 1.504360 2.565753 2.513814 0.000000 2.415647 4.869179 2.461590 1.410205 2.836286 3.855272 0.000000 2.418399 4.232176 2.462402 2.839435 1.406648 3.819019 2.474464 0.000000 1.406060 5.040252 2.798836 2.414930 2.412154 4.302496 1.406184 1.408094 0.000000 6.614356 2.428205 2.609086 3.009349 3.899168 1.524842 4.419453 5.070996 5.240589 0.000000 4.574511 4.058140 2.188492 1.094446 3.449762 2.801885 2.162943 3.933854 3.405757 2.643408 0.000000 4.596048 2.458407 2.164170 3.433156 1.094742 2.673406 3.930614 2.183727 3.418596 4.190868 4.340054 0.000000 2.636763 5.851504 3.463704 2.195121 3.929415 4.757031 1.093544 3.453817 2.169860 5.076176 2.518696 5.023923 0.000000 2.641738 4.906508 3.464589 3.932670 2.192326 4.705249 3.454100 1.093615 2.172414 6.050167 5.026993 2.552365 4.337873 0.000000 6.590936 3.160770 2.910720 2.980814 4.246097 2.182751 4.322845 5.281589 5.274072 1.106142 2.429274 4.668829 4.849297 6.297250 0.000000 7.639204 2.528290 3.516947 4.090169 4.663868 2.150965 5.499356 5.940001 6.248692 1.100080 3.734878 4.737870 6.175862 6.853755 1.796684 0.000000 6.584248 3.157966 2.906826 2.976413 4.241114 2.183015 4.317314 5.275522 5.267793 1.106174 2.426843 4.664617 4.844079 6.290977 1.783493 1.796661 0.000000 3.5564989 0.7492719 0.6213266 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= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2646 LenP2D= 9697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 6.93D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -483.328817125047 -483.313885898425 0.014931226622 -483.466174130066 -0.152288231641 -483.479448290617 -0.013274160552 -483.515013346279 -0.035565055662 -483.517911596511 -0.002898250232 -483.518205648108 -0.000294051597 -483.518221898007 -0.000016249899 -483.518224041442 -0.000002143435 -483.518205079826 0.000018961616 -483.518205160995 -0.000000081169 -483.518205166466 -0.000000005471 -483.518205217440 -0.000000050974 -483.518205223178 -0.000000005737 -483.518205223625 -0.000000000447 -483.518205223651 -0.000000000026 -483.518205223648 0.000000000003 -483.518205224 17 4.818387324761e+02 -2.096543599542e+03 6.487730423809e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22505977. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.62634577e-01 -9.44700850e-01 -5.03645660e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 9 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.046931616 -0.001364332 0.000006717 -0.011756855 0.038554375 -0.000009422 -0.005037559 -0.002312639 -0.000032933 0.011702075 -0.011179723 0.000013075 0.010287817 0.012871916 -0.000003586 -0.020144349 -0.023817331 0.000066248 0.007378380 -0.014005802 0.000016973 0.005503524 0.014522558 0.000027056 -0.041300212 0.000066476 -0.000066478 -0.003771378 0.001327481 -0.000037539 -0.005331532 -0.002580258 0.000003332 -0.006494744 0.001998323 0.000008640 0.004547649 -0.004647319 0.000006978 0.004651316 0.004497431 -0.000003602 0.002958212 -0.008509524 -0.003377250 -0.003081280 0.003072218 -0.000000205 0.002957319 -0.008493851 0.003381996 0.046931616 0.012484557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -483.528017152041 -483.528049430459 -0.000032278418 -483.528048933302 0.000000497157 -483.528049966214 -0.000001032912 -483.528049995079 -0.000000028865 -483.528050000076 -0.000000004997 -483.528050000510 -0.000000000434 -483.528050000565 -0.000000000055 -483.528050000569 -0.000000000003 -483.528050001 9 4.811869642270e+02 -2.079936260091e+03 6.409214199169e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22504979. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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= 6555 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 O O O O O O O O O O O O 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 -24.288882 -18.760320 -10.010833 -9.999332 -9.940400 -9.936589 -9.935885 -9.934763 -9.932816 -9.907391 -1.118000 -0.955064 -0.808656 -0.719151 -0.708665 -0.674085 -0.586497 -0.580323 -0.517115 -0.492001 -0.453741 -0.434278 -0.422740 -0.410063 -0.406113 -0.402331 -0.376651 -0.375559 -0.347631 -0.343563 -0.341602 -0.316715 -0.314634 -0.257011 -0.241053 -0.209874 -0.103649 -0.065850 -0.016844 0.035862 0.083795 0.087740 0.097641 0.126671 0.128301 0.133950 0.141779 0.155147 0.164220 0.179810 0.192116 0.223304 0.239164 0.247129 0.258472 0.260890 0.286642 0.299965 0.306323 0.317780 0.326207 0.330676 0.345007 0.356721 0.368777 0.373465 0.387979 0.391382 0.404195 0.416342 0.435892 0.446312 0.466947 0.477297 0.498227 0.536524 0.588322 0.608474 0.616326 0.645417 0.673943 0.725384 0.748353 0.801313 0.837963 0.876166 0.880060 0.886340 0.917176 0.936569 0.946031 0.956299 1.029630 1.047184 1.067517 1.093316 1.101568 1.147298 1.193626 1.278878 1.340310 1.432800 1.646945 1.912193 22.245695 22.452608 22.533911 22.541272 22.599607 22.638515 22.666573 22.744970 41.531637 52.973987 37.167828 29.117245 15.957705 15.957020 15.954706 15.954328 15.954084 15.954376 15.954717 15.954650 3.669558 2.620041 1.572768 1.720325 1.657456 1.563690 1.727264 1.615815 1.298650 2.324825 1.524707 1.741279 1.293690 1.547019 1.189827 1.637317 1.669441 1.797524 2.127211 1.431226 1.818286 2.103729 1.791369 1.151659 1.720352 2.351795 1.864232 1.397962 1.871868 2.428164 1.326413 1.848034 1.350625 1.268565 1.332500 1.266914 1.236000 1.312031 1.117443 1.243120 1.202291 1.478818 1.149649 1.937848 1.532885 1.282230 1.300899 1.334276 1.807051 1.366819 1.422206 2.085989 1.875373 1.949340 2.024316 1.478796 1.482727 1.568886 1.944200 2.522375 1.414288 2.581022 2.311314 1.520231 2.596248 2.423264 3.172468 2.490158 2.548754 2.210634 2.231936 2.283423 2.683912 2.358910 2.750015 2.794592 3.368007 3.003194 2.946632 2.945224 2.948611 3.073665 3.073998 2.522938 2.948995 3.143759 2.748836 2.571523 2.686933 2.646395 2.724670 2.903839 5.125561 6.420751 57.409552 57.410435 57.404685 57.407171 57.394904 57.385290 57.397285 57.381829 105.845032 135.435147 4.811869642270D+02 PT325.500S 2017-04-17T05:12:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F O C C C C C C C C H H H H H H H -0.159867 -0.212695 0.350950 -0.304879 -0.336363 0.109768 -0.401882 -0.376281 0.328761 -0.804097 0.259666 0.286196 0.259519 0.262297 0.235701 0.267456 0.235751 0.00000 -9.93659 -9.93588 -9.93476 -9.93282 -9.90739 -1.11800 -0.95506 -0.80866 -0.71915 -0.70867 -0.67408 -0.58650 -0.58032 -0.51711 -0.49200 -0.45374 -0.43428 -0.42274 -0.41006 -0.40611 -0.40233 -0.37665 -0.37556 -0.34763 -0.34356 -0.34160 -0.31671 -0.31463 -0.25701 -0.24105 -0.20987 -0.10365 -0.06585 -0.01684 0.03586 0.08380 0.08774 0.09764 0.12667 0.12830 0.13395 0.14178 0.15515 0.16422 0.17981 0.19212 0.22330 0.23916 0.24713 0.25847 0.26089 0.28664 0.29997 0.30632 0.31778 0.32621 0.33068 0.34501 0.35672 0.36878 0.37347 0.38798 0.39138 0.40419 0.41634 0.43589 0.44631 0.46695 0.47730 0.49823 0.53652 0.58832 0.60847 0.61633 0.64542 0.67394 0.72538 0.74835 0.80131 0.83796 0.87617 0.88006 0.88634 0.91718 0.93657 0.94603 0.95630 1.02963 1.04718 1.06752 1.09332 1.10157 1.14730 1.19363 1.27888 1.34031 1.43280 1.64694 1.91219 22.24569 22.45261 22.53391 22.54127 22.59961 22.63851 22.66657 22.74497 41.53164 52.97399 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 O|O|O|O|O|O|O|O|O|O|O|O|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 -24.28888 -18.76032 -10.01083 -9.99933 -9.94040 -9.93659 -9.93588 -9.93476 -9.93282 -9.90739 -1.11800 -0.95506 -0.80866 -0.71915 -0.70867 -0.67408 -0.58650 -0.58032 -0.51711 -0.49200 -0.45374 -0.43428 -0.42274 -0.41006 -0.40611 -0.40233 -0.37665 -0.37556 -0.34763 -0.34356 -0.34160 -0.31671 -0.31463 -0.25701 -0.24105 -0.20987 -0.10365 -0.06585 -0.01684 0.03586 0.08380 0.08774 0.09764 0.12667 0.12830 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-0.28188 -0.15424 -0.00283 0.00840 -0.08316 -0.03956 -0.02495 -0.00843 -0.11336 -0.05674 0.00229 -0.01279 -0.00864 0.00139 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13099 0.86132 1.02668 0.91627 1.09509 1.42994 1.39043 0.34182 0.49759 0.50598 1.13255 0.85914 0.97739 0.86708 1.28780 1.12507 0.94819 0.40089 0.26934 0.35611 1.17437 0.81394 0.75320 0.46821 0.90087 0.91408 0.78955 -0.08375 -0.26718 0.23299 1.17440 0.81401 0.75393 0.57025 0.92125 0.94176 0.74139 0.03232 0.11523 0.24092 1.17442 0.81403 0.75749 0.55361 0.92267 0.95403 0.72205 0.06986 0.13524 0.20979 1.17466 0.81387 0.79475 0.33965 0.91184 0.87812 0.65857 0.06399 0.05584 0.17780 1.17434 0.81413 0.75020 0.54352 0.92441 0.92612 0.78354 0.08513 0.12491 0.24892 1.17435 0.81413 0.75058 0.55191 0.92873 0.92451 0.77932 0.07345 0.11835 0.24973 1.17458 0.81396 0.78657 0.32167 0.67657 0.97755 0.81804 0.01407 -0.10824 0.19177 1.17419 0.81427 0.72594 0.71884 0.92582 0.89346 0.91991 0.23985 0.17561 0.19920 0.51610 0.23524 0.50792 0.20723 0.50898 0.23085 0.50869 0.22859 0.50450 0.25701 0.50556 0.23052 0.50444 0.25678 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F O C C C C C C C C H H H H H H H -0.196111 -0.223565 0.303717 -0.305462 -0.313180 0.130905 -0.375209 -0.365055 0.333466 -0.787096 0.248664 0.284844 0.260164 0.262725 0.238483 0.263924 0.238786 0.00000 9.50127873e-02 -1.02955377e+00 -1.84141639e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2415 -2.6169 -0.0047 2.6280 -67.7632 -51.6461 -59.1391 8.6028 0.0054 -0.0017 -8.2471 7.8701 0.3771 8.6028 0.0054 -0.0017 -0.2419 3.3640 0.0796 19.4995 -21.3180 -0.0174 2.0338 1.7717 0.0204 0.0103 -1717.6067 -401.3644 -66.8130 48.5199 -0.4950 -12.9804 -0.0054 -0.3780 -0.0296 -333.1930 -270.8034 -88.3871 -0.0160 -0.0871 -6.2206 0 -483.52805 9.523E-9 2.139E-4 -6.1315291,5.8511987,0.2803304,6.395962,0.0040436,-0.0012648 C01[X(C8H7F1O1)] 0.0950128 -1.0295538 -0.0018414 @ 0.000024666 0.000003241 -0.000006193 0.000036308 -0.000143893 -0.000435620 0.000061800 0.000034441 -0.000344005 -0.000225906 0.000016318 -0.000050941 -0.000148594 -0.000043418 -0.000047932 0.000080923 0.000250951 0.001258300 0.000083521 0.000031731 0.000029925 0.000028712 -0.000015626 0.000019916 0.000006371 -0.000038102 0.000004365 0.000129153 -0.000184036 -0.000405154 0.000064767 -0.000003262 -0.000015353 0.000063332 0.000016958 0.000005728 -0.000010907 -0.000028700 0.000005204 0.000006587 0.000016231 0.000003693 -0.000094894 -0.000031262 -0.000012773 -0.000075860 0.000011799 -0.000017197 -0.000029980 0.000106630 0.000008036 131.08340320000002 AuxInfo=1/0/N:10,4,5,7,8,6,3,9,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:17FO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s1s7s8;s6;s4;s5;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2194 CBGUSER 000009828 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H7FO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 131.08340320000002 0 1 AuxInfo=1/0/N:10,4,5,7,8,6,3,9,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:17FO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s1s7s8;s6;s4;s5;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-61573.inp" -scrdir="/scratch/" chk=000009828-Freq.chk nprocshared=24 mem=100GB #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 000009828 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 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 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 (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| 0.001258 0.000214 0.008108 0.002524 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.973412e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 474.2998093058 114 268 114 36 36 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.08340320000002 AuxInfo=1/0/N:10,4,5,7,8,6,3,9,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:17FO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s1s7s8;s6;s4;s5;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.416369 0.000000 4.204896 2.407783 0.000000 3.695332 3.703364 1.421368 0.000000 3.693223 2.825587 1.423199 2.452973 0.000000 5.708478 1.266358 1.504360 2.565753 2.513815 0.000000 2.415647 4.869179 2.461591 1.410205 2.836286 3.855272 0.000000 2.418399 4.232176 2.462402 2.839436 1.406648 3.819018 2.474465 0.000000 1.406060 5.040252 2.798836 2.414930 2.412153 4.302496 1.406183 1.408095 0.000000 6.614356 2.428205 2.609086 3.009350 3.899169 1.524842 4.419453 5.070996 5.240589 0.000000 4.574511 4.058140 2.188492 1.094446 3.449762 2.801886 2.162943 3.933854 3.405757 2.643408 0.000000 4.596047 2.458407 2.164169 3.433156 1.094741 2.673406 3.930614 2.183726 3.418596 4.190868 4.340054 0.000000 2.636762 5.851504 3.463704 2.195121 3.929415 4.757032 1.093543 3.453817 2.169859 5.076176 2.518697 5.023923 0.000000 2.641738 4.906508 3.464589 3.932670 2.192326 4.705249 3.454100 1.093615 2.172414 6.050167 5.026994 2.552365 4.337873 0.000000 6.590936 3.160771 2.910720 2.980815 4.246098 2.182752 4.322846 5.281589 5.274072 1.106142 2.429274 4.668829 4.849298 6.297250 0.000000 7.639204 2.528290 3.516948 4.090169 4.663869 2.150965 5.499357 5.940001 6.248692 1.100080 3.734878 4.737870 6.175863 6.853755 1.796685 0.000000 6.584248 3.157966 2.906827 2.976414 4.241114 2.183015 4.317315 5.275523 5.267793 1.106174 2.426843 4.664617 4.844080 6.290977 1.783493 1.796661 0.000000 C8H7FO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.08340320000002 AuxInfo=1/0/N:10,4,5,7,8,6,3,9,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:17FO1C3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s1s7s8;s6;s4;s5;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 3.5564979 0.7492719 0.6213266 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= 2775 NPrTT= 14427 LenC2= 2646 LenP2D= 9697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 6.93D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -483.348029050374 -483.312180949691 0.035848100683 -483.475361287981 -0.163180338290 -483.495216074679 -0.019854786698 -483.524406620485 -0.029190545806 -483.527713550989 -0.003306930504 -483.528024656815 -0.000311105826 -483.528038947886 -0.000014291071 -483.528040884346 -0.000001936459 -483.528061040414 -0.000020156069 -483.528061057203 -0.000000016789 -483.528061117625 -0.000000060422 -483.528061152226 -0.000000034601 -483.528061161843 -0.000000009617 -483.528061162378 -0.000000000535 -483.528061162404 -0.000000000026 -483.528061162393 0.000000000011 -483.528061162 17 4.811869439919e+02 -2.079936201950e+03 6.409213874900e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22507219. IVT= 61180 IEndB= 61180 NGot= 13421772800 MDV= 13400224331 LenX= 13400224331 LenY= 13400210894 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= 6555 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 13421772512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22498021. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.20D-15 1.85D-09 XBig12= 3.16D+02 1.45D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.20D-15 1.85D-09 XBig12= 9.79D+01 2.80D+00. 51 vectors produced by pass 2 Test12= 5.20D-15 1.85D-09 XBig12= 6.98D-01 1.49D-01. 51 vectors produced by pass 3 Test12= 5.20D-15 1.85D-09 XBig12= 3.69D-04 2.50D-03. 37 vectors produced by pass 4 Test12= 5.20D-15 1.85D-09 XBig12= 3.83D-08 1.99D-05. 7 vectors produced by pass 5 Test12= 5.20D-15 1.85D-09 XBig12= 6.64D-12 4.80D-07. 2 vectors produced by pass 6 Test12= 5.20D-15 1.85D-09 XBig12= 2.47D-15 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 250 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.914 -2.076 93.199 -0.016 -0.018 40.511 252.513 -25.521 201.255 -0.021 -0.120 59.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT245.400S 2017-04-17T05:13:12.000+02:00 -24.28888 -18.76032 -10.01083 -9.99933 -9.94040 -9.93659 -9.93589 -9.93476 -9.93282 -9.90739 -1.11800 -0.95506 -0.80866 -0.71915 -0.70867 -0.67408 -0.58650 -0.58032 -0.51712 -0.49200 -0.45374 -0.43428 -0.42274 -0.41006 -0.40611 -0.40233 -0.37665 -0.37556 -0.34763 -0.34356 -0.34160 -0.31672 -0.31463 -0.25701 -0.24105 -0.20987 -0.10365 -0.06585 -0.01684 0.03586 0.08380 0.08774 0.09764 0.12667 0.12830 0.13395 0.14178 0.15515 0.16422 0.17981 0.19212 0.22331 0.23916 0.24713 0.25846 0.26089 0.28664 0.29996 0.30632 0.31778 0.32621 0.33068 0.34500 0.35672 0.36877 0.37346 0.38797 0.39138 0.40420 0.41634 0.43589 0.44631 0.46694 0.47730 0.49823 0.53652 0.58832 0.60848 0.61633 0.64541 0.67395 0.72539 0.74835 0.80132 0.83797 0.87616 0.88006 0.88634 0.91717 0.93656 0.94603 0.95630 1.02963 1.04718 1.06751 1.09332 1.10157 1.14730 1.19363 1.27888 1.34031 1.43280 1.64694 1.91219 22.24569 22.45261 22.53391 22.54127 22.59961 22.63851 22.66657 22.74497 41.53164 52.97399 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F O C C C C C C C C H H H H H H H -0.196108 -0.223561 0.303759 -0.305547 -0.313181 0.130909 -0.375167 -0.365078 0.333455 -0.787094 0.248681 0.284852 0.260159 0.262730 0.238483 0.263921 0.238787 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 F O C C C C C C C C -0.196108 -0.223561 0.303759 -0.056866 -0.028329 0.130909 -0.115008 -0.102348 0.333455 -0.045902 0.00000 -6.92727204e-02 1.03158579e+00 -1.77407370e-03 1.25914227e+02 -2.07627022e+00 9.31994815e+01 -1.60789465e-02 -1.84819034e-02 4.05105717e+01 -4.2806 -0.0008 -0.0006 0.0006 5.1292 16.7279 70.2799 104.4726 155.0767 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 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 70.2264 104.4599 155.0740 188.9609 283.5433 326.9784 370.0079 411.5263 455.6959 483.5887 547.3625 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