Gaussian 09 GINC-KIMIK2121 CBGUSER 000134372 EM64L-G09RevD.01 13-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 231.13300959999987 0 1 AuxInfo=1/0/N:17,14,15,12,8,7,11,13,10,9,16,1,2,3,6,5,4/E:(12,13,14)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,16.2/rA:29FFFNN2NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;;s4;s7;s5s6s8;s4;s10;s10;s11;s12;s13s14;s1s2s3s13;s6;s7;s7;s8;s8;s11;s12;s6;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29704.inp" -scrdir="/scratch/" chk=000134372.chk nprocshared=8 mem=21GB #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 000134372 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 19 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 15 17 17 17 16 16 16 5 7 10 9 9 17 24 8 18 19 9 20 21 11 12 13 22 14 23 15 16 15 25 26 27 28 29 1.366 1.366 1.3649 1.3587 1.451 1.3688 1.2987 1.3661 1.4391 1.0162 1.5165 1.0961 1.0956 1.5031 1.0935 1.0936 1.4162 1.4162 1.3949 1.0886 1.395 1.0874 1.3949 1.4912 1.3948 1.0861 1.0865 1.094 1.0944 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 7 4 9 9 17 4 4 4 8 8 18 7 7 7 9 9 20 5 5 6 4 4 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 2 2 3 6 6 6 27 27 28 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 10 10 9 17 24 24 8 18 19 18 19 19 9 20 21 20 21 21 6 8 8 11 12 12 13 22 22 14 23 23 15 16 16 15 25 25 14 26 26 2 3 13 3 13 13 27 28 29 28 29 29 113.5812 121.7284 124.5226 107.444 123.3266 119.6334 117.0289 103.4605 111.7917 111.712 110.0973 110.7775 108.9275 101.0129 112.4636 112.3555 110.6134 110.4019 109.7334 126.6268 114.4909 118.8823 121.4954 121.4307 117.0738 121.4622 120.1803 118.3574 121.4636 120.9718 117.5644 119.9999 120.025 119.975 119.9971 120.017 119.9858 120.0033 121.0849 118.9117 105.0955 105.5401 113.6385 105.5532 113.6008 112.6337 109.9645 110.7866 110.7875 108.1189 108.0996 109.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 7 10 5 5 5 10 10 10 5 5 7 7 4 4 17 17 24 24 9 9 9 24 24 24 4 4 4 18 18 18 19 19 19 7 7 20 20 21 21 4 4 12 12 4 4 11 11 10 10 22 22 10 10 23 23 11 11 16 16 11 11 11 15 15 15 12 12 25 25 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 5 5 7 7 7 7 7 7 10 10 10 10 9 9 9 9 9 9 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 15 9 9 8 18 19 8 18 19 11 12 11 12 6 8 5 8 5 8 27 28 29 27 28 29 9 20 21 9 20 21 9 20 21 5 6 5 6 5 6 13 22 13 22 14 23 14 23 15 16 15 16 15 25 15 25 14 26 14 26 1 2 3 1 2 3 13 26 13 26 -0.557 -176.049 0.9894 -117.4484 120.1935 176.3354 57.8975 -64.4606 -5.0596 174.9822 179.9562 -0.002 179.9285 -0.1533 1.5116 -178.4034 -179.7383 0.3467 179.8371 60.3776 -60.7269 1.0567 -118.4027 120.4927 -0.939 -118.8813 116.7092 118.6678 0.7255 -123.684 -120.7846 121.2732 -3.1363 0.7292 -179.3458 120.0102 -60.0648 -118.3361 61.5889 -179.9507 -0.088 0.0092 179.8719 179.9602 0.0852 0.0003 -179.8748 -0.0118 -179.9355 -179.877 0.1994 -0.0071 -179.9656 179.872 -0.0865 0.0047 -179.9808 179.9283 -0.0572 179.9228 -59.9806 59.966 -0.0008 120.0958 -119.9577 0.0047 179.9905 179.9631 -0.051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7042 LenP2D= 23262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.77D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00729 0.00882 0.01175 0.01381 0.01515 0.01551 0.01656 0.01714 0.01899 0.01972 0.02002 0.02032 0.02079 0.02113 0.02138 0.02156 0.02157 0.02157 0.04295 0.04655 0.05737 0.06130 0.07509 0.07628 0.08085 0.08420 0.08490 0.10383 0.10533 0.10654 0.15556 0.16000 0.16000 0.16000 0.16000 0.16005 0.16019 0.16167 0.20042 0.22014 0.22729 0.22820 0.23493 0.24170 0.24960 0.24983 0.25000 0.25000 0.25004 0.25586 0.27062 0.29134 0.31935 0.34114 0.34167 0.34302 0.34308 0.34340 0.34389 0.34403 0.34924 0.35077 0.35210 0.35265 0.36006 0.37001 0.40192 0.40789 0.41215 0.43835 0.44313 0.44946 0.45781 0.46496 0.47237 0.51330 0.51544 0.51716 0.51879 0.53269 0.64623 RFO step: Lambda=-1.28381434D-05. 1 2 3 0.00194151 0.00000474 0.00000000 0.00000230 0.00000071 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.67728 2.69435 2.69448 2.68733 2.81354 2.61869 2.50475 2.60229 2.77084 1.92112 2.94408 2.09298 2.09168 2.89568 2.08785 2.08820 2.69615 2.70454 2.66135 2.06397 2.66013 2.06903 2.67617 2.83769 2.66917 2.07063 2.06433 2.08340 2.09102 2.09070 1.97643 2.10949 2.19604 1.86801 2.11895 2.07011 2.09410 1.79772 1.93024 1.92980 1.95918 1.95962 1.88700 1.77854 1.95722 1.95671 1.94534 1.94277 1.88343 2.14342 2.00364 2.13612 2.10278 2.10582 2.07458 2.08516 2.07235 2.12567 2.09794 2.10043 2.08482 2.13081 2.05536 2.09701 2.11809 2.07919 2.08591 2.05980 2.10571 2.11768 1.84855 1.84807 1.97722 1.83044 1.97321 1.97382 1.91008 1.93460 1.93363 1.90590 1.90520 1.87382 -0.01879 -3.11026 0.02800 -2.06865 2.12495 3.11653 1.01988 -1.06970 -0.02374 3.12126 -3.10853 0.03647 -3.13788 0.00037 0.00297 -3.13503 3.13663 -0.00136 -3.13784 1.04222 -1.03619 0.01179 -2.09134 2.11344 -0.02452 -2.10674 2.05443 2.05210 -0.03011 -2.15213 -2.10084 2.10013 -0.02189 0.01630 -3.12862 2.10691 -1.03802 -2.07250 1.06576 -3.13721 0.00556 0.00103 -3.13938 3.13741 -0.00340 -0.00082 3.14154 -0.00047 3.14133 3.13991 -0.00148 0.00003 3.14153 3.14086 -0.00083 -0.00032 3.14155 3.14106 -0.00026 -3.14038 -1.03717 1.03977 0.00142 2.10463 -2.10162 0.00054 -3.14133 -3.14096 0.00036 -0.00077 -0.00015 -0.00015 0.00087 -0.00070 -0.00093 -0.00018 -0.00034 0.00036 -0.00008 -0.00076 -0.00015 -0.00016 -0.00092 -0.00011 -0.00010 0.00000 -0.00010 0.00006 -0.00002 -0.00016 -0.00004 0.00007 -0.00030 -0.00013 -0.00014 -0.00012 -0.00024 -0.00019 -0.00015 0.00020 -0.00044 0.00025 -0.00079 0.00003 0.00010 -0.00013 -0.00006 0.00010 0.00014 -0.00010 -0.00010 0.00002 0.00023 -0.00006 -0.00006 -0.00005 -0.00007 0.00003 -0.00024 0.00043 -0.00018 0.00012 0.00003 -0.00014 0.00024 0.00005 -0.00028 0.00016 -0.00006 -0.00010 -0.00041 0.00030 0.00011 -0.00016 0.00006 0.00010 0.00032 -0.00015 -0.00017 -0.00015 -0.00008 0.00041 -0.00007 -0.00001 -0.00014 0.00008 0.00008 0.00007 -0.00011 -0.00009 -0.00004 0.00002 -0.00004 -0.00002 0.00008 -0.00010 0.00002 0.00012 -0.00006 0.00003 0.00002 -0.00003 -0.00004 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00003 0.00005 0.00001 0.00006 -0.00008 -0.00012 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00009 -0.00010 0.00001 0.00010 -0.00009 0.00000 0.00000 -0.00001 0.00000 0.00011 0.00033 0.00033 0.00065 -0.00016 0.00001 0.00023 0.00008 -0.00001 0.00000 -0.00008 -0.00008 -0.00006 -0.00063 -0.00006 -0.00005 0.00004 0.00002 -0.00011 -0.00011 -0.00011 -0.00010 -0.00012 -0.00068 -0.00015 -0.00001 -0.00007 -0.00011 -0.00008 -0.00007 -0.00038 0.00013 0.00027 0.00008 -0.00030 0.00026 0.00004 0.00016 -0.00030 -0.00019 0.00005 0.00006 0.00019 0.00023 0.00001 0.00005 -0.00012 -0.00011 -0.00006 -0.00003 -0.00010 0.00013 0.00007 -0.00006 -0.00001 -0.00020 0.00001 0.00019 0.00006 -0.00010 0.00004 0.00025 -0.00004 -0.00021 -0.00001 0.00004 -0.00003 -0.00009 -0.00012 0.00021 0.00004 0.00002 -0.00012 0.00003 0.00004 0.00002 0.00002 -0.00020 -0.00020 0.00021 0.00021 -0.00004 0.00004 -0.00033 0.00004 0.00003 0.00011 0.00042 0.00041 0.00049 0.00079 0.00057 0.00040 0.00017 -0.00014 -0.00011 -0.00027 -0.00031 -0.00004 -0.00007 0.00008 -0.00006 0.00024 -0.00015 -0.00030 0.00000 -0.00010 -0.00010 -0.00007 -0.00033 -0.00033 -0.00030 0.00000 -0.00001 0.00003 0.00013 0.00016 0.00022 0.00025 -0.00001 0.00002 -0.00011 -0.00021 0.00011 0.00001 0.00020 0.00004 -0.00002 -0.00017 -0.00010 -0.00007 0.00001 0.00004 -0.00008 -0.00002 0.00007 0.00013 -0.00001 0.00003 -0.00004 0.00000 -0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00006 0.00010 0.00006 0.00004 0.00000 -0.00124 0.00015 0.00017 0.00246 -0.00170 -0.00180 -0.00001 -0.00058 0.00114 -0.00019 -0.00245 -0.00043 -0.00045 -0.00322 -0.00030 -0.00025 0.00010 -0.00014 0.00021 -0.00007 -0.00034 -0.00010 0.00025 -0.00115 -0.00024 -0.00036 -0.00034 -0.00071 -0.00053 -0.00042 0.00089 -0.00187 0.00114 -0.00282 -0.00007 0.00072 -0.00064 -0.00042 0.00086 0.00189 -0.00119 -0.00105 0.00000 0.00083 -0.00008 -0.00018 0.00034 -0.00033 -0.00052 -0.00112 0.00152 -0.00040 0.00048 0.00009 -0.00056 0.00093 0.00044 -0.00137 0.00063 -0.00027 -0.00036 -0.00151 0.00112 0.00039 -0.00080 0.00027 0.00053 0.00132 -0.00075 -0.00057 -0.00018 0.00012 0.00191 -0.00087 -0.00032 -0.00079 0.00044 0.00052 0.00049 -0.00073 -0.00051 -0.00026 0.00060 -0.00265 -0.00003 0.00119 -0.00058 0.00330 0.00453 0.00275 0.00229 0.00188 -0.00136 -0.00178 -0.00074 -0.00095 -0.00158 -0.00136 0.00011 0.00032 0.00034 0.00063 0.00030 -0.00137 -0.00109 -0.00142 -0.00046 -0.00131 -0.00044 -0.00027 -0.00112 -0.00025 -0.00193 -0.00278 -0.00192 0.00091 0.00070 0.00145 0.00124 0.00079 0.00059 -0.00052 -0.00114 -0.00012 -0.00074 0.00045 0.00040 0.00005 -0.00001 0.00004 0.00043 0.00069 0.00107 0.00010 0.00021 0.00015 0.00027 0.00010 -0.00006 -0.00030 -0.00046 -0.00005 0.00090 -0.00104 0.00033 0.00128 -0.00066 -0.00017 -0.00001 -0.00029 -0.00012 -0.00113 0.00048 0.00049 0.00311 -0.00187 -0.00178 0.00022 -0.00050 0.00114 -0.00019 -0.00253 -0.00051 -0.00051 -0.00385 -0.00035 -0.00030 0.00014 -0.00011 0.00010 -0.00018 -0.00045 -0.00020 0.00012 -0.00183 -0.00038 -0.00037 -0.00041 -0.00082 -0.00061 -0.00049 0.00051 -0.00174 0.00140 -0.00274 -0.00037 0.00098 -0.00059 -0.00026 0.00057 0.00170 -0.00114 -0.00099 0.00018 0.00106 -0.00007 -0.00012 0.00023 -0.00044 -0.00058 -0.00115 0.00142 -0.00027 0.00055 0.00003 -0.00058 0.00073 0.00045 -0.00118 0.00069 -0.00037 -0.00032 -0.00127 0.00108 0.00019 -0.00081 0.00031 0.00050 0.00124 -0.00087 -0.00036 -0.00015 0.00014 0.00179 -0.00085 -0.00029 -0.00077 0.00046 0.00033 0.00029 -0.00052 -0.00030 -0.00030 0.00064 -0.00297 0.00001 0.00122 -0.00048 0.00373 0.00494 0.00325 0.00309 0.00245 -0.00097 -0.00160 -0.00088 -0.00105 -0.00186 -0.00167 0.00007 0.00025 0.00043 0.00056 0.00054 -0.00153 -0.00139 -0.00141 -0.00056 -0.00141 -0.00051 -0.00060 -0.00145 -0.00055 -0.00193 -0.00279 -0.00189 0.00104 0.00086 0.00167 0.00149 0.00079 0.00061 -0.00063 -0.00136 -0.00001 -0.00073 0.00065 0.00045 0.00002 -0.00018 -0.00005 0.00036 0.00070 0.00111 0.00002 0.00019 0.00022 0.00039 0.00009 -0.00003 -0.00033 -0.00045 -0.00007 0.00086 -0.00101 0.00034 0.00127 -0.00060 -0.00008 0.00005 -0.00025 -0.00013 2.67615 2.69484 2.69497 2.69044 2.81167 2.61691 2.50497 2.60179 2.77198 1.92093 2.94154 2.09247 2.09116 2.89183 2.08749 2.08790 2.69630 2.70443 2.66145 2.06380 2.65968 2.06883 2.67630 2.83586 2.66879 2.07026 2.06392 2.08258 2.09041 2.09021 1.97694 2.10775 2.19745 1.86528 2.11858 2.07108 2.09351 1.79746 1.93080 1.93150 1.95804 1.95863 1.88718 1.77960 1.95715 1.95659 1.94556 1.94233 1.88286 2.14227 2.00506 2.13585 2.10333 2.10585 2.07400 2.08589 2.07280 2.12450 2.09863 2.10006 2.08450 2.12954 2.05644 2.09720 2.11727 2.07950 2.08641 2.06103 2.10483 2.11732 1.84840 1.84820 1.97901 1.82959 1.97292 1.97305 1.91054 1.93493 1.93392 1.90538 1.90490 1.87352 -0.01815 -3.11323 0.02801 -2.06743 2.12448 3.12026 1.02482 -1.06646 -0.02066 3.12371 -3.10950 0.03487 -3.13876 -0.00069 0.00111 -3.13670 3.13670 -0.00111 -3.13741 1.04278 -1.03565 0.01027 -2.09273 2.11203 -0.02508 -2.10815 2.05392 2.05150 -0.03156 -2.15268 -2.10278 2.09734 -0.02378 0.01734 -3.12776 2.10857 -1.03653 -2.07172 1.06637 -3.13784 0.00421 0.00102 -3.14011 3.13806 -0.00296 -0.00080 3.14136 -0.00052 -3.14149 3.14060 -0.00037 0.00005 -3.14147 3.14108 -0.00044 -0.00023 3.14152 3.14073 -0.00071 -3.14044 -1.03631 1.03876 0.00176 2.10590 -2.10222 0.00047 -3.14128 -3.14120 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000928 0.000219 0.006660 0.001942 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.247120e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 15 17 17 17 16 16 16 5 7 10 9 9 17 24 8 18 19 9 20 21 11 12 13 22 14 23 15 16 15 25 26 27 28 29 1.4168 1.4258 1.4259 1.4221 1.4889 1.3858 1.3255 1.3771 1.4663 1.0166 1.5579 1.1076 1.1069 1.5323 1.1048 1.105 1.4267 1.4312 1.4083 1.0922 1.4077 1.0949 1.4162 1.5016 1.4125 1.0957 1.0924 1.1025 1.1065 1.1064 -DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0009|-DE/DX = -0.0007|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0009|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 7 4 9 9 17 4 4 4 8 8 18 7 7 7 9 9 20 5 5 6 4 4 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 2 2 3 6 6 6 27 27 28 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 10 10 9 17 24 24 8 18 19 18 19 19 9 20 21 20 21 21 6 8 8 11 12 12 13 22 22 14 23 23 15 16 16 15 25 25 14 26 26 2 3 13 3 13 13 27 28 29 28 29 29 113.2411 120.8648 125.8241 107.0293 121.4069 118.6083 119.9833 103.0018 110.5944 110.5694 112.2527 112.2777 108.1174 101.9029 112.1406 112.1113 111.4596 111.3125 107.9129 122.8089 114.7999 122.3909 120.4805 120.6544 118.8648 119.4707 118.7372 121.7921 120.203 120.3457 119.4513 122.0865 117.7635 120.15 121.3574 119.1287 119.5139 118.0176 120.6481 121.3343 105.914 105.8864 113.2865 104.8765 113.0563 113.0918 109.4394 110.8445 110.7887 109.1999 109.1598 107.3619 -DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 7 10 5 5 5 10 10 10 5 5 7 7 4 4 17 17 24 24 9 9 9 24 24 24 4 4 4 18 18 18 19 19 19 7 7 20 20 21 21 4 4 12 12 4 4 11 11 10 10 22 22 10 10 23 23 11 11 16 16 11 11 11 15 15 15 12 12 25 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 5 5 7 7 7 7 7 7 10 10 10 10 9 9 9 9 9 9 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 9 9 8 18 19 8 18 19 11 12 11 12 6 8 5 8 5 8 27 28 29 27 28 29 9 20 21 9 20 21 9 20 21 5 6 5 6 5 6 13 22 13 22 14 23 14 23 15 16 15 16 15 25 15 25 14 26 14 26 1 2 3 1 2 3 13 26 13 -1.0765 -178.2048 1.6043 -118.525 121.7508 178.564 58.4347 -61.2895 -1.3605 178.8349 -178.1058 2.0896 -179.7872 0.021 0.1701 -179.6238 179.7158 -0.0781 -179.7848 59.7146 -59.3693 0.6757 -119.825 121.0912 -1.4051 -120.7072 117.7102 117.5767 -1.7255 -123.308 -120.3695 120.3284 -1.2542 0.934 -179.2569 120.7168 -59.4741 -118.7457 61.0634 -179.749 0.3187 0.059 -179.8732 179.7605 -0.1951 -0.0472 179.9972 -0.0267 -180.0149 179.9034 -0.0848 0.0018 -180.0037 179.9578 -0.0477 -0.0185 179.9974 179.9694 -0.0147 -179.9303 -59.4252 59.5745 0.0813 120.5864 -120.4139 0.031 -179.985 -179.9635 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.13300959999987 AuxInfo=1/0/N:17,14,15,12,8,7,11,13,10,9,16,1,2,3,6,5,4/E:(12,13,14)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,16.2/rA:29FFFNN2NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;;s4;s7;s5s6s8;s4;s10;s10;s11;s12;s13s14;s1s2s3s13;s6;s7;s7;s8;s8;s11;s12;s6;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168884 0.000000 2.174430 2.174630 0.000000 6.078325 5.274676 5.254631 0.000000 6.434876 5.292724 5.233179 1.358657 0.000000 8.667247 7.318046 7.222897 3.475540 2.381094 0.000000 7.340370 6.658190 6.637415 1.451038 2.351345 3.636362 0.000000 8.396588 7.452525 7.405217 2.330203 2.358902 2.471656 1.516532 0.000000 7.730738 6.558935 6.488435 2.142532 1.298693 1.366069 2.330264 1.503113 0.000000 4.844336 4.335439 4.315142 1.368786 2.382340 4.716716 2.496062 3.663620 3.443621 0.000000 3.679362 2.999817 2.981743 2.429951 2.825567 5.167242 3.790199 4.726086 4.100092 1.416206 0.000000 4.987860 4.988278 4.968096 2.429205 3.679755 5.900418 2.929681 4.378875 4.559935 1.416232 2.416003 0.000000 2.392335 2.391833 2.377672 3.705526 4.219650 6.556095 4.948137 6.032955 5.489622 2.452215 1.394863 2.789726 0.000000 4.130853 4.648148 4.630772 3.705152 4.833545 7.148307 4.324642 5.765110 5.841182 2.452347 2.789822 1.394968 2.415994 0.000000 2.736213 3.467652 3.454025 4.200287 5.049249 7.428392 5.162563 6.468873 6.228157 2.831501 2.416041 2.415942 1.394941 1.394762 0.000000 1.366030 1.366043 1.364934 4.929837 5.145241 7.330697 6.274622 7.210494 6.443564 3.813267 2.500184 4.280927 1.491202 3.781404 2.499622 0.000000 8.537123 7.011066 6.904730 4.258223 2.936027 1.439066 4.788626 3.827800 2.469248 5.283499 5.357459 6.613276 6.677895 7.721958 7.749662 7.172519 0.000000 7.540743 7.147628 6.858923 2.118460 3.085755 4.313831 1.096114 2.154927 3.073673 2.832672 4.170461 2.916836 5.187683 4.245929 5.218144 6.567608 5.480312 0.000000 7.583503 6.891633 7.155056 2.117132 3.101788 4.341311 1.095649 2.163141 3.095121 2.871597 4.194253 2.999312 5.228720 4.329553 5.283533 6.598054 5.500044 1.783542 0.000000 9.056676 8.244075 7.957026 3.090761 3.089035 2.783599 2.182428 1.093530 2.147678 4.354743 5.427866 4.966426 6.705924 6.338307 7.094007 7.887275 4.164262 2.311119 2.922651 0.000000 9.075987 8.000440 8.192564 3.074346 3.076861 2.790630 2.181185 1.093638 2.145111 4.368371 5.428257 5.013344 6.722681 6.392485 7.133924 7.893660 4.153895 2.927391 2.321875 1.788700 0.000000 4.019730 2.851631 2.838119 2.688103 2.522117 4.655043 4.138677 4.753807 3.809707 2.177351 1.088625 3.413391 2.138508 3.878123 3.391269 2.678884 4.590515 4.648840 4.647981 5.462633 5.437925 0.000000 6.036276 6.050813 6.030661 2.699921 4.053190 6.032681 2.615100 4.129688 4.667843 2.184798 3.417259 1.087445 3.876462 2.128943 3.384368 5.367581 6.943714 2.397001 2.501781 4.623261 4.684094 4.338026 0.000000 9.643096 8.314864 8.218264 4.195920 3.270335 1.016237 4.038002 2.630430 2.066814 5.509989 6.091816 6.589612 7.485130 7.895663 8.285068 8.316022 2.105427 4.642227 4.671044 2.693530 2.712442 5.640669 6.582699 0.000000 4.758589 5.542532 5.526321 4.580902 5.793209 8.050371 4.960087 6.456957 6.713372 3.432875 3.875891 2.154366 3.400108 1.086069 2.153849 4.651902 8.710904 4.742132 4.837833 6.968360 7.036519 4.964162 2.441607 8.739376 0.000000 2.389292 3.717341 3.708604 5.286597 6.115702 8.493569 6.220420 7.548523 7.308343 3.917828 3.407794 3.393090 2.165933 2.142665 1.086468 2.724988 8.761968 6.227122 6.296446 8.159119 8.204643 4.294098 4.264247 9.361554 2.462851 0.000000 9.569653 7.997077 7.879635 5.291014 3.997082 2.083955 5.683187 4.551060 3.358157 6.361741 6.448251 7.673417 7.760035 8.804601 8.842426 8.205217 1.094013 6.346552 6.370596 4.747893 4.745251 5.659801 7.954606 2.277818 9.783911 9.851969 0.000000 8.127584 6.418114 6.612428 4.281219 2.972180 2.094389 4.978024 4.196682 2.800220 5.178581 5.100858 6.544087 6.371083 7.576185 7.502042 6.766873 1.094401 5.807839 5.542464 4.763567 4.397795 4.262790 6.963097 2.826348 8.592147 8.484290 1.771798 0.000000 8.052872 6.660230 6.258304 4.278065 2.960003 2.094420 4.983161 4.213572 2.802460 5.141714 5.058264 6.489845 6.308829 7.505611 7.428004 6.704580 1.094427 5.530958 5.825265 4.441369 4.769242 4.241149 6.914078 2.836768 8.515673 8.402177 1.771602 1.781969 0.000000 0.8018957 0.2419428 0.1929814 -14.01428 -10.12891 -9.96947 -9.94672 -9.94534 -9.92881 -9.92667 -9.91636 -9.90040 -9.89915 -9.89662 -9.89194 -1.20312 -1.10903 -1.10635 -0.97723 -0.87824 -0.80425 -0.76677 -0.74365 -0.70423 -0.67664 -0.64143 -0.62269 -0.59752 -0.57522 -0.55361 -0.53223 -0.50987 -0.50925 -0.50315 -0.47850 -0.46957 -0.45020 -0.44868 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1.13097 0.86128 1.02785 0.90383 1.40888 1.29566 1.23180 0.49793 0.41286 0.38062 1.15903 0.83108 0.82091 0.68515 0.98255 0.89653 1.24395 0.09439 0.04635 0.41115 1.15970 0.83030 0.88531 0.77089 0.99408 0.98137 0.95640 0.05536 0.09204 0.30220 1.15900 0.83134 0.81436 0.68190 0.97022 0.95641 1.22430 0.15704 0.06814 0.48951 1.17422 0.81423 0.73533 0.60990 0.82337 0.88597 0.97168 0.05642 0.10517 0.22722 1.17416 0.81416 0.72482 0.63974 0.91143 0.86520 0.94753 0.16395 0.09758 0.26785 1.17427 0.81429 0.77221 0.23093 0.87782 0.87895 0.84087 0.02188 0.06321 0.18478 1.17430 0.81409 0.76700 0.23927 0.84472 0.95631 0.81172 -0.06540 -0.16647 0.18610 1.17425 0.81399 0.74298 0.57275 0.91047 0.94861 0.79420 0.07260 0.24610 0.23854 1.17429 0.81412 0.74737 0.52474 0.93470 0.91194 0.80349 0.06362 0.12864 0.27749 1.17424 0.81401 0.75479 0.37707 0.91943 0.90268 0.83196 -0.16379 -0.17078 0.23414 1.17437 0.81408 0.75378 0.51866 0.92358 0.94420 0.75782 -0.02330 0.11414 0.24226 1.17429 0.81408 0.74632 0.55463 0.95354 0.90885 0.78816 0.19716 0.04603 0.25017 1.17471 0.81373 0.82192 0.27526 0.79379 0.85058 0.71028 0.11083 0.11645 0.08477 1.17420 0.81443 0.73562 0.68026 0.95744 0.78335 0.97209 0.19060 0.08239 0.23187 0.51840 0.24183 0.51839 0.23764 0.51552 0.22903 0.51551 0.22773 0.51174 0.19707 0.52192 0.23826 0.49774 0.18772 0.52016 0.24940 0.51697 0.22176 0.51598 0.27482 0.51415 0.23935 0.51400 0.23772 -8.7783 -2.7956 0.0836 9.2131 -77.0263 -89.8505 -102.2536 -8.9293 0.0101 -0.0529 12.6839 -0.1404 -12.5435 -8.9293 0.0101 -0.0529 -154.7429 -5.2641 -0.8333 -18.6551 -3.3471 2.3978 6.0790 1.4590 0.8918 -1.3117 -4145.6608 -1451.2353 -190.1165 -187.0780 -7.6622 -35.1263 -2.3187 1.2783 1.1887 -950.3468 -856.4638 -304.9194 2.8819 0.4792 31.6140 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.13300959999987 AuxInfo=1/0/N:17,14,15,12,8,7,11,13,10,9,16,1,2,3,6,5,4/E:(12,13,14)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,16.2/rA:29FFFNN2NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;;s4;s7;s5s6s8;s4;s10;s10;s11;s12;s13s14;s1s2s3s13;s6;s7;s7;s8;s8;s11;s12;s6;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268882 0.000000 2.268523 2.260493 0.000000 6.133543 5.269023 5.273568 0.000000 6.485815 5.237674 5.232569 1.422073 0.000000 8.685140 7.199270 7.180205 3.539271 2.373005 0.000000 7.445988 6.704210 6.694904 1.488861 2.431040 3.733114 0.000000 8.500103 7.461871 7.450700 2.384867 2.410125 2.550514 1.557938 0.000000 7.809028 6.524547 6.511336 2.209785 1.325457 1.377073 2.399994 1.532328 0.000000 4.886714 4.338058 4.339857 1.385750 2.442237 4.775881 2.559722 3.741895 3.520060 0.000000 3.725075 2.997978 2.999896 2.441650 2.839164 5.164648 3.849920 4.781397 4.138838 1.426742 0.000000 5.057474 5.036690 5.037168 2.447643 3.755665 5.986133 2.987307 4.467484 4.650513 1.431183 2.460759 0.000000 2.438078 2.442296 2.442850 3.718152 4.247265 6.567071 5.007948 6.098566 5.542194 2.448684 1.408326 2.810635 0.000000 4.186507 4.707113 4.706575 3.728370 4.903248 7.224802 4.394801 5.863187 5.932385 2.461064 2.828279 1.407678 2.424839 0.000000 2.774083 3.540599 3.539922 4.248573 5.127589 7.499779 5.258596 6.582724 6.330857 2.862833 2.471396 2.458849 1.416170 1.412466 0.000000 1.416758 1.425791 1.425857 4.933163 5.137397 7.289401 6.326683 7.254152 6.462589 3.808442 2.491697 4.312078 1.501641 3.809210 2.529165 0.000000 8.413454 6.745268 6.727436 4.260183 2.862648 1.466264 4.852742 3.905423 2.480055 5.252830 5.243128 6.611157 6.569725 7.693286 7.701867 6.996837 0.000000 7.637930 7.193389 6.893676 2.145568 3.166673 4.435077 1.107557 2.227268 3.159379 2.889862 4.218935 2.988988 5.238292 4.330122 5.314761 6.608390 5.558583 0.000000 7.671396 6.941274 7.215402 2.144729 3.186643 4.460401 1.106867 2.227055 3.179728 2.906453 4.245868 2.997980 5.267656 4.346005 5.339629 6.641999 5.587240 1.792839 0.000000 9.190302 8.276873 8.018310 3.162415 3.159347 2.888988 2.223797 1.104840 2.192587 4.459906 5.506389 5.092841 6.800498 6.478577 7.244995 7.956031 4.280122 2.393953 2.980922 0.000000 9.188815 8.024858 8.262150 3.140787 3.146210 2.896762 2.223573 1.105030 2.190885 4.450151 5.498631 5.087770 6.796535 6.477056 7.243519 7.952598 4.280922 2.996549 2.393593 1.786834 0.000000 4.105920 2.875378 2.877148 2.665308 2.469219 4.579753 4.153762 4.749033 3.784641 2.174154 1.092208 3.445718 2.190216 3.920410 3.466255 2.712957 4.408780 4.646735 4.675448 5.471431 5.461847 0.000000 6.120179 6.101284 6.101896 2.702210 4.120526 6.122141 2.645579 4.203339 4.746281 2.197815 3.458415 1.094886 3.905418 2.167012 3.442614 5.406927 6.958694 2.465266 2.455789 4.739375 4.733904 4.356833 0.000000 9.672658 8.200886 8.179964 4.269688 3.270013 1.016613 4.146534 2.714548 2.066513 5.584894 6.101578 6.697034 7.509198 7.996369 8.375967 8.283933 2.161782 4.787640 4.808991 2.808000 2.823301 5.571419 6.698333 0.000000 4.826753 5.621408 5.620204 4.608461 5.873173 8.143779 5.029410 6.562291 6.814125 3.448900 3.923988 2.164211 3.421661 1.095729 2.172686 4.697296 8.701519 4.832782 4.843514 7.120436 7.120948 5.016087 2.479390 8.860598 0.000000 2.405536 3.792502 3.791005 5.340930 6.192049 8.560620 6.328656 7.671891 7.412494 3.955187 3.457497 3.452469 2.185429 2.189332 1.092397 2.750742 8.698907 6.340341 6.366249 8.322869 8.323020 4.366609 4.347471 9.450442 2.520423 0.000000 9.422197 7.695165 7.672112 5.314563 3.938919 2.107464 5.778135 4.657607 3.378245 6.347856 6.335947 7.693941 7.648112 8.792745 8.798800 8.008601 1.102486 6.463045 6.494023 4.897211 4.904777 5.473774 8.000805 2.346657 9.795597 9.788643 0.000000 7.928329 6.080054 6.389410 4.239913 2.867069 2.128135 5.010995 4.258452 2.805161 5.084317 4.923634 6.466741 6.190493 7.462453 7.370212 6.524011 1.106519 5.847947 5.596404 4.862701 4.518882 4.038316 6.904391 2.891049 8.493041 8.332036 1.800622 0.000000 7.891436 6.369857 6.031122 4.236099 2.859807 2.127312 5.001819 4.259486 2.801964 5.066078 4.898051 6.446270 6.159101 7.435506 7.338644 6.489262 1.106351 5.554729 5.862392 4.529416 4.864196 4.013706 6.888710 2.896287 8.465878 8.297767 1.800038 1.782980 0.000000 0.7612709 0.2430806 0.1917128 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7036 LenP2D= 23144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.66D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -888.784853346574 -888.848174511936 -0.063321165362 -889.058547687313 -0.210373175376 -889.065387463226 -0.006839775913 -889.074216982385 -0.008829519159 -889.076334927328 -0.002117944944 -889.076513368402 -0.000178441074 -889.076532481119 -0.000019112717 -889.076542518390 -0.000010037271 -889.076542150904 0.000000367486 -889.076543016550 -0.000000865647 -889.076543052002 -0.000000035451 -889.076543077509 -0.000000025508 -889.076543078945 -0.000000001436 -889.076543079045 -0.000000000099 -889.076543079080 -0.000000000035 -889.076543079077 0.000000000003 -889.076543079 17 8.862560827625e+02 -4.505466908809e+03 1.520640770476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739642. IVT= 134232 IEndB= 134232 NGot= 2818572288 MDV= 2639539987 LenX= 2639539987 LenY= 2639501910 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.45366025e+00 -1.09985635e+00 3.28851400e-02 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 9 9 9 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.040015476 -0.016561522 0.002102791 -0.009389934 0.024699769 -0.039426036 -0.010350628 0.028282440 0.038032588 0.024930973 -0.025037825 -0.001284222 0.005482256 0.046134954 0.000373294 -0.011322152 0.000650412 0.000096130 -0.004781802 -0.021761605 0.000618421 -0.010081935 0.000730240 -0.000442504 -0.027915491 0.005128827 0.000959632 0.012495426 0.001844921 -0.000025371 -0.004288053 0.019042429 -0.000689197 -0.006973082 -0.013368943 -0.000368169 -0.003218888 -0.006490455 -0.000953748 -0.003403861 0.000193030 -0.000287894 0.021324318 -0.008922993 0.000879155 -0.015860273 -0.025325682 0.000210681 0.002338421 0.009251365 0.000421190 0.004766376 -0.006190065 0.004076671 0.004178016 -0.005891096 -0.004095320 -0.006071759 -0.002834364 0.003540974 -0.006188509 -0.002605738 -0.003592987 -0.006084654 0.001665910 0.000072571 -0.005443872 -0.003110987 -0.000060033 0.001316151 -0.005667310 -0.000178880 0.001578533 -0.005489939 0.000275885 0.005367258 0.001660390 0.000061461 -0.005128083 0.002818640 0.000278736 0.006227433 0.003664789 -0.004992609 0.006482341 0.003490411 0.004396790 0.046134954 0.012868205 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -889.094905446030 -889.095033674509 -0.000128228480 -889.094978647894 0.000055026615 -889.095051612405 -0.000072964510 -889.095055070450 -0.000003458045 -889.095136556432 -0.000081485982 -889.095136726869 -0.000000170437 -889.095136779352 -0.000000052482 -889.095136964314 -0.000000184962 -889.095136980172 -0.000000015858 -889.095136982085 -0.000000001914 -889.095136982183 -0.000000000098 -889.095136982169 0.000000000014 -889.095136982 13 8.849966977623e+02 -4.470889346055e+03 1.504297369639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739642. IVT= 134232 IEndB= 134232 NGot= 2818572288 MDV= 2639539987 LenX= 2639539987 LenY= 2639501910 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13102 0.86125 1.03006 0.90983 1.10309 1.40306 1.40598 0.32933 0.49391 0.50477 1.13103 0.86125 1.02992 0.91515 1.40320 1.29738 1.20628 0.50480 0.43153 0.39260 1.13103 0.86125 1.02992 0.91515 1.40214 1.29719 1.20752 0.50422 0.43150 0.39335 1.15915 0.83105 0.81877 0.72839 0.96201 0.87012 1.23675 0.10302 0.08890 0.42428 1.15989 0.83015 0.89374 0.81006 0.97303 0.94190 0.95357 0.06890 0.11333 0.31870 1.15905 0.83133 0.81393 0.70022 0.96819 0.94475 1.21863 0.15912 0.08415 0.49214 1.17432 0.81425 0.73468 0.63602 0.80272 0.86754 0.96317 0.05923 0.10707 0.21923 1.17425 0.81420 0.72359 0.66475 0.89828 0.84442 0.94170 0.16651 0.09730 0.24829 1.17436 0.81431 0.77392 0.25623 0.86781 0.86822 0.82457 0.00277 0.04287 0.19329 1.17436 0.81411 0.76761 0.27845 0.83258 0.95082 0.80292 -0.07139 -0.18116 0.19171 1.17428 0.81400 0.74389 0.58616 0.90434 0.94369 0.78990 0.07183 0.23082 0.23823 1.17432 0.81415 0.74678 0.53764 0.92594 0.90419 0.80229 0.06507 0.12643 0.28136 1.17429 0.81404 0.75489 0.39828 0.91159 0.88792 0.82942 -0.17644 -0.18541 0.24099 1.17441 0.81411 0.75408 0.52952 0.91597 0.93732 0.75221 -0.02806 0.10697 0.24488 1.17433 0.81412 0.74611 0.56815 0.94775 0.89423 0.78615 0.18684 0.05466 0.25386 1.17492 0.81365 0.81593 0.37513 0.75483 0.83297 0.68406 0.10650 0.11067 0.08395 1.17426 0.81443 0.73506 0.69046 0.94322 0.77383 0.96678 0.18668 0.09100 0.23158 0.51332 0.24705 0.51359 0.24665 0.51026 0.24018 0.51027 0.23912 0.50773 0.19522 0.51790 0.24663 0.49662 0.19026 0.51602 0.25996 0.51253 0.22605 0.51218 0.27929 0.50857 0.24224 0.50858 0.24157 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 F F F N N N C C C C C C C C C C C H H H H H H H H H H H H -0.172303 -0.173153 -0.173268 -0.222446 -0.063264 -0.371519 -0.378238 -0.573281 0.181671 0.439978 -0.497148 -0.378171 0.350434 -0.201407 -0.426206 0.247390 -0.607285 0.239623 0.239765 0.249561 0.250611 0.297048 0.235473 0.313119 0.224029 0.261416 0.208531 0.249188 0.249849 0.00000 -3.56266515e+00 -1.20346519e+00 1.28269742e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.0554 -3.0589 0.0326 9.5581 -76.4670 -89.4303 -103.1550 -9.8367 -0.1706 -0.0228 13.2171 0.2538 -13.4709 -9.8367 -0.1706 -0.0228 -154.6098 -8.6930 -2.3425 -22.8790 -7.9223 -0.1887 7.6916 0.4931 -0.6853 -0.4940 -4098.7776 -1515.0577 -196.5422 -209.6445 -8.8819 -61.4912 -2.2541 -4.7286 -2.9938 -956.1433 -859.6650 -320.5419 -0.4366 -1.8257 26.5520 0 -889.095137 5.532E-9 4.219E-4 9.8265846,0.1886829,-10.0152675,-7.3133384,-0.1268599,-0.0169501 C01 [X(C11H12F3N3)] -3.5626652 -1.2034652 0.012827 @ -0.000709462 0.000363473 -0.000032119 0.000017099 -0.000040982 0.000160458 -0.000040605 -0.000065628 -0.000149484 0.000205863 -0.001867656 0.000286650 -0.000108702 0.001572689 -0.000045481 0.000083375 -0.000761297 -0.000069162 0.000258854 0.000651976 -0.000191143 0.000777219 0.000563507 0.000083202 -0.000158970 -0.001194733 -0.000013328 -0.001105575 0.000359889 -0.000137628 -0.000152863 -0.000593601 0.000045197 0.000234396 0.000292145 0.000007650 0.000385344 0.001068448 0.000008734 0.000185264 -0.000363370 0.000013828 -0.000491265 -0.000144311 0.000007097 0.000790098 -0.000677805 0.000002462 0.000079040 0.000344570 0.000019346 -0.000189794 0.000097347 -0.000095625 -0.000218667 0.000026384 0.000158844 0.000038047 -0.000013593 -0.000116066 0.000061954 0.000034303 0.000071462 0.000156943 0.000046727 -0.000039021 0.000037795 0.000016438 0.000000473 0.000056708 0.000139824 0.000031118 -0.000072688 0.000120813 -0.000010572 -0.000120234 0.000001462 -0.000005340 0.000241603 -0.000075498 -0.000024245 -0.000129313 0.000050894 0.000153005 -0.000111462 0.000047586 -0.000120312 231.13300959999987 AuxInfo=1/0/N:17,14,15,12,8,7,11,13,10,9,16,1,2,3,6,5,4/E:(12,13,14)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,16.2/rA:29FFFNN2NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;;s4;s7;s5s6s8;s4;s10;s10;s11;s12;s13s14;s1s2s3s13;s6;s7;s7;s8;s8;s11;s12;s6;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000134372 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H12F3N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.13300959999987 0 1 AuxInfo=1/0/N:17,14,15,12,8,7,11,13,10,9,16,1,2,3,6,5,4/E:(12,13,14)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,16.2/rA:29FFFNN2NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;;s4;s7;s5s6s8;s4;s10;s10;s11;s12;s13s14;s1s2s3s13;s6;s7;s7;s8;s8;s11;s12;s6;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13933.inp" -scrdir="/scratch/" chk=000134372-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 000134372 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 19 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001852 0.000423 0.066321 0.020311 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.053077e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1192.5001553722 194 456 194 63 63 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.13300959999987 AuxInfo=1/0/N:17,14,15,12,8,7,11,13,10,9,16,1,2,3,6,5,4/E:(12,13,14)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,16.2/rA:29FFFNN2NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;;s4;s7;s5s6s8;s4;s10;s10;s11;s12;s13s14;s1s2s3s13;s6;s7;s7;s8;s8;s11;s12;s6;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268881 0.000000 2.268522 2.260493 0.000000 6.133542 5.269022 5.273567 0.000000 6.485815 5.237673 5.232569 1.422073 0.000000 8.685140 7.199270 7.180205 3.539272 2.373005 0.000000 7.445988 6.704209 6.694904 1.488862 2.431039 3.733114 0.000000 8.500103 7.461871 7.450701 2.384867 2.410126 2.550514 1.557937 0.000000 7.809028 6.524546 6.511336 2.209785 1.325457 1.377074 2.399993 1.532329 0.000000 4.886715 4.338058 4.339858 1.385749 2.442237 4.775882 2.559721 3.741895 3.520060 0.000000 3.725075 2.997978 2.999896 2.441649 2.839164 5.164649 3.849919 4.781397 4.138837 1.426742 0.000000 5.057474 5.036690 5.037168 2.447642 3.755665 5.986133 2.987307 4.467484 4.650512 1.431182 2.460759 0.000000 2.438078 2.442296 2.442850 3.718152 4.247265 6.567072 5.007948 6.098567 5.542194 2.448685 1.408326 2.810635 0.000000 4.186506 4.707112 4.706574 3.728369 4.903248 7.224802 4.394802 5.863187 5.932385 2.461064 2.828279 1.407678 2.424839 0.000000 2.774083 3.540599 3.539923 4.248573 5.127589 7.499780 5.258597 6.582725 6.330857 2.862833 2.471397 2.458849 1.416171 1.412466 0.000000 1.416758 1.425790 1.425857 4.933162 5.137397 7.289401 6.326682 7.254152 6.462588 3.808442 2.491696 4.312078 1.501641 3.809210 2.529166 0.000000 8.413453 6.745268 6.727436 4.260183 2.862648 1.466264 4.852742 3.905423 2.480054 5.252830 5.243128 6.611156 6.569725 7.693286 7.701867 6.996836 0.000000 7.637930 7.193389 6.893676 2.145569 3.166673 4.435077 1.107558 2.227268 3.159379 2.889861 4.218935 2.988988 5.238292 4.330122 5.314761 6.608390 5.558583 0.000000 7.671396 6.941274 7.215402 2.144730 3.186643 4.460402 1.106867 2.227055 3.179728 2.906452 4.245868 2.997980 5.267656 4.346005 5.339629 6.641999 5.587240 1.792840 0.000000 9.190303 8.276873 8.018310 3.162416 3.159348 2.888988 2.223797 1.104840 2.192588 4.459906 5.506389 5.092841 6.800498 6.478577 7.244996 7.956031 4.280122 2.393954 2.980922 0.000000 9.188815 8.024857 8.262149 3.140788 3.146210 2.896762 2.223573 1.105030 2.190885 4.450150 5.498630 5.087769 6.796535 6.477056 7.243519 7.952597 4.280922 2.996549 2.393592 1.786834 0.000000 4.105919 2.875378 2.877148 2.665307 2.469219 4.579753 4.153762 4.749034 3.784640 2.174155 1.092207 3.445718 2.190216 3.920409 3.466255 2.712956 4.408780 4.646735 4.675448 5.471431 5.461847 0.000000 6.120179 6.101283 6.101896 2.702210 4.120526 6.122142 2.645580 4.203339 4.746281 2.197814 3.458415 1.094885 3.905418 2.167012 3.442613 5.406927 6.958694 2.465266 2.455789 4.739376 4.733904 4.356833 0.000000 9.672658 8.200886 8.179964 4.269688 3.270014 1.016613 4.146533 2.714548 2.066514 5.584895 6.101578 6.697034 7.509199 7.996369 8.375968 8.283933 2.161783 4.787640 4.808992 2.808000 2.823301 5.571420 6.698333 0.000000 4.826753 5.621407 5.620204 4.608461 5.873172 8.143779 5.029409 6.562290 6.814125 3.448900 3.923987 2.164211 3.421661 1.095729 2.172685 4.697296 8.701518 4.832781 4.843513 7.120436 7.120947 5.016086 2.479389 8.860598 0.000000 2.405536 3.792502 3.791005 5.340930 6.192049 8.560621 6.328657 7.671891 7.412494 3.955188 3.457498 3.452469 2.185428 2.189333 1.092397 2.750742 8.698907 6.340341 6.366250 8.322869 8.323020 4.366609 4.347471 9.450443 2.520423 0.000000 9.422197 7.695164 7.672112 5.314563 3.938919 2.107463 5.778134 4.657607 3.378245 6.347856 6.335947 7.693941 7.648111 8.792744 8.798800 8.008600 1.102486 6.463045 6.494023 4.897211 4.904777 5.473774 8.000805 2.346657 9.795597 9.788643 0.000000 7.928328 6.080054 6.389410 4.239912 2.867069 2.128134 5.010994 4.258452 2.805161 5.084317 4.923633 6.466740 6.190493 7.462453 7.370212 6.524010 1.106519 5.847947 5.596404 4.862700 4.518882 4.038316 6.904391 2.891049 8.493041 8.332036 1.800622 0.000000 7.891436 6.369857 6.031122 4.236099 2.859807 2.127312 5.001819 4.259487 2.801964 5.066078 4.898051 6.446270 6.159102 7.435506 7.338644 6.489261 1.106351 5.554729 5.862392 4.529416 4.864197 4.013706 6.888710 2.896288 8.465878 8.297768 1.800037 1.782980 0.000000 C11H12F3N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.13300959999987 AuxInfo=1/0/N:17,14,15,12,8,7,11,13,10,9,16,1,2,3,6,5,4/E:(12,13,14)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,16.2/rA:29FFFNN2NCCC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;;s4;s7;s5s6s8;s4;s10;s10;s11;s12;s13s14;s1s2s3s13;s6;s7;s7;s8;s8;s11;s12;s6;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7612709 0.2430806 0.1917128 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= 8001 NPrTT= 41434 LenC2= 7036 LenP2D= 23144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.66D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -888.810464351234 -888.844595789678 -0.034131438444 -889.075289315681 -0.230693526003 -889.086057392374 -0.010768076694 -889.092694543607 -0.006637151233 -889.094867889761 -0.002173346154 -889.095036662568 -0.000168772807 -889.095066490192 -0.000029827625 -889.095067831451 -0.000001341259 -889.095147197581 -0.000079366130 -889.095147497853 -0.000000300272 -889.095147414380 0.000000083473 -889.095147580053 -0.000000165673 -889.095147590891 -0.000000010838 -889.095147591802 -0.000000000910 -889.095147591858 -0.000000000056 -889.095147591881 -0.000000000023 -889.095147592 17 8.849966185474e+02 -4.470889214242e+03 1.504297292731e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614134. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.17D-15 1.11D-09 XBig12= 5.97D+02 2.04D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.17D-15 1.11D-09 XBig12= 1.28D+02 2.77D+00. 87 vectors produced by pass 2 Test12= 9.17D-15 1.11D-09 XBig12= 6.10D-01 9.03D-02. 87 vectors produced by pass 3 Test12= 9.17D-15 1.11D-09 XBig12= 4.47D-04 2.64D-03. 67 vectors produced by pass 4 Test12= 9.17D-15 1.11D-09 XBig12= 1.00D-07 2.91D-05. 10 vectors produced by pass 5 Test12= 9.17D-15 1.11D-09 XBig12= 9.65D-12 3.17D-07. 3 vectors produced by pass 6 Test12= 9.17D-15 1.11D-09 XBig12= 1.86D-15 8.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 428 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.624 23.528 158.606 -0.087 -0.167 75.633 428.285 49.603 290.769 -0.337 -0.512 122.631 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1481.800S 2017-07-13T00:23:55.000+02:00 -24.28600 -24.27878 -24.27877 -14.04889 -14.03677 -14.01848 -10.13027 -9.97771 -9.95671 -9.95059 -9.93816 -9.93538 -9.92506 -9.90717 -9.90553 -9.90175 -9.90010 -1.16441 -1.09091 -1.08370 -0.94642 -0.87203 -0.79629 -0.75979 -0.73112 -0.70149 -0.67194 -0.63969 -0.62017 -0.59408 -0.57036 -0.54543 -0.52591 -0.49980 -0.49150 -0.49045 -0.46833 -0.45738 -0.44717 -0.43923 -0.43534 -0.40414 -0.39989 -0.38180 -0.37803 -0.37256 -0.36819 -0.36652 -0.36564 -0.35389 -0.34618 -0.33981 -0.33732 -0.33611 -0.32150 -0.32133 -0.31380 -0.30402 -0.26675 -0.24242 -0.23047 -0.21881 -0.14916 -0.05272 -0.03057 -0.00643 0.02563 0.05077 0.06165 0.06720 0.06862 0.07003 0.07836 0.09754 0.10921 0.11785 0.12083 0.12797 0.13690 0.14325 0.15684 0.16102 0.16978 0.17395 0.17918 0.18415 0.20312 0.22092 0.22429 0.23094 0.23321 0.23491 0.25284 0.25425 0.26070 0.27040 0.27561 0.27742 0.29926 0.30342 0.30435 0.32081 0.32844 0.33375 0.34508 0.35434 0.36283 0.36840 0.37145 0.38651 0.38941 0.39393 0.40193 0.41575 0.42361 0.42942 0.44293 0.44760 0.46267 0.47024 0.47153 0.49019 0.49339 0.50392 0.54732 0.57284 0.58909 0.60694 0.62274 0.63321 0.63474 0.65747 0.66966 0.68465 0.69426 0.71887 0.75352 0.78171 0.79332 0.80233 0.82130 0.83272 0.87604 0.89755 0.90631 0.91765 0.93296 0.96031 0.96839 0.97323 0.99082 1.00264 1.02129 1.03200 1.04331 1.05256 1.05868 1.06474 1.09222 1.10406 1.10756 1.13659 1.15004 1.15168 1.18691 1.19832 1.23501 1.29973 1.34753 1.39052 1.43048 1.45568 1.48052 1.56423 1.78060 1.88244 2.20514 22.24080 22.43031 22.43644 22.52638 22.54514 22.56844 22.57478 22.62765 22.65408 22.72367 22.78145 31.48247 31.51985 31.55151 52.91662 52.95763 53.08220 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 F F F N N N C C C C C C C C C C C H H H H H H H H H H H H -0.172299 -0.173152 -0.173269 -0.222478 -0.063246 -0.371503 -0.378273 -0.573282 0.181651 0.440016 -0.497166 -0.378182 0.350423 -0.201396 -0.426247 0.247393 -0.607313 0.239635 0.239776 0.249568 0.250620 0.297074 0.235472 0.313122 0.224030 0.261437 0.208539 0.249195 0.249854 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 F F F N N N C C C C C C C C C C C -0.172299 -0.173152 -0.173269 -0.222478 -0.063246 -0.058381 0.101137 -0.073094 0.181651 0.440016 -0.200091 -0.142710 0.350423 0.022635 -0.164810 0.247393 0.100275 0.00000 -3.58695725e+00 1.12913341e+00 -2.57628250e-02 2.29623713e+02 2.35275924e+01 1.58605856e+02 -8.71951595e-02 -1.66933000e-01 7.56331508e+01 -16.8515 -7.1396 -0.0006 -0.0005 0.0003 3.7090 6.8741 21.7278 46.1098 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.1137 17.8972 46.0678 63.0367 69.1748 94.0817 128.2664 144.2213 151.3597 208.0612 225.5066 230.4280 277.7785 304.8088 325.1701 337.3831 371.2714 433.7183 435.5097 464.9216 478.8858 492.6705 529.5468 607.4745 615.1394 650.7567 680.6213 692.6994 737.0012 779.2226 823.7845 833.2745 868.7519 891.4693 903.4615 964.9860 972.7482 979.7835 988.5379 1001.8332 1010.8014 1045.8670 1048.0048 1065.5518 1088.9313 1115.2909 1128.0307 1148.8037 1167.6364 1186.2176 1219.8968 1246.3925 1258.9838 1303.8978 1310.1171 1320.4428 1386.1504 1405.9217 1439.5341 1454.5274 1460.1227 1465.5845 1488.6255 1491.0738 1504.5236 1521.4541 1581.3019 1623.6219 1643.7852 2967.8922 2973.6128 3006.3551 3015.6114 3046.9362 3062.7961 3103.8185 3133.1924 3156.5255 3183.9582 3186.5671 3617.7460 11.5495 2.6108 3.5688 1.6057 5.7584 1.6835 4.2803 3.9323 5.0084 4.4534 4.4081 1.4236 8.8822 6.8350 2.7286 7.6395 7.9138 4.6977 5.3790 4.7008 4.5210 3.4395 7.7632 12.0799 5.5655 7.2958 4.4396 2.1202 9.1150 1.5455 7.0259 1.2720 1.4307 1.4706 4.0766 1.3227 5.6516 10.8832 4.8837 5.1207 4.0213 1.6522 3.1567 3.1762 3.4381 1.9076 1.2825 1.1402 1.7121 1.0870 1.1069 2.2195 1.7282 1.5680 1.9954 1.4416 3.2566 4.3846 1.1842 1.0393 2.2682 1.3306 1.3865 1.1172 2.0657 2.3265 6.0891 6.7683 7.3776 1.0577 1.0350 1.0610 1.1069 1.1012 1.1049 1.1003 1.0865 1.0942 1.0932 1.0944 1.0786 0.0018 0.0005 0.0045 0.0038 0.0162 0.0088 0.0415 0.0482 0.0676 0.1136 0.1321 0.0445 0.4038 0.3741 0.1700 0.5123 0.6427 0.5207 0.6011 0.5987 0.6109 0.4919 1.2826 2.6265 1.2408 1.8204 1.2117 0.5994 2.9171 0.5529 2.8092 0.5204 0.6362 0.6886 1.9605 0.7257 3.1508 6.1555 2.8118 3.0281 2.4207 1.0648 2.0428 2.1248 2.4020 1.3980 0.9615 0.8866 1.3753 0.9012 0.9705 2.0315 1.6140 1.5707 2.0179 1.4810 3.6866 5.1063 1.4459 1.2955 2.8491 1.6840 1.8103 1.4634 2.7549 3.1730 8.9708 10.5123 11.7451 5.4893 5.3920 5.6500 5.9307 6.0232 6.1069 6.2454 6.2843 6.4235 6.5294 6.5473 8.3175 0.4356 16.7682 3.7312 4.5654 0.6193 4.3913 0.9055 8.1480 0.1853 1.2506 5.2423 84.5269 0.9233 0.0087 11.4283 6.4248 4.2334 6.4201 0.4960 2.5971 6.2006 0.0331 1.7677 18.7910 1.0798 13.1965 0.6355 26.1507 53.2104 78.7217 13.0201 0.9906 0.2866 40.9464 4.6169 5.1505 20.5478 214.9358 72.7536 106.0328 100.1824 0.1732 6.2403 20.3086 75.4560 4.5386 1.4451 0.4061 7.0508 1.6389 0.1737 158.2360 43.8891 74.0092 68.6873 6.7408 24.6769 39.7149 27.1970 14.3661 70.4257 0.6080 23.7379 10.1476 58.0877 248.6614 11.3457 693.5372 86.0146 43.2275 54.5244 48.8520 17.8247 33.1676 23.5656 24.5316 15.5693 18.3182 0.7501 2.9653 88.4486 9 9 9 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.40 -0.28 -0.23 -0.22 0.28 0.23 -0.22 0.00 0.00 0.11 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