Gaussian 09 GINC-KIMIK2064 CBGUSER 000051091 EM64L-G09RevD.01 16-May-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 310.5988095999998 0 1 AuxInfo=1/0/N:13,14,16,17,18,11,19,12,20,15,21,1,2,3,4,10,6,8,9,7,5/E:(1,2)(3,4)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2,19.2,21.1/rA:28ClFFFO1N2NNN2N2C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s7;;s9;;s6s11;s11;s11;s6s7s9;s13;s14;s10s12;s1s16s17;s5s8;s2s3s4s20;s13;s14;s16;s17;s18;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25137.inp" -scrdir="/scratch/" chk=000051091.chk nprocshared=4 mem=3GB #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 000051091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 19 19 19 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 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 3 1 1 1 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 6 6 7 7 7 8 8 9 9 10 11 11 11 12 13 13 14 14 16 16 17 17 18 20 19 21 21 21 20 12 15 8 15 27 20 28 10 15 18 12 13 14 18 16 22 17 23 19 24 19 25 26 21 1.7208 1.3573 1.3574 1.3573 1.228 1.3389 1.3414 1.3593 1.4108 1.0112 1.3796 1.0141 1.3493 1.3476 1.3454 1.4469 1.3948 1.395 1.3679 1.395 1.0867 1.3948 1.0874 1.3949 1.0871 1.3948 1.0871 1.0821 1.4997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 8 15 7 7 20 10 9 12 12 13 6 6 11 11 11 16 11 11 17 6 6 7 13 13 19 14 14 19 10 10 12 1 1 16 5 5 8 2 2 2 3 3 4 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 15 15 27 27 20 28 28 15 18 13 14 14 11 18 18 16 22 22 17 23 23 7 9 9 19 24 24 19 25 25 12 26 26 16 17 17 8 21 21 3 4 20 4 20 20 114.4048 119.0328 118.6646 119.7673 118.1386 116.7405 125.1183 117.8026 118.7758 119.99 120.007 120.003 115.7735 122.3351 121.8913 119.9932 122.3416 117.6502 119.9955 121.8014 118.2004 117.0377 126.0794 116.8829 120.0047 119.2198 120.7748 120.0103 119.2128 120.7767 120.6024 114.6564 124.7275 120.0008 120.0057 119.9934 126.1032 122.065 111.8304 106.9131 106.7882 111.8953 106.7753 112.0456 112.0667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 15 15 27 27 8 8 27 27 7 7 28 28 15 10 10 9 9 13 13 14 14 12 12 14 14 12 12 13 13 6 6 11 11 11 11 22 22 11 11 23 23 13 13 24 24 14 14 25 25 5 5 5 8 8 8 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 12 12 15 15 8 8 8 8 15 15 15 15 20 20 20 20 10 15 15 18 18 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 21 21 11 18 7 9 20 28 20 28 6 9 6 9 5 21 5 21 18 6 7 12 26 6 18 6 18 16 22 16 22 17 23 17 23 10 26 10 26 19 24 19 24 19 25 19 25 1 17 1 17 1 16 1 16 2 3 4 2 3 4 179.9093 -0.0027 -179.9446 0.0018 -103.9128 76.6403 94.1749 -85.272 14.1583 -165.7931 175.868 -4.0834 0.0023 179.5632 179.3984 -1.0407 -0.0114 0.0053 179.9518 0.0109 178.7216 -149.9049 30.0074 30.1333 -149.9544 -179.9574 1.4856 0.0044 -178.5526 179.9633 0.5802 0.0015 -179.3816 -0.0036 -178.5779 -179.9102 1.5155 -0.0087 -179.7054 178.6149 -1.0817 -0.0031 -179.8593 179.402 -0.4542 179.9513 0.0071 -0.3568 179.699 -179.9454 -0.0012 -0.0914 179.8527 179.5819 -60.3505 59.6601 0.0005 120.0681 -119.9213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54417 LenC2= 8684 LenP2D= 27981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.69D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00554 0.00780 0.01537 0.01609 0.01922 0.01950 0.02055 0.02113 0.02154 0.02156 0.02156 0.02157 0.02158 0.02160 0.02163 0.02168 0.02295 0.02363 0.02522 0.02638 0.03219 0.04572 0.10683 0.11039 0.15144 0.15605 0.15951 0.15994 0.16001 0.16020 0.16025 0.21761 0.22011 0.22296 0.23145 0.23601 0.23968 0.24500 0.24834 0.24976 0.25000 0.25008 0.25148 0.25246 0.25367 0.26005 0.26718 0.29762 0.31111 0.33162 0.35153 0.35169 0.35240 0.35275 0.35817 0.39714 0.42274 0.42455 0.45253 0.45472 0.46337 0.46479 0.46546 0.46910 0.47224 0.48907 0.49814 0.50378 0.51261 0.51452 0.52965 0.54334 0.55335 0.56692 0.57536 0.63845 0.94497 RFO step: Lambda=-1.13871748D-07. 1 2 0.00093150 0.00000079 0.00000040 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 3.43496 2.69824 2.63987 2.66249 2.36000 2.59012 2.56850 2.62751 2.63303 1.93256 2.62202 1.93583 2.58583 2.62195 2.58731 2.79720 2.68819 2.68871 2.69869 2.66265 2.06841 2.65981 2.06647 2.66410 2.06626 2.66503 2.06614 2.06204 2.94242 2.02223 2.10684 2.07737 2.05398 2.10079 2.05141 2.09971 2.02911 2.07827 2.12478 2.08387 2.07454 2.05284 2.07049 2.15980 2.10900 2.10799 2.06603 2.11019 2.07323 2.09973 2.07219 2.22513 1.98562 2.07306 2.10820 2.10192 2.07278 2.10755 2.10285 2.14079 1.99509 2.14718 2.07742 2.07898 2.12678 2.21017 2.11105 1.96186 1.87018 1.85993 1.96624 1.88238 1.94991 1.93061 -3.12957 0.00011 -3.13818 -0.02177 -1.17705 1.69933 1.63951 -1.76730 -0.15047 3.01297 -2.97124 0.19219 -0.18569 2.94052 -3.05471 0.07150 -0.00263 0.02345 3.14091 -0.01722 3.10760 -2.91851 0.23566 0.22589 -2.90312 -3.13647 0.02545 0.00233 -3.11894 3.13238 -0.00058 -0.00648 -3.13944 0.01878 -3.10458 -3.13551 0.02431 0.00293 -3.13408 3.12467 -0.01234 0.00522 -3.13154 3.13805 0.00129 3.13819 -0.00427 -0.00798 3.13275 3.14095 0.00023 -0.00545 3.13700 -3.01814 -0.91178 1.18544 0.13785 2.24421 -1.94176 -0.00014 0.00000 0.00000 0.00004 0.00009 0.00004 0.00000 0.00005 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00011 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00004 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00002 -0.00005 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00015 -0.00004 -0.00023 -0.00012 0.00001 -0.00001 -0.00008 0.00007 0.00009 0.00000 0.00009 -0.00002 -0.00008 -0.00007 0.00003 0.00002 -0.00003 -0.00003 -0.00008 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00011 0.00005 -0.00002 0.00001 0.00012 -0.00007 -0.00004 0.00017 0.00004 0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00002 0.00004 0.00000 0.00007 -0.00007 0.00000 0.00006 -0.00006 0.00001 -0.00006 0.00005 0.00003 -0.00007 0.00003 0.00004 -0.00006 0.00002 -0.00004 -0.00004 0.00008 0.00004 0.00003 -0.00007 -0.00016 0.00012 0.00004 0.00005 0.00000 -0.00014 0.00005 0.00003 0.00001 -0.00036 -0.00033 -0.00041 -0.00035 -0.00118 -0.00092 -0.00076 -0.00050 0.00085 0.00079 0.00046 0.00040 0.00018 0.00005 -0.00005 -0.00018 -0.00026 0.00066 0.00072 -0.00037 -0.00025 -0.00022 -0.00026 -0.00021 -0.00024 -0.00002 -0.00002 -0.00003 -0.00003 0.00004 0.00008 0.00006 0.00010 0.00069 0.00056 0.00073 0.00060 -0.00001 -0.00004 -0.00001 -0.00004 -0.00004 -0.00006 -0.00008 -0.00010 0.00002 0.00003 0.00005 0.00006 0.00001 -0.00001 0.00002 0.00001 0.00037 0.00036 0.00046 0.00049 0.00048 0.00058 -0.00026 0.00002 -0.00002 0.00018 0.00006 0.00005 0.00001 0.00001 -0.00009 -0.00002 -0.00005 -0.00001 0.00000 -0.00001 0.00015 0.00000 0.00002 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00005 0.00002 0.00004 0.00002 0.00001 -0.00002 -0.00001 -0.00009 0.00000 0.00001 -0.00002 0.00004 0.00012 0.00002 -0.00002 -0.00002 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00007 -0.00004 -0.00003 0.00008 -0.00004 -0.00004 -0.00002 -0.00003 0.00005 0.00007 0.00006 -0.00013 -0.00004 0.00005 -0.00002 0.00005 -0.00002 -0.00006 -0.00002 0.00010 -0.00006 -0.00040 -0.00003 0.00006 -0.00012 -0.00013 0.00046 -0.00040 0.00019 -0.00026 -0.00011 0.00001 0.00016 -0.00004 -0.00007 -0.00063 -0.00066 -0.00046 0.00037 0.00020 0.00035 0.00030 0.00010 -0.00029 0.00004 -0.00035 -0.00002 -0.00007 0.00004 -0.00001 0.00004 0.00003 -0.00002 -0.00003 -0.00009 -0.00004 0.00030 0.00036 -0.00004 0.00000 0.00000 0.00004 0.00001 0.00002 0.00001 0.00002 0.00006 0.00003 0.00002 -0.00001 -0.00004 -0.00001 -0.00005 -0.00002 0.00172 0.00181 0.00181 0.00175 0.00185 0.00185 -0.00040 -0.00002 -0.00025 0.00006 0.00007 0.00004 -0.00006 0.00009 0.00000 -0.00002 0.00004 -0.00003 -0.00009 -0.00008 0.00018 0.00002 -0.00001 -0.00002 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00005 0.00002 0.00006 0.00003 0.00001 -0.00013 0.00004 -0.00011 0.00001 0.00013 -0.00009 -0.00001 0.00029 0.00005 -0.00002 -0.00004 0.00007 -0.00003 -0.00002 -0.00002 0.00004 0.00000 0.00004 -0.00005 -0.00001 0.00008 -0.00008 0.00001 -0.00003 0.00001 0.00011 -0.00011 0.00000 0.00012 -0.00010 -0.00002 -0.00005 -0.00008 0.00013 0.00011 0.00009 -0.00020 -0.00019 0.00017 0.00002 0.00010 -0.00002 -0.00019 0.00004 0.00013 -0.00004 -0.00076 -0.00036 -0.00035 -0.00047 -0.00131 -0.00046 -0.00116 -0.00032 0.00059 0.00068 0.00046 0.00056 0.00014 -0.00002 -0.00068 -0.00084 -0.00073 0.00103 0.00093 -0.00002 0.00005 -0.00012 -0.00055 -0.00017 -0.00059 -0.00004 -0.00009 0.00000 -0.00004 0.00008 0.00011 0.00004 0.00007 0.00060 0.00052 0.00103 0.00095 -0.00005 -0.00005 -0.00001 0.00000 -0.00003 -0.00004 -0.00006 -0.00007 0.00008 0.00006 0.00007 0.00005 -0.00004 -0.00002 -0.00003 -0.00001 0.00209 0.00217 0.00227 0.00225 0.00233 0.00243 3.43455 2.69822 2.63962 2.66256 2.36007 2.59016 2.56843 2.62759 2.63303 1.93254 2.62206 1.93579 2.58574 2.62187 2.58748 2.79723 2.68818 2.68869 2.69864 2.66266 2.06842 2.65982 2.06647 2.66416 2.06629 2.66509 2.06617 2.06204 2.94229 2.02227 2.10672 2.07738 2.05412 2.10070 2.05140 2.10000 2.02917 2.07826 2.12473 2.08394 2.07451 2.05282 2.07047 2.15983 2.10900 2.10803 2.06598 2.11018 2.07331 2.09966 2.07220 2.22511 1.98563 2.07317 2.10809 2.10192 2.07290 2.10745 2.10283 2.14074 1.99501 2.14731 2.07753 2.07907 2.12659 2.20998 2.11123 1.96188 1.87028 1.85991 1.96604 1.88241 1.95003 1.93057 -3.13033 -0.00025 -3.13853 -0.02224 -1.17835 1.69886 1.63835 -1.76762 -0.14988 3.01365 -2.97078 0.19275 -0.18554 2.94050 -3.05538 0.07066 -0.00336 0.02448 -3.14135 -0.01724 3.10766 -2.91864 0.23511 0.22572 -2.90372 -3.13651 0.02536 0.00233 -3.11898 3.13247 -0.00046 -0.00644 -3.13937 0.01938 -3.10406 -3.13448 0.02527 0.00287 -3.13412 3.12466 -0.01234 0.00519 -3.13158 3.13799 0.00122 3.13827 -0.00421 -0.00790 3.13281 3.14092 0.00021 -0.00548 3.13699 -3.01605 -0.90961 1.18771 0.14010 2.24654 -1.93933 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000022 0.003997 0.000932 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.675996e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 6 6 7 7 7 8 8 9 9 10 11 11 11 12 13 13 14 14 16 16 17 17 18 20 19 21 21 21 20 12 15 8 15 27 20 28 10 15 18 12 13 14 18 16 22 17 23 19 24 19 25 26 21 1.8177 1.4278 1.397 1.4089 1.2489 1.3706 1.3592 1.3904 1.3933 1.0227 1.3875 1.0244 1.3684 1.3875 1.3691 1.4802 1.4225 1.4228 1.4281 1.409 1.0946 1.4075 1.0935 1.4098 1.0934 1.4103 1.0934 1.0912 1.5571 -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 = 0.0001|-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 = 0.0001|-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 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 12 8 8 15 7 7 20 10 9 12 12 13 6 6 11 11 11 16 11 11 17 6 6 7 13 13 19 14 14 19 10 10 12 1 1 16 5 5 8 2 2 2 3 3 4 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 15 15 27 27 20 28 28 15 18 13 14 14 11 18 18 16 22 22 17 23 23 7 9 9 19 24 24 19 25 25 12 26 26 16 17 17 8 21 21 3 4 20 4 20 20 115.8654 120.7128 119.0244 117.6846 120.3666 117.5371 120.3044 116.2597 119.0764 121.7407 119.3968 118.8624 117.6189 118.6301 123.7473 120.8367 120.7788 118.3746 120.9051 118.7872 120.3059 118.7279 127.4907 113.7676 118.7775 120.7907 120.4313 118.7614 120.7535 120.4845 122.6582 114.3102 123.0242 119.0275 119.1169 121.8556 126.6334 120.9545 112.4062 107.1535 106.5663 112.6571 107.8523 111.7214 110.616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 15 15 12 12 15 15 27 27 8 8 27 27 7 7 28 28 15 10 10 9 9 13 13 14 14 12 12 14 14 12 12 13 13 6 6 11 11 11 11 22 22 11 11 23 23 13 13 24 24 14 14 25 25 5 5 5 8 8 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 12 12 15 15 8 8 8 8 15 15 15 15 20 20 20 20 10 15 15 18 18 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 21 11 18 7 9 20 28 20 28 6 9 6 9 5 21 5 21 18 6 7 12 26 6 18 6 18 16 22 16 22 17 23 17 23 10 26 10 26 19 24 19 24 19 25 19 25 1 17 1 17 1 16 1 16 2 3 4 2 3 -179.311 0.0062 -179.8042 -1.2475 -67.4398 97.3643 93.9369 -101.2589 -8.621 172.6303 -170.2397 11.0116 -10.6391 168.4793 -175.0218 4.0966 -0.1509 1.3436 -180.0393 -0.9865 178.0526 -167.2184 13.5023 12.9425 -166.3368 -179.7067 1.4581 0.1333 -178.7019 179.4724 -0.033 -0.3714 -179.8768 1.0763 -177.8793 -179.6513 1.3931 0.1677 -179.5694 179.0303 -0.7068 0.2993 -179.4241 179.7972 0.0739 179.805 -0.2446 -0.457 179.4935 179.9634 0.013 -0.3125 179.7371 -172.9265 -52.2414 67.9205 7.8984 128.5836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.5988095999998 AuxInfo=1/0/N:13,14,16,17,18,11,19,12,20,15,21,1,2,3,4,10,6,8,9,7,5/E:(1,2)(3,4)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2,19.2,21.1/rA:28ClFFFO1N2NNN2N2C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s7;;s9;;s6s11;s11;s11;s6s7s9;s13;s14;s10s12;s1s16s17;s5s8;s2s3s4s20;s13;s14;s16;s17;s18;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.653335 0.000000 9.995425 2.180984 0.000000 7.919135 2.179196 2.179077 0.000000 9.048257 3.514833 2.907218 2.902875 0.000000 6.650393 4.476761 5.622331 4.627214 3.777781 0.000000 8.886900 3.873584 4.522378 4.517383 2.751974 2.347401 0.000000 8.620129 2.518911 3.346451 3.345601 2.325486 2.696314 1.359255 0.000000 8.648358 5.970927 6.820769 6.454037 4.655414 2.396732 2.350722 3.578873 0.000000 8.104299 6.927511 7.919145 7.272344 5.684891 2.769068 3.584660 4.686313 1.349335 0.000000 4.510639 6.010390 7.338018 5.782597 5.664479 2.360302 4.707688 4.878679 4.137975 3.692201 0.000000 5.957559 5.685392 6.906519 5.716192 4.973829 1.338920 3.544173 4.028231 2.691338 2.356911 1.446920 0.000000 4.000081 7.156533 8.633490 7.039459 7.051223 3.586999 5.898046 6.120227 4.997099 4.255587 1.394843 2.461053 0.000000 3.999920 5.533040 6.707967 4.896248 5.239007 2.797982 4.970450 4.833389 4.970750 4.780147 1.394953 2.461359 2.416070 0.000000 7.967993 4.700412 5.618884 5.127525 3.600418 1.341365 1.410849 2.387348 1.347599 2.309328 3.568613 2.253019 4.672377 4.114969 0.000000 2.703240 7.797289 9.294024 7.496966 7.919254 4.735002 7.067934 7.118565 6.356547 5.639678 2.415972 3.739646 1.394977 2.789726 5.926722 0.000000 2.703189 6.340042 7.539175 5.533965 6.359441 4.169138 6.314517 6.047958 6.335731 6.045171 2.415965 3.739744 2.789754 1.394827 5.497892 2.415865 0.000000 6.780007 6.799534 7.950002 6.950167 5.810845 2.371268 4.036243 4.856811 2.319218 1.345442 2.460864 1.367857 2.932023 3.668468 2.625595 4.305798 4.837307 0.000000 1.720827 7.435548 8.805080 6.836638 7.620761 4.967710 7.245615 7.087611 6.927586 6.404973 2.789812 4.236732 2.416176 2.415993 6.270903 1.394916 1.394777 5.093325 0.000000 8.724436 2.368407 2.370561 2.370830 1.228046 3.401808 2.349363 1.379575 4.525581 5.586479 5.359446 4.706008 6.701488 4.979047 3.314207 7.560698 6.086479 5.652905 7.296007 0.000000 8.743939 1.357298 1.357375 1.357346 2.390079 4.378957 3.655028 2.385558 5.836754 6.832481 6.004400 5.632072 7.285024 5.396817 4.554305 7.947562 6.262442 6.739184 7.499116 1.499661 0.000000 4.832453 7.745690 9.278931 7.839062 7.621237 3.949866 6.121526 6.512275 4.868744 3.937953 2.179063 2.720294 1.086710 3.415949 4.812359 2.129298 3.875629 2.702428 3.384428 7.254778 7.940551 0.000000 4.838902 4.816883 5.761093 3.953929 4.248464 2.556920 4.399763 4.142151 4.809780 4.887540 2.174148 2.711619 3.413240 1.087367 3.784073 3.876672 2.135732 3.990725 3.388873 4.067238 4.491748 4.336852 0.000000 2.866082 8.758476 10.328127 8.542450 8.978578 5.678187 7.993019 8.089010 7.113046 6.275002 3.395811 4.605985 2.146686 3.876729 6.805615 1.087083 3.406183 4.963291 2.163171 8.598026 8.977516 2.430067 4.963744 0.000000 2.866076 6.323137 7.346484 5.228116 6.391818 4.822249 6.775208 6.347698 7.079772 6.915636 3.395758 4.606066 3.876746 2.146463 6.130005 3.406206 1.087066 5.770751 2.163051 6.166613 6.154645 4.962687 2.439249 4.313338 0.000000 6.611161 7.789204 8.979004 7.869288 6.815665 3.372641 5.115803 5.926355 3.267485 2.048373 2.769699 2.174471 2.750332 4.064802 3.705802 4.038450 5.026532 1.082084 5.016049 6.694008 7.745535 2.257383 4.587712 4.510385 6.026509 0.000000 9.867936 4.446926 4.872357 5.247644 3.213732 3.263996 1.011200 2.046638 2.544032 3.887494 5.608937 4.351971 6.742814 5.952885 2.104667 7.965485 7.308826 4.611912 8.211322 2.940916 4.234643 6.863682 5.392124 8.856136 7.780803 5.662903 0.000000 8.579102 2.150320 3.557178 3.564836 3.245923 3.008276 2.028874 1.014074 3.984857 5.014557 5.007706 4.259116 6.130320 5.017547 2.841964 7.084089 6.146406 5.117929 7.091043 2.130999 2.582708 6.483737 4.459428 8.002259 6.475227 6.156432 2.601473 0.000000 0.3576618 0.1509971 0.1115008 -14.10495 -14.08717 -14.06711 -14.05357 -14.04007 -10.17675 -10.05490 -10.03457 -9.98753 -9.98249 -9.95983 -9.94043 -9.93771 -9.93559 -9.93350 -9.93206 -9.20626 -7.03158 -7.01830 -7.01741 -1.25670 -1.16556 -1.15621 -1.03265 -1.00746 -0.97352 -0.90226 -0.85237 -0.83950 -0.80178 -0.78039 -0.71969 -0.71565 -0.70836 -0.65681 -0.64549 -0.61265 -0.59436 -0.58762 -0.57711 -0.56247 -0.55949 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0.76247 0.76920 0.78969 0.80516 0.81723 0.83614 0.85290 0.86127 0.86483 0.88870 0.90205 0.91849 0.93578 0.94587 0.95206 0.95967 0.96948 0.97529 1.02798 1.05292 1.06671 1.08702 1.09261 1.13982 1.15884 1.17341 1.19161 1.20273 1.21916 1.27663 1.32607 1.35029 1.40765 1.43544 1.44539 1.51794 1.64324 1.79987 1.84373 2.12597 5.85384 5.88658 5.88685 8.84092 22.20334 22.25368 22.40769 22.43961 22.45397 22.54675 22.55233 22.60974 22.68388 22.69657 22.77944 31.35920 31.41570 31.47512 31.51239 31.53593 41.50089 52.89356 52.90521 53.02697 217.75711 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 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5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74382 1.22404 0.97443 1.00982 1.08973 0.92276 1.79442 1.79204 1.80239 0.22747 0.22762 0.22739 0.82338 0.79359 0.91846 0.75489 0.70510 0.95253 1.13096 0.86128 1.02841 0.89769 1.40386 1.41607 1.12205 0.49270 0.49429 0.30117 1.13099 0.86125 1.03180 0.90086 1.12721 1.39628 1.40808 0.30699 0.47264 0.48806 1.13099 0.86125 1.03179 0.90093 1.32714 1.23732 1.36699 0.43469 0.37336 0.45992 1.13253 0.85912 0.98266 0.84248 1.04148 1.28419 1.05481 0.35459 0.40109 0.20011 1.15967 0.83028 0.88762 0.72599 0.95452 1.13868 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AuxInfo=1/0/N:13,14,16,17,18,11,19,12,20,15,21,1,2,3,4,10,6,8,9,7,5/E:(1,2)(3,4)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2,19.2,21.1/rA:28ClFFFO1N2NNN2N2C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s7;;s9;;s6s11;s11;s11;s6s7s9;s13;s14;s10s12;s1s16s17;s5s8;s2s3s4s20;s13;s14;s16;s17;s18;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.847807 0.000000 9.437486 2.273061 0.000000 7.202697 2.273989 2.267895 0.000000 8.659398 3.639179 2.916852 3.014966 0.000000 6.842980 4.600541 5.385823 4.119265 3.346909 0.000000 9.106482 4.016760 4.743139 4.508690 2.849730 2.368398 0.000000 8.874756 2.642276 3.490193 3.358243 2.356430 2.762601 1.390416 0.000000 8.918404 6.164696 6.757769 6.143673 4.248423 2.463344 2.329113 3.625173 0.000000 8.369619 7.142876 7.720024 6.811638 5.112997 2.824189 3.575858 4.752558 1.368362 0.000000 4.634612 6.185713 6.898058 5.038176 5.109696 2.439418 4.807746 5.028958 4.284927 3.823132 0.000000 6.114569 5.848908 6.555581 5.065803 4.391871 1.370634 3.595571 4.130170 2.804848 2.454422 1.480216 0.000000 4.098598 7.561349 8.285157 6.358985 6.461895 3.742519 6.082974 6.413990 5.187551 4.399452 1.422529 2.535762 0.000000 4.098257 5.401254 6.068347 3.993326 4.804414 2.827684 5.023647 4.844629 5.123802 4.952822 1.422802 2.506579 2.449884 0.000000 8.180203 4.838533 5.540957 4.802533 3.259839 1.359190 1.393337 2.419412 1.387476 2.340409 3.666783 2.313330 4.841907 4.180914 0.000000 2.788976 8.180519 8.880176 6.787554 7.361104 4.894731 7.261301 7.412858 6.559078 5.805638 2.462469 3.826353 1.409013 2.831810 6.101236 0.000000 2.790634 6.225374 6.843125 4.628763 5.947360 4.231504 6.393754 6.096572 6.507313 6.236684 2.462237 3.806108 2.832659 1.407513 5.587020 2.464754 0.000000 7.023641 7.004235 7.624407 6.352687 5.154932 2.407037 4.039647 4.936813 2.359639 1.369143 2.564977 1.428084 3.035110 3.826192 2.648038 4.439147 5.015478 0.000000 1.817701 7.579820 8.226143 6.029962 7.120116 5.066730 7.371784 7.256845 7.100964 6.572031 2.816913 4.296903 2.425974 2.424907 6.389173 1.409783 1.410276 5.238941 0.000000 8.565594 2.485164 2.446620 2.440166 1.248860 3.127088 2.410191 1.387516 4.315568 5.296500 5.065058 4.382429 6.480267 4.643264 3.102781 7.353147 5.787519 5.309231 7.037814 0.000000 8.437028 1.427847 1.396957 1.408931 2.446319 4.143763 3.754873 2.448803 5.738551 6.648677 5.674250 5.335777 7.075233 4.883608 4.430017 7.713237 5.754735 6.472142 7.124944 1.557060 0.000000 4.945161 8.294241 9.037559 7.230026 6.987953 4.116908 6.328359 6.871127 5.046506 4.035562 2.194353 2.779784 1.094555 3.450486 4.994371 2.156204 3.926944 2.734820 3.411012 7.060102 7.819669 0.000000 4.965424 4.346818 4.988545 2.937554 3.910929 2.459841 4.336609 3.941607 4.890827 5.012560 2.172249 2.696394 3.436187 1.093531 3.746717 3.925259 2.174919 4.105762 3.422364 3.639600 3.790972 4.351286 0.000000 2.918159 9.261139 9.969359 7.872597 8.400210 5.871350 8.229122 8.452804 7.342721 6.455519 3.456503 4.714384 2.181330 3.925151 7.016504 1.093419 3.451829 5.104668 2.178208 8.423896 8.806515 2.489048 5.018632 0.000000 2.921689 6.007698 6.545214 4.298289 6.108383 4.877776 6.842334 6.330725 7.260358 7.128727 3.455865 4.684865 3.925955 2.179531 6.214779 3.452069 1.093356 5.971614 2.179166 5.885381 5.567764 5.020185 2.518414 4.349521 0.000000 6.865188 8.009006 8.589928 7.213104 6.100835 3.415254 5.127216 6.016153 3.311075 2.072512 2.862677 2.220052 2.799597 4.249352 3.737190 4.142442 5.237173 1.091183 5.171566 6.327690 7.447573 2.160720 4.750949 4.606152 6.270371 0.000000 10.077109 4.652364 5.187850 5.314275 3.275691 3.275285 1.022667 2.087797 2.463442 3.824153 5.691933 4.384779 6.912670 5.994918 2.076363 8.145461 7.376748 4.573019 8.324794 3.012928 4.400173 7.057758 5.324742 9.082591 7.838071 5.626218 0.000000 8.919529 2.180956 3.680429 3.441631 3.251608 3.202623 2.073560 1.024396 4.244167 5.333504 5.313033 4.547297 6.673112 5.027491 3.028687 7.595381 6.190491 5.444359 7.368462 2.099765 2.560131 7.171562 4.122866 8.632783 6.354502 6.510477 2.740886 0.000000 0.3447191 0.1603085 0.1148344 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= 224 224 225 225 225 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54417 LenC2= 8720 LenP2D= 28090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.15D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1530.17268897924 -1529.95004233965 0.222646639591 -1530.41112889356 -0.461086553903 -1530.40422970566 0.006899187897 -1530.49308089823 -0.088851192573 -1530.52549305468 -0.032412156446 -1530.52683282601 -0.001339771326 -1530.52714664811 -0.000313822108 -1530.52718267526 -0.000036027142 -1530.52718455142 -0.000001876164 -1530.52718242074 0.000002130684 -1530.52718509939 -0.000002678656 -1530.52718503366 0.000000065736 -1530.52718513248 -0.000000098826 -1530.52718513575 -0.000000003272 -1530.52718513630 -0.000000000543 -1530.52718513636 -0.000000000061 -1530.52718513638 -0.000000000020 -1530.52718514 18 1.526291315120e+03 -7.064611390594e+03 2.277683587628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 402653184 MDV= 37200417 LenX= 37200417 LenY= 37146152 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.59091096e-01 -5.21452586e-02 -1.29433312e+00 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 17 9 9 9 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.029067940 0.032490620 0.000058692 0.008638318 0.002120213 -0.054237396 -0.042832954 0.006040237 0.007620765 0.026032247 0.028258295 0.020292302 -0.003976511 -0.006725065 0.032695601 -0.015712927 0.013717293 -0.001378793 0.028165184 -0.024318918 0.000375981 -0.010221451 0.001598764 0.001059850 -0.015724157 -0.027950984 -0.000653525 -0.001215863 -0.025734023 0.001921981 -0.000539180 -0.005840067 0.000576460 0.009872192 0.040312064 -0.002452097 0.014178654 0.000160764 -0.003389401 -0.003809540 0.014423467 0.004667152 -0.031988556 0.016178368 0.000497854 0.011332865 -0.006152256 -0.006016464 -0.007811026 0.009224931 0.005590896 0.012999493 -0.033780946 0.002794915 -0.017217305 -0.020057231 -0.000205816 0.009074173 -0.008055598 -0.017725926 -0.000420030 -0.003807075 0.012072189 -0.001046162 -0.005570686 -0.001669709 -0.005037255 -0.003635179 -0.000144077 0.005115292 0.001283357 -0.001725965 0.000530201 0.005087267 0.001759123 0.005974105 0.000005657 0.000987466 -0.003927099 -0.009937702 0.002765288 0.000499355 0.010664431 -0.006137344 0.054237396 0.015607720 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1530.55838883220 -1530.55844430066 -0.000055468466 -1530.55844443487 -0.000000134212 -1530.55844489618 -0.000000461302 -1530.55844511208 -0.000000215907 -1530.55844514931 -0.000000037230 -1530.55844515305 -0.000000003738 -1530.55844515327 -0.000000000214 -1530.55844515334 -0.000000000076 -1530.55844515331 0.000000000027 -1530.55844515 10 1.524638640336e+03 -7.045820699718e+03 2.269404422018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 402653184 MDV= 37200417 LenX= 37200417 LenY= 37146152 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.721424 -24.340432 -24.336786 -24.336325 -18.799442 -14.114158 -14.095709 -14.068573 -14.056531 -14.043712 -10.185524 -10.068085 -10.038194 -9.999508 -9.992197 -9.965016 -9.952938 -9.946731 -9.944245 -9.941796 -9.938652 -9.200412 -7.026176 -7.012593 -7.011936 -1.224096 -1.148170 -1.145952 -1.025801 -0.991051 -0.962534 -0.889260 -0.840462 -0.830674 -0.788500 -0.768285 -0.715123 -0.713054 -0.704106 -0.649526 -0.643965 -0.606621 -0.585460 -0.579713 -0.573637 -0.552410 -0.549870 -0.539593 -0.531970 -0.501928 -0.490286 -0.456356 -0.442824 -0.440731 -0.434745 -0.424758 -0.423132 -0.417839 -0.414210 -0.409484 -0.408228 -0.397180 -0.385740 -0.382046 -0.377935 -0.376077 -0.354894 -0.344886 -0.342242 -0.338346 -0.299996 -0.296527 -0.291719 -0.285572 -0.278126 -0.269151 -0.262491 -0.249421 -0.236163 -0.207251 -0.131272 -0.103705 -0.092219 -0.069566 -0.047367 -0.030210 -0.011544 0.011789 0.030122 0.033688 0.048916 0.059291 0.074343 0.078326 0.085726 0.093461 0.109363 0.119740 0.128659 0.141902 0.144956 0.148488 0.163557 0.183825 0.186250 0.196546 0.199154 0.221876 0.228031 0.235364 0.248126 0.253123 0.257528 0.262559 0.271100 0.278210 0.288768 0.290671 0.299422 0.302033 0.314560 0.319506 0.321057 0.328909 0.334117 0.340711 0.347197 0.356459 0.371241 0.375680 0.376708 0.376965 0.392491 0.398143 0.404850 0.413706 0.418537 0.430651 0.435578 0.451075 0.454331 0.466066 0.470771 0.483647 0.492131 0.506667 0.517032 0.535483 0.538626 0.546565 0.566115 0.572065 0.581651 0.598001 0.609713 0.630517 0.646387 0.658111 0.672585 0.674384 0.679796 0.689553 0.711184 0.715880 0.734795 0.740276 0.751530 0.764934 0.777695 0.785891 0.798634 0.829023 0.830759 0.842216 0.864062 0.875045 0.888855 0.899799 0.913792 0.919419 0.926108 0.952226 0.954569 0.980599 0.988692 1.026750 1.033154 1.079195 1.092374 1.098956 1.124166 1.140786 1.162858 1.175623 1.225190 1.261262 1.286713 1.329308 1.360166 1.412595 1.422419 1.440981 1.504080 1.658093 1.778779 1.810754 2.094975 5.856894 5.889261 5.891493 8.791390 22.197220 22.248048 22.399574 22.413938 22.445138 22.539676 22.544784 22.587012 22.672125 22.676166 22.750862 31.365174 31.415845 31.457220 31.502337 31.526325 41.497040 52.873043 52.885844 53.004958 217.693347 137.016874 37.166924 37.166575 37.166926 29.116892 22.046715 22.046632 22.047275 22.046388 22.044820 15.965067 15.956451 15.955712 15.954634 15.956536 15.952894 15.953628 15.954459 15.954576 15.954453 15.954062 21.398124 20.479071 20.497422 20.497827 3.294034 3.867537 3.872923 2.297207 2.109786 2.192140 2.111877 1.918665 1.942057 2.197853 2.097874 1.710984 1.960888 2.367169 1.994913 2.045143 1.999431 1.538719 1.781977 1.708396 2.378183 2.720746 1.939239 1.805718 1.755561 1.431572 1.366535 1.667070 1.430989 1.556871 2.727814 2.738838 2.974322 2.190955 1.269258 1.723931 3.124587 3.032788 2.986092 1.095383 3.510862 1.828310 1.424844 1.444854 1.520464 1.816988 1.846159 2.068053 2.355604 1.998841 2.455296 1.168605 1.854624 1.697896 2.150954 1.859450 2.442879 1.746722 1.462070 1.816427 2.676790 3.200432 3.949392 2.258222 2.354346 1.750083 2.981671 1.431596 2.245467 1.879129 1.369396 1.980192 2.298424 1.642373 1.642184 1.590502 2.239835 1.787103 1.659878 1.465961 1.694539 1.621936 1.446483 1.623737 1.625632 1.529126 1.807681 1.992665 1.828407 1.382355 2.107773 1.788608 1.878897 1.685196 1.580118 1.634849 1.745613 1.492546 1.588409 2.056451 1.887221 1.723296 2.116553 2.425376 2.071391 1.569628 2.032988 1.996475 1.876023 1.853706 2.184659 1.938458 2.617658 2.230592 2.242913 2.709749 2.014784 2.877897 1.744406 2.616435 2.476809 2.294095 1.879294 2.689185 2.075138 2.396360 2.326587 2.681309 3.287961 2.403419 2.652716 2.296120 2.147122 2.934226 2.514823 2.489431 2.478540 2.815840 2.546759 2.681661 2.680903 2.746611 2.707820 2.648158 2.666708 2.889328 2.738230 2.499979 2.648366 2.845862 3.089019 3.085881 2.615060 2.924587 2.971755 2.997865 3.021875 3.005040 2.990894 2.973226 3.213481 3.117070 3.485071 3.027554 3.167337 3.025608 3.161422 3.158587 3.226375 2.808764 3.038355 3.373556 3.509595 3.283755 4.042528 3.516491 3.293688 4.078672 5.122618 6.279058 6.321380 6.450784 16.518404 16.513998 16.580629 34.861579 57.406852 57.410933 57.394370 57.388025 57.410903 57.406846 57.403919 57.400116 57.394258 57.394898 57.381490 80.093623 80.081698 80.055147 80.060062 80.058140 105.844319 135.441591 135.439177 135.434449 561.923003 1.524638640336D+03 PT3963.300S 2017-05-16T06:39:53.000+02:00 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 Cl F F F O N N N N N C C C C C C C C C C C H H H H H H H 0.016106 -0.148478 -0.124164 -0.124399 -0.153064 -0.046545 -0.302108 -0.352893 -0.070336 -0.018373 0.381811 0.161850 -0.379962 -0.354318 -0.006554 -0.208867 -0.198874 -0.410410 -0.169788 0.155216 0.317899 0.249068 0.277686 0.260231 0.263466 0.275175 0.347800 0.362824 0.00000 -14.11416 -14.09571 -14.06857 -14.05653 -14.04371 -10.18552 -10.06809 -10.03819 -9.99951 -9.99220 -9.96502 -9.95294 -9.94673 -9.94425 -9.94180 -9.93865 -9.20041 -7.02618 -7.01259 -7.01194 -1.22410 -1.14817 -1.14595 -1.02580 -0.99105 -0.96253 -0.88926 -0.84046 -0.83067 -0.78850 -0.76828 -0.71512 -0.71305 -0.70411 -0.64953 -0.64397 -0.60662 -0.58546 -0.57971 -0.57364 -0.55241 -0.54987 -0.53959 -0.53197 -0.50193 -0.49029 -0.45636 -0.44282 -0.44073 -0.43475 -0.42476 -0.42313 -0.41784 -0.41421 -0.40948 -0.40823 -0.39718 -0.38574 -0.38205 -0.37794 -0.37608 -0.35489 -0.34489 -0.34224 -0.33835 -0.30000 -0.29653 -0.29172 -0.28557 -0.27813 -0.26915 -0.26249 -0.24942 -0.23616 -0.20725 -0.13127 -0.10370 -0.09222 -0.06957 -0.04737 -0.03021 -0.01154 0.01179 0.03012 0.03369 0.04892 0.05929 0.07434 0.07833 0.08573 0.09346 0.10936 0.11974 0.12866 0.14190 0.14496 0.14849 0.16356 0.18382 0.18625 0.19655 0.19915 0.22188 0.22803 0.23536 0.24813 0.25312 0.25753 0.26256 0.27110 0.27821 0.28877 0.29067 0.29942 0.30203 0.31456 0.31951 0.32106 0.32891 0.33412 0.34071 0.34720 0.35646 0.37124 0.37568 0.37671 0.37697 0.39249 0.39814 0.40485 0.41371 0.41854 0.43065 0.43558 0.45108 0.45433 0.46607 0.47077 0.48365 0.49213 0.50667 0.51703 0.53548 0.53863 0.54656 0.56612 0.57206 0.58165 0.59800 0.60971 0.63052 0.64639 0.65811 0.67258 0.67438 0.67980 0.68955 0.71118 0.71588 0.73479 0.74028 0.75153 0.76493 0.77769 0.78589 0.79863 0.82902 0.83076 0.84222 0.86406 0.87504 0.88886 0.89980 0.91379 0.91942 0.92611 0.95223 0.95457 0.98060 0.98869 1.02675 1.03315 1.07920 1.09237 1.09896 1.12417 1.14079 1.16286 1.17562 1.22519 1.26126 1.28671 1.32931 1.36017 1.41259 1.42242 1.44098 1.50408 1.65809 1.77878 1.81075 2.09498 5.85689 5.88926 5.89149 8.79139 22.19722 22.24805 22.39957 22.41394 22.44514 22.53968 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5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22401 0.97470 1.01022 1.09037 0.92794 1.79436 1.79090 1.80216 0.22784 0.22811 0.22783 0.81788 0.77384 0.91060 0.79124 0.72665 0.97076 1.13104 0.86124 1.03104 0.91175 1.38971 1.40411 1.11279 0.49492 0.49720 0.33958 1.13105 0.86121 1.03465 0.90953 1.22282 1.37187 1.31164 0.38831 0.46154 0.43686 1.13105 0.86122 1.03327 0.91258 1.19827 1.30825 1.39802 0.37970 0.43129 0.49037 1.13258 0.85908 0.98470 0.85443 1.01668 1.27898 1.06563 0.35394 0.39729 0.22121 1.15970 0.83031 0.88349 0.74732 0.94083 1.11863 0.88252 -0.02978 0.27192 0.28907 1.15907 0.83126 0.81879 0.72397 0.96493 0.88405 1.26237 0.15669 0.06861 0.45073 1.15914 0.83122 0.82563 0.70916 1.18672 0.90310 1.00642 0.44775 0.11910 0.15744 1.16003 0.82996 0.91226 0.80152 0.95438 1.01085 0.86821 0.11171 0.17404 0.27153 1.16013 0.82989 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0.51024 0.22462 0.51354 0.23458 0.48123 0.16022 0.48188 0.15166 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 Cl F F F O N N N N N C C C C C C C C C C C H H H H H H H -0.033253 -0.173377 -0.129467 -0.144019 -0.164505 -0.094018 -0.320474 -0.345676 -0.094487 -0.034134 0.359073 0.179508 -0.345537 -0.336327 0.043224 -0.217054 -0.209474 -0.377147 -0.107335 0.192489 0.332132 0.232998 0.282957 0.261869 0.265134 0.251888 0.358550 0.366463 0.00000 3.06792392e-01 5.05553862e-02 -1.14714104e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7798 0.1285 -2.9157 3.0209 -114.0901 -144.0272 -130.4122 -1.8650 9.1522 1.2738 15.4197 -14.5174 -0.9024 -1.8650 9.1522 1.2738 -124.7194 35.3481 -16.0386 -46.4005 -99.9206 -27.5212 -47.4599 -21.0761 -2.0939 -4.7116 -6668.3802 -3892.7821 -344.5368 -562.9669 69.8909 -488.5209 -62.5603 34.2992 -67.6674 -1751.0319 -1262.9206 -639.2873 -15.1763 5.5603 -164.5506 0 -1530.5584452 5.498E-9 4.538E-5 11.4642041,-10.7933253,-0.6708789,-1.3865742,6.8044603,0.9470048 C01 [X(C11H7Cl1F3N5O1)] 0.3067924 0.0505554 -1.147141 @ -0.000086764 -0.000103874 -0.000012373 -0.000000385 -0.000016103 -0.000007833 0.000006619 0.000007601 -0.000005067 0.000038601 0.000018377 -0.000000877 0.000000742 -0.000045045 0.000075519 -0.000047611 0.000003257 0.000008463 0.000008919 -0.000098962 0.000008569 0.000024662 0.000090094 -0.000015444 0.000020865 0.000034479 -0.000016059 -0.000100439 -0.000098221 0.000019698 -0.000008026 0.000008017 -0.000003571 0.000027812 -0.000012215 0.000017507 0.000016868 -0.000005755 -0.000000624 -0.000007089 0.000005115 -0.000007639 -0.000006857 0.000001412 -0.000008637 -0.000048477 -0.000035100 -0.000001669 -0.000024867 -0.000054047 -0.000007174 0.000084025 0.000093414 -0.000005278 0.000160720 0.000185238 0.000006027 -0.000020927 0.000059295 -0.000086281 -0.000043798 -0.000022346 -0.000000170 0.000003214 -0.000005625 0.000007118 0.000000412 0.000008879 -0.000000724 0.000010406 -0.000009186 0.000000998 -0.000005830 0.000009704 -0.000005784 -0.000003090 -0.000014686 0.000013390 0.000002486 0.000017336 0.000024560 -0.000002187 -0.000021053 0.000003355 310.5988095999998 AuxInfo=1/0/N:13,14,16,17,18,11,19,12,20,15,21,1,2,3,4,10,6,8,9,7,5/E:(1,2)(3,4)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2,19.2,21.1/rA:28ClFFFO1N2NNN2N2C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s7;;s9;;s6s11;s11;s11;s6s7s9;s13;s14;s10s12;s1s16s17;s5s8;s2s3s4s20;s13;s14;s16;s17;s18;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000051091 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H7ClF3N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.5988095999998 0 1 AuxInfo=1/0/N:13,14,16,17,18,11,19,12,20,15,21,1,2,3,4,10,6,8,9,7,5/E:(1,2)(3,4)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2,19.2,21.1/rA:28ClFFFO1N2NNN2N2C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s7;;s9;;s6s11;s11;s11;s6s7s9;s13;s14;s10s12;s1s16s17;s5s8;s2s3s4s20;s13;s14;s16;s17;s18;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31320.inp" -scrdir="/scratch/" chk=000051091-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 000051091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 19 19 19 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 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 3 1 1 1 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000049 0.041444 0.009865 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.722187e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1721.2191902139 232 544 232 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.5988095999998 AuxInfo=1/0/N:13,14,16,17,18,11,19,12,20,15,21,1,2,3,4,10,6,8,9,7,5/E:(1,2)(3,4)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2,19.2,21.1/rA:28ClFFFO1N2NNN2N2C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s7;;s9;;s6s11;s11;s11;s6s7s9;s13;s14;s10s12;s1s16s17;s5s8;s2s3s4s20;s13;s14;s16;s17;s18;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.847807 0.000000 9.437486 2.273061 0.000000 7.202697 2.273990 2.267896 0.000000 8.659398 3.639179 2.916852 3.014966 0.000000 6.842979 4.600541 5.385824 4.119265 3.346909 0.000000 9.106481 4.016760 4.743139 4.508690 2.849730 2.368398 0.000000 8.874755 2.642276 3.490193 3.358243 2.356430 2.762601 1.390416 0.000000 8.918404 6.164696 6.757769 6.143673 4.248423 2.463344 2.329112 3.625173 0.000000 8.369619 7.142876 7.720024 6.811638 5.112997 2.824189 3.575858 4.752558 1.368363 0.000000 4.634612 6.185713 6.898059 5.038176 5.109696 2.439418 4.807746 5.028958 4.284927 3.823132 0.000000 6.114569 5.848907 6.555581 5.065803 4.391871 1.370633 3.595570 4.130170 2.804848 2.454422 1.480217 0.000000 4.098598 7.561349 8.285158 6.358985 6.461895 3.742519 6.082974 6.413989 5.187551 4.399452 1.422529 2.535762 0.000000 4.098256 5.401254 6.068348 3.993326 4.804414 2.827685 5.023647 4.844629 5.123803 4.952822 1.422801 2.506579 2.449884 0.000000 8.180203 4.838533 5.540957 4.802533 3.259839 1.359191 1.393337 2.419412 1.387476 2.340409 3.666783 2.313330 4.841908 4.180915 0.000000 2.788976 8.180519 8.880177 6.787555 7.361105 4.894731 7.261301 7.412858 6.559079 5.805638 2.462469 3.826354 1.409013 2.831810 6.101237 0.000000 2.790633 6.225375 6.843126 4.628763 5.947360 4.231504 6.393754 6.096572 6.507313 6.236684 2.462237 3.806108 2.832659 1.407513 5.587021 2.464754 0.000000 7.023641 7.004234 7.624408 6.352687 5.154932 2.407037 4.039647 4.936812 2.359640 1.369143 2.564977 1.428084 3.035110 3.826192 2.648038 4.439147 5.015478 0.000000 1.817701 7.579820 8.226143 6.029962 7.120116 5.066730 7.371784 7.256845 7.100964 6.572031 2.816913 4.296903 2.425975 2.424906 6.389174 1.409784 1.410275 5.238941 0.000000 8.565594 2.485163 2.446620 2.440166 1.248860 3.127088 2.410191 1.387515 4.315568 5.296500 5.065058 4.382429 6.480268 4.643265 3.102781 7.353147 5.787519 5.309231 7.037814 0.000000 8.437028 1.427848 1.396958 1.408932 2.446318 4.143762 3.754873 2.448803 5.738550 6.648677 5.674250 5.335777 7.075233 4.883608 4.430017 7.713238 5.754736 6.472141 7.124943 1.557060 0.000000 4.945161 8.294241 9.037560 7.230026 6.987953 4.116907 6.328358 6.871127 5.046506 4.035562 2.194353 2.779784 1.094555 3.450486 4.994371 2.156205 3.926944 2.734820 3.411012 7.060102 7.819669 0.000000 4.965424 4.346818 4.988546 2.937554 3.910929 2.459841 4.336609 3.941607 4.890827 5.012560 2.172248 2.696394 3.436187 1.093531 3.746718 3.925260 2.174919 4.105762 3.422364 3.639601 3.790972 4.351285 0.000000 2.918159 9.261139 9.969360 7.872597 8.400210 5.871349 8.229122 8.452804 7.342721 6.455518 3.456503 4.714384 2.181330 3.925150 7.016504 1.093419 3.451828 5.104668 2.178209 8.423895 8.806515 2.489048 5.018631 0.000000 2.921689 6.007698 6.545214 4.298289 6.108383 4.877775 6.842333 6.330724 7.260358 7.128727 3.455865 4.684865 3.925955 2.179530 6.214779 3.452070 1.093356 5.971614 2.179165 5.885381 5.567764 5.020185 2.518413 4.349521 0.000000 6.865187 8.009006 8.589929 7.213104 6.100834 3.415254 5.127216 6.016153 3.311076 2.072512 2.862677 2.220052 2.799596 4.249352 3.737190 4.142442 5.237172 1.091183 5.171566 6.327690 7.447573 2.160719 4.750948 4.606151 6.270370 0.000000 10.077109 4.652365 5.187851 5.314275 3.275691 3.275286 1.022668 2.087798 2.463442 3.824153 5.691933 4.384779 6.912671 5.994918 2.076363 8.145462 7.376749 4.573019 8.324794 3.012929 4.400174 7.057758 5.324743 9.082591 7.838071 5.626218 0.000000 8.919529 2.180956 3.680429 3.441632 3.251607 3.202623 2.073559 1.024396 4.244166 5.333504 5.313033 4.547297 6.673112 5.027492 3.028687 7.595382 6.190492 5.444359 7.368462 2.099765 2.560131 7.171562 4.122866 8.632783 6.354503 6.510477 2.740886 0.000000 C11H7ClF3N5O 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 0 310.5988095999998 AuxInfo=1/0/N:13,14,16,17,18,11,19,12,20,15,21,1,2,3,4,10,6,8,9,7,5/E:(1,2)(3,4)(13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2,17.2,19.2,21.1/rA:28ClFFFO1N2NNN2N2C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s7;;s9;;s6s11;s11;s11;s6s7s9;s13;s14;s10s12;s1s16s17;s5s8;s2s3s4s20;s13;s14;s16;s17;s18;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3447191 0.1603085 0.1148344 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54417 LenC2= 8720 LenP2D= 28090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.15D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1530.20648880067 -1529.84597200102 0.360516799647 -1530.43462528707 -0.588653286054 -1530.48513957072 -0.050514283644 -1530.54430368748 -0.059164116765 -1530.55556601819 -0.011262330710 -1530.55813300901 -0.002566990820 -1530.55838812774 -0.000255118729 -1530.55841769274 -0.000029564997 -1530.55842213281 -0.000004440072 -1530.55839429312 0.000027839691 -1530.55839246659 0.000001826528 -1530.55839501329 -0.000002546702 -1530.55839496340 0.000000049894 -1530.55839509109 -0.000000127691 -1530.55839509835 -0.000000007260 -1530.55839509861 -0.000000000258 -1530.55839509865 -0.000000000038 -1530.55839509860 0.000000000042 -1530.55839510 19 1.524639168967e+03 -7.045821745509e+03 2.269404991230e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777696. IVT= 183238 IEndB= 183238 NGot= 402653184 MDV= 37200041 LenX= 37200041 LenY= 37145776 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= 27028 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371603114. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.40D-14 1.15D-09 XBig12= 6.84D+02 1.82D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.40D-14 1.15D-09 XBig12= 1.72D+02 2.26D+00. 84 vectors produced by pass 2 Test12= 1.40D-14 1.15D-09 XBig12= 8.81D-01 1.33D-01. 84 vectors produced by pass 3 Test12= 1.40D-14 1.15D-09 XBig12= 1.21D-03 2.98D-03. 80 vectors produced by pass 4 Test12= 1.40D-14 1.15D-09 XBig12= 3.71D-07 6.07D-05. 27 vectors produced by pass 5 Test12= 1.40D-14 1.15D-09 XBig12= 5.25D-11 5.81D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.15D-09 XBig12= 1.06D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 446 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.910 39.077 201.103 -6.660 3.964 88.401 488.453 89.823 416.181 -25.433 15.351 177.290 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1955.800S 2017-05-16T06:48:27.000+02:00 -100.72141 -24.34044 -24.33679 -24.33631 -18.79944 -14.11416 -14.09570 -14.06856 -14.05653 -14.04367 -10.18552 -10.06807 -10.03818 -9.99950 -9.99219 -9.96501 -9.95293 -9.94673 -9.94424 -9.94180 -9.93865 -9.20040 -7.02617 -7.01258 -7.01192 -1.22410 -1.14817 -1.14595 -1.02580 -0.99105 -0.96253 -0.88925 -0.84046 -0.83067 -0.78850 -0.76828 -0.71512 -0.71305 -0.70411 -0.64952 -0.64396 -0.60662 -0.58546 -0.57971 -0.57364 -0.55241 -0.54987 -0.53959 -0.53197 -0.50192 -0.49028 -0.45635 -0.44282 -0.44073 -0.43474 -0.42476 -0.42313 -0.41784 -0.41420 -0.40949 -0.40822 -0.39718 -0.38574 -0.38205 -0.37793 -0.37608 -0.35489 -0.34488 -0.34224 -0.33834 -0.29999 -0.29652 -0.29171 -0.28557 -0.27811 -0.26915 -0.26249 -0.24942 -0.23616 -0.20724 -0.13127 -0.10369 -0.09222 -0.06957 -0.04736 -0.03021 -0.01154 0.01179 0.03013 0.03370 0.04892 0.05929 0.07435 0.07833 0.08573 0.09348 0.10940 0.11977 0.12866 0.14190 0.14497 0.14850 0.16357 0.18385 0.18626 0.19656 0.19916 0.22190 0.22806 0.23538 0.24818 0.25314 0.25755 0.26264 0.27113 0.27822 0.28880 0.29069 0.29945 0.30206 0.31458 0.31951 0.32110 0.32893 0.33412 0.34073 0.34721 0.35645 0.37128 0.37568 0.37671 0.37698 0.39252 0.39814 0.40486 0.41376 0.41861 0.43067 0.43560 0.45109 0.45434 0.46605 0.47079 0.48367 0.49214 0.50666 0.51704 0.53549 0.53863 0.54657 0.56614 0.57206 0.58165 0.59801 0.60968 0.63055 0.64639 0.65812 0.67259 0.67439 0.67980 0.68958 0.71119 0.71588 0.73479 0.74028 0.75153 0.76494 0.77771 0.78586 0.79866 0.82904 0.83078 0.84223 0.86406 0.87507 0.88887 0.89980 0.91380 0.91941 0.92609 0.95225 0.95457 0.98061 0.98870 1.02676 1.03314 1.07923 1.09240 1.09897 1.12416 1.14076 1.16289 1.17567 1.22519 1.26126 1.28670 1.32931 1.36016 1.41264 1.42243 1.44098 1.50412 1.65816 1.77881 1.81075 2.09496 5.85687 5.88925 5.89149 8.79140 22.19723 22.24805 22.39958 22.41395 22.44515 22.53968 22.54479 22.58702 22.67213 22.67617 22.75087 31.36518 31.41585 31.45723 31.50236 31.52635 41.49704 52.87305 52.88584 53.00496 217.69336 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 Cl F F F O N N N N N C C C C C C C C C C C H H H H H H H -0.033232 -0.173398 -0.129462 -0.144042 -0.164605 -0.094056 -0.320506 -0.345839 -0.094523 -0.034129 0.359046 0.179609 -0.345576 -0.336246 0.043241 -0.217020 -0.209505 -0.377107 -0.107355 0.192855 0.332098 0.233031 0.282823 0.261861 0.265142 0.251887 0.358537 0.366472 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl F F F O N N N N N C C C C C C C C C C C -0.033232 -0.173398 -0.129462 -0.144042 -0.164605 -0.094056 0.038032 0.020633 -0.094523 -0.034129 0.359046 0.179609 -0.112545 -0.053423 0.043241 0.044841 0.055638 -0.125220 -0.107355 0.192855 0.332098 0.00000 -3.06875160e-01 6.52360815e-02 -1.14644516e+00 2.53909631e+02 3.90768448e+01 2.01102994e+02 -6.66048240e+00 3.96425716e+00 8.84005387e+01 -3.5996 -2.6517 -0.0024 -0.0024 -0.0009 5.1028 16.4000 25.8192 29.5138 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3159 25.7990 29.4888 39.3184 44.9264 63.2166 87.5122 123.9893 161.4434 185.9945 204.9887 239.2196 257.8921 284.8270 296.9504 304.2579 316.9833 373.6215 406.0421 424.6698 440.9996 450.0206 464.7578 478.0471 483.4059 510.9255 531.5532 604.9383 623.3616 636.8672 650.5591 654.7197 685.8969 714.4562 725.7061 735.9658 776.0995 828.2032 846.9540 851.9956 874.8141 908.4281 958.4983 960.6853 987.1489 998.9650 1007.7062 1030.8227 1041.8046 1068.1782 1074.7707 1089.9824 1117.0784 1130.9041 1189.1057 1198.1626 1261.3063 1293.4035 1302.4996 1310.1891 1358.4482 1397.8164 1431.4077 1441.7592 1473.0099 1481.8790 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6.1509 5.0407 7.5951 4.7855 2.2739 1.9409 1.1727 3.3115 1.0390 4.1840 3.9428 1.6203 1.6663 1.8781 4.4843 6.5304 3.0848 4.1179 3.4697 3.3796 2.8967 4.2166 11.0526 9.2599 17.1337 6.3703 6.4215 6.5167 6.5461 6.5351 7.8378 7.9846 0.6568 0.0693 0.5540 0.5792 2.0387 0.5868 2.0168 3.9934 3.0160 2.9430 4.6247 3.0933 2.4203 2.0508 1.9527 0.5327 8.2282 3.6832 0.5133 5.6671 8.2902 3.2944 21.5480 15.8998 19.7602 106.0261 10.2525 120.2333 30.9243 44.0414 1.0200 1.7568 29.9315 3.9998 2.5101 41.6740 5.7217 14.2208 57.2173 27.2829 4.3097 4.2735 16.5108 1.3995 3.2639 22.4039 188.2370 127.7512 273.5950 73.1152 119.8897 11.4901 7.5011 55.6486 22.8714 49.5665 42.1375 39.1774 23.6484 5.3850 9.7767 4.8159 50.1172 28.4091 248.0014 362.1536 175.4490 157.9121 4.5877 106.1203 169.4947 4.6545 0.1570 2.4762 1.3590 5.3203 55.0467 100.8093 17 9 9 9 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.17 0.12 -0.08 -0.05 -0.04 -0.03 0.50 0.11 -0.15 0.36 -0.23 0.33 0.17 -0.02 0.00 -0.08 -0.03 0.01 -0.08 -0.05 -0.02 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