Gaussian 09 GINC-KIMIK2023 CBGUSER 000290939 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 217.1263095999999 0 1 AuxInfo=1/0/N:13,15,16,12,10,11,9,8,6,7,14,1,2,3,5,4/E:(2,3)(12,13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2/rA:29FFFNN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;s4;;;s5s6;s6s7;s6;s7;s10s11;s8;s1s2s3s7;s4;s4;s9;s10;s11;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27249.inp" -scrdir="/scratch/" chk=000290939.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000290939 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 1.0078250 1 1 1 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 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 1 2 3 4 4 4 5 6 6 6 7 7 7 8 9 10 10 11 11 12 13 13 13 15 15 15 16 16 16 14 14 14 5 15 16 8 8 9 10 9 11 14 13 17 12 18 12 19 20 21 22 23 24 25 26 27 28 29 1.3434 1.3461 1.3453 1.3682 1.5012 1.4969 1.3011 1.493 1.4019 1.4045 1.402 1.4006 1.5037 1.4984 1.0913 1.3965 1.0924 1.3984 1.0906 1.0901 1.1012 1.0983 1.0997 1.0995 1.1052 1.1011 1.0996 1.1013 1.1045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 15 4 8 8 9 9 9 11 5 5 6 6 6 7 6 6 12 7 7 12 10 10 11 8 8 8 21 21 22 1 1 1 2 2 3 4 4 4 24 24 25 4 4 4 27 27 28 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 16 8 9 10 10 11 14 14 6 13 13 7 17 17 12 18 18 12 19 19 11 20 20 21 22 23 22 23 23 2 3 7 3 7 7 24 25 26 25 26 26 27 28 29 28 29 29 108.4989 119.5956 110.8345 127.604 119.8026 120.3454 119.8519 120.5177 118.3353 121.1469 114.3736 130.5089 115.1175 119.6939 119.738 120.5673 119.9999 119.5741 120.4238 119.4758 121.1772 119.3468 120.4583 119.8548 119.6867 111.8094 111.3707 111.7679 107.8987 106.5006 107.2246 103.3167 103.3763 116.5755 103.5758 114.1266 114.2807 114.1152 109.8393 107.8507 107.7557 109.4481 107.654 114.1437 109.4119 109.0447 108.3032 108.8243 106.8621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 5 5 5 16 16 16 5 5 5 15 15 15 4 4 9 9 10 10 8 8 10 10 8 8 9 9 11 11 14 14 9 9 14 14 9 9 9 11 11 11 5 5 5 6 6 6 6 6 18 18 7 7 19 19 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 5 5 15 15 15 15 15 15 16 16 16 16 16 16 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 12 12 12 12 12 12 12 12 8 8 24 25 26 24 25 26 27 28 29 27 28 29 6 13 5 13 5 13 7 17 7 17 12 18 12 18 6 17 6 17 12 19 12 19 1 2 3 1 2 3 21 22 23 21 22 23 11 20 11 20 10 20 10 20 -165.0131 -36.5982 79.51 -41.6018 -158.6602 -53.6897 -174.8014 68.1401 -51.3766 -172.9001 70.5481 75.9651 -45.5584 -162.1102 -171.1562 8.7968 -127.1011 52.9383 53.0085 -126.9521 -179.3369 0.9958 0.5541 -179.1131 179.3695 -1.1605 -0.521 178.9491 -0.2284 179.4361 179.8467 -0.4888 -0.1331 179.9946 179.7897 -0.0826 -179.4919 -59.0783 59.8819 0.5837 120.9973 -120.0426 -35.4806 85.3202 -154.7689 144.4722 -94.727 25.1839 0.1584 179.9958 -179.3071 0.5303 0.1682 -179.6694 -179.9571 0.2053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 174 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= 7503 NPrTT= 38601 LenC2= 6646 LenP2D= 21966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.79D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00274 0.00343 0.00461 0.00679 0.01161 0.01539 0.01789 0.01891 0.02062 0.02072 0.02081 0.02100 0.02114 0.02120 0.02142 0.02530 0.06239 0.06883 0.06990 0.07164 0.07378 0.07456 0.07963 0.10262 0.10627 0.15108 0.15636 0.15971 0.15982 0.15999 0.16003 0.16009 0.16019 0.16071 0.16120 0.16151 0.16446 0.17028 0.19620 0.21994 0.22460 0.23424 0.23633 0.23738 0.24817 0.24941 0.25011 0.25170 0.28359 0.30152 0.32168 0.32402 0.32971 0.33036 0.33181 0.33464 0.33563 0.33597 0.33667 0.33755 0.33831 0.34068 0.34464 0.34646 0.34797 0.34827 0.35929 0.36444 0.39443 0.41691 0.42196 0.43589 0.45539 0.45711 0.45950 0.47295 0.55681 0.56296 0.61336 0.80945 RFO step: Lambda=-5.66216909D-08. 1 2 3 0.00138992 0.00000173 0.00000000 0.00000158 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.66842 2.69641 2.69348 2.66535 2.79841 2.81220 2.50992 2.81699 2.68073 2.69955 2.67459 2.66583 2.83460 2.87033 2.06761 2.65588 2.06630 2.67457 2.06659 2.06933 2.08732 2.09322 2.08448 2.10195 2.07767 2.08599 2.10361 2.08457 2.07506 1.91148 2.07246 1.95631 2.10713 2.11402 2.10944 2.05968 2.11353 2.06274 2.10689 2.01109 2.18245 2.08679 2.10357 2.10378 2.07569 2.11255 2.05634 2.11430 2.07044 2.10091 2.11182 2.10647 2.09087 2.08584 1.90770 1.97902 1.92759 1.89125 1.88269 1.87281 1.85140 1.85515 1.98093 1.83008 1.96782 1.96680 1.95975 1.90058 1.90153 1.89708 1.90220 1.90199 1.93994 1.89010 1.95585 1.89537 1.89471 1.88627 2.98526 -1.02024 1.28827 -0.81354 -2.88602 -1.05024 3.13114 1.05865 -1.08591 3.11662 1.03763 1.17142 -0.90924 -2.98822 3.11547 -0.10801 -3.00420 0.21446 0.12766 -2.93687 -3.14059 0.01903 0.01047 -3.11309 3.13290 -0.00928 -0.01813 3.12287 0.00267 3.12652 3.13686 -0.02248 -0.00843 3.13961 3.14075 0.00560 3.07448 -1.10302 0.96460 -0.07449 2.03121 -2.18436 -0.42126 1.69069 -2.48991 2.63515 -1.53608 0.56650 0.01269 -3.13108 -3.12828 0.01112 0.00079 -3.13863 3.13589 -0.00352 0.00003 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00005 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00003 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00010 0.00001 -0.00032 0.00006 0.00010 0.00003 0.00005 0.00000 0.00002 0.00000 0.00000 0.00005 0.00000 0.00001 0.00004 0.00000 0.00002 0.00001 0.00001 -0.00009 0.00006 0.00006 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00016 0.00031 -0.00002 0.00014 -0.00004 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00028 -0.00030 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00042 0.00003 -0.00031 0.00007 -0.00016 -0.00006 -0.00001 0.00007 -0.00005 0.00003 0.00001 -0.00005 -0.00013 -0.00005 -0.00001 0.00005 0.00002 0.00012 -0.00011 -0.00002 -0.00001 0.00004 0.00006 0.00005 0.00052 0.00094 0.00019 0.00024 0.00013 -0.00037 -0.00032 -0.00043 -0.00216 -0.00213 -0.00217 -0.00163 -0.00161 -0.00165 -0.00025 -0.00062 -0.00073 -0.00042 -0.00062 -0.00031 0.00003 0.00005 -0.00008 -0.00006 -0.00003 -0.00010 0.00008 0.00001 0.00005 0.00003 -0.00010 -0.00011 -0.00001 -0.00001 0.00013 0.00014 -0.00123 -0.00128 -0.00126 -0.00138 -0.00142 -0.00140 0.00117 0.00158 0.00129 0.00080 0.00121 0.00092 -0.00005 -0.00006 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00003 -0.00009 -0.00003 -0.00003 -0.00006 -0.00006 0.00002 -0.00002 0.00000 0.00001 -0.00008 0.00010 -0.00002 -0.00004 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00006 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00031 0.00016 0.00017 0.00023 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00005 -0.00005 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00007 -0.00005 -0.00009 0.00015 -0.00012 0.00005 -0.00008 -0.00002 0.00002 -0.00001 0.00004 0.00004 0.00004 0.00006 0.00012 -0.00007 -0.00005 -0.00011 0.00000 0.00007 -0.00002 -0.00002 -0.00010 0.00007 -0.00006 0.00065 0.00061 0.00062 0.00065 -0.00004 -0.00002 0.00000 -0.00076 -0.00077 -0.00090 0.00003 0.00001 -0.00011 0.00000 0.00002 0.00022 0.00020 0.00004 0.00002 -0.00016 -0.00012 0.00001 0.00005 0.00016 0.00017 -0.00002 -0.00001 0.00003 -0.00002 -0.00019 -0.00023 -0.00005 0.00010 0.00017 0.00033 -0.00154 -0.00160 -0.00156 -0.00176 -0.00182 -0.00178 -0.00010 0.00010 0.00006 -0.00007 0.00013 0.00010 -0.00001 -0.00001 -0.00002 -0.00002 0.00005 0.00005 -0.00011 -0.00011 0.00008 0.00011 -0.00002 -0.00041 0.00003 0.00007 -0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00010 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00008 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00047 0.00047 0.00015 0.00036 -0.00003 0.00005 -0.00002 0.00002 0.00002 -0.00004 0.00000 0.00030 -0.00032 -0.00001 0.00004 -0.00003 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00049 -0.00002 -0.00040 0.00022 -0.00028 -0.00002 -0.00009 0.00005 -0.00003 0.00002 0.00005 0.00000 -0.00009 0.00001 0.00011 -0.00001 -0.00003 0.00001 -0.00011 0.00005 -0.00003 0.00002 -0.00004 0.00012 0.00046 0.00159 0.00080 0.00086 0.00078 -0.00041 -0.00034 -0.00043 -0.00292 -0.00290 -0.00307 -0.00161 -0.00159 -0.00176 -0.00026 -0.00060 -0.00051 -0.00022 -0.00058 -0.00029 -0.00013 -0.00007 -0.00007 -0.00001 0.00013 0.00007 0.00007 0.00000 0.00007 0.00001 -0.00029 -0.00035 -0.00007 0.00009 0.00031 0.00046 -0.00277 -0.00288 -0.00282 -0.00314 -0.00324 -0.00318 0.00107 0.00168 0.00135 0.00073 0.00135 0.00102 -0.00006 -0.00006 0.00000 0.00000 0.00006 0.00006 -0.00009 -0.00009 2.66850 2.69652 2.69346 2.66494 2.79844 2.81227 2.50989 2.81699 2.68076 2.69954 2.67459 2.66584 2.83456 2.87043 2.06759 2.65589 2.06630 2.67457 2.06659 2.06933 2.08722 2.09322 2.08456 2.10194 2.07767 2.08599 2.10360 2.08457 2.07503 1.91195 2.07293 1.95646 2.10750 2.11399 2.10949 2.05966 2.11355 2.06276 2.10685 2.01110 2.18274 2.08647 2.10357 2.10382 2.07566 2.11257 2.05634 2.11428 2.07042 2.10092 2.11183 2.10647 2.09087 2.08585 1.90818 1.97900 1.92719 1.89147 1.88241 1.87279 1.85131 1.85520 1.98090 1.83010 1.96787 1.96680 1.95966 1.90059 1.90164 1.89707 1.90218 1.90200 1.93983 1.89015 1.95583 1.89539 1.89467 1.88639 2.98572 -1.01865 1.28907 -0.81267 -2.88525 -1.05065 3.13079 1.05822 -1.08883 3.11371 1.03457 1.16981 -0.91083 -2.98998 3.11521 -0.10861 -3.00471 0.21424 0.12708 -2.93715 -3.14072 0.01896 0.01040 -3.11310 3.13303 -0.00922 -0.01806 3.12287 0.00274 3.12653 3.13657 -0.02282 -0.00850 3.13970 3.14105 0.00606 3.07170 -1.10589 0.96178 -0.07762 2.02797 -2.18754 -0.42019 1.69237 -2.48856 2.63589 -1.53473 0.56752 0.01263 -3.13115 -3.12828 0.01113 0.00085 -3.13856 3.13580 -0.00361 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000014 0.005847 0.001390 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.623582e-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 4 4 5 6 6 6 7 7 7 8 9 10 10 11 11 12 13 13 13 15 15 15 16 16 16 14 14 14 5 15 16 8 8 9 10 9 11 14 13 17 12 18 12 19 20 21 22 23 24 25 26 27 28 29 1.4121 1.4269 1.4253 1.4104 1.4809 1.4882 1.3282 1.4907 1.4186 1.4285 1.4153 1.4107 1.5 1.5189 1.0941 1.4054 1.0934 1.4153 1.0936 1.095 1.1046 1.1077 1.1031 1.1123 1.0995 1.1039 1.1132 1.1031 1.0981 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 15 4 8 8 9 9 9 11 5 5 6 6 6 7 6 6 12 7 7 12 10 10 11 8 8 8 21 21 22 1 1 1 2 2 3 4 4 4 24 24 25 4 4 4 27 27 28 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 16 8 9 10 10 11 14 14 6 13 13 7 17 17 12 18 18 12 19 19 11 20 20 21 22 23 22 23 23 2 3 7 3 7 7 24 25 26 25 26 26 27 28 29 28 29 29 109.52 118.7434 112.0884 120.7298 121.1247 120.8621 118.011 121.0961 118.1864 120.7161 115.2271 125.0449 119.5643 120.5259 120.538 118.9282 121.04 117.8194 121.1406 118.6273 120.3735 120.9981 120.6918 119.7981 119.51 109.3029 113.3894 110.4427 108.3604 107.8699 107.3041 106.0775 106.292 113.499 104.8559 112.7476 112.6895 112.2853 108.8951 108.9497 108.6947 108.9881 108.9761 111.1502 108.2948 112.0622 108.5969 108.559 108.0751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 16 5 5 5 16 16 16 5 5 5 15 15 15 4 4 9 9 10 10 8 8 10 10 8 8 9 9 11 11 14 14 9 9 14 14 9 9 9 11 11 11 5 5 5 6 6 6 6 6 18 18 7 7 19 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 5 5 15 15 15 15 15 15 16 16 16 16 16 16 8 8 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.1263095999999 AuxInfo=1/0/N:13,15,16,12,10,11,9,8,6,7,14,1,2,3,5,4/E:(2,3)(12,13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2/rA:29FFFNN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;s4;;;s5s6;s6s7;s6;s7;s10s11;s8;s1s2s3s7;s4;s4;s9;s10;s11;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.109443 0.000000 2.109743 2.114710 0.000000 8.374850 7.621113 7.330135 0.000000 7.038639 6.401327 6.098040 1.368191 0.000000 4.847411 4.299978 4.308532 3.675761 2.350527 0.000000 2.423550 2.393295 2.394777 6.000508 4.656761 2.424475 0.000000 6.175753 5.311994 5.329204 2.395246 1.301075 1.492963 3.791239 0.000000 3.688558 2.978076 2.986521 4.761816 3.472502 1.401892 1.401985 2.504937 0.000000 5.060824 4.995117 4.995482 4.209796 2.941058 1.404537 2.795535 2.514049 2.428624 0.000000 2.829208 3.490273 3.485486 6.345783 4.985869 2.807676 1.400568 4.300603 2.433388 2.426053 0.000000 4.227262 4.665299 4.660755 5.571073 4.274087 2.425778 2.417573 3.794960 2.800625 1.396507 1.398426 0.000000 6.588406 5.273829 5.713139 3.114419 2.543761 2.524542 4.378580 1.498404 3.052225 3.653029 5.113769 4.812454 0.000000 1.343433 1.346065 1.345344 7.213802 5.913279 3.788868 1.503738 4.998944 2.495604 4.298999 2.530118 3.806375 5.341343 0.000000 9.070376 8.558549 7.937029 1.501167 2.329976 4.612253 6.775715 3.589613 5.653874 4.954107 7.018243 6.203002 4.521706 7.974817 0.000000 8.962370 7.898997 7.724872 1.496883 2.477002 4.465677 6.665295 3.003398 5.305095 5.298128 7.251953 6.656013 3.037176 7.702240 2.468318 0.000000 4.028088 2.852688 2.860185 4.857770 3.719575 2.161927 2.170850 2.707745 1.091284 3.416440 3.424198 3.891866 2.857827 2.698152 5.794607 5.102270 0.000000 6.130566 6.060407 6.056150 3.841713 2.784079 2.163450 3.887853 2.719169 3.415901 1.092381 3.417471 2.165306 3.912191 5.391236 4.509966 5.084677 4.314430 0.000000 2.514402 3.753838 3.744919 7.408222 6.049686 3.898179 2.175428 5.391097 3.427839 3.408157 1.090599 2.154045 6.173037 2.765676 8.020765 8.338101 4.334495 4.309922 0.000000 4.875713 5.571010 5.562301 6.206533 4.991607 3.413268 3.405330 4.669583 3.890699 2.157342 2.157268 1.090080 5.726911 4.684662 6.725217 7.404347 4.981926 2.492344 2.472797 0.000000 7.655191 6.321844 6.813371 2.923661 2.820238 3.402921 5.420765 2.164211 4.116134 4.329086 6.045714 5.580588 1.101171 6.426069 4.413334 2.603012 3.956358 4.338574 7.106781 6.397064 0.000000 6.602162 5.121418 5.440698 3.537597 3.063924 3.084470 4.572029 2.156559 3.215903 4.391494 5.538782 5.457132 1.098265 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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 -24.29547 -24.29119 -24.29096 -14.05022 -14.01898 -10.14135 -9.93785 -9.93687 -9.92960 -9.92326 -9.92112 -9.92093 -9.91978 -9.91578 -9.91356 -9.90112 -1.23268 -1.12560 -1.12257 -0.93040 -0.81165 -0.78201 -0.72164 -0.70455 -0.67505 -0.65132 -0.63405 -0.60995 -0.57383 -0.56583 -0.52853 -0.52494 -0.52007 -0.48777 -0.45565 -0.44285 -0.43400 -0.42875 -0.41796 -0.40228 -0.39620 -0.39357 -0.38960 -0.38761 -0.37798 -0.36428 -0.35932 -0.35773 -0.35185 -0.34755 -0.33663 -0.33333 -0.33192 -0.31916 -0.30867 -0.30433 -0.24668 -0.24354 -0.20895 -0.18103 -0.06185 -0.05929 -0.01649 0.06067 0.07257 0.07317 0.07609 0.09046 0.09859 0.11030 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5.323864 5.328360 2.924272 2.527457 2.600688 4.398510 1.518911 2.987632 3.906395 5.276388 5.060422 0.000000 1.412068 1.426879 1.425329 7.405002 6.167119 3.816140 1.500007 5.034287 2.501751 4.308394 2.530172 3.815917 5.262423 0.000000 9.594394 8.931436 8.829011 1.480853 2.361793 4.718125 7.166966 3.616139 6.047683 4.811279 7.231762 6.158489 4.370386 8.523221 0.000000 9.063703 8.209870 7.764010 1.488154 2.494529 4.432620 6.721240 3.051884 5.406038 5.140956 7.209520 6.506461 3.118722 7.828495 2.462702 0.000000 4.066133 2.902752 2.764607 5.076525 4.064265 2.187873 2.167580 2.765352 1.094130 3.442815 3.440254 3.913685 2.626452 2.678137 6.377673 5.355569 0.000000 6.128669 6.087906 6.077062 3.725478 2.427528 2.166628 3.901967 2.721541 3.422271 1.093439 3.448020 2.181808 4.217661 5.401444 4.037430 4.814834 4.337769 0.000000 2.421807 3.744964 3.839094 7.535830 6.131251 3.958062 2.178557 5.448742 3.450653 3.445721 1.093590 2.189363 6.339798 2.751689 8.254771 8.286085 4.337953 4.358949 0.000000 4.839646 5.588867 5.649743 6.203664 4.841749 3.455856 3.423662 4.706719 3.914989 2.168862 2.174642 1.095042 6.028792 4.700811 6.532948 7.187601 5.008717 2.515133 2.517970 0.000000 7.649820 6.253980 6.406024 2.573342 2.684268 3.463227 5.415309 2.153215 4.019760 4.620265 6.215500 5.866691 1.104562 6.300340 3.969101 2.768135 3.686879 4.726951 7.287800 6.764493 0.000000 6.740829 5.532372 5.139096 3.404910 3.144199 3.143513 4.670268 2.206775 3.292880 4.485294 5.661727 5.568997 1.107682 5.370481 4.878441 3.112026 2.724053 4.851375 6.694586 6.565848 1.793826 0.000000 6.058497 4.501311 4.851651 3.891403 3.339159 2.730533 4.010428 2.166609 2.693472 4.084163 5.028694 5.041965 1.103058 4.684421 5.279670 4.207316 2.151685 4.588818 6.032433 6.061604 1.784529 1.780605 0.000000 9.762009 9.330962 9.001688 2.163196 2.774754 5.003988 7.379538 4.060327 6.346496 4.934363 7.338980 6.208669 4.968192 8.762442 1.112305 2.758937 6.748493 4.093455 8.321577 6.488780 4.733709 5.321953 5.934639 0.000000 9.428538 8.798177 8.911014 2.110980 2.505422 4.638875 7.024692 3.748271 6.016635 4.512289 6.945300 5.788075 4.666451 8.431838 1.099457 3.405186 6.471905 3.642069 7.925916 6.056578 4.309640 5.360450 5.422689 1.797217 0.000000 10.564238 9.764286 9.708936 2.114972 3.298756 5.668887 8.129319 4.443202 6.946265 5.863757 8.266601 7.223781 4.925510 9.442358 1.103860 2.708370 7.170537 5.113709 9.302344 7.610967 4.308737 5.392488 5.835766 1.804087 1.793490 0.000000 9.091776 8.489246 7.776472 2.156205 2.829362 4.616814 6.807626 3.445523 5.589885 5.180092 7.206493 6.474296 3.761536 7.930540 2.799814 1.113183 5.621925 4.824877 8.244349 7.092262 3.669337 3.572226 4.861663 2.636872 3.784359 3.186570 0.000000 10.125044 9.177392 8.800519 2.112360 3.395507 5.460957 7.775676 4.034949 6.439942 6.138581 8.264728 7.523679 3.941180 8.869090 2.632908 1.103108 6.341208 5.730266 9.345627 8.167528 3.339748 3.947365 4.979901 2.997579 3.644670 2.405911 1.799788 0.000000 8.611239 7.601142 7.132595 2.155910 2.817132 4.257188 6.355306 2.871685 4.984188 5.228924 7.043304 6.543963 2.458559 7.309340 3.423103 1.098074 4.729964 5.128120 8.120916 7.351855 2.172290 2.210684 3.516779 3.801978 4.245821 3.671546 1.795285 1.781643 0.000000 1.1995369 0.2211963 0.1972814 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= 183 183 183 183 183 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 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 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 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 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 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= 7503 NPrTT= 38601 LenC2= 6596 LenP2D= 21823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.36D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -834.680102619594 -834.746582316471 -0.066479696876 -834.920377010069 -0.173794693599 -834.924200527446 -0.003823517376 -834.952590215974 -0.028389688528 -834.955070323721 -0.002480107747 -834.955290560430 -0.000220236709 -834.955314695181 -0.000024134751 -834.955170794174 0.000143901007 -834.955170493709 0.000000300465 -834.955171141154 -0.000000647445 -834.955171189639 -0.000000048485 -834.955171243319 -0.000000053680 -834.955171246759 -0.000000003439 -834.955171246879 -0.000000000120 -834.955171246873 0.000000000006 -834.955171247 16 8.320691625365e+02 -4.158190965669e+03 1.391580143040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.91636830e+00 1.11259730e-01 4.42374805e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 9 9 9 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 1 -0.049951022 -0.051509796 0.008528828 -0.002518110 0.060324898 0.044827477 0.025017497 0.014762661 -0.069383331 0.015478571 0.008300875 -0.026417721 -0.005307560 -0.023574938 0.005195671 0.011492527 0.006077324 -0.004388685 -0.008192156 0.002432435 -0.002918667 -0.013218724 -0.001475641 -0.001030541 -0.003039677 0.005493960 0.000961281 0.006044827 -0.006619068 0.001991414 -0.010451014 -0.005197069 -0.000607325 0.000173448 -0.009242351 0.003164633 0.004504417 0.012391833 0.012484005 0.026685867 -0.021377471 0.014643719 0.005093608 -0.009255056 0.014134216 0.007179308 0.002079833 0.017682933 -0.000678416 0.002663297 -0.001084136 0.001832662 0.000707867 -0.000036635 -0.003526703 0.000877689 -0.001085550 -0.000739903 -0.003086399 0.001318143 -0.003182690 0.001240447 0.001451150 0.000049134 0.006115638 -0.002625782 -0.002788845 -0.001655432 -0.000138260 -0.002508976 0.005883507 -0.004581007 -0.001985553 0.004439521 0.002820896 0.003132501 0.001121981 -0.001493779 -0.004307319 0.000060300 -0.006696138 0.001083614 -0.002473939 -0.000948869 0.004628690 0.000493094 -0.005767940 0.069383331 0.015789450 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -834.986867168389 -834.986908165665 -0.000040997276 -834.986907022681 0.000001142984 -834.986908519864 -0.000001497183 -834.986908537152 -0.000000017287 -834.986908573949 -0.000000036797 -834.986908574865 -0.000000000917 -834.986908575010 -0.000000000145 -834.986908575008 0.000000000002 -834.986908575 9 8.310736129716e+02 -4.126878761528e+03 1.376599160445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 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 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 -24.301750 -24.294213 -24.292954 -14.046972 -14.026545 -10.145994 -9.950401 -9.942427 -9.933929 -9.932736 -9.926338 -9.926067 -9.923199 -9.920445 -9.915961 -9.906122 -1.180238 -1.107165 -1.098519 -0.920537 -0.808208 -0.782935 -0.721068 -0.703529 -0.671807 -0.653433 -0.633925 -0.606393 -0.565074 -0.559547 -0.521421 -0.506758 -0.505805 -0.484178 -0.453655 -0.440828 -0.432623 -0.425064 -0.413715 -0.399983 -0.396836 -0.388903 -0.383284 -0.381185 -0.369389 -0.363283 -0.358792 -0.353567 -0.352005 -0.347245 -0.340640 -0.336364 -0.335312 -0.319837 -0.316731 -0.300533 -0.257456 -0.244748 -0.229125 -0.171689 -0.084265 -0.065660 -0.014284 0.036988 0.048518 0.058412 0.066569 0.080876 0.093090 0.098502 0.100999 0.115394 0.120728 0.125492 0.128823 0.136025 0.146681 0.151948 0.156843 0.163522 0.171574 0.182666 0.185481 0.195909 0.205804 0.218261 0.221641 0.227863 0.245804 0.254933 0.256942 0.262442 0.270293 0.275291 0.286314 0.295115 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|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 0.86124 1.03052 0.90942 1.19454 1.32024 1.39750 0.37314 0.44978 0.49760 1.13104 0.86125 1.03023 0.91520 1.40581 1.33961 1.16043 0.50067 0.46034 0.36567 1.13103 0.86125 1.02994 0.91559 1.41456 1.23047 1.26180 0.50535 0.39827 0.42264 1.15941 0.83093 0.84029 0.72731 0.86668 0.95851 1.16248 0.07319 0.11285 0.37244 1.15989 0.83012 0.89404 0.79703 0.85130 1.14107 0.87165 -0.05411 0.28777 0.28738 1.17439 0.81385 0.75604 0.46374 0.90562 0.91547 0.77052 -0.17570 -0.19444 0.21326 1.17427 0.81402 0.75358 0.39416 0.87874 0.92017 0.83594 -0.11437 -0.18450 0.22840 1.17440 0.81402 0.76474 0.37138 0.87966 0.88457 0.79053 -0.04354 0.07887 0.21503 1.17434 0.81388 0.74690 0.60662 0.91046 0.94772 0.76373 0.04614 0.20691 0.24156 1.17440 0.81399 0.75626 0.56720 0.95772 0.91364 0.73158 0.14821 0.09094 0.21361 1.17438 0.81405 0.75263 0.57272 0.95177 0.90766 0.75145 0.14591 0.08448 0.23253 1.17440 0.81412 0.75449 0.52440 0.91259 0.94224 0.75509 -0.06699 0.15082 0.24608 1.17417 0.81430 0.72206 0.72373 0.94826 0.87491 0.91611 0.26584 0.15503 0.22176 1.17490 0.81364 0.81268 0.38717 0.84480 0.74562 0.68650 0.10840 0.10886 0.08445 1.17430 0.81430 0.73956 0.67307 0.86384 0.86003 0.95141 0.15044 0.14481 0.21981 1.17428 0.81435 0.73494 0.70352 0.94840 0.85296 0.88055 0.20651 0.14319 0.17340 0.51461 0.22922 0.51045 0.20615 0.51191 0.22239 0.51514 0.25077 0.50626 0.23248 0.50580 0.25710 0.50925 0.24468 0.50954 0.27879 0.51153 0.23797 0.51220 0.27194 0.50801 0.26884 0.51127 0.25911 0.51659 0.22135 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 C C C C C C C C C C C H H H H H H H H H H H H H -0.165000 -0.170255 -0.170892 -0.104082 -0.066136 0.357259 0.299589 0.070352 -0.458256 -0.367553 -0.387577 -0.207245 -0.816174 0.232973 -0.591565 -0.632090 0.256167 0.283403 0.265701 0.234091 0.261258 0.237099 0.246074 0.211668 0.250505 0.215862 0.223151 0.229613 0.262059 0.00000 2.14054598e+00 -1.17171647e-01 -2.61325512e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4407 -0.2978 -0.6642 5.4892 -91.1650 -85.3898 -97.5279 9.7065 -2.2784 0.3781 0.1959 5.9711 -6.1670 9.7065 -2.2784 0.3781 100.8917 -15.8472 -11.0009 -8.5686 -11.9949 -18.0967 -11.2880 1.6994 -4.7468 -5.5768 -4931.8291 -921.8302 -251.8748 34.1549 -20.6999 -21.4782 -19.8548 13.9828 -29.7502 -995.6113 -937.6223 -217.7656 -27.4809 8.4412 -18.0595 0 -834.9869086 8.016E-9 2.237E-5 0.1456345,4.4393515,-4.5849861,7.2165231,-1.6939048,0.2811118 C01 [X(C11H13F3N2)] 2.140546 -0.1171716 -0.2613255 @ -0.000025415 -0.000018254 -0.000010124 -0.000012117 0.000001724 0.000018842 0.000002652 0.000007471 -0.000003745 0.000037176 -0.000053920 -0.000019106 -0.000079125 0.000052304 0.000029512 0.000011139 -0.000012330 0.000004123 -0.000018830 0.000022646 -0.000016576 0.000044862 -0.000055830 -0.000067359 0.000003567 0.000019893 -0.000006125 -0.000011679 0.000011965 0.000012875 -0.000001855 -0.000011429 0.000024791 0.000001810 0.000004132 -0.000002913 0.000045937 0.000060626 -0.000009921 0.000060341 -0.000005787 -0.000000388 0.000011691 0.000022513 0.000011219 -0.000014411 0.000013534 -0.000015031 -0.000000989 -0.000003776 0.000000920 0.000001256 -0.000002685 0.000004633 0.000000035 0.000003158 -0.000001899 0.000000749 0.000000503 0.000005978 -0.000034424 0.000006986 0.000008175 -0.000011095 -0.000027882 -0.000002462 -0.000009537 -0.000013128 0.000020484 -0.000000541 -0.000004686 0.000008827 0.000004873 -0.000006935 0.000002143 0.000004388 -0.000012213 0.000005120 0.000000045 0.000006800 0.000002206 -0.000001123 -0.000010364 -0.000001424 -0.000009381 0.000004962 -0.000002774 217.1263095999999 AuxInfo=1/0/N:13,15,16,12,10,11,9,8,6,7,14,1,2,3,5,4/E:(2,3)(12,13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2/rA:29FFFNN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;s4;;;s5s6;s6s7;s6;s7;s10s11;s8;s1s2s3s7;s4;s4;s9;s10;s11;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000290939 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H13F3N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.1263095999999 0 1 AuxInfo=1/0/N:13,15,16,12,10,11,9,8,6,7,14,1,2,3,5,4/E:(2,3)(12,13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2/rA:29FFFNN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;s4;;;s5s6;s6s7;s6;s7;s10s11;s8;s1s2s3s7;s4;s4;s9;s10;s11;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28111.inp" -scrdir="/scratch/" chk=000290939-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290939 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 1.0078250 1 1 1 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 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| 0.000124 0.000033 0.137515 0.031196 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.209449e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1084.2190262727 186 436 186 60 60 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 0 217.1263095999999 AuxInfo=1/0/N:13,15,16,12,10,11,9,8,6,7,14,1,2,3,5,4/E:(2,3)(12,13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2/rA:29FFFNN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;s4;;;s5s6;s6s7;s6;s7;s10s11;s8;s1s2s3s7;s4;s4;s9;s10;s11;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268456 0.000000 2.270403 2.260623 0.000000 8.577784 7.747225 7.611442 0.000000 7.271832 6.604530 6.489864 1.410443 0.000000 4.895833 4.358114 4.312074 3.709770 2.382007 0.000000 2.435791 2.437461 2.435363 6.152579 4.839734 2.460721 0.000000 6.239785 5.386350 5.311272 2.380747 1.328191 1.490689 3.831822 0.000000 3.730719 3.034346 2.967410 4.904635 3.686915 1.418584 1.415333 2.533906 0.000000 5.059116 5.026863 5.021769 4.199081 2.793980 1.428537 2.808715 2.539219 2.440606 0.000000 2.786381 3.508026 3.565340 6.461580 5.062239 2.864496 1.410695 4.355168 2.460817 2.451318 0.000000 4.201084 4.687065 4.727154 5.603293 4.198326 2.467076 2.430300 3.831888 2.819957 1.405433 1.415320 0.000000 6.615700 5.323865 5.328361 2.924272 2.527458 2.600689 4.398511 1.518911 2.987633 3.906395 5.276389 5.060423 0.000000 1.412069 1.426879 1.425328 7.405002 6.167119 3.816140 1.500007 5.034287 2.501750 4.308394 2.530172 3.815918 5.262424 0.000000 9.594394 8.931436 8.829012 1.480854 2.361793 4.718126 7.166966 3.616140 6.047684 4.811279 7.231763 6.158489 4.370386 8.523221 0.000000 9.063703 8.209870 7.764010 1.488154 2.494529 4.432620 6.721240 3.051884 5.406038 5.140955 7.209520 6.506461 3.118721 7.828494 2.462703 0.000000 4.066133 2.902752 2.764607 5.076526 4.064266 2.187873 2.167580 2.765352 1.094130 3.442815 3.440254 3.913686 2.626453 2.678137 6.377674 5.355569 0.000000 6.128668 6.087906 6.077062 3.725478 2.427528 2.166627 3.901966 2.721541 3.422271 1.093439 3.448020 2.181808 4.217661 5.401443 4.037430 4.814834 4.337769 0.000000 2.421806 3.744964 3.839094 7.535830 6.131252 3.958062 2.178556 5.448742 3.450652 3.445721 1.093590 2.189363 6.339798 2.751689 8.254771 8.286085 4.337953 4.358949 0.000000 4.839645 5.588866 5.649742 6.203665 4.841749 3.455855 3.423661 4.706719 3.914989 2.168862 2.174641 1.095041 6.028793 4.700811 6.532949 7.187601 5.008717 2.515133 2.517970 0.000000 7.649820 6.253980 6.406025 2.573342 2.684268 3.463227 5.415309 2.153215 4.019760 4.620264 6.215500 5.866691 1.104562 6.300340 3.969101 2.768135 3.686879 4.726950 7.287800 6.764493 0.000000 6.740830 5.532373 5.139096 3.404910 3.144200 3.143514 4.670269 2.206775 3.292880 4.485294 5.661728 5.568998 1.107683 5.370481 4.878442 3.112026 2.724054 4.851375 6.694586 6.565848 1.793826 0.000000 6.058498 4.501312 4.851651 3.891403 3.339160 2.730533 4.010428 2.166609 2.693472 4.084163 5.028694 5.041966 1.103058 4.684421 5.279671 4.207315 2.151685 4.588817 6.032433 6.061604 1.784529 1.780605 0.000000 9.762010 9.330963 9.001688 2.163196 2.774754 5.003988 7.379539 4.060328 6.346497 4.934363 7.338981 6.208670 4.968192 8.762443 1.112305 2.758938 6.748494 4.093455 8.321577 6.488781 4.733709 5.321954 5.934639 0.000000 9.428538 8.798177 8.911014 2.110979 2.505421 4.638875 7.024692 3.748271 6.016635 4.512289 6.945301 5.788075 4.666450 8.431838 1.099456 3.405186 6.471905 3.642069 7.925916 6.056578 4.309640 5.360450 5.422689 1.797217 0.000000 10.564238 9.764286 9.708936 2.114971 3.298756 5.668887 8.129319 4.443202 6.946265 5.863757 8.266601 7.223781 4.925510 9.442358 1.103860 2.708370 7.170537 5.113709 9.302344 7.610967 4.308737 5.392488 5.835766 1.804088 1.793490 0.000000 9.091777 8.489247 7.776473 2.156205 2.829362 4.616814 6.807627 3.445524 5.589886 5.180092 7.206494 6.474296 3.761536 7.930540 2.799815 1.113183 5.621925 4.824877 8.244349 7.092262 3.669337 3.572226 4.861663 2.636873 3.784359 3.186570 0.000000 10.125045 9.177393 8.800520 2.112360 3.395508 5.460958 7.775677 4.034950 6.439943 6.138581 8.264728 7.523680 3.941181 8.869091 2.632909 1.103109 6.341208 5.730266 9.345627 8.167529 3.339749 3.947365 4.979902 2.997580 3.644670 2.405911 1.799788 0.000000 8.611240 7.601143 7.132596 2.155911 2.817133 4.257189 6.355307 2.871686 4.984189 5.228925 7.043305 6.543964 2.458559 7.309341 3.423104 1.098073 4.729964 5.128120 8.120917 7.351855 2.172290 2.210685 3.516779 3.801978 4.245821 3.671546 1.795285 1.781643 0.000000 C11H13F3N2 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 0 217.1263095999999 AuxInfo=1/0/N:13,15,16,12,10,11,9,8,6,7,14,1,2,3,5,4/E:(2,3)(12,13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2/rA:29FFFNN2C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;s4;;;s5s6;s6s7;s6;s7;s10s11;s8;s1s2s3s7;s4;s4;s9;s10;s11;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1995367 0.2211963 0.1972814 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= 7503 NPrTT= 38601 LenC2= 6596 LenP2D= 21823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.36D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -834.710988157851 -834.751529358664 -0.040541200813 -834.953523458602 -0.201994099938 -834.965019180940 -0.011495722338 -834.982014265864 -0.016995084924 -834.986512210853 -0.004497944989 -834.986821713420 -0.000309502567 -834.986855291564 -0.000033578144 -834.986856803629 -0.000001512065 -834.986919666028 -0.000062862399 -834.986919761942 -0.000000095914 -834.986919826860 -0.000000064918 -834.986920012768 -0.000000185908 -834.986920047766 -0.000000034998 -834.986920049249 -0.000000001483 -834.986920049315 -0.000000000066 -834.986920049325 -0.000000000010 -834.986920049339 -0.000000000014 -834.986920049 18 8.310735273630e+02 -4.126878594271e+03 1.376599120586e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510324. 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= 17391 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= 8.40D-15 1.11D-09 XBig12= 7.61D+02 2.01D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.40D-15 1.11D-09 XBig12= 2.48D+02 2.74D+00. 87 vectors produced by pass 2 Test12= 8.40D-15 1.11D-09 XBig12= 4.04D-01 7.08D-02. 87 vectors produced by pass 3 Test12= 8.40D-15 1.11D-09 XBig12= 1.53D-04 2.04D-03. 60 vectors produced by pass 4 Test12= 8.40D-15 1.11D-09 XBig12= 2.16D-08 1.31D-05. 7 vectors produced by pass 5 Test12= 8.40D-15 1.11D-09 XBig12= 2.63D-12 1.37D-07. 3 vectors produced by pass 6 Test12= 8.40D-15 1.11D-09 XBig12= 6.31D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 418 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.725 -11.332 138.589 3.333 1.771 78.366 457.453 -10.804 264.945 2.045 6.375 127.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1472.400S 2018-04-11T21:02:08.000+02:00 -24.30175 -24.29422 -24.29295 -14.04698 -14.02655 -10.14599 -9.95041 -9.94242 -9.93393 -9.93273 -9.92634 -9.92606 -9.92320 -9.92044 -9.91596 -9.90612 -1.18024 -1.10716 -1.09852 -0.92054 -0.80821 -0.78294 -0.72107 -0.70353 -0.67180 -0.65343 -0.63392 -0.60639 -0.56507 -0.55955 -0.52142 -0.50676 -0.50581 -0.48418 -0.45365 -0.44083 -0.43262 -0.42507 -0.41372 -0.39998 -0.39683 -0.38890 -0.38329 -0.38119 -0.36939 -0.36328 -0.35879 -0.35357 -0.35201 -0.34725 -0.34064 -0.33636 -0.33531 -0.31984 -0.31673 -0.30053 -0.25746 -0.24475 -0.22912 -0.17169 -0.08427 -0.06566 -0.01428 0.03699 0.04852 0.05841 0.06657 0.08088 0.09309 0.09850 0.10100 0.11539 0.12072 0.12548 0.12882 0.13603 0.14668 0.15195 0.15682 0.16352 0.17158 0.18267 0.18548 0.19591 0.20580 0.21826 0.22164 0.22787 0.24582 0.25494 0.25698 0.26247 0.27031 0.27528 0.28630 0.29514 0.29877 0.30815 0.32080 0.32798 0.33393 0.34260 0.34449 0.35271 0.36131 0.37457 0.38417 0.38900 0.39256 0.40059 0.40619 0.41992 0.42861 0.44972 0.45648 0.47894 0.48730 0.50341 0.52533 0.54932 0.57662 0.58154 0.60159 0.61068 0.61679 0.63506 0.67285 0.68217 0.69814 0.72196 0.74045 0.76728 0.77882 0.81526 0.82133 0.85713 0.88400 0.89502 0.91816 0.92766 0.94993 0.95689 0.96151 0.97027 0.99653 1.01793 1.03878 1.05686 1.06129 1.07255 1.08126 1.08677 1.09599 1.10596 1.13029 1.13229 1.14908 1.16837 1.18391 1.21566 1.22930 1.28921 1.32747 1.34830 1.39325 1.46245 1.49734 1.76878 1.86938 2.19596 22.24977 22.41649 22.51835 22.52303 22.55311 22.57767 22.60640 22.62838 22.67983 22.70992 22.77318 31.45143 31.54010 52.90255 52.94275 53.06904 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 C C C C C C C C C C C H H H H H H H H H H H H H -0.165000 -0.170249 -0.170893 -0.104165 -0.066107 0.357252 0.299581 0.070422 -0.458277 -0.367648 -0.387535 -0.207262 -0.816134 0.232976 -0.591525 -0.632126 0.256194 0.283425 0.265690 0.234105 0.261242 0.237076 0.246059 0.211670 0.250503 0.215858 0.223170 0.229641 0.262059 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 F F F N N C C C C C C C C C C C -0.165000 -0.170249 -0.170893 -0.104165 -0.066107 0.357252 0.299581 0.070422 -0.202083 -0.084223 -0.121845 0.026842 -0.071757 0.232976 0.086506 0.082743 0.00000 2.14182402e+00 1.46313325e-01 2.34861303e-01 2.36725231e+02 -1.13323654e+01 1.38588614e+02 3.33280891e+00 1.77134809e+00 7.83663002e+01 -9.5148 -0.0007 -0.0002 0.0004 1.7986 4.2688 13.4760 28.4375 57.0112 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 6.7788 28.4001 57.0024 85.5158 112.7723 121.2685 133.7620 166.8992 188.7485 210.3336 248.8156 262.5429 299.1353 305.2307 331.4404 340.8286 377.0376 384.1814 424.1931 434.6136 466.1553 479.3045 522.3465 529.6901 607.8529 632.6600 642.2629 696.6047 706.5633 788.9757 817.2340 825.0140 896.3208 939.8138 951.9689 979.3071 984.7919 1004.4380 1007.8276 1013.3077 1024.1396 1034.3047 1051.9697 1083.3885 1088.5143 1104.0115 1126.3957 1182.1336 1214.0587 1236.4509 1263.0770 1310.4342 1331.3404 1384.2779 1392.9156 1415.1456 1421.7799 1434.8694 1458.0787 1465.8721 1470.7610 1475.6781 1476.5892 1484.7292 1499.7512 1545.6084 1594.8459 1612.0054 2928.1753 2935.8045 2971.5072 3057.3479 3058.9982 3062.8754 3087.5392 3126.5093 3131.9523 3143.6207 3160.1819 3170.2479 3179.2336 10.6125 3.6625 2.9900 4.0299 1.6942 3.3459 2.4472 2.6532 1.5995 2.3651 1.7474 5.3722 5.4028 2.5245 3.8667 4.4740 2.6261 5.0283 3.5182 4.9206 3.8331 4.7886 4.0189 7.6941 11.9157 5.7454 5.2324 2.0381 5.6384 5.6557 1.4491 5.1814 1.5646 1.4349 2.3524 8.2448 6.0425 5.2651 1.4061 1.6340 1.7589 2.1283 4.9763 1.2834 1.8891 1.6762 1.3997 1.1044 3.3072 2.2581 2.8384 1.3536 4.2124 1.2530 8.0739 1.1406 3.1334 1.2562 1.0593 1.0912 1.0835 1.1341 1.4312 1.3381 1.0891 5.3124 6.3657 6.0450 1.0516 1.0491 1.0389 1.0933 1.0856 1.0835 1.0991 1.0994 1.0983 1.0878 1.0910 1.0921 1.0982 0.0003 0.0017 0.0057 0.0174 0.0127 0.0290 0.0258 0.0435 0.0336 0.0616 0.0637 0.2182 0.2848 0.1386 0.2503 0.3062 0.2200 0.4373 0.3730 0.5476 0.4908 0.6482 0.6461 1.2719 2.5940 1.3549 1.2717 0.5827 1.6585 2.0743 0.5702 2.0779 0.7406 0.7467 1.2560 4.6588 3.4527 3.1297 0.8415 0.9885 1.0870 1.3415 3.2446 0.8876 1.3188 1.2037 1.0463 0.9093 2.8721 2.0339 2.6680 1.3696 4.3990 1.4147 9.2296 1.3459 3.7319 1.5238 1.3269 1.3815 1.3810 1.4550 1.8385 1.7380 1.4433 7.4773 9.5397 9.2550 5.3126 5.3273 5.4047 6.0211 5.9850 5.9887 6.1730 6.3318 6.3474 6.3337 6.4195 6.4669 6.5400 0.0771 0.7580 6.3975 1.6278 2.4293 1.4271 1.0806 4.5190 1.0704 0.5217 2.8169 3.4236 5.3016 27.5444 28.6586 14.2803 5.3193 1.9287 5.9214 1.4357 31.5366 1.2930 9.3911 2.0331 18.0464 2.5024 7.4519 28.4140 2.7012 45.5359 59.6574 48.4939 27.7517 13.9970 15.8687 202.3218 24.8344 149.1829 6.1277 18.5310 21.1084 33.9205 186.3298 7.4608 39.7542 5.7850 27.1997 1.0601 20.4265 16.2650 280.6338 17.2124 72.7188 33.3126 2.3252 3.2640 13.8399 14.1316 10.4317 1.1116 20.8448 22.9397 37.8313 15.0905 23.5724 71.4837 2.3780 11.6129 67.3220 186.1689 14.8565 12.5405 10.2939 57.9721 16.2157 17.1259 12.2304 9.3552 3.5238 0.5644 8.1447 9 9 9 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 1 0.04 -0.03 0.39 -0.21 0.30 -0.14 0.16 -0.25 -0.23 0.00 -0.01 0.04 0.00 -0.01 0.00 0.00 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