Gaussian 09 GINC-KIMIK2024 CBGUSER 000293591 EM64L-G09RevD.01 23-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 254.0855191999999 0 1 AuxInfo=1/0/N:16,17,11,10,12,13,9,14,15,1,2,3,4,5,6,8,7/E:(1,2)(8,9)(10,11,12,13,14,15)/CRV:6.3,16.1/rA:29FFFFFFOO1CCCCC3CCCCHHHHHHHHHHHH/rB:;;;;;;;s7;s9;;s11;s8s10s11;s1s2s3s9;s4s5s6s9;s12;s12;s10;s10;s11;s11;s12;s16;s16;s16;s17;s17;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4270.inp" -scrdir="/scratch/" chk=000293591.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 000293591 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 19 19 19 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 11 12 12 12 16 16 16 17 17 17 14 14 14 15 15 15 9 29 13 10 14 15 13 18 19 12 13 20 21 16 17 22 23 24 25 26 27 28 1.3422 1.3404 1.3342 1.3417 1.3348 1.3375 1.4013 1.0252 1.2157 1.5328 1.5727 1.569 1.5226 1.1187 1.112 1.5515 1.5016 1.1065 1.1142 1.529 1.5315 1.1212 1.1003 1.0957 1.0955 1.0944 1.0981 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 7 7 7 10 10 14 9 9 9 13 13 18 12 12 12 13 13 20 11 11 11 16 16 17 8 8 10 1 1 1 2 2 3 4 4 4 5 5 6 12 12 12 23 23 24 12 12 12 26 26 27 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 29 10 14 15 14 15 15 13 18 19 18 19 19 13 20 21 20 21 21 16 17 22 17 22 22 10 11 11 2 3 9 3 9 9 5 6 9 6 9 9 23 24 25 24 25 25 26 27 28 27 28 28 111.8121 114.5814 107.4069 101.4082 110.924 110.796 111.3563 114.1363 110.2935 110.6216 106.1924 111.0322 103.9878 112.2794 109.3641 108.6957 112.1774 108.5691 105.4726 111.009 111.2375 106.4858 111.2533 108.428 108.2303 120.2312 123.3562 116.402 103.8116 104.3255 113.9302 105.1386 115.0294 113.4546 104.5933 104.5617 114.5747 104.8513 115.3443 111.8423 111.9017 111.7848 111.5944 106.6015 107.244 107.4195 112.1081 110.741 112.2104 106.9052 108.2926 106.2705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 29 29 29 7 7 7 14 14 14 15 15 15 7 7 7 10 10 10 15 15 15 7 7 7 10 10 10 14 14 14 9 9 18 18 19 19 13 13 13 20 20 20 21 21 21 12 12 20 20 21 21 11 11 11 17 17 17 22 22 22 11 11 11 16 16 16 22 22 22 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 14 15 13 18 19 13 18 19 13 18 19 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 8 11 8 11 8 11 16 17 22 16 17 22 16 17 22 8 10 8 10 8 10 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 -42.0853 81.6243 -161.4653 46.2294 -73.2095 172.3023 -75.58 164.9812 50.4929 160.2081 40.7693 -73.719 -83.7434 156.5565 35.4408 42.1725 -77.5276 161.3567 166.0649 46.3648 -74.7509 168.8503 -69.6056 50.09 46.8058 168.3499 -71.9545 -77.1591 44.385 164.0806 -23.5045 157.6398 98.2224 -80.6334 -149.3621 31.7822 68.1524 -56.3088 -174.0211 -166.6511 68.8877 -48.8246 -51.9771 -176.4382 65.8494 -70.5506 108.2658 165.8105 -15.3731 49.6523 -131.5313 -55.0956 64.3964 -175.2777 69.3566 -171.1514 -50.8255 -171.7353 -52.2434 68.0826 -51.4417 -170.746 70.6849 -175.765 64.9307 -53.6384 65.2087 -54.0956 -172.6647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 7169 LenP2D= 23632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.95D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00122 0.00235 0.00339 0.00360 0.00475 0.00614 0.00673 0.02210 0.03271 0.03658 0.04324 0.04531 0.04671 0.04924 0.05121 0.05351 0.05411 0.05493 0.05562 0.05591 0.05700 0.06204 0.06860 0.07300 0.08434 0.08847 0.09215 0.09641 0.09760 0.12477 0.13782 0.14100 0.15832 0.15890 0.15953 0.16010 0.16056 0.16585 0.16880 0.17303 0.17941 0.19491 0.20285 0.22114 0.23178 0.23940 0.24190 0.24992 0.25332 0.26153 0.26240 0.27603 0.28301 0.28704 0.29458 0.29706 0.31348 0.31460 0.31970 0.32061 0.32339 0.32675 0.33170 0.33408 0.33922 0.34013 0.34176 0.34206 0.34295 0.34330 0.35913 0.42585 0.45204 0.49929 0.54682 0.56804 0.57317 0.58185 0.76802 0.91946 RFO step: Lambda=-7.40730503D-08. 1 2 3 0.00201242 0.00000221 0.00000000 0.00000120 0.00000005 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.68173 2.67922 2.63038 2.68004 2.63442 2.66506 2.71171 1.92143 2.40387 2.95509 2.96862 2.95379 2.90620 2.09270 2.07981 2.97994 2.85568 2.08811 2.08824 2.91951 2.92334 2.09567 2.08774 2.08781 2.08891 2.09025 2.08775 2.09113 1.87690 1.99307 1.89295 1.84432 1.90318 1.89267 1.93756 1.97862 1.86829 1.92951 1.85958 1.94585 1.87601 1.98212 1.89890 1.88164 1.91895 1.87852 1.90201 1.95050 1.96954 1.82107 1.94639 1.88798 1.88088 2.07948 2.11698 2.08575 1.84953 1.87252 1.90218 1.87632 1.96898 1.98703 1.87611 1.85531 1.95217 1.87637 1.98081 1.91723 1.94698 1.94479 1.92388 1.87497 1.88425 1.88653 1.95486 1.92158 1.94876 1.87812 1.89154 1.86540 -0.43895 1.68701 -2.51754 0.78302 -1.26233 2.98260 -1.33731 2.90052 0.86227 2.83406 0.78871 -1.24954 -1.14836 3.08559 0.94109 1.03174 -1.01750 3.12118 3.11590 1.06665 -1.07784 3.13873 -1.01809 1.08285 0.99481 3.12118 -1.06106 -1.09562 1.03075 3.13169 -0.71043 2.47807 1.34001 -1.75468 -2.90130 0.28720 1.13742 -1.07277 -3.10974 -3.00255 1.07044 -0.96653 -0.94228 3.13071 1.09374 -1.48437 1.60928 2.66668 -0.52286 0.59712 -2.59242 -1.10206 0.99345 3.08800 1.12066 -3.06701 -0.97246 -3.09714 -1.00163 1.09293 -0.87923 -2.96823 1.24584 -3.09161 1.10257 -0.96654 1.12194 -0.96705 -3.03617 0.00009 -0.00004 -0.00002 0.00002 0.00000 0.00003 0.00003 -0.00004 -0.00004 -0.00005 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00005 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00005 0.00005 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00008 0.00005 0.00005 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00004 -0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00005 0.00002 0.00009 -0.00008 -0.00008 0.00003 0.00001 0.00009 0.00011 -0.00009 -0.00002 -0.00010 0.00001 -0.00014 -0.00002 0.00002 0.00008 0.00004 0.00002 0.00010 -0.00020 0.00003 0.00005 -0.00001 0.00004 0.00009 -0.00006 -0.00003 -0.00001 -0.00001 0.00007 -0.00001 -0.00005 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00004 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00008 0.00009 -0.00007 -0.00001 0.00003 0.00004 -0.00055 -0.00057 -0.00054 -0.00020 -0.00030 -0.00033 -0.00028 -0.00038 -0.00041 -0.00027 -0.00036 -0.00040 0.00012 0.00012 0.00017 0.00016 0.00016 0.00021 0.00015 0.00015 0.00020 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00010 0.00010 0.00010 0.00109 0.00093 0.00127 0.00110 0.00122 0.00106 0.00061 0.00062 0.00066 0.00060 0.00061 0.00065 0.00063 0.00064 0.00068 0.00097 0.00114 0.00104 0.00121 0.00095 0.00112 0.00037 0.00036 0.00032 0.00022 0.00022 0.00018 0.00029 0.00029 0.00025 -0.00041 -0.00041 -0.00047 -0.00042 -0.00043 -0.00048 -0.00046 -0.00046 -0.00052 0.00027 -0.00009 -0.00009 0.00009 0.00001 0.00004 0.00012 -0.00005 -0.00007 -0.00008 -0.00001 -0.00006 0.00004 0.00002 0.00002 -0.00023 0.00007 0.00003 0.00002 0.00007 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00003 0.00004 -0.00008 0.00021 -0.00008 -0.00011 -0.00009 0.00007 -0.00001 0.00008 0.00043 -0.00007 -0.00008 -0.00012 -0.00023 0.00003 0.00009 0.00002 -0.00001 -0.00004 -0.00009 -0.00008 0.00011 0.00009 -0.00015 0.00003 0.00002 0.00009 0.00003 -0.00010 0.00001 0.00004 -0.00015 0.00000 0.00005 0.00005 -0.00002 0.00003 -0.00008 -0.00001 0.00008 0.00000 -0.00011 0.00002 0.00004 0.00001 0.00001 0.00003 0.00010 -0.00005 -0.00004 -0.00004 -0.00003 0.00005 -0.00035 -0.00038 -0.00049 -0.00068 -0.00090 -0.00083 -0.00066 -0.00088 -0.00081 -0.00063 -0.00086 -0.00079 -0.00088 -0.00082 -0.00090 -0.00072 -0.00066 -0.00075 -0.00069 -0.00064 -0.00072 0.00015 0.00013 0.00017 -0.00008 -0.00010 -0.00006 -0.00001 -0.00003 0.00000 0.00129 0.00073 0.00181 0.00125 0.00142 0.00086 0.00014 0.00031 0.00018 0.00021 0.00038 0.00025 0.00016 0.00033 0.00020 0.00001 0.00058 -0.00011 0.00046 0.00003 0.00060 -0.00014 -0.00018 -0.00010 -0.00017 -0.00021 -0.00013 -0.00022 -0.00026 -0.00018 0.00110 0.00111 0.00110 0.00124 0.00125 0.00124 0.00128 0.00128 0.00128 0.00019 -0.00004 -0.00004 0.00009 0.00000 0.00005 0.00009 -0.00004 -0.00005 -0.00004 -0.00004 -0.00009 0.00005 0.00001 0.00002 -0.00020 0.00007 0.00000 0.00002 0.00005 0.00000 -0.00003 0.00002 0.00001 0.00002 0.00002 0.00002 0.00005 -0.00013 0.00023 0.00002 -0.00018 -0.00016 0.00010 0.00000 0.00017 0.00055 -0.00016 -0.00010 -0.00022 -0.00022 -0.00011 0.00006 0.00004 0.00007 0.00000 -0.00007 0.00002 -0.00009 0.00011 -0.00009 0.00002 0.00005 0.00019 -0.00002 -0.00013 0.00000 0.00003 -0.00008 -0.00001 0.00000 0.00006 -0.00003 0.00003 -0.00008 -0.00004 0.00012 0.00000 -0.00008 0.00001 0.00003 0.00001 0.00003 0.00001 0.00003 0.00004 -0.00010 -0.00004 0.00000 0.00008 -0.00090 -0.00094 -0.00104 -0.00088 -0.00120 -0.00117 -0.00094 -0.00126 -0.00123 -0.00090 -0.00122 -0.00119 -0.00075 -0.00070 -0.00074 -0.00056 -0.00050 -0.00054 -0.00054 -0.00049 -0.00052 0.00017 0.00016 0.00019 -0.00005 -0.00007 -0.00003 0.00009 0.00007 0.00010 0.00238 0.00166 0.00308 0.00236 0.00264 0.00192 0.00075 0.00093 0.00085 0.00081 0.00099 0.00091 0.00079 0.00097 0.00088 0.00098 0.00173 0.00093 0.00167 0.00097 0.00172 0.00023 0.00018 0.00022 0.00005 0.00001 0.00005 0.00007 0.00003 0.00007 0.00069 0.00070 0.00063 0.00081 0.00082 0.00076 0.00081 0.00082 0.00076 2.68192 2.67918 2.63034 2.68013 2.63442 2.66510 2.71180 1.92138 2.40382 2.95506 2.96859 2.95370 2.90625 2.09270 2.07983 2.97975 2.85575 2.08811 2.08827 2.91957 2.92334 2.09564 2.08776 2.08781 2.08893 2.09026 2.08777 2.09118 1.87676 1.99330 1.89297 1.84413 1.90301 1.89277 1.93756 1.97879 1.86883 1.92935 1.85948 1.94563 1.87579 1.98201 1.89896 1.88168 1.91901 1.87852 1.90193 1.95052 1.96945 1.82119 1.94630 1.88800 1.88094 2.07967 2.11695 2.08561 1.84952 1.87255 1.90210 1.87631 1.96898 1.98709 1.87608 1.85533 1.95209 1.87633 1.98093 1.91724 1.94690 1.94480 1.92391 1.87498 1.88428 1.88655 1.95489 1.92162 1.94865 1.87808 1.89154 1.86548 -0.43986 1.68607 -2.51858 0.78214 -1.26353 2.98144 -1.33825 2.89926 0.86104 2.83316 0.78749 -1.25073 -1.14911 3.08489 0.94035 1.03118 -1.01801 3.12064 3.11536 1.06617 -1.07837 3.13890 -1.01793 1.08304 0.99476 3.12112 -1.06110 -1.09553 1.03082 3.13179 -0.70805 2.47973 1.34308 -1.75232 -2.89866 0.28912 1.13818 -1.07184 -3.10889 -3.00174 1.07143 -0.96562 -0.94149 3.13167 1.09462 -1.48339 1.61100 2.66760 -0.52119 0.59809 -2.59070 -1.10183 0.99363 3.08823 1.12071 -3.06701 -0.97241 -3.09707 -1.00161 1.09299 -0.87854 -2.96753 1.24647 -3.09080 1.10340 -0.96579 1.12275 -0.96623 -3.03542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000016 0.009217 0.002012 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.623164e-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 1 2 3 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 11 12 12 12 16 16 16 17 17 17 14 14 14 15 15 15 9 29 13 10 14 15 13 18 19 12 13 20 21 16 17 22 23 24 25 26 27 28 1.4191 1.4178 1.3919 1.4182 1.3941 1.4103 1.435 1.0168 1.2721 1.5638 1.5709 1.5631 1.5379 1.1074 1.1006 1.5769 1.5112 1.105 1.105 1.5449 1.547 1.109 1.1048 1.1048 1.1054 1.1061 1.1048 1.1066 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 7 7 7 10 10 14 9 9 9 13 13 18 12 12 12 13 13 20 11 11 11 16 16 17 8 8 10 1 1 1 2 2 3 4 4 4 5 5 6 12 12 12 23 23 24 12 12 12 26 26 27 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 29 10 14 15 14 15 15 13 18 19 18 19 19 13 20 21 20 21 21 16 17 22 17 22 22 10 11 11 2 3 9 3 9 9 5 6 9 6 9 9 23 24 25 24 25 25 26 27 28 27 28 28 107.5383 114.1942 108.4583 105.6717 109.044 108.442 111.0141 113.3665 107.045 110.5526 106.5462 111.489 107.4872 113.5671 108.7988 107.8101 109.9476 107.6314 108.9769 111.7555 112.8462 104.3397 111.5202 108.1732 107.7667 119.1455 121.294 119.5044 105.9702 107.2875 108.9871 107.5054 112.8143 113.8484 107.4934 106.3012 111.8513 107.5082 113.492 109.8494 111.5539 111.4282 110.2303 107.4281 107.9597 108.0904 112.0052 110.0984 111.6555 107.6085 108.3772 106.8794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 29 29 29 7 7 7 14 14 14 15 15 15 7 7 7 10 10 10 15 15 15 7 7 7 10 10 10 14 14 14 9 9 18 18 19 19 13 13 13 20 20 20 21 21 21 12 12 20 20 21 21 11 11 11 17 17 17 22 22 22 11 11 11 16 16 16 22 22 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 10 14 15 13 18 19 13 18 19 13 18 19 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 8 11 8 11 8 11 16 17 22 16 17 22 16 17 22 8 10 8 10 8 10 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 -25.1502 96.6586 -144.2446 44.8638 -72.3264 170.8905 -76.6223 166.1875 49.4044 162.3798 45.1896 -71.5935 -65.7959 176.7911 53.9204 59.1144 -58.2986 178.8307 178.5278 61.1147 -61.756 179.8358 -58.3322 62.0428 56.9985 178.8305 -60.7945 -62.7745 59.0575 179.4325 -40.7046 141.983 76.7768 -100.5356 -166.232 16.4556 65.1696 -61.4654 -178.1749 -172.0334 61.3316 -55.3779 -53.9887 179.3763 62.6668 -85.0482 92.2048 152.7893 -29.9577 34.2122 -148.5348 -63.1433 56.9203 176.9296 64.2094 -175.727 -55.7177 -177.4529 -57.3892 62.6201 -50.3762 -170.0668 71.3815 -177.1364 63.1729 -55.3788 64.2825 -55.4081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.0855191999999 AuxInfo=1/0/N:16,17,11,10,12,13,9,14,15,1,2,3,4,5,6,8,7/E:(1,2)(8,9)(10,11,12,13,14,15)/CRV:6.3,16.1/rA:29FFFFFFOO1CCCCC3CCCCHHHHHHHHHHHH/rB:;;;;;;;s7;s9;;s11;s8s10s11;s1s2s3s9;s4s5s6s9;s12;s12;s10;s10;s11;s11;s12;s16;s16;s16;s17;s17;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.111239 0.000000 2.113691 2.123891 0.000000 4.296581 2.953580 3.950180 0.000000 4.232964 3.099346 2.895394 2.117606 0.000000 4.841885 4.236368 4.221063 2.119282 2.117924 0.000000 3.060856 3.576609 2.642879 3.527710 2.834033 2.594860 0.000000 2.994780 4.529356 4.136405 5.045808 5.178818 4.546763 2.614365 0.000000 2.446943 2.460531 2.433908 2.452129 2.456899 2.410833 1.401339 2.826877 0.000000 2.837517 3.161567 3.727960 2.878208 3.755214 3.051059 2.469909 2.379136 1.532841 0.000000 3.787751 4.942725 5.519330 5.315370 6.284931 5.488537 4.428816 2.395839 3.896375 2.570316 0.000000 5.229089 6.358872 6.805437 6.244980 7.265578 6.077534 5.250003 3.119172 4.950647 3.578280 1.551504 0.000000 2.890072 4.075904 4.275858 4.392191 5.001501 4.277890 2.933201 1.215682 2.564526 1.522640 1.501582 2.535430 0.000000 1.342202 1.340449 1.334174 3.182529 2.904502 3.761687 2.399153 3.414426 1.572747 2.558329 4.371742 5.711555 3.233419 0.000000 3.787962 2.917512 3.138310 1.341708 1.334778 1.337470 2.301158 4.266425 1.569007 2.553265 5.122063 6.026503 3.908390 2.594722 0.000000 5.671754 7.139360 7.167794 7.225163 7.897844 6.727649 5.482127 3.085542 5.546766 4.432163 2.538880 1.528983 3.100834 6.269592 6.756246 0.000000 5.819188 6.573295 7.060890 5.747187 6.898179 5.362672 5.148051 3.640494 4.864082 3.494819 2.544430 1.531509 2.987718 5.963361 5.597334 2.526058 0.000000 3.941337 4.054042 4.595449 2.879703 3.976139 2.671196 2.867256 2.926829 2.188712 1.118666 2.958751 3.515959 2.125991 3.521242 2.657289 4.441077 2.956319 0.000000 2.947852 2.857279 4.043090 2.755086 4.073040 3.631901 3.409245 3.236784 2.187883 1.112013 2.686649 3.854879 2.184114 2.734396 2.921778 4.954711 3.853927 1.757658 0.000000 3.973092 4.722254 5.716892 5.002592 6.279861 5.556798 4.887207 3.285527 4.058354 2.637423 1.106531 2.184043 2.175671 4.450877 5.091997 3.480030 2.858415 2.993133 2.297179 0.000000 3.732083 5.194691 5.671738 6.092431 6.901399 6.345574 4.940290 2.670722 4.476458 3.362186 1.114228 2.181039 2.135848 4.618154 5.847170 2.707645 3.496800 3.951672 3.415650 1.767413 0.000000 5.935160 7.005163 7.657360 6.960023 8.155861 7.002906 6.286509 4.132883 5.858800 4.415920 2.156738 1.121191 3.465029 6.503230 6.898199 2.163023 2.162625 4.366541 4.461771 2.402093 2.509993 0.000000 5.226525 6.761335 6.505236 6.864173 7.269435 6.145075 4.683910 2.371880 4.977803 4.101217 2.770583 2.191711 2.760364 5.746283 6.214538 1.100321 2.876635 4.152134 4.828469 3.828323 2.983095 3.095922 0.000000 5.763352 7.413704 7.423235 7.883464 8.502482 7.531893 6.041492 3.471171 6.081543 5.021223 2.840536 2.186729 3.570382 6.564497 7.415671 1.095685 3.485162 5.223229 5.446838 3.766725 2.557491 2.466895 1.760724 0.000000 6.723471 8.124577 8.130217 7.954420 8.660454 7.302975 6.252832 4.017653 6.397048 5.270442 3.502550 2.184193 4.056043 7.247046 7.493862 1.095462 2.724842 5.094503 5.815399 4.335857 3.749229 2.566811 1.767875 1.766128 0.000000 5.820781 6.245880 7.027956 5.190796 6.619115 5.108763 5.295777 4.133254 4.752707 3.310451 2.751089 2.191991 3.226230 5.841427 5.286198 3.489790 1.094396 2.674032 3.408241 2.633810 3.795112 2.553366 3.848805 4.346279 3.768109 0.000000 6.896618 7.665523 8.123591 6.695904 7.862162 6.194039 6.101235 4.570801 5.908475 4.574256 3.498574 2.177763 4.039492 7.049596 6.563619 2.822949 1.098143 3.950981 4.923399 3.796697 4.333683 2.462559 3.323984 3.778095 2.580900 1.761410 0.000000 5.587935 6.332495 6.559667 5.343826 6.249424 4.604860 4.385643 3.199536 4.322453 3.172455 2.905028 2.194444 2.776610 5.582574 4.995794 2.756053 1.095955 2.512450 3.809079 3.391070 3.875629 3.095311 2.675228 3.807612 2.970111 1.775313 1.755397 0.000000 3.000801 4.079784 3.091140 4.355524 3.844440 3.454373 1.025159 1.796166 2.020464 2.595293 3.951303 4.694224 2.474926 2.795850 3.228943 4.707106 4.790763 3.061737 3.608573 4.609004 4.344304 5.755436 3.837906 5.197709 5.497020 5.126569 5.714489 4.050942 0.000000 0.7388452 0.2927265 0.2512320 -24.31288 -18.80606 -18.78922 -10.16704 -10.16566 -10.04128 -10.03575 -9.95712 -9.93639 -9.93102 -9.90371 -9.89103 -1.26216 -1.25722 -1.15538 -1.15232 -1.15009 -1.14900 -1.03492 -0.98758 -0.78486 -0.76595 -0.71031 -0.66789 -0.66376 -0.63735 -0.61314 -0.57810 -0.56674 -0.55905 -0.54758 -0.54398 -0.53914 -0.51487 -0.49828 -0.47457 -0.46483 -0.45552 -0.43264 -0.42331 -0.42135 -0.41716 -0.41445 -0.40941 -0.40268 -0.39509 -0.39390 -0.38083 -0.37724 -0.37346 -0.36833 -0.36795 -0.36042 -0.35841 -0.35505 -0.35424 -0.33751 -0.32069 -0.31526 -0.31259 -0.31013 -0.26303 -0.24356 -0.10282 0.00078 0.02671 0.04649 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14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13095 0.86128 1.02870 0.89258 1.28683 1.24826 1.41417 0.39537 0.38094 0.49167 1.13095 0.86127 1.02943 0.89079 1.34465 1.41187 1.19141 0.44346 0.48684 0.33472 1.13096 0.86125 1.03210 0.88752 1.28302 1.37435 1.28834 0.39378 0.45714 0.39263 1.13095 0.86128 1.02853 0.89463 1.40857 1.39873 1.14131 0.48613 0.48175 0.29798 1.13096 0.86125 1.03126 0.88977 1.14296 1.41376 1.39011 0.30060 0.48068 0.46475 1.13096 0.86126 1.03081 0.88992 1.40726 1.16540 1.37380 0.48100 0.31892 0.45406 1.13225 0.85950 0.93579 0.92342 1.19531 1.29864 0.97768 0.38894 0.48223 0.23439 1.13241 0.85924 0.96704 0.85910 1.28790 1.04024 1.09006 0.43762 0.35508 0.18690 1.17436 0.81393 0.74040 0.53358 0.90152 0.86104 0.79053 0.07992 0.13409 -0.02188 1.17417 0.81408 0.71822 0.70038 0.85704 0.93500 0.92328 0.07519 0.22580 0.21783 1.17424 0.81413 0.72510 0.67063 0.87784 0.91570 0.90201 0.08125 0.18712 0.18377 1.17435 0.81420 0.72769 0.54363 0.85441 0.85124 0.89876 0.07540 0.02075 0.08743 1.17463 0.81376 0.79873 0.33069 0.90997 0.68882 0.86605 0.00820 0.12936 -0.01349 1.17465 0.81380 0.82691 0.20851 0.74326 0.90357 0.72525 0.08159 0.09368 0.09696 1.17464 0.81380 0.82330 0.20714 0.81872 0.83156 0.72207 0.09231 0.09778 0.08341 1.17421 0.81432 0.72469 0.69084 0.92121 0.92361 0.88312 0.21240 0.21869 0.15180 1.17422 0.81432 0.72517 0.69044 0.92432 0.87739 0.92442 0.24349 0.13289 0.22003 0.49591 0.20594 0.50266 0.21361 0.51285 0.25220 0.50258 0.24841 0.51175 0.26425 0.50978 0.23256 0.51482 0.26580 0.51418 0.26815 0.51610 0.26589 0.51267 0.25212 0.51545 0.26126 0.44076 0.16065 5.9194 0.6661 -2.7009 6.5405 -99.4481 -102.8687 -100.3586 2.1134 -2.3549 -0.0025 1.4437 -1.9769 0.5332 2.1134 -2.3549 -0.0025 19.0376 -3.4653 -6.9717 1.5165 1.3218 -14.0299 -3.1506 -3.0729 -3.9632 3.9481 -3601.1584 -1037.0416 -498.1482 -58.7307 12.4155 -76.3625 30.3375 26.8962 29.3727 -775.6283 -721.5649 -263.1235 20.4725 7.6735 -21.1752 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 0 254.0855191999999 AuxInfo=1/0/N:16,17,11,10,12,13,9,14,15,1,2,3,4,5,6,8,7/E:(1,2)(8,9)(10,11,12,13,14,15)/CRV:6.3,16.1/rA:29FFFFFFOO1CCCCC3CCCCHHHHHHHHHHHH/rB:;;;;;;;s7;s9;;s11;s8s10s11;s1s2s3s9;s4s5s6s9;s12;s12;s10;s10;s11;s11;s12;s16;s16;s16;s17;s17;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265198 0.000000 2.263924 2.266011 0.000000 4.305263 2.773074 3.618339 0.000000 4.320276 3.558575 2.791787 2.267906 0.000000 4.869362 4.326148 4.331084 2.263416 2.261700 0.000000 2.888040 3.707201 2.851399 3.663632 2.823272 2.802297 0.000000 3.117556 4.590575 4.629943 5.146783 5.231407 4.462615 2.637247 0.000000 2.435639 2.491007 2.484652 2.470776 2.474648 2.434980 1.434974 2.931253 0.000000 2.900961 2.963839 3.815656 2.914053 3.802371 2.911081 2.518692 2.426697 1.563766 0.000000 3.578722 4.434391 5.523266 5.363397 6.333993 5.465288 4.431900 2.428740 3.897278 2.633976 0.000000 5.108015 5.762288 6.923798 6.173104 7.314278 6.011451 5.452042 3.294380 4.986304 3.526181 1.576918 0.000000 2.852662 3.835048 4.475640 4.430965 5.036941 4.190500 2.952023 1.272073 2.591933 1.537896 1.511160 2.583759 0.000000 1.419111 1.417780 1.391936 3.026897 3.008455 3.819401 2.440167 3.640167 1.570929 2.552706 4.202994 5.585440 3.231760 0.000000 3.816925 3.030414 3.041471 1.418218 1.394073 1.410287 2.390426 4.307560 1.563080 2.536743 5.147936 6.019741 3.911694 2.583040 0.000000 5.794362 6.825740 7.602596 7.120505 7.922551 6.505586 5.702253 3.267556 5.615683 4.326888 2.584469 1.544939 3.145050 6.370207 6.703234 0.000000 5.704050 5.829669 7.161576 5.596417 7.011111 5.413724 5.615421 4.003784 4.973230 3.422480 2.602697 1.546965 3.130885 5.810309 5.634164 2.556042 0.000000 3.957314 3.882578 4.619571 3.013457 3.945257 2.408504 2.850563 2.817173 2.164933 1.107408 3.180284 3.608926 2.135770 3.484846 2.604760 4.252774 3.130740 0.000000 3.125470 2.551075 4.042192 2.701774 4.151721 3.433545 3.446989 3.324142 2.205690 1.100586 2.721379 3.606293 2.194648 2.709344 2.876086 4.727987 3.355244 1.780484 0.000000 3.512957 3.903556 5.385287 5.045867 6.293462 5.597705 4.810869 3.281078 3.974586 2.731337 1.104979 2.197874 2.154976 4.025452 5.104587 3.521958 2.848673 3.411997 2.372867 0.000000 3.629762 4.919821 5.783991 6.216118 6.964301 6.294057 4.824189 2.584662 4.493727 3.475948 1.105050 2.184899 2.125169 4.573832 5.893754 2.752909 3.530824 4.116366 3.645743 1.798959 0.000000 5.677698 6.275698 7.616014 6.925038 8.202745 6.994010 6.412598 4.220092 5.858827 4.402773 2.140736 1.108981 3.475443 6.262075 6.908314 2.164579 2.160998 4.586652 4.283591 2.417690 2.453050 0.000000 5.579742 6.668742 7.184788 6.721264 7.289554 5.805844 4.987934 2.696580 5.099058 3.962807 2.875561 2.204877 2.863236 6.038250 6.130901 1.104786 2.860400 3.750482 4.588631 3.898328 3.139938 3.099035 0.000000 5.815767 7.133305 7.781816 7.775069 8.430632 7.222222 6.019561 3.411815 6.044174 4.889103 2.823976 2.203321 3.496556 6.609982 7.289633 1.104820 3.522945 5.003161 5.309642 3.793773 2.536657 2.502878 1.781104 0.000000 6.865945 7.767347 8.628640 7.858620 8.765818 7.171635 6.646816 4.306672 6.542467 5.192462 3.544452 2.188569 4.157147 7.377251 7.507303 1.105403 2.772835 4.960211 5.528997 4.358655 3.761565 2.519449 1.787623 1.789132 0.000000 5.566842 5.308909 6.915403 5.098075 6.783321 5.339439 5.760943 4.479001 4.865967 3.329515 2.808275 2.213336 3.385547 5.546818 5.399003 3.528888 1.106110 3.169193 2.913917 2.612380 3.821027 2.552689 3.859388 4.387572 3.811732 0.000000 6.794827 6.900667 8.260844 6.534040 7.996813 6.264176 6.628357 4.938572 6.037522 4.499286 3.550254 2.188207 4.176906 6.912657 6.614218 2.830706 1.104791 4.096561 4.418600 3.799928 4.350912 2.465335 3.265682 3.819205 2.596404 1.784207 0.000000 5.600344 5.722224 6.815105 5.092945 6.334773 4.549653 4.972031 3.652265 4.453475 3.002821 2.967770 2.209308 2.936539 5.538061 4.975136 2.793656 1.106580 2.406374 3.192424 3.365919 3.935141 3.097498 2.652545 3.835753 3.068399 1.794375 1.776240 0.000000 2.905850 4.162534 3.537214 4.366033 3.816678 3.430389 1.016774 1.724320 1.993069 2.479130 3.832861 4.794578 2.365070 2.916747 3.202219 4.869412 5.150105 2.812513 3.511227 4.407146 4.114327 5.765036 4.135809 5.108347 5.837660 5.452974 6.132602 4.555043 0.000000 0.7066496 0.2873802 0.2560948 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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 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 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= 8001 NPrTT= 41434 LenC2= 7157 LenP2D= 23529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.88D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1098.06523039486 -1098.05866832857 0.006562066291 -1098.41394535637 -0.355277027799 -1098.44488118309 -0.030935826720 -1098.46637883478 -0.021497651685 -1098.46940373455 -0.003024899770 -1098.46950885676 -0.000105122216 -1098.46951853187 -0.000009675111 -1098.46965324912 -0.000134717244 -1098.46965349092 -0.000000241806 -1098.46965359423 -0.000000103302 -1098.46965364378 -0.000000049551 -1098.46965366608 -0.000000022305 -1098.46965366661 -0.000000000531 -1098.46965366663 -0.000000000016 -1098.46965366663 -0.000000000002 -1098.46965367 16 1.095247577488e+03 -5.539567490304e+03 1.872628271029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.32888637e+00 2.62066407e-01 -1.06261322e+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 29 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.064808330 -0.035428600 0.001824545 -0.030512998 0.010790499 -0.066880621 -0.041690066 -0.007121516 0.051689580 0.005244343 0.001418343 -0.073238327 -0.055514589 -0.030599903 0.028277219 0.030443170 0.052481345 0.031984122 0.015186568 -0.002113901 0.038688013 0.008018506 -0.021821697 0.072886659 -0.006818251 -0.000728841 -0.003116292 -0.002473346 0.011618990 -0.019630179 0.008037673 -0.013718591 -0.010946596 0.009035632 -0.000883682 -0.005506939 -0.009564640 0.013642246 -0.066216166 0.001654940 0.031835423 0.005541693 0.019568913 -0.024869513 0.004250679 0.002286508 -0.001264758 0.007383471 0.003999519 0.005452666 -0.001283617 -0.003166753 -0.004628430 0.002706136 0.000877308 -0.000991471 0.004891072 -0.003054429 0.002890538 0.002477890 -0.000798702 0.003656056 0.002751385 -0.005587429 0.000754623 0.004783919 -0.001990715 0.000858974 0.000991208 0.002301820 -0.006197745 -0.001212685 0.004941442 0.004898513 -0.000271470 -0.004159292 0.001654123 -0.006822286 0.004094924 0.001976347 0.000400095 -0.004424892 0.000391563 0.005803881 -0.010743494 0.006048399 -0.012206387 0.073238327 0.023131659 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1098.51132001281 -1098.51136485406 -0.000044841252 -1098.51136453637 0.000000317692 -1098.51136512599 -0.000000589622 -1098.51136520029 -0.000000074300 -1098.51136522553 -0.000000025245 -1098.51136522615 -0.000000000616 -1098.51136522618 -0.000000000028 -1098.51136522621 -0.000000000035 -1098.51136523 9 1.093733316271e+03 -5.492831234032e+03 1.850280726251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.327078 -24.326310 -24.325745 -24.324692 -24.324303 -24.324071 -18.807396 -18.794091 -10.175257 -10.174370 -10.051940 -10.040351 -9.963195 -9.942657 -9.935623 -9.910403 -9.900308 -1.216799 -1.211671 -1.139352 -1.135875 -1.135621 -1.132443 -1.007785 -0.977310 -0.788332 -0.763930 -0.711454 -0.670690 -0.668646 -0.637471 -0.605140 -0.565268 -0.560306 -0.548860 -0.540727 -0.534715 -0.523972 -0.509472 -0.488769 -0.472341 -0.457082 -0.449085 -0.435734 -0.416400 -0.413721 -0.408779 -0.408535 -0.405365 -0.400128 -0.393035 -0.391488 -0.384773 -0.376803 -0.375239 -0.371840 -0.367940 -0.365862 -0.362698 -0.359653 -0.354263 -0.341815 -0.325389 -0.316532 -0.314932 -0.314212 -0.267224 -0.249217 -0.117749 -0.026848 -0.003801 0.020971 0.021363 0.027128 0.041487 0.052448 0.078277 0.083815 0.087098 0.097764 0.105660 0.114353 0.116503 0.124827 0.130935 0.134600 0.147087 0.148623 0.158107 0.164234 0.169243 0.176383 0.190047 0.204463 0.209108 0.223236 0.229050 0.237777 0.249481 0.257712 0.273431 0.289281 0.292019 0.301099 0.305035 0.318752 0.323655 0.328037 0.340857 0.355193 0.373244 0.383222 0.395545 0.410777 0.427000 0.431582 0.452126 0.458611 0.471036 0.482088 0.489496 0.503600 0.524767 0.599972 0.614758 0.640839 0.665972 0.689866 0.725719 0.742467 0.747673 0.759139 0.786663 0.802026 0.818588 0.827634 0.841921 0.869127 0.891361 0.896532 0.927551 0.938497 0.942841 0.954343 0.977516 0.988452 1.009561 1.019782 1.023344 1.027763 1.041345 1.050721 1.064337 1.071172 1.081774 1.091327 1.109465 1.112031 1.134295 1.154057 1.157255 1.170536 1.188719 1.203915 1.236153 1.268033 1.290874 1.353901 1.406644 1.651823 1.742667 1.818211 1.836684 1.926351 1.947168 2.117012 2.143552 22.224264 22.346221 22.393553 22.497550 22.525684 22.602588 22.608170 22.620893 22.644572 41.503452 41.542340 52.889188 52.908148 52.952070 52.956895 53.018786 53.030788 37.166522 37.166622 37.166043 37.166611 37.166390 37.166075 29.116375 29.116450 15.964486 15.964657 15.958411 15.956778 15.953897 15.960608 15.955376 15.956948 15.956867 3.252023 3.322353 3.844013 3.869766 3.867178 3.894811 2.517310 2.588677 1.826538 1.469895 1.806260 1.640504 2.673922 1.363629 2.655673 1.776765 2.107137 2.499373 2.217147 2.761048 2.701636 1.971793 2.014250 1.567136 1.444982 1.331240 1.499073 2.743895 2.697464 3.079836 2.569030 1.982399 1.968029 2.217861 2.448649 3.107288 2.881981 3.269896 3.376211 2.910889 2.992237 2.477153 2.818672 1.628085 1.346468 2.114692 1.320966 1.278596 1.435544 2.495076 2.362495 2.050267 3.064258 3.140812 3.656751 3.261057 3.561964 3.704861 1.740304 1.189762 1.600488 1.521042 1.260884 1.447425 1.451159 1.756140 1.942436 1.634602 1.264679 1.631952 1.563034 2.086450 1.650950 1.654692 1.763218 1.412590 1.797522 1.477841 1.430091 1.858923 2.191642 1.548232 1.468755 2.062984 1.592133 1.831038 1.883367 1.695112 1.817661 1.720554 1.653198 2.005934 1.809926 2.208543 2.247217 2.084009 2.213827 1.913092 2.633885 2.331191 2.203437 2.101761 2.266147 1.924197 2.071410 1.882944 2.102809 2.661014 2.137325 2.818123 2.765046 2.867858 2.968797 2.971764 2.886557 2.997546 3.221621 3.129465 2.859504 3.016062 2.993124 3.157601 3.179542 3.171090 3.149541 3.177830 3.130660 3.123759 3.183432 3.275801 2.940771 2.982002 3.121911 3.415460 3.266287 2.983368 3.167698 3.032713 2.749602 2.830659 3.163439 2.998876 2.778856 3.149751 3.407786 3.482490 3.477738 2.671430 2.927564 2.850937 2.995152 3.090644 5.218341 5.471051 6.177169 6.263410 6.478893 6.433513 6.492588 6.449462 57.394404 57.390400 57.414258 57.408520 57.402944 57.380952 57.397917 57.393848 57.377213 105.843298 105.843987 135.440056 135.438525 135.431277 135.431162 135.434624 135.432816 1.093733316271D+03 PT8870.100S 2018-04-23T18:06:03.000+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 29 F F F F F F O O C C C C C C C C C H H H H H H H H H H H H -0.130757 -0.125391 -0.101095 -0.129860 -0.106112 -0.113385 -0.428141 -0.215576 -0.007498 -0.640993 -0.531786 -0.047863 0.293280 0.331820 0.335288 -0.714892 -0.726682 0.298147 0.283735 0.234943 0.249002 0.224006 0.257655 0.219379 0.217677 0.218014 0.235214 0.223283 0.398585 0.00000 -24.32407 -18.80740 -18.79409 -10.17526 -10.17437 -10.05194 -10.04035 -9.96320 -9.94266 -9.93562 -9.91040 -9.90031 -1.21680 -1.21167 -1.13935 -1.13588 -1.13562 -1.13244 -1.00778 -0.97731 -0.78833 -0.76393 -0.71145 -0.67069 -0.66865 -0.63747 -0.60514 -0.56527 -0.56031 -0.54886 -0.54073 -0.53472 -0.52397 -0.50947 -0.48877 -0.47234 -0.45708 -0.44909 -0.43573 -0.41640 -0.41372 -0.40878 -0.40853 -0.40536 -0.40013 -0.39303 -0.39149 -0.38477 -0.37680 -0.37524 -0.37184 -0.36794 -0.36586 -0.36270 -0.35965 -0.35426 -0.34182 -0.32539 -0.31653 -0.31493 -0.31421 -0.26722 -0.24922 -0.11775 -0.02685 -0.00380 0.02097 0.02136 0.02713 0.04149 0.05245 0.07828 0.08381 0.08710 0.09776 0.10566 0.11435 0.11650 0.12483 0.13094 0.13460 0.14709 0.14862 0.15811 0.16423 0.16924 0.17638 0.19005 0.20446 0.20911 0.22324 0.22905 0.23778 0.24948 0.25771 0.27343 0.28928 0.29202 0.30110 0.30504 0.31875 0.32365 0.32804 0.34086 0.35519 0.37324 0.38322 0.39554 0.41078 0.42700 0.43158 0.45213 0.45861 0.47104 0.48209 0.48950 0.50360 0.52477 0.59997 0.61476 0.64084 0.66597 0.68987 0.72572 0.74247 0.74767 0.75914 0.78666 0.80203 0.81859 0.82763 0.84192 0.86913 0.89136 0.89653 0.92755 0.93850 0.94284 0.95434 0.97752 0.98845 1.00956 1.01978 1.02334 1.02776 1.04134 1.05072 1.06434 1.07117 1.08177 1.09133 1.10947 1.11203 1.13429 1.15406 1.15726 1.17054 1.18872 1.20392 1.23615 1.26803 1.29087 1.35390 1.40664 1.65182 1.74267 1.81821 1.83668 1.92635 1.94717 2.11701 2.14355 22.22426 22.34622 22.39355 22.49755 22.52568 22.60259 22.60817 22.62089 22.64457 41.50345 41.54234 52.88919 52.90815 52.95207 52.95690 53.01879 53.03079 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 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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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13103 0.86122 1.03162 0.91148 1.25989 1.23946 1.40886 0.41742 0.40195 0.49561 1.13104 0.86122 1.03200 0.90999 1.40513 1.40878 1.09335 0.49719 0.49653 0.32001 1.13104 0.86119 1.03543 0.90435 1.15891 1.36573 1.38455 0.34538 0.46058 0.46986 1.13104 0.86122 1.03171 0.91209 1.40827 1.38144 1.11766 0.49579 0.47954 0.33645 1.13104 0.86119 1.03470 0.90728 1.12849 1.40423 1.37621 0.32574 0.48115 0.46997 1.13103 0.86121 1.03277 0.90780 1.38262 1.20007 1.32609 0.48215 0.37357 0.44873 1.13232 0.85941 0.94351 0.92582 1.16641 1.30923 0.97142 0.35155 0.48773 0.25707 1.13252 0.85916 0.97086 0.88620 1.24384 1.06958 1.06085 0.43459 0.37121 0.21404 1.17442 0.81392 0.73957 0.54787 0.89201 0.85285 0.78246 0.07478 0.09919 0.01218 1.17419 0.81411 0.71924 0.69726 0.83527 0.92075 0.94990 0.05333 0.17446 0.25892 1.17427 0.81413 0.72639 0.67590 0.86901 0.91110 0.90380 0.09957 0.17330 0.18772 1.17439 0.81419 0.72801 0.55752 0.84582 0.84598 0.89570 0.08515 0.03297 0.07678 1.17474 0.81376 0.80024 0.36436 0.87236 0.69828 0.84279 0.02839 0.13200 -0.03052 1.17492 0.81373 0.82077 0.28879 0.70695 0.83462 0.73044 0.06830 0.09047 0.07813 1.17488 0.81374 0.81501 0.30376 0.77929 0.81339 0.68580 0.07610 0.09424 0.07573 1.17424 0.81434 0.72443 0.69562 0.91013 0.92533 0.87371 0.20349 0.22678 0.13874 1.17425 0.81434 0.72460 0.69597 0.91983 0.87147 0.91537 0.21631 0.13821 0.21641 0.49908 0.21501 0.50662 0.20989 0.51138 0.25265 0.50644 0.24211 0.51582 0.25822 0.50986 0.25643 0.51045 0.26750 0.50992 0.27464 0.51095 0.27550 0.50966 0.26004 0.51212 0.28034 0.44733 0.17124 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 F F F O O C C C C C C C C C H H H H H H H H H H H H -0.158553 -0.155237 -0.117026 -0.155217 -0.120010 -0.146037 -0.404455 -0.242841 0.010751 -0.597425 -0.535181 -0.056519 0.303596 0.392881 0.368049 -0.686813 -0.686757 0.285914 0.283486 0.235964 0.251450 0.225961 0.233708 0.222051 0.215436 0.213549 0.230301 0.207544 0.381429 0.00000 2.33849122e+00 4.81100952e-01 -9.77046922e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9439 1.2228 -2.4834 6.5568 -97.6561 -102.6135 -103.4961 1.7230 -2.6913 0.7439 3.5991 -1.3582 -2.2409 1.7230 -2.6913 0.7439 23.3104 -1.8157 -7.3318 -0.1686 2.4690 -16.3784 -4.2592 0.3927 -1.8716 3.2279 -3526.0568 -1005.9689 -611.6825 -55.3332 11.4400 -70.7826 -5.8763 23.4885 -7.3268 -762.1902 -735.5963 -272.8256 4.3892 7.6957 -18.1038 0 -1098.5113652 5.058E-9 2.966E-5 2.675857,-1.0098021,-1.6660548,1.2810045,-2.0009406,0.5531032 C01 [X(C9H12F6O2)] 2.3384912 0.481101 -0.9770469 @ 0.000065637 -0.000062290 0.000019342 0.000009183 -0.000005689 0.000044185 0.000017883 0.000004914 0.000003615 -0.000003656 -0.000009904 -0.000035769 -0.000003932 0.000017214 -0.000016159 0.000012469 0.000027905 0.000002594 0.000026844 0.000007868 0.000044505 -0.000039345 -0.000009978 -0.000037967 0.000038421 0.000019482 -0.000073149 -0.000066489 -0.000001474 0.000033780 0.000030835 0.000008504 -0.000009071 -0.000058282 -0.000040632 -0.000033914 0.000049690 0.000064794 0.000076456 -0.000081848 0.000071745 -0.000020338 -0.000003125 -0.000056591 0.000042365 0.000014139 0.000001577 0.000004778 0.000007562 -0.000011357 0.000002368 0.000034281 0.000001632 -0.000036707 -0.000009291 -0.000021633 -0.000001503 0.000001103 -0.000017210 -0.000000033 0.000000309 -0.000006014 0.000010732 0.000002161 -0.000002440 0.000014695 -0.000008380 0.000010835 0.000002172 -0.000002094 0.000005665 0.000008338 0.000004057 0.000005279 -0.000000029 0.000000204 -0.000009500 -0.000010242 0.000005930 -0.000004933 -0.000024361 -0.000009782 -0.000000604 0.000000837 -0.000034483 0.000012835 -0.000011522 254.0855191999999 AuxInfo=1/0/N:16,17,11,10,12,13,9,14,15,1,2,3,4,5,6,8,7/E:(1,2)(8,9)(10,11,12,13,14,15)/CRV:6.3,16.1/rA:29FFFFFFOO1CCCCC3CCCCHHHHHHHHHHHH/rB:;;;;;;;s7;s9;;s11;s8s10s11;s1s2s3s9;s4s5s6s9;s12;s12;s10;s10;s11;s11;s12;s16;s16;s16;s17;s17;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000293591 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H12F6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.0855191999999 0 1 AuxInfo=1/0/N:16,17,11,10,12,13,9,14,15,1,2,3,4,5,6,8,7/E:(1,2)(8,9)(10,11,12,13,14,15)/CRV:6.3,16.1/rA:29FFFFFFOO1CCCCC3CCCCHHHHHHHHHHHH/rB:;;;;;;;s7;s9;;s11;s8s10s11;s1s2s3s9;s4s5s6s9;s12;s12;s10;s10;s11;s11;s12;s16;s16;s16;s17;s17;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6184.inp" -scrdir="/scratch/" chk=000293591-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 000293591 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 19 19 19 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000070 0.056783 0.023552 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.164491e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1450.3057915167 194 456 194 68 68 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 0 254.0855191999999 AuxInfo=1/0/N:16,17,11,10,12,13,9,14,15,1,2,3,4,5,6,8,7/E:(1,2)(8,9)(10,11,12,13,14,15)/CRV:6.3,16.1/rA:29FFFFFFOO1CCCCC3CCCCHHHHHHHHHHHH/rB:;;;;;;;s7;s9;;s11;s8s10s11;s1s2s3s9;s4s5s6s9;s12;s12;s10;s10;s11;s11;s12;s16;s16;s16;s17;s17;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265198 0.000000 2.263925 2.266012 0.000000 4.305263 2.773074 3.618339 0.000000 4.320276 3.558576 2.791787 2.267906 0.000000 4.869362 4.326148 4.331084 2.263416 2.261700 0.000000 2.888040 3.707202 2.851400 3.663633 2.823272 2.802298 0.000000 3.117556 4.590574 4.629943 5.146783 5.231407 4.462615 2.637246 0.000000 2.435638 2.491007 2.484652 2.470777 2.474649 2.434981 1.434974 2.931252 0.000000 2.900960 2.963839 3.815656 2.914053 3.802370 2.911081 2.518692 2.426697 1.563766 0.000000 3.578722 4.434390 5.523266 5.363396 6.333993 5.465288 4.431900 2.428740 3.897278 2.633976 0.000000 5.108015 5.762288 6.923798 6.173104 7.314278 6.011451 5.452042 3.294381 4.986304 3.526182 1.576919 0.000000 2.852661 3.835049 4.475641 4.430965 5.036941 4.190500 2.952023 1.272072 2.591933 1.537896 1.511160 2.583759 0.000000 1.419111 1.417780 1.391937 3.026898 3.008455 3.819401 2.440168 3.640167 1.570928 2.552705 4.202994 5.585440 3.231760 0.000000 3.816924 3.030414 3.041470 1.418219 1.394073 1.410288 2.390426 4.307559 1.563080 2.536742 5.147935 6.019741 3.911694 2.583040 0.000000 5.794362 6.825740 7.602596 7.120505 7.922551 6.505586 5.702253 3.267557 5.615683 4.326888 2.584470 1.544938 3.145050 6.370207 6.703234 0.000000 5.704050 5.829669 7.161577 5.596418 7.011111 5.413725 5.615420 4.003784 4.973230 3.422480 2.602697 1.546964 3.130885 5.810309 5.634164 2.556042 0.000000 3.957314 3.882578 4.619571 3.013457 3.945257 2.408504 2.850563 2.817173 2.164933 1.107408 3.180284 3.608927 2.135770 3.484845 2.604759 4.252775 3.130740 0.000000 3.125470 2.551074 4.042192 2.701774 4.151721 3.433545 3.446989 3.324142 2.205690 1.100586 2.721378 3.606293 2.194649 2.709344 2.876085 4.727987 3.355244 1.780484 0.000000 3.512957 3.903555 5.385287 5.045867 6.293462 5.597705 4.810869 3.281078 3.974586 2.731336 1.104979 2.197875 2.154976 4.025451 5.104586 3.521959 2.848673 3.411997 2.372867 0.000000 3.629762 4.919821 5.783991 6.216118 6.964301 6.294057 4.824189 2.584663 4.493727 3.475949 1.105051 2.184900 2.125169 4.573832 5.893754 2.752910 3.530824 4.116366 3.645743 1.798960 0.000000 5.677698 6.275697 7.616014 6.925038 8.202744 6.994010 6.412598 4.220092 5.858826 4.402773 2.140736 1.108981 3.475443 6.262074 6.908313 2.164579 2.160997 4.586652 4.283591 2.417690 2.453050 0.000000 5.579742 6.668742 7.184788 6.721264 7.289554 5.805844 4.987934 2.696581 5.099057 3.962808 2.875562 2.204877 2.863236 6.038250 6.130901 1.104786 2.860399 3.750482 4.588631 3.898328 3.139939 3.099035 0.000000 5.815767 7.133304 7.781816 7.775069 8.430632 7.222222 6.019561 3.411815 6.044174 4.889103 2.823976 2.203321 3.496555 6.609981 7.289632 1.104819 3.522944 5.003161 5.309642 3.793774 2.536658 2.502878 1.781104 0.000000 6.865945 7.767347 8.628641 7.858620 8.765819 7.171636 6.646816 4.306673 6.542467 5.192463 3.544453 2.188569 4.157147 7.377251 7.507303 1.105403 2.772834 4.960212 5.528997 4.358656 3.761565 2.519450 1.787624 1.789132 0.000000 5.566842 5.308908 6.915403 5.098074 6.783321 5.339439 5.760943 4.479002 4.865967 3.329515 2.808275 2.213337 3.385548 5.546818 5.399003 3.528889 1.106111 3.169194 2.913917 2.612380 3.821028 2.552689 3.859388 4.387572 3.811733 0.000000 6.794827 6.900667 8.260844 6.534040 7.996813 6.264176 6.628356 4.938572 6.037522 4.499286 3.550254 2.188207 4.176906 6.912657 6.614218 2.830705 1.104791 4.096562 4.418600 3.799927 4.350912 2.465334 3.265682 3.819204 2.596403 1.784207 0.000000 5.600343 5.722223 6.815104 5.092945 6.334772 4.549653 4.972031 3.652264 4.453475 3.002821 2.967770 2.209307 2.936539 5.538060 4.975135 2.793655 1.106580 2.406374 3.192423 3.365918 3.935141 3.097498 2.652545 3.835753 3.068399 1.794375 1.776241 0.000000 2.905849 4.162534 3.537213 4.366033 3.816677 3.430389 1.016773 1.724320 1.993068 2.479130 3.832861 4.794578 2.365070 2.916746 3.202218 4.869413 5.150105 2.812513 3.511227 4.407147 4.114328 5.765036 4.135810 5.108347 5.837660 5.452974 6.132602 4.555042 0.000000 C9H12F6O2 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 0 254.0855191999999 AuxInfo=1/0/N:16,17,11,10,12,13,9,14,15,1,2,3,4,5,6,8,7/E:(1,2)(8,9)(10,11,12,13,14,15)/CRV:6.3,16.1/rA:29FFFFFFOO1CCCCC3CCCCHHHHHHHHHHHH/rB:;;;;;;;s7;s9;;s11;s8s10s11;s1s2s3s9;s4s5s6s9;s12;s12;s10;s10;s11;s11;s12;s16;s16;s16;s17;s17;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7066495 0.2873802 0.2560948 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 7157 LenP2D= 23529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.88D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1098.08277937417 -1097.96899083161 0.113788542554 -1098.42994430402 -0.460953472406 -1098.46357800901 -0.033633704986 -1098.50511835297 -0.041540343962 -1098.51092214641 -0.005803793446 -1098.51120247399 -0.000280327575 -1098.51123016333 -0.000027689342 -1098.51123199662 -0.000001833287 -1098.51137872534 -0.000146728717 -1098.51137908714 -0.000000361806 -1098.51137890975 0.000000177391 -1098.51137923289 -0.000000323143 -1098.51137924395 -0.000000011054 -1098.51137924451 -0.000000000567 -1098.51137924452 -0.000000000011 -1098.51137924457 -0.000000000041 -1098.51137924 17 1.093733126608e+03 -5.492831020763e+03 1.850280723393e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614127. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.52D-15 1.11D-09 XBig12= 1.17D+02 2.72D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.52D-15 1.11D-09 XBig12= 4.73D+01 8.10D-01. 87 vectors produced by pass 2 Test12= 9.52D-15 1.11D-09 XBig12= 1.68D-01 3.82D-02. 87 vectors produced by pass 3 Test12= 9.52D-15 1.11D-09 XBig12= 1.38D-04 1.29D-03. 60 vectors produced by pass 4 Test12= 9.52D-15 1.11D-09 XBig12= 2.70D-08 1.41D-05. 9 vectors produced by pass 5 Test12= 9.52D-15 1.11D-09 XBig12= 3.16D-12 2.43D-07. 3 vectors produced by pass 6 Test12= 9.52D-15 1.11D-09 XBig12= 1.03D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 420 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.149 0.155 92.330 -3.196 4.043 99.487 177.620 1.523 148.292 -8.128 11.071 194.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1660.700S 2018-04-23T18:13:07.000+02:00 -24.32706 -24.32632 -24.32574 -24.32468 -24.32430 -24.32407 -18.80741 -18.79409 -10.17525 -10.17437 -10.05194 -10.04037 -9.96321 -9.94266 -9.93563 -9.91040 -9.90031 -1.21680 -1.21167 -1.13935 -1.13587 -1.13562 -1.13244 -1.00779 -0.97731 -0.78833 -0.76393 -0.71146 -0.67069 -0.66864 -0.63747 -0.60514 -0.56527 -0.56030 -0.54886 -0.54073 -0.53471 -0.52397 -0.50947 -0.48877 -0.47235 -0.45709 -0.44909 -0.43574 -0.41640 -0.41372 -0.40877 -0.40853 -0.40536 -0.40013 -0.39303 -0.39149 -0.38477 -0.37680 -0.37523 -0.37183 -0.36794 -0.36586 -0.36270 -0.35965 -0.35427 -0.34182 -0.32539 -0.31653 -0.31493 -0.31422 -0.26723 -0.24922 -0.11776 -0.02684 -0.00380 0.02097 0.02137 0.02713 0.04149 0.05244 0.07827 0.08381 0.08709 0.09776 0.10566 0.11435 0.11651 0.12483 0.13094 0.13460 0.14708 0.14862 0.15810 0.16423 0.16924 0.17638 0.19004 0.20446 0.20910 0.22323 0.22905 0.23778 0.24948 0.25771 0.27344 0.28927 0.29202 0.30112 0.30507 0.31875 0.32365 0.32802 0.34086 0.35520 0.37323 0.38321 0.39552 0.41075 0.42699 0.43157 0.45211 0.45857 0.47101 0.48204 0.48951 0.50358 0.52476 0.59997 0.61474 0.64081 0.66596 0.68986 0.72572 0.74246 0.74768 0.75915 0.78667 0.80203 0.81858 0.82764 0.84192 0.86912 0.89136 0.89653 0.92755 0.93849 0.94284 0.95434 0.97755 0.98846 1.00956 1.01979 1.02334 1.02777 1.04135 1.05072 1.06434 1.07120 1.08179 1.09132 1.10946 1.11202 1.13430 1.15406 1.15727 1.17056 1.18874 1.20393 1.23614 1.26803 1.29088 1.35390 1.40662 1.65182 1.74266 1.81824 1.83668 1.92634 1.94714 2.11704 2.14354 22.22427 22.34622 22.39354 22.49755 22.52568 22.60258 22.60817 22.62088 22.64457 41.50344 41.54234 52.88919 52.90815 52.95207 52.95690 53.01879 53.03079 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 F F F O O C C C C C C C C C H H H H H H H H H H H H -0.158565 -0.155274 -0.117006 -0.155263 -0.120028 -0.146052 -0.404374 -0.242783 0.010217 -0.597583 -0.535330 -0.056388 0.303501 0.393232 0.368290 -0.686787 -0.686765 0.285961 0.283538 0.236036 0.251497 0.225930 0.233698 0.222045 0.215425 0.213543 0.230304 0.207542 0.381439 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F F F F F O O C C C C C C C C C -0.158565 -0.155274 -0.117006 -0.155263 -0.120028 -0.146052 -0.022935 -0.242783 0.010217 -0.028084 -0.047797 0.169542 0.303501 0.393232 0.368290 -0.015619 -0.035376 0.00000 -2.36782755e+00 3.02969467e-01 9.78237293e-01 1.25149496e+02 1.55000989e-01 9.23297693e+01 -3.19586808e+00 4.04273554e+00 9.94868250e+01 -8.1875 -0.0009 -0.0008 0.0001 9.7453 12.9046 16.4891 27.1306 29.3856 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 13.7697 27.1182 29.1345 59.1129 77.2026 83.9188 130.7401 149.6432 163.5964 205.6761 212.2672 245.3277 252.3671 263.2088 268.9606 292.1713 303.9288 311.8003 334.5125 357.6269 378.1176 414.0092 442.7922 458.5454 466.2210 486.2003 514.3567 549.3194 583.8142 616.7972 663.5630 730.8038 745.1677 767.1143 812.7938 850.3448 899.6809 915.4552 930.4382 954.1204 966.3565 985.4277 998.1343 1041.6867 1047.2284 1060.9905 1084.9389 1096.2827 1106.5810 1148.8774 1168.5070 1178.4006 1179.0020 1238.0654 1242.8057 1274.3164 1317.5511 1329.2012 1348.5452 1387.4748 1404.5267 1431.3410 1443.3076 1457.4291 1466.6016 1472.1340 1484.5548 1490.6312 1590.8034 2974.8705 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