Gaussian 09 GINC-KIMIK2063 CBGUSER 000275628 EM64L-G09RevD.01 20-Mar-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 229.13370959999986 0 1 AuxInfo=1/0/N:9,10,7,8,12,13,14,15,11,16,5,6,17,1,2,3,4/E:(5,6)(7,8)(14,15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:32FFFOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s7;s8s9;s5;s11;s11;s12;s13;s14s15;s1s2s3s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6589.inp" -scrdir="/scratch/" chk=000275628.chk nprocshared=4 mem=3GB #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 000275628 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 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 6 28 6 7 11 18 8 19 9 20 21 10 22 23 10 24 25 26 27 12 13 14 29 15 30 16 31 16 32 17 1.3433 1.3454 1.3455 1.4419 0.9761 1.5518 1.5412 1.5103 1.1218 1.5339 1.1106 1.5339 1.1069 1.1069 1.5307 1.1071 1.1091 1.5347 1.1075 1.1065 1.1073 1.107 1.4036 1.4049 1.3966 1.0907 1.3944 1.0901 1.4008 1.0919 1.4041 1.0923 1.5015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 6 6 6 7 7 11 4 4 4 5 5 8 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 10 10 24 8 8 8 9 9 26 5 5 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 28 7 11 18 11 18 18 5 8 19 8 19 19 9 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 12 13 13 14 29 29 15 30 30 16 31 31 16 32 32 15 17 17 2 3 16 3 16 16 110.9474 110.1357 111.0055 106.8721 111.1217 108.163 109.4057 109.4917 103.4989 108.273 112.0082 111.3483 111.851 111.0568 109.5286 110.3595 110.0999 109.7648 105.9039 111.1136 109.3972 109.1822 110.9735 110.8636 105.1258 111.3097 109.9644 109.766 109.7864 109.958 105.9147 111.3074 110.0101 109.6599 109.9415 109.9214 105.856 119.6598 121.1836 119.1541 120.6358 119.9975 119.3666 120.4728 120.0051 119.5214 119.8264 119.1516 121.0219 119.983 119.6053 120.4117 119.9272 121.3912 118.6815 103.4122 103.4065 116.5046 103.631 114.1817 114.1435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 28 28 28 7 7 7 11 11 11 18 18 18 6 6 6 11 11 11 18 18 18 6 6 7 7 18 18 4 4 4 5 5 5 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 5 5 13 13 5 5 12 12 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 32 14 14 14 15 15 15 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 5 8 19 4 8 19 4 8 19 4 8 19 9 20 21 9 20 21 9 20 21 12 13 12 13 12 13 10 22 23 10 22 23 10 22 23 10 24 25 10 24 25 10 24 25 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 27 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 17 15 17 14 17 14 17 1 2 3 1 2 3 61.342 -179.0684 -60.2287 169.3165 55.1026 -70.9837 -67.185 178.6011 52.5148 52.0487 -62.1653 171.7485 -55.6738 -177.4955 66.2893 -179.1045 59.0737 -57.1414 60.7898 -61.032 -177.2471 114.6685 -64.7441 -122.3999 58.1875 -3.0342 177.5531 -172.7593 64.3699 -50.1744 -54.9099 -177.7806 67.6751 70.9019 -51.9688 -166.5131 56.807 -65.0831 178.7783 178.2949 56.4048 -59.7338 -65.5018 172.6081 56.4695 54.9827 -67.1337 176.8339 176.9407 54.8243 -61.208 -66.6253 171.2582 55.2259 -56.2071 65.949 -177.9064 65.7862 -172.0576 -55.913 -178.067 -55.9109 60.2337 -179.7221 0.4053 -0.2974 179.8299 179.6982 -0.594 0.2826 179.9904 0.1789 -179.8383 -179.9477 0.0351 -0.15 179.8496 -179.8591 0.1404 -0.0421 179.989 179.9754 0.0066 0.028 179.9977 -179.9716 -0.0019 0.0521 120.5864 -120.4421 -179.9171 -59.3828 59.5887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7744 LenP2D= 25731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.29D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00091 0.00366 0.00494 0.00539 0.00618 0.01469 0.01499 0.01840 0.01877 0.01902 0.02039 0.02079 0.02087 0.02111 0.02124 0.02157 0.03636 0.03819 0.04095 0.04459 0.04691 0.04805 0.04866 0.05220 0.05512 0.05520 0.06059 0.06391 0.07198 0.07867 0.08055 0.08110 0.08125 0.08480 0.09318 0.09575 0.11172 0.12026 0.12978 0.14461 0.15274 0.15629 0.15953 0.16020 0.16105 0.16589 0.17419 0.19338 0.20940 0.22006 0.22269 0.23276 0.24054 0.24608 0.25389 0.25849 0.27119 0.27413 0.27574 0.28527 0.28781 0.29305 0.31206 0.31462 0.32255 0.32699 0.32845 0.32862 0.32903 0.32920 0.32925 0.32957 0.33034 0.33305 0.34555 0.34690 0.34772 0.34969 0.37711 0.41141 0.41628 0.44220 0.45037 0.45459 0.45734 0.47664 0.49748 0.51762 0.54030 RFO step: Lambda=-2.64233311D-08. 1 2 0.00031894 0.00000010 0.00000050 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.67586 2.67803 2.69912 2.77901 1.87477 2.95174 2.93948 2.88184 2.09691 2.90241 2.10750 2.92127 2.09094 2.09620 2.92152 2.08889 2.09370 2.92331 2.09611 2.09150 2.09697 2.09060 2.68279 2.68775 2.66476 2.07054 2.66041 2.06993 2.67112 2.06809 2.67467 2.06837 2.83413 1.90210 1.91670 1.94174 1.85348 1.97058 1.88755 1.88901 1.94770 1.85351 1.92205 1.94535 1.88584 1.90945 1.94396 1.90747 1.91587 1.93257 1.90139 1.86072 1.94743 1.89797 1.88603 1.93954 1.92275 1.86754 1.94079 1.90861 1.91515 1.90696 1.92510 1.86563 1.93943 1.91442 1.91466 1.90726 1.92553 1.86087 2.10315 2.11845 2.06131 2.11763 2.07995 2.08558 2.11395 2.09401 2.07521 2.08683 2.10140 2.09491 2.09051 2.10048 2.09213 2.09610 2.09458 2.09181 1.86280 1.84113 1.97092 1.83980 1.96978 1.96866 1.01329 3.13647 -1.08107 3.04623 0.97709 -1.12142 -1.04240 -3.11154 1.07314 1.00927 -1.05987 3.12481 -0.97952 -3.12043 1.12781 3.12565 0.98474 -1.05021 1.03594 -1.10497 -3.13992 1.88259 -1.23346 -2.23629 0.93085 -0.14741 3.01973 -3.10162 1.03610 -0.98525 -0.97693 -3.12239 1.13944 1.10761 -1.03785 -3.05920 0.98277 -1.12466 3.11740 3.10920 1.00176 -1.03936 -1.13303 3.04272 1.00160 0.96314 -1.14764 3.09708 3.08469 0.97391 -1.06456 -1.13175 3.04065 1.00218 -0.96262 1.15237 -3.09024 1.14578 -3.02241 -0.98184 -3.09148 -0.97648 1.06409 -3.12431 0.02534 -0.00744 -3.14098 3.12178 -0.02679 0.00514 3.13975 0.00327 -3.12879 3.13678 0.00472 0.00129 3.13111 -3.13340 -0.00358 0.00337 3.10500 3.13547 -0.04609 -0.00562 -3.10731 -3.13550 0.04599 0.51242 2.62716 -1.57308 -2.66904 -0.55429 1.52865 0.00004 0.00000 -0.00003 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00004 -0.00005 0.00014 0.00004 0.00000 -0.00003 0.00000 -0.00003 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 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0.00014 0.00012 0.00010 0.00007 0.00005 0.00003 -0.00011 -0.00011 -0.00010 -0.00008 -0.00008 -0.00007 -0.00010 -0.00009 -0.00008 -0.00005 -0.00005 -0.00007 -0.00004 -0.00003 -0.00006 -0.00002 -0.00001 -0.00004 0.00021 0.00022 -0.00006 -0.00005 -0.00019 -0.00032 0.00009 -0.00005 0.00004 -0.00005 0.00003 -0.00006 -0.00009 0.00000 0.00005 0.00013 -0.00003 0.00032 0.00005 0.00041 0.00006 -0.00030 -0.00002 -0.00038 -0.00025 -0.00038 -0.00037 0.00010 -0.00002 -0.00002 0.00017 0.00001 -0.00015 0.00005 -0.00001 -0.00005 0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00009 0.00010 -0.00002 0.00006 0.00001 -0.00004 -0.00004 0.00004 -0.00010 0.00000 -0.00002 0.00005 0.00004 0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00005 0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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-0.00004 -0.00005 -0.00006 -0.00032 -0.00029 -0.00031 -0.00028 -0.00025 -0.00021 0.00038 0.00036 0.00036 0.00023 0.00021 0.00021 0.00042 0.00040 0.00040 0.00011 0.00009 0.00008 0.00016 0.00014 0.00014 0.00007 0.00005 0.00004 -0.00014 -0.00010 -0.00009 -0.00011 -0.00007 -0.00006 -0.00015 -0.00012 -0.00011 -0.00005 -0.00006 -0.00011 -0.00004 -0.00005 -0.00010 -0.00003 -0.00005 -0.00009 0.00004 -0.00005 0.00000 -0.00008 0.00003 -0.00027 0.00007 -0.00023 -0.00001 0.00002 0.00007 0.00011 -0.00012 -0.00006 0.00017 0.00024 -0.00004 0.00035 -0.00008 0.00031 0.00011 -0.00029 0.00005 -0.00035 -0.00033 -0.00061 -0.00053 0.00006 -0.00021 -0.00013 2.67605 2.67800 2.69892 2.77920 1.87480 2.95168 2.93950 2.88183 2.09687 2.90239 2.10747 2.92130 2.09094 2.09619 2.92158 2.08887 2.09368 2.92331 2.09610 2.09150 2.09697 2.09060 2.68281 2.68772 2.66474 2.07052 2.66039 2.06992 2.67107 2.06810 2.67470 2.06840 2.83403 1.90216 1.91669 1.94171 1.85340 1.97064 1.88755 1.88907 1.94754 1.85343 1.92200 1.94549 1.88586 1.90957 1.94398 1.90752 1.91592 1.93253 1.90133 1.86069 1.94747 1.89798 1.88605 1.93953 1.92270 1.86753 1.94077 1.90861 1.91515 1.90699 1.92509 1.86563 1.93942 1.91443 1.91471 1.90723 1.92555 1.86084 2.10313 2.11844 2.06134 2.11763 2.07993 2.08559 2.11391 2.09402 2.07524 2.08682 2.10147 2.09486 2.09052 2.10043 2.09217 2.09612 2.09478 2.09161 1.86265 1.84130 1.97088 1.83989 1.96973 1.96867 1.01421 3.13743 -1.08004 3.04592 0.97688 -1.12187 -1.04267 -3.11170 1.07274 1.00901 -1.06002 3.12441 -0.97947 -3.12038 1.12784 3.12571 0.98480 -1.05016 1.03589 -1.10502 -3.13998 1.88227 -1.23375 -2.23660 0.93057 -0.14766 3.01951 -3.10124 1.03646 -0.98489 -0.97671 -3.12219 1.13964 1.10803 -1.03745 -3.05880 0.98288 -1.12458 3.11748 3.10936 1.00190 -1.03923 -1.13296 3.04277 1.00164 0.96301 -1.14775 3.09699 3.08459 0.97384 -1.06462 -1.13190 3.04053 1.00208 -0.96267 1.15231 -3.09035 1.14575 -3.02246 -0.98193 -3.09151 -0.97653 1.06400 -3.12427 0.02529 -0.00744 -3.14106 3.12181 -0.02706 0.00520 3.13952 0.00326 -3.12877 3.13685 0.00483 0.00117 3.13105 -3.13323 -0.00334 0.00333 3.10535 3.13538 -0.04578 -0.00551 -3.10760 -3.13545 0.04564 0.51208 2.62655 -1.57361 -2.66898 -0.55451 1.52852 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.001818 0.000319 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.951995e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 6 28 6 7 11 18 8 19 9 20 21 10 22 23 10 24 25 26 27 12 13 14 29 15 30 16 31 16 32 17 1.416 1.4172 1.4283 1.4706 0.9921 1.562 1.5555 1.525 1.1096 1.5359 1.1152 1.5459 1.1065 1.1093 1.546 1.1054 1.1079 1.547 1.1092 1.1068 1.1097 1.1063 1.4197 1.4223 1.4101 1.0957 1.4078 1.0954 1.4135 1.0944 1.4154 1.0945 1.4998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 6 6 6 7 7 11 4 4 4 5 5 8 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 10 10 24 8 8 8 9 9 26 5 5 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 28 7 11 18 11 18 18 5 8 19 8 19 19 9 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 12 13 13 14 29 29 15 30 30 16 31 31 16 32 32 15 17 17 2 3 16 3 16 16 108.9825 109.8187 111.2536 106.1967 112.9059 108.1488 108.2322 111.595 106.1982 110.1252 111.4601 108.0506 109.4033 111.3809 109.29 109.7711 110.7279 108.9414 106.6114 111.5794 108.7458 108.0617 111.1275 110.1653 107.0023 111.199 109.355 109.7298 109.261 110.3002 106.8927 111.121 109.6883 109.7022 109.278 110.325 106.6201 120.5017 121.3783 118.1044 121.3313 119.1723 119.4948 121.1202 119.978 118.9006 119.5668 120.4016 120.0293 119.7777 120.3486 119.8703 120.0979 120.0108 119.8518 106.7307 105.4888 112.9256 105.4129 112.8603 112.7957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 28 28 28 7 7 7 11 11 11 18 18 18 6 6 6 11 11 11 18 18 18 6 6 7 7 18 18 4 4 4 5 5 5 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 5 5 13 13 5 5 12 12 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 32 14 14 14 15 15 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 5 8 19 4 8 19 4 8 19 4 8 19 9 20 21 9 20 21 9 20 21 12 13 12 13 12 13 10 22 23 10 22 23 10 22 23 10 24 25 10 24 25 10 24 25 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 27 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 17 15 17 14 17 14 17 1 2 3 1 2 58.0572 179.7067 -61.9408 174.5359 55.983 -64.2523 -59.7253 -178.2783 61.4864 57.8267 -60.7263 179.0384 -56.1225 -178.7875 64.6186 179.0866 56.4216 -60.1723 59.3549 -63.3101 -179.9041 107.8644 -70.672 -128.1297 53.3338 -8.446 173.0175 -177.71 59.3642 -56.4509 -55.9742 -178.9 65.2849 63.4615 -59.4643 -175.2794 56.3087 -64.4385 178.6139 178.1439 57.3966 -59.551 -64.9177 174.3351 57.3875 55.184 -65.7551 177.4494 176.74 55.8009 -60.9946 -64.8445 174.2165 57.4209 -55.1541 66.0261 -177.0576 65.6485 -173.1713 -56.255 -177.1285 -55.9483 60.968 -179.0098 1.4518 -0.4263 -179.9646 178.8647 -1.5349 0.2943 179.8946 0.1874 -179.2664 179.7243 0.2705 0.0741 179.3996 -179.5305 -0.205 0.1931 177.9034 179.649 -2.6408 -0.3221 -178.036 -179.6509 2.6352 29.3593 150.5253 -90.1306 -152.9247 -31.7587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 229.13370959999986 AuxInfo=1/0/N:9,10,7,8,12,13,14,15,11,16,5,6,17,1,2,3,4/E:(5,6)(7,8)(14,15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:32FFFOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s7;s8s9;s5;s11;s11;s12;s13;s14s15;s1s2s3s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.110211 0.000000 2.110218 2.115124 0.000000 7.151548 7.503100 6.784376 0.000000 6.546530 6.480556 6.478812 2.445542 0.000000 7.338342 7.311697 6.919168 1.441930 1.551850 0.000000 7.368818 6.928887 7.289158 3.791945 1.541211 2.535793 0.000000 8.821314 8.780533 8.452184 2.337656 2.558357 1.533914 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150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 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0.09631 0.23887 0.19772 1.17433 0.81397 0.75052 0.53301 0.93168 0.78232 0.92449 0.07728 0.23136 0.15752 1.17436 0.81399 0.75128 0.57202 0.94167 0.76402 0.92034 0.10182 0.22206 0.12653 1.17435 0.81396 0.75136 0.56478 0.93374 0.76713 0.92645 0.06859 0.21442 0.14201 1.17425 0.81405 0.75311 0.40090 0.86687 0.84606 0.93391 -0.06476 0.19179 -0.17143 1.17464 0.81374 0.82426 0.24957 0.94081 0.71977 0.71961 0.11737 0.08767 0.11095 0.50857 0.26279 0.51974 0.26596 0.51431 0.26232 0.51583 0.28276 0.51263 0.26490 0.50994 0.26927 0.51392 0.28631 0.51486 0.27820 0.51451 0.28895 0.51495 0.27713 0.49509 0.16200 0.51710 0.22570 0.51804 0.23461 0.51358 0.22194 0.51445 0.22713 3.4115 -1.4887 -0.0710 3.7229 -115.7109 -106.0631 -93.1466 -7.4124 2.6639 -1.7346 -10.7374 -1.0896 11.8270 -7.4124 2.6639 -1.7346 43.9768 -6.2990 -5.3559 -32.3153 -15.7532 -6.1969 -18.8561 0.6643 0.4101 5.2584 -6166.6402 -714.0555 -448.2711 -14.4857 20.0629 -38.0776 16.8094 -1.3953 -5.5787 -1165.4268 -1051.8610 -195.7216 4.0020 10.2174 13.7388 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 0 0 0 229.13370959999986 AuxInfo=1/0/N:9,10,7,8,12,13,14,15,11,16,5,6,17,1,2,3,4/E:(5,6)(7,8)(14,15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:32FFFOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s7;s8s9;s5;s11;s11;s12;s13;s14s15;s1s2s3s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273485 0.000000 2.263925 2.263695 0.000000 7.233364 7.379620 6.571441 0.000000 6.566449 6.568069 6.524895 2.508639 0.000000 7.433956 7.302020 6.942860 1.470586 1.561992 0.000000 7.370164 7.092117 7.485157 3.861999 1.555504 2.550874 0.000000 8.892784 8.795636 8.472905 2.404523 2.560111 1.535888 2.978855 0.000000 8.847738 8.631738 8.931405 4.308038 2.561755 2.981389 1.545870 2.550832 0.000000 9.499163 9.197051 9.234601 3.800297 3.000319 2.548667 2.551914 1.546002 1.546951 0.000000 5.079244 5.076707 5.049908 2.997457 1.525004 2.548023 2.567450 3.910163 3.930334 4.425032 0.000000 4.224200 4.832959 4.525736 3.504257 2.557121 3.551643 3.720471 4.850569 4.981791 5.549273 1.419673 0.000000 4.840902 4.227004 4.509863 3.791285 2.570467 3.231502 3.113237 4.648365 4.576114 4.977639 1.422295 2.437375 0.000000 2.832809 3.686312 3.295095 4.568096 3.861254 4.747816 4.899249 6.146721 6.271623 6.843654 2.466961 1.410133 2.823396 0.000000 3.695066 2.841685 3.272506 4.788892 3.866818 4.507993 4.450526 5.983931 5.950148 6.383133 2.464686 2.819091 1.407829 2.451078 0.000000 2.430809 2.430835 2.439112 5.118109 4.370704 5.136740 5.192523 6.626938 6.678872 7.196883 2.845868 2.439979 2.442224 1.413494 1.415373 0.000000 1.416004 1.417151 1.428312 6.446076 5.869739 6.576415 6.656023 8.085545 8.159279 8.674219 4.345174 3.814555 3.814168 2.523457 2.523046 1.499759 0.000000 6.797854 7.139850 6.972509 2.697188 1.109637 2.153611 2.173975 2.758736 2.776942 3.328742 2.148443 2.603646 3.457200 4.011481 4.611690 4.830299 6.302607 0.000000 7.468129 7.006248 6.753283 2.129552 2.182460 1.115243 2.801184 2.177340 3.373789 2.819140 2.785490 3.991277 2.941826 4.991545 4.190855 5.070917 6.444646 3.071606 0.000000 7.064219 6.882725 7.500994 4.679357 2.186558 3.510583 1.106479 3.987208 2.196540 3.516958 2.786461 3.691411 3.341869 4.766032 4.497497 5.098077 6.503266 2.520129 3.805253 0.000000 7.418983 6.799835 7.340486 4.206756 2.194851 2.826152 1.109261 3.383970 2.175640 2.824151 2.824230 4.161446 2.833060 5.155516 4.148990 5.147434 6.545592 3.095918 2.618655 1.776659 0.000000 9.547575 9.376978 8.897338 2.622927 3.509425 2.161494 3.979542 1.105391 3.517918 2.200902 4.703724 5.630955 5.298367 6.850348 6.574315 7.258152 8.663956 3.761349 2.489635 5.030469 4.204245 0.000000 9.054064 9.222963 8.803106 2.588838 2.819399 2.154448 3.391550 1.107936 2.839918 2.190571 4.201715 4.875360 5.197399 6.235504 6.488406 6.931787 8.393810 2.559230 3.080024 4.224475 4.066660 1.779226 0.000000 9.027905 9.078183 9.284585 4.490778 2.835200 3.396198 2.180975 2.833990 1.109216 2.180705 4.238517 5.030715 5.145784 6.383844 6.473091 7.002780 8.487613 2.594479 4.062108 2.512481 3.090369 3.849614 2.673480 0.000000 9.489298 9.125237 9.646350 5.365722 3.519030 3.983931 2.183994 3.512511 1.106773 2.192261 4.742716 5.835210 5.199631 7.053869 6.532751 7.351485 8.794237 3.791681 4.193537 2.530776 2.490859 4.364614 3.853837 1.780104 0.000000 9.625105 9.062484 9.196486 4.164834 3.429351 2.842509 2.838994 2.185734 2.181260 1.109666 4.649545 5.925232 4.884235 7.107701 6.258103 7.247305 8.675225 4.035873 2.658921 3.846907 2.659589 2.513599 3.103811 3.092971 2.496913 0.000000 10.546529 10.296100 10.307333 4.583978 3.997728 3.502331 3.512987 2.183398 2.192220 1.106295 5.470319 6.520359 6.079758 7.852495 7.485570 8.270967 9.754813 4.137408 3.828542 4.361850 3.836155 2.544959 2.508797 2.498514 2.543360 1.776937 0.000000 6.356681 6.523570 5.600557 0.992087 2.675060 2.023857 4.128495 3.280082 4.873603 4.547994 2.611977 2.943716 3.280806 3.802014 4.065712 4.287903 5.546899 2.968770 2.406625 4.825896 4.379622 3.538107 3.506495 5.101799 5.901476 4.809465 5.425879 0.000000 4.872693 5.794167 5.344679 3.528977 2.751230 3.732306 3.977592 4.803435 5.000753 5.589465 2.175412 1.095681 3.431321 2.170343 3.914767 3.431160 4.691572 2.333741 4.428241 3.918009 4.653749 5.617656 4.578286 4.812541 5.915950 6.152188 6.448242 3.149556 0.000000 5.798105 4.867842 5.312742 4.033096 2.786290 3.185605 2.917148 4.447092 4.268499 4.544916 2.186236 3.435978 1.095361 3.918661 2.161562 3.428567 4.683036 3.840358 2.592355 3.323017 2.274324 5.021614 5.184400 5.037871 4.757052 4.233947 5.643768 3.703316 4.344769 0.000000 2.514357 4.024407 3.388749 5.265321 4.735344 5.617124 5.816094 6.955393 7.123555 7.726103 3.457201 2.179008 3.917756 1.094384 3.442617 2.178054 2.734425 4.689703 5.961486 5.608133 6.168250 7.653654 6.914390 7.111133 7.926740 8.072273 8.691703 4.496954 2.503430 5.012996 0.000000 4.034400 2.529625 3.346323 5.604223 4.745601 5.257572 5.139589 6.701664 6.619395 6.995348 3.455852 3.913605 2.176493 3.441376 1.094536 2.178162 2.730233 5.584911 4.746472 5.202347 4.633516 7.214382 7.317808 7.255373 7.093765 6.713462 8.100416 4.890293 5.009273 2.490278 4.344823 0.000000 1.2379187 0.1861655 0.1793775 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= 194 194 194 195 195 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7719 LenP2D= 25587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.96D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -877.768749281611 -877.838579637215 -0.069830355604 -878.083078793247 -0.244499156032 -878.090769382423 -0.007690589176 -878.098963465973 -0.008194083551 -878.099824324124 -0.000860858150 -878.099862675304 -0.000038351181 -878.099865998762 -0.000003323458 -878.099903641780 -0.000037643017 -878.099903863294 -0.000000221515 -878.099903861042 0.000000002252 -878.099903952455 -0.000000091412 -878.099903957623 -0.000000005168 -878.099903957740 -0.000000000117 -878.099903957759 -0.000000000019 -878.099903957770 -0.000000000011 -878.099903958 16 8.749145581957e+02 -4.529923770624e+03 1.541858489496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.34220078e+00 -5.85718782e-01 -2.79464280e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 9 9 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019006009 0.021410929 -0.066096417 -0.012237101 -0.071193838 0.019628382 -0.006235601 0.048659301 0.056680557 0.004961924 0.020909906 -0.006241768 0.004241696 -0.003029309 -0.000511471 0.006228301 0.003294868 -0.006512429 0.000083868 -0.007647420 -0.003332994 0.002755280 0.001477627 0.005082586 0.003942145 -0.007355619 0.000046452 0.010014562 -0.001458017 0.001436969 0.010655039 0.002650444 -0.007973669 0.000379928 0.001867501 -0.004577971 0.001892615 -0.001970847 0.006051882 -0.008419807 0.002898367 -0.008347650 -0.004350679 -0.002655162 0.009725208 -0.007212671 0.000995994 -0.002557288 0.034564385 0.000563686 -0.007977175 -0.001622304 -0.000248790 0.008237340 0.002490630 -0.007686576 0.001525985 -0.000927685 0.000188756 -0.000153302 0.000681979 0.000514017 0.001532409 -0.001972715 -0.000479501 0.000940626 -0.003764546 -0.002363258 -0.000445413 -0.000560186 0.001699897 -0.001018344 -0.000062204 -0.000799364 0.000442305 -0.001477976 -0.000912229 0.001147660 0.000291560 -0.000056233 0.000062468 -0.013596302 0.001256852 0.000848915 0.002257710 0.000512506 -0.002196150 0.001389748 -0.000952721 0.003080886 -0.003471448 0.000238772 -0.000010773 -0.001914136 -0.000330538 0.001482184 0.071193838 0.014272582 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -878.121294533595 -878.121326106815 -0.000031573220 -878.121326153797 -0.000000046982 -878.121326284163 -0.000000130366 -878.121326314589 -0.000000030426 -878.121326319474 -0.000000004885 -878.121326319580 -0.000000000106 -878.121326319621 -0.000000000041 -878.121326320 8 8.739132308971e+02 -4.495973783937e+03 1.525565570632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.305521 -24.305081 -24.297754 -18.759483 -10.153092 -9.956550 -9.951985 -9.941459 -9.938969 -9.938745 -9.931563 -9.930745 -9.920367 -9.907850 -9.901563 -9.900481 -9.895398 -1.186950 -1.113976 -1.105381 -0.928772 -0.815192 -0.768391 -0.735954 -0.705542 -0.685165 -0.672882 -0.634409 -0.585357 -0.577620 -0.552202 -0.544861 -0.518413 -0.516568 -0.513348 -0.505482 -0.463129 -0.452503 -0.433639 -0.423410 -0.412660 -0.403553 -0.399743 -0.395109 -0.388591 -0.387877 -0.375052 -0.365036 -0.357709 -0.356300 -0.348573 -0.342959 -0.339739 -0.336046 -0.330575 -0.323861 -0.307711 -0.297403 -0.287815 -0.285754 -0.267963 -0.255630 -0.250196 -0.220507 -0.081342 -0.066192 0.030667 0.035687 0.039046 0.043572 0.071558 0.079309 0.090164 0.096230 0.103622 0.106136 0.118876 0.123118 0.124017 0.137248 0.143566 0.151775 0.155730 0.158309 0.166872 0.175923 0.179485 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41.537227 52.909538 52.928951 53.057970 37.166742 37.166782 37.167214 29.117997 15.964959 15.960189 15.953477 15.954911 15.954187 15.954475 15.954038 15.954271 15.956252 15.957655 15.958190 15.958450 15.956747 3.299008 3.871580 3.882949 2.505765 1.530937 1.463892 1.621190 1.614383 1.632919 1.560905 2.203839 1.621775 1.798392 1.474112 1.618613 1.549340 2.213412 2.642138 1.555783 1.490500 1.392525 1.461009 1.370790 1.098816 1.205388 1.311991 1.266786 3.026622 3.044063 1.499510 2.328201 3.250714 1.845495 1.989687 3.357470 1.742992 1.431365 1.864423 1.318414 1.231131 1.517866 1.542474 1.200098 1.682505 1.159549 1.465602 2.143159 1.733039 1.398667 3.139084 2.357611 2.173602 3.223364 1.368212 1.349890 1.079249 1.180900 2.272731 1.305796 1.155813 1.131513 1.108349 1.311250 1.437811 1.799666 1.489947 1.428229 1.474931 1.591421 1.382510 1.357295 1.568386 1.295760 1.348733 1.257783 1.407882 1.445979 1.200649 1.517780 1.472289 1.547989 1.887501 1.473533 1.393043 1.595695 1.504699 1.516069 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 F F F O C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.141259 -0.141425 -0.141873 -0.438390 -0.246950 -0.123844 -0.452040 -0.438613 -0.405474 -0.397246 0.518516 -0.459435 -0.376463 -0.388086 -0.356790 0.255241 0.241605 0.228642 0.214296 0.223367 0.201417 0.222465 0.220782 0.199774 0.206937 0.196548 0.207928 0.342909 0.257202 0.247349 0.264485 0.258425 0.00000 -9.95655 -9.95199 -9.94146 -9.93897 -9.93875 -9.93156 -9.93075 -9.92037 -9.90785 -9.90156 -9.90048 -9.89540 -1.18695 -1.11398 -1.10538 -0.92877 -0.81519 -0.76839 -0.73595 -0.70554 -0.68516 -0.67288 -0.63441 -0.58536 -0.57762 -0.55220 -0.54486 -0.51841 -0.51657 -0.51335 -0.50548 -0.46313 -0.45250 -0.43364 -0.42341 -0.41266 -0.40355 -0.39974 -0.39511 -0.38859 -0.38788 -0.37505 -0.36504 -0.35771 -0.35630 -0.34857 -0.34296 -0.33974 -0.33605 -0.33057 -0.32386 -0.30771 -0.29740 -0.28782 -0.28575 -0.26796 -0.25563 -0.25020 -0.22051 -0.08134 -0.06619 0.03067 0.03569 0.03905 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22.66948 22.69244 22.71779 22.76193 41.53723 52.90954 52.92895 53.05797 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.30552 -24.30508 -24.29775 -18.75948 -10.15309 -9.95655 -9.95199 -9.94146 -9.93897 -9.93875 -9.93156 -9.93075 -9.92037 -9.90785 -9.90156 -9.90048 -9.89540 -1.18695 -1.11398 -1.10538 -0.92877 -0.81519 -0.76839 -0.73595 -0.70554 -0.68516 -0.67288 -0.63441 -0.58536 -0.57762 -0.55220 -0.54486 -0.51841 -0.51657 -0.51335 -0.50548 -0.46313 -0.45250 -0.43364 -0.42341 -0.41266 -0.40355 -0.39974 -0.39511 -0.38859 -0.38788 -0.37505 -0.36504 -0.35771 -0.35630 -0.34857 -0.34296 -0.33974 -0.33605 -0.33057 -0.32386 -0.30771 -0.29740 -0.28782 -0.28575 -0.26796 -0.25563 -0.25020 -0.22051 -0.08134 -0.06619 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13103 0.86124 1.03042 0.91200 1.33546 1.40416 1.17061 0.45044 0.50122 0.36940 1.13103 0.86124 1.03029 0.91273 1.37228 1.24672 1.29086 0.47238 0.41233 0.43699 1.13104 0.86124 1.03123 0.91320 1.38801 1.16615 1.34996 0.48358 0.36947 0.47369 1.13236 0.85943 0.94507 0.92509 1.03934 1.07043 1.32559 0.25919 0.37011 0.51802 1.17430 0.81395 0.72003 0.63584 0.85344 0.87188 0.90935 0.00181 0.06388 0.18619 1.17449 0.81404 0.74212 0.55403 0.88826 0.73235 0.90662 0.09768 0.02538 0.15779 1.17430 0.81421 0.72199 0.64267 0.87221 0.86730 0.91575 0.08543 0.14408 0.20642 1.17427 0.81418 0.72478 0.62220 0.85336 0.88760 0.92726 0.08766 0.11476 0.22186 1.17430 0.81424 0.72224 0.63096 0.85589 0.89961 0.89996 0.07785 0.15404 0.17156 1.17430 0.81429 0.72226 0.62553 0.90731 0.85214 0.89601 0.17207 0.06110 0.16983 1.17444 0.81388 0.75564 0.44220 0.91794 0.76147 0.88897 -0.14115 0.14866 -0.25029 1.17439 0.81399 0.75143 0.56842 0.91886 0.78269 0.91209 0.08969 0.23561 0.19989 1.17436 0.81399 0.75027 0.55173 0.92342 0.78674 0.90890 0.07886 0.22815 0.15388 1.17439 0.81401 0.75275 0.56875 0.93460 0.77023 0.90532 0.09544 0.21596 0.11149 1.17438 0.81399 0.75149 0.57920 0.92721 0.77238 0.91167 0.06797 0.20928 0.15475 1.17428 0.81408 0.75416 0.40726 0.85965 0.84984 0.92395 -0.11466 0.17467 -0.12759 1.17490 0.81368 0.81477 0.36306 0.90812 0.68786 0.68327 0.11036 0.08533 0.10120 0.51342 0.26747 0.51697 0.29761 0.51376 0.26373 0.51474 0.29155 0.51248 0.26266 0.51104 0.27742 0.51325 0.28766 0.51430 0.27973 0.51334 0.29151 0.51462 0.27619 0.48720 0.17034 0.51448 0.23122 0.51544 0.24279 0.51180 0.22513 0.51204 0.22726 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 30 31 32 F F F O C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.165974 -0.166849 -0.167577 -0.444619 -0.230674 -0.092762 -0.444352 -0.427940 -0.400642 -0.394832 0.488244 -0.447070 -0.370305 -0.342933 -0.362337 0.284358 0.257433 0.219109 0.185420 0.222518 0.193710 0.224862 0.211539 0.199083 0.205974 0.195147 0.209182 0.342452 0.254299 0.241763 0.263068 0.260705 0.00000 1.47916209e+00 -7.62437127e-01 -2.99795235e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7597 -1.9379 -0.0762 4.2304 -115.0248 -106.7518 -93.8998 -6.9418 2.0474 -2.7184 -9.7994 -1.5263 11.3257 -6.9418 2.0474 -2.7184 58.6850 -15.6246 -3.7015 -30.8860 -19.4681 -5.4391 -16.4763 1.0744 0.0047 5.3526 -6262.3908 -756.0509 -449.1344 30.1078 9.1450 -3.7137 18.6222 -13.7766 -4.5312 -1184.6680 -1073.0421 -197.5518 -2.4345 7.6236 16.5863 0 -878.1213263 8.339E-9 1.571E-5 -7.2855863,-1.134788,8.4203743,-5.1610385,1.5222267,-2.0210972 C01 [X(C13H15F3O1)] 1.4791621 -0.7624371 -0.0299795 @ -0.000012277 -0.000003817 -0.000035494 0.000013433 -0.000000823 -0.000003052 0.000018725 -0.000022169 0.000004226 0.000001084 0.000005981 -0.000009030 -0.000018660 0.000011279 -0.000010191 0.000028847 -0.000040538 0.000014314 -0.000008376 0.000006036 -0.000004556 -0.000005537 0.000016920 0.000001161 0.000004979 -0.000008855 -0.000012540 0.000006221 -0.000014084 -0.000006728 -0.000009532 -0.000002710 0.000021938 -0.000021206 0.000003918 -0.000006704 0.000013201 0.000017092 0.000003800 0.000024254 0.000021293 -0.000000838 -0.000004263 0.000000904 -0.000005442 -0.000035820 -0.000007363 -0.000017331 0.000029954 0.000067798 0.000067739 0.000002083 0.000004957 0.000009359 -0.000005661 -0.000007636 -0.000002922 -0.000000302 -0.000002261 -0.000006270 0.000001039 -0.000007831 -0.000011179 0.000002581 -0.000012734 0.000001416 0.000005305 -0.000003856 0.000007138 -0.000004694 -0.000001096 -0.000003396 -0.000002425 -0.000002766 -0.000012173 0.000001542 -0.000013068 -0.000006095 0.000001910 -0.000013130 -0.000002328 -0.000010741 0.000010360 0.000014959 -0.000000695 0.000011992 0.000010702 -0.000002140 -0.000012628 -0.000009874 -0.000007879 0.000004711 0.000005714 -0.000004950 -0.000005875 0.000003675 229.13370959999986 AuxInfo=1/0/N:9,10,7,8,12,13,14,15,11,16,5,6,17,1,2,3,4/E:(5,6)(7,8)(14,15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:32FFFOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s7;s8s9;s5;s11;s11;s12;s13;s14s15;s1s2s3s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000275628 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H15F3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.13370959999986 0 1 AuxInfo=1/0/N:9,10,7,8,12,13,14,15,11,16,5,6,17,1,2,3,4/E:(5,6)(7,8)(14,15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:32FFFOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s7;s8s9;s5;s11;s11;s12;s13;s14s15;s1s2s3s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21640.inp" -scrdir="/scratch/" chk=000275628-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000275628 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 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000210 0.000064 0.132514 0.029986 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.579975e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1218.3736396815 200 468 200 64 64 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 32 32 32 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 0 0 0 229.13370959999986 AuxInfo=1/0/N:9,10,7,8,12,13,14,15,11,16,5,6,17,1,2,3,4/E:(5,6)(7,8)(14,15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:32FFFOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s7;s8s9;s5;s11;s11;s12;s13;s14s15;s1s2s3s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273485 0.000000 2.263925 2.263695 0.000000 7.233363 7.379620 6.571441 0.000000 6.566449 6.568069 6.524895 2.508638 0.000000 7.433956 7.302020 6.942860 1.470586 1.561993 0.000000 7.370165 7.092117 7.485158 3.861998 1.555505 2.550875 0.000000 8.892783 8.795636 8.472905 2.404523 2.560111 1.535888 2.978854 0.000000 8.847738 8.631738 8.931405 4.308038 2.561756 2.981390 1.545870 2.550832 0.000000 9.499163 9.197051 9.234602 3.800298 3.000320 2.548668 2.551914 1.546003 1.546951 0.000000 5.079244 5.076707 5.049909 2.997457 1.525004 2.548023 2.567450 3.910163 3.930335 4.425033 0.000000 4.224200 4.832959 4.525736 3.504257 2.557121 3.551644 3.720471 4.850569 4.981792 5.549273 1.419674 0.000000 4.840901 4.227004 4.509863 3.791285 2.570467 3.231502 3.113237 4.648365 4.576114 4.977640 1.422295 2.437376 0.000000 2.832809 3.686313 3.295095 4.568096 3.861254 4.747816 4.899249 6.146721 6.271623 6.843654 2.466961 1.410132 2.823397 0.000000 3.695066 2.841685 3.272506 4.788892 3.866819 4.507994 4.450527 5.983931 5.950148 6.383133 2.464686 2.819091 1.407829 2.451079 0.000000 2.430809 2.430836 2.439112 5.118108 4.370703 5.136739 5.192523 6.626937 6.678872 7.196883 2.845867 2.439978 2.442224 1.413494 1.415373 0.000000 1.416003 1.417151 1.428312 6.446076 5.869739 6.576416 6.656023 8.085545 8.159280 8.674220 4.345174 3.814555 3.814168 2.523458 2.523046 1.499760 0.000000 6.797853 7.139850 6.972509 2.697188 1.109636 2.153612 2.173975 2.758736 2.776943 3.328743 2.148443 2.603646 3.457199 4.011480 4.611690 4.830298 6.302607 0.000000 7.468128 7.006248 6.753283 2.129552 2.182460 1.115242 2.801183 2.177340 3.373789 2.819141 2.785490 3.991277 2.941826 4.991544 4.190855 5.070916 6.444646 3.071606 0.000000 7.064219 6.882726 7.500995 4.679356 2.186559 3.510583 1.106479 3.987207 2.196540 3.516958 2.786461 3.691412 3.341870 4.766032 4.497498 5.098077 6.503267 2.520129 3.805253 0.000000 7.418983 6.799835 7.340486 4.206756 2.194851 2.826152 1.109261 3.383970 2.175641 2.824151 2.824229 4.161446 2.833059 5.155516 4.148990 5.147433 6.545592 3.095918 2.618654 1.776659 0.000000 9.547575 9.376978 8.897339 2.622927 3.509425 2.161494 3.979542 1.105391 3.517918 2.200902 4.703724 5.630955 5.298367 6.850348 6.574315 7.258151 8.663957 3.761349 2.489635 5.030468 4.204245 0.000000 9.054063 9.222963 8.803106 2.588837 2.819399 2.154448 3.391550 1.107936 2.839918 2.190572 4.201715 4.875360 5.197399 6.235503 6.488406 6.931786 8.393810 2.559230 3.080024 4.224474 4.066660 1.779226 0.000000 9.027905 9.078183 9.284585 4.490777 2.835200 3.396199 2.180974 2.833990 1.109216 2.180705 4.238517 5.030715 5.145784 6.383844 6.473091 7.002780 8.487613 2.594480 4.062107 2.512480 3.090369 3.849614 2.673480 0.000000 9.489298 9.125238 9.646351 5.365723 3.519031 3.983932 2.183993 3.512511 1.106773 2.192261 4.742716 5.835210 5.199631 7.053869 6.532751 7.351484 8.794237 3.791681 4.193538 2.530776 2.490859 4.364614 3.853837 1.780103 0.000000 9.625104 9.062483 9.196486 4.164833 3.429351 2.842509 2.838993 2.185733 2.181259 1.109666 4.649544 5.925232 4.884234 7.107700 6.258103 7.247304 8.675224 4.035872 2.658921 3.846906 2.659589 2.513599 3.103811 3.092970 2.496913 0.000000 10.546529 10.296100 10.307333 4.583978 3.997728 3.502332 3.512986 2.183398 2.192220 1.106295 5.470319 6.520360 6.079758 7.852494 7.485571 8.270966 9.754813 4.137409 3.828542 4.361850 3.836156 2.544959 2.508798 2.498514 2.543361 1.776937 0.000000 6.356681 6.523570 5.600558 0.992087 2.675060 2.023856 4.128495 3.280082 4.873603 4.547994 2.611977 2.943716 3.280806 3.802014 4.065712 4.287903 5.546899 2.968770 2.406625 4.825895 4.379622 3.538107 3.506494 5.101799 5.901476 4.809465 5.425879 0.000000 4.872693 5.794167 5.344680 3.528977 2.751229 3.732306 3.977592 4.803435 5.000753 5.589465 2.175412 1.095681 3.431321 2.170343 3.914768 3.431160 4.691572 2.333740 4.428241 3.918008 4.653749 5.617655 4.578286 4.812541 5.915950 6.152187 6.448242 3.149557 0.000000 5.798105 4.867842 5.312743 4.033097 2.786290 3.185605 2.917148 4.447092 4.268499 4.544916 2.186236 3.435979 1.095362 3.918661 2.161563 3.428568 4.683036 3.840358 2.592355 3.323017 2.274323 5.021615 5.184400 5.037871 4.757052 4.233946 5.643768 3.703316 4.344770 0.000000 2.514357 4.024407 3.388749 5.265321 4.735344 5.617124 5.816095 6.955393 7.123555 7.726104 3.457201 2.179008 3.917757 1.094384 3.442618 2.178054 2.734425 4.689703 5.961486 5.608133 6.168250 7.653654 6.914390 7.111133 7.926740 8.072273 8.691703 4.496954 2.503430 5.012997 0.000000 4.034400 2.529625 3.346323 5.604223 4.745601 5.257572 5.139590 6.701664 6.619396 6.995348 3.455852 3.913605 2.176494 3.441376 1.094536 2.178162 2.730233 5.584911 4.746472 5.202348 4.633516 7.214382 7.317808 7.255373 7.093766 6.713462 8.100416 4.890293 5.009273 2.490278 4.344824 0.000000 C13H15F3O 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 0 0 0 229.13370959999986 AuxInfo=1/0/N:9,10,7,8,12,13,14,15,11,16,5,6,17,1,2,3,4/E:(5,6)(7,8)(14,15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:32FFFOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s6;s7;s8s9;s5;s11;s11;s12;s13;s14s15;s1s2s3s16;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2379187 0.1861655 0.1793775 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= 8778 NPrTT= 44953 LenC2= 7719 LenP2D= 25587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.96D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -877.792262710853 -877.834171339014 -0.041908628161 -878.097709804331 -0.263538465318 -878.111966079307 -0.014256274976 -878.119887104399 -0.007921025091 -878.121177541841 -0.001290437442 -878.121253793793 -0.000076251952 -878.121256199207 -0.000002405414 -878.121274976862 -0.000018777655 -878.121275131488 -0.000000154626 -878.121275219296 -0.000000087808 -878.121275299314 -0.000000080018 -878.121275306225 -0.000000006910 -878.121275306454 -0.000000000229 -878.121275306467 -0.000000000013 -878.121275306482 -0.000000000015 -878.121275306 16 8.739135337193e+02 -4.495974127859e+03 1.525565679151e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 402653184 MDV= 200496789 LenX= 200496789 LenY= 200456348 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084768. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.79D-15 1.01D-09 XBig12= 2.76D+02 1.01D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.79D-15 1.01D-09 XBig12= 6.71D+01 1.86D+00. 96 vectors produced by pass 2 Test12= 8.79D-15 1.01D-09 XBig12= 2.06D-01 5.53D-02. 96 vectors produced by pass 3 Test12= 8.79D-15 1.01D-09 XBig12= 1.43D-04 1.76D-03. 60 vectors produced by pass 4 Test12= 8.79D-15 1.01D-09 XBig12= 2.28D-08 1.14D-05. 8 vectors produced by pass 5 Test12= 8.79D-15 1.01D-09 XBig12= 2.51D-12 1.28D-07. 1 vectors produced by pass 6 Test12= 8.79D-15 1.01D-09 XBig12= 1.33D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 453 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.043 4.640 110.781 0.127 12.476 118.343 300.795 6.513 191.223 -2.882 45.274 236.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1821.300S 2018-03-20T06:37:05.000+01:00 -24.30553 -24.30508 -24.29775 -18.75948 -10.15309 -9.95655 -9.95198 -9.94145 -9.93897 -9.93874 -9.93156 -9.93074 -9.92036 -9.90784 -9.90156 -9.90048 -9.89540 -1.18695 -1.11398 -1.10538 -0.92877 -0.81519 -0.76839 -0.73595 -0.70554 -0.68516 -0.67288 -0.63441 -0.58535 -0.57762 -0.55220 -0.54486 -0.51841 -0.51657 -0.51335 -0.50548 -0.46313 -0.45250 -0.43364 -0.42341 -0.41266 -0.40355 -0.39974 -0.39511 -0.38860 -0.38787 -0.37505 -0.36504 -0.35771 -0.35630 -0.34857 -0.34296 -0.33974 -0.33605 -0.33057 -0.32386 -0.30771 -0.29740 -0.28781 -0.28575 -0.26796 -0.25563 -0.25020 -0.22050 -0.08134 -0.06619 0.03066 0.03569 0.03904 0.04357 0.07156 0.07932 0.09017 0.09623 0.10362 0.10614 0.11887 0.12312 0.12403 0.13725 0.14358 0.15177 0.15573 0.15831 0.16687 0.17592 0.17948 0.18456 0.19052 0.19811 0.20389 0.20752 0.21554 0.22356 0.24066 0.25055 0.25230 0.26076 0.27531 0.28252 0.28736 0.29716 0.30290 0.30403 0.31430 0.31957 0.32740 0.33798 0.34886 0.35438 0.35854 0.36679 0.36992 0.37820 0.39296 0.39734 0.40298 0.41237 0.41607 0.42666 0.43249 0.43652 0.45026 0.47030 0.47920 0.49310 0.50104 0.51590 0.52736 0.56185 0.58820 0.59837 0.60575 0.63688 0.66117 0.66866 0.68997 0.70549 0.74737 0.76137 0.76945 0.78095 0.79642 0.81230 0.82635 0.85943 0.86632 0.88245 0.91639 0.92434 0.92820 0.94216 0.95204 0.96207 0.96921 0.99847 1.01042 1.01855 1.03467 1.05123 1.06581 1.08706 1.10220 1.10653 1.11854 1.12522 1.13679 1.15658 1.16954 1.17753 1.18673 1.21784 1.22898 1.26970 1.36232 1.39065 1.42104 1.45100 1.48486 1.75278 1.79722 1.84343 2.17550 22.25435 22.39919 22.47674 22.54248 22.55151 22.57491 22.60638 22.63409 22.66343 22.66948 22.69245 22.71780 22.76193 41.53723 52.90954 52.92895 53.05797 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 30 31 32 F F F O C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.165964 -0.166840 -0.167568 -0.444591 -0.230120 -0.093092 -0.444416 -0.427889 -0.400869 -0.394588 0.488214 -0.446936 -0.370458 -0.342891 -0.362363 0.284396 0.257375 0.218980 0.185448 0.222500 0.193679 0.224851 0.211511 0.199122 0.206003 0.195086 0.209154 0.342440 0.254286 0.241779 0.263062 0.260700 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 O C C C C C C C C C C C C C -0.165964 -0.166840 -0.167568 -0.102151 -0.011140 0.092356 -0.028237 0.008472 0.004256 0.009651 0.488214 -0.192650 -0.128679 -0.079829 -0.101663 0.284396 0.257375 0.00000 -1.49128391e+00 -7.29227608e-01 1.18856252e-01 1.96042614e+02 4.64030851e+00 1.10781236e+02 1.26933277e-01 1.24758202e+01 1.18343239e+02 -13.5934 -3.9019 -0.0010 -0.0009 -0.0003 4.1838 11.0911 28.3762 47.5058 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 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|A|A|A|A|A|A|A|A|A 9.5430 28.2653 47.3556 65.8352 119.6294 129.9043 171.2476 187.4428 227.1840 249.6220 310.6698 327.3864 340.4023 354.6560 370.8360 402.1940 407.2676 412.9864 420.8894 468.3022 490.2565 517.4365 533.2846 583.7115 610.3186 631.1676 700.4777 746.8779 770.2713 811.5945 835.7065 842.2069 854.7358 873.1843 891.5946 943.7772 946.2958 967.5056 980.4791 982.6020 994.8482 1015.1031 1021.4915 1030.5294 1037.0525 1054.0986 1095.3716 1106.3099 1109.0530 1137.6523 1191.5944 1195.3286 1211.3068 1225.1162 1230.5006 1259.0257 1284.1083 1284.2357 1286.7440 1312.1089 1318.8663 1326.5417 1337.0295 1341.5928 1349.2675 1380.6450 1389.3217 1412.5219 1461.6352 1462.7425 1469.5335 1475.7781 1504.9526 1582.0135 1621.3240 2917.2286 2971.1493 2972.2453 2974.4774 2984.4995 2992.1148 3036.2030 3038.1676 3046.9643 3060.8715 3137.4112 3138.8330 3164.0648 3168.0251 3538.2510 8.7823 4.5860 5.4365 3.7398 7.1669 4.5046 3.2381 5.8688 3.9203 4.8605 1.6669 2.1832 1.6873 6.7300 6.0683 2.9319 3.3548 3.8796 3.9433 3.7090 4.9554 9.9667 2.3284 3.1016 7.5779 7.0901 5.6620 4.0229 2.0439 2.7650 1.8842 1.6317 1.2575 1.7223 1.8975 2.3214 2.4316 1.6562 2.9447 1.7462 6.8888 3.4628 7.1989 2.6921 1.7590 1.6247 1.3488 2.3072 2.0576 1.5219 1.4724 1.1816 1.7830 1.2917 1.5110 1.3072 2.7772 1.4551 1.5338 1.2695 1.2809 1.3592 1.4217 1.4136 1.5098 1.7612 4.1290 2.6288 1.0894 1.0891 1.0818 1.0949 2.6416 6.9128 6.2972 1.0827 1.0653 1.0662 1.0613 1.0783 1.0640 1.0961 1.0981 1.1019 1.1021 1.0888 1.0888 1.0954 1.0966 1.0657 0.0005 0.0022 0.0072 0.0096 0.0604 0.0448 0.0559 0.1215 0.1192 0.1784 0.0948 0.1379 0.1152 0.4987 0.4917 0.2794 0.3279 0.3899 0.4116 0.4792 0.7017 1.5722 0.3901 0.6226 1.6631 1.6641 1.6368 1.3222 0.7145 1.0731 0.7753 0.6819 0.5413 0.7737 0.8887 1.2182 1.2829 0.9134 1.6679 0.9933 4.0171 2.1023 4.4257 1.6845 1.1146 1.0636 0.9535 1.6638 1.4911 1.1605 1.2318 0.9947 1.5414 1.1423 1.3479 1.2208 2.6981 1.4139 1.4963 1.2877 1.3127 1.4093 1.4974 1.4990 1.6194 1.9779 4.6957 3.0903 1.3712 1.3730 1.3764 1.4050 3.5250 10.1935 9.7530 5.4286 5.5406 5.5495 5.5326 5.6591 5.6123 5.9533 5.9722 6.0272 6.0835 6.3145 6.3205 6.4611 6.4846 7.8605 0.0960 0.4240 1.0673 0.5074 0.2365 1.3341 0.9230 0.5136 0.2858 0.6374 5.0994 48.9333 95.9774 5.4008 3.9841 0.7504 1.3442 4.5757 2.1975 1.7602 2.1868 0.3956 9.5395 24.8205 9.7841 0.9792 0.7113 1.9397 6.7753 7.9129 61.9977 13.5666 2.4106 0.5199 10.7502 28.0024 8.1894 48.7595 128.7307 44.3219 128.8070 84.2163 155.7100 52.6264 0.7370 1.7748 19.5838 16.1730 3.1535 2.8098 1.6918 14.6106 0.0292 19.5942 7.1130 9.7467 265.9669 54.2015 46.9962 1.9701 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