Gaussian 09 GINC-KIMIK2031 CBGUSER 000297542 EM64L-G09RevD.01 18-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 291.1552159999998 0 1 AuxInfo=1/0/N:18,21,19,20,16,17,10,9,15,13,14,12,11,8,5,3,4,2,1,7,6/E:(3,4)(5,6)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2/rA:30FFFFFNN2C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s6;s6;;s7s9;s1s8;s2s8;s3s12;s4s11;s5s13s14;s9;s9;s10;s16;s17;s19s20;s6;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10141.inp" -scrdir="/scratch/" chk=000297542.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 000297542 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 19 19 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 7 8 8 9 9 9 10 11 12 13 14 16 16 17 17 18 18 18 19 19 20 20 21 11 12 13 14 15 7 8 22 10 11 12 10 16 17 18 14 13 15 15 19 23 20 24 25 26 27 21 28 21 29 30 1.3323 1.3272 1.3281 1.3276 1.3274 1.3925 1.4325 1.033 1.3049 1.416 1.4168 1.4888 1.4041 1.4026 1.498 1.4003 1.4027 1.402 1.4013 1.3965 1.0883 1.3981 1.091 1.1004 1.0985 1.1013 1.3996 1.0889 1.3979 1.0892 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 6 6 11 10 10 16 7 7 9 1 1 8 2 2 8 3 3 12 4 4 11 5 5 13 9 9 19 9 9 20 10 10 10 25 25 26 16 16 21 17 17 21 19 19 20 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 8 22 22 10 11 12 12 16 17 17 9 18 18 8 14 14 8 13 13 12 15 15 11 15 15 13 14 14 19 23 23 20 24 24 25 26 27 26 27 27 21 28 28 21 29 29 20 30 30 112.5741 116.0261 113.906 120.2162 121.5451 121.5374 116.6346 119.6883 120.1739 120.1375 115.837 127.0708 117.0903 119.6449 118.1651 122.19 120.7794 117.7782 121.4383 119.6922 119.7157 120.589 119.907 120.1034 119.9862 120.4412 120.4124 119.1463 119.7288 120.2176 120.0517 119.743 119.9038 120.3506 112.151 111.8359 111.4297 106.9574 106.229 107.9298 120.1978 119.8681 119.9339 120.1821 119.7563 120.0609 120.008 119.9603 120.0313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 22 7 7 22 22 6 6 6 6 12 12 6 6 11 11 16 16 17 17 10 10 17 17 10 10 16 16 7 7 7 9 9 9 1 1 8 8 2 2 8 8 3 3 12 12 4 4 11 11 9 9 23 23 9 9 24 24 16 16 28 28 17 17 29 29 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 7 7 8 8 8 8 10 10 11 11 11 11 12 12 12 12 10 10 10 10 16 16 16 16 17 17 17 17 18 18 18 18 18 18 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 10 10 11 12 11 12 9 18 1 14 1 14 2 13 2 13 7 18 7 18 19 23 19 23 20 24 20 24 25 26 27 25 26 27 4 15 4 15 3 15 3 15 5 14 5 14 5 13 5 13 21 28 21 28 21 29 21 29 20 30 20 30 19 30 19 30 177.5515 43.8116 -132.8546 53.4606 1.8987 -171.786 176.1333 -4.3813 6.7397 -173.1934 -179.2807 0.7862 -4.8812 174.3647 -178.8613 0.3845 126.4112 -53.1275 -53.7958 126.6654 179.3682 -1.1342 -0.4249 179.0727 -179.1961 1.3936 0.596 -178.8143 169.2725 -70.571 50.3295 -11.2477 108.9087 -130.1908 -0.5981 178.7359 179.3359 -1.3301 -1.1129 178.2501 179.6194 -1.0175 -0.1066 179.8373 -179.4696 0.4744 -0.0511 -179.995 -179.3837 0.6723 -0.0292 179.8027 -179.5277 0.3043 -0.3138 179.9702 179.0938 -0.6221 0.3111 -179.9132 -179.5208 0.255 -0.1386 -179.9141 179.5765 -0.1991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 55083 LenC2= 8621 LenP2D= 27810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.31D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00682 0.00883 0.01221 0.01375 0.01524 0.01694 0.01815 0.01862 0.01947 0.01994 0.02020 0.02057 0.02066 0.02067 0.02071 0.02084 0.02088 0.02097 0.02105 0.02107 0.02117 0.02127 0.02128 0.04603 0.07086 0.07263 0.14765 0.15967 0.15996 0.16000 0.16001 0.16029 0.16070 0.16178 0.16280 0.20766 0.21979 0.22010 0.22844 0.23481 0.23831 0.24908 0.24999 0.25000 0.25000 0.25000 0.25014 0.25033 0.25100 0.26478 0.30194 0.32133 0.33502 0.33597 0.33929 0.34589 0.34866 0.34915 0.34953 0.35032 0.36192 0.37114 0.39050 0.40621 0.41003 0.41568 0.42094 0.42534 0.43379 0.43947 0.44712 0.45022 0.45366 0.45869 0.45914 0.47330 0.48420 0.52714 0.59412 0.60001 0.60111 0.60216 0.69077 RFO step: Lambda=-1.83003060D-07. 1 2 0.00081528 0.00000040 0.00000066 0.00000059 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.65759 2.62829 2.62630 2.62490 2.62623 2.61534 2.62888 1.94221 2.50973 2.69167 2.69048 2.81095 2.68849 2.69813 2.87417 2.64514 2.66599 2.65870 2.66270 2.66980 2.06939 2.65808 2.06719 2.07519 2.09556 2.09523 2.66863 2.07049 2.67823 2.07053 2.07031 2.11696 2.12918 2.03495 2.05880 2.04837 2.20889 2.02586 2.12832 2.09128 2.06355 2.01724 2.13929 2.12665 2.04497 2.08424 2.15398 2.13648 2.03854 2.10807 2.07862 2.08242 2.12212 2.09932 2.09955 2.08430 2.10677 2.10443 2.07198 2.10886 2.10682 2.06737 2.10796 2.06592 2.10930 1.95431 1.95035 1.93833 1.87596 1.86007 1.88046 2.10055 2.08686 2.09577 2.10228 2.08755 2.09334 2.08315 2.09955 2.10049 -3.12280 0.09068 -3.02387 0.13000 0.04954 -3.07977 -3.13114 0.01142 0.00707 -3.13465 3.13769 -0.00403 0.01335 3.13974 -3.11611 0.01028 2.96020 -0.18236 -0.17281 2.96782 -3.13685 -0.01328 -0.00371 3.11986 3.13860 -0.00267 0.00527 -3.13600 2.95201 -1.22548 0.87488 -0.18856 1.91715 -2.26568 0.00132 3.13720 -3.14014 -0.00426 -0.01490 3.11863 3.14107 -0.00858 -0.00547 3.13347 -3.13898 -0.00004 -0.00205 -3.14100 -3.13794 0.00630 -0.00121 3.13741 -3.12517 0.01345 -0.00194 3.13638 3.13933 -0.00554 0.00462 -3.13775 -3.13398 0.00683 -0.00306 3.13931 -3.14137 0.00100 0.00004 0.00002 -0.00003 -0.00002 -0.00001 0.00014 -0.00007 -0.00002 0.00010 0.00004 0.00003 0.00001 0.00000 0.00002 -0.00007 -0.00002 -0.00005 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00001 0.00006 -0.00003 0.00006 0.00001 -0.00007 -0.00006 0.00008 -0.00002 0.00005 -0.00004 -0.00001 -0.00003 -0.00002 0.00005 -0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00011 0.00008 0.00009 0.00010 0.00013 0.00027 -0.00018 -0.00011 0.00011 0.00002 0.00013 -0.00006 0.00001 0.00004 -0.00007 -0.00005 -0.00011 -0.00002 -0.00006 -0.00007 -0.00001 -0.00006 -0.00002 -0.00001 -0.00007 -0.00001 -0.00001 -0.00003 -0.00004 -0.00002 -0.00001 -0.00019 -0.00017 0.00033 -0.00010 0.00011 0.00005 -0.00016 -0.00012 0.00014 -0.00002 -0.00003 0.00006 -0.00003 -0.00011 0.00003 0.00008 -0.00012 0.00004 0.00008 0.00004 -0.00003 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00001 0.00004 0.00006 -0.00028 0.00004 0.00002 0.00013 0.00001 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00040 0.00099 0.00128 0.00057 0.00086 -0.00013 -0.00007 0.00028 0.00002 0.00002 -0.00024 0.00028 -0.00003 0.00056 0.00026 -0.00015 -0.00020 -0.00037 -0.00042 -0.00012 -0.00027 0.00010 -0.00005 0.00003 0.00002 -0.00018 -0.00019 0.00001 0.00013 0.00015 0.00006 0.00019 0.00020 -0.00002 -0.00017 0.00025 0.00010 -0.00030 -0.00044 -0.00001 -0.00015 -0.00013 -0.00014 0.00001 0.00000 -0.00013 -0.00013 0.00002 0.00002 0.00003 0.00007 0.00018 0.00022 0.00014 0.00010 0.00015 0.00011 -0.00008 -0.00003 -0.00012 -0.00007 0.00000 -0.00005 0.00003 -0.00002 0.00003 -0.00001 -0.00008 -0.00008 -0.00007 0.00014 -0.00011 0.00001 0.00008 0.00011 -0.00001 0.00006 0.00002 -0.00001 -0.00011 -0.00002 -0.00003 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00006 0.00007 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00008 0.00004 0.00015 -0.00014 0.00015 0.00006 -0.00020 -0.00003 0.00011 -0.00008 0.00008 -0.00020 0.00012 -0.00008 -0.00008 0.00017 -0.00008 0.00000 0.00008 -0.00007 0.00000 0.00007 -0.00003 0.00007 -0.00004 0.00002 0.00006 -0.00008 0.00006 -0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00002 -0.00008 0.00020 -0.00003 -0.00024 0.00012 0.00000 0.00005 -0.00005 0.00004 -0.00003 -0.00001 -0.00005 -0.00001 0.00006 0.00007 -0.00188 -0.00154 -0.00226 0.00031 -0.00041 0.00005 0.00001 -0.00094 -0.00052 -0.00030 0.00013 0.00013 0.00069 -0.00058 -0.00002 0.00053 0.00057 0.00043 0.00047 -0.00015 -0.00011 -0.00005 -0.00001 0.00013 0.00008 0.00003 -0.00001 0.00106 0.00098 0.00121 0.00101 0.00093 0.00116 0.00015 0.00035 -0.00029 -0.00009 0.00038 0.00041 -0.00015 -0.00012 0.00004 0.00019 0.00001 0.00016 0.00029 0.00014 0.00009 -0.00006 0.00003 0.00013 -0.00001 0.00010 0.00001 0.00010 0.00005 0.00015 0.00001 -0.00001 -0.00009 -0.00011 -0.00003 -0.00001 -0.00012 -0.00010 0.00014 0.00007 0.00001 0.00002 0.00007 0.00041 -0.00029 -0.00010 0.00019 0.00013 0.00012 0.00000 0.00003 0.00003 -0.00018 -0.00008 -0.00014 0.00001 -0.00006 -0.00005 -0.00002 -0.00006 -0.00002 0.00000 -0.00013 0.00005 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00027 -0.00013 0.00048 -0.00025 0.00026 0.00011 -0.00036 -0.00016 0.00026 -0.00010 0.00006 -0.00014 0.00009 -0.00020 -0.00006 0.00025 -0.00020 0.00004 0.00017 -0.00003 -0.00004 0.00006 -0.00001 0.00005 -0.00004 0.00002 0.00006 -0.00008 0.00005 -0.00005 0.00000 0.00003 -0.00004 0.00001 0.00006 -0.00002 -0.00008 0.00001 -0.00022 0.00025 0.00002 0.00008 -0.00010 0.00004 -0.00004 -0.00001 -0.00005 -0.00003 0.00008 0.00006 -0.00147 -0.00055 -0.00098 0.00088 0.00045 -0.00007 -0.00006 -0.00066 -0.00049 -0.00028 -0.00011 0.00041 0.00066 -0.00002 0.00023 0.00038 0.00037 0.00006 0.00005 -0.00027 -0.00038 0.00005 -0.00007 0.00016 0.00011 -0.00015 -0.00020 0.00106 0.00111 0.00135 0.00107 0.00112 0.00136 0.00013 0.00018 -0.00004 0.00001 0.00007 -0.00003 -0.00016 -0.00027 -0.00009 0.00005 0.00002 0.00016 0.00016 0.00002 0.00011 -0.00003 0.00006 0.00020 0.00017 0.00031 0.00014 0.00020 0.00020 0.00026 -0.00007 -0.00004 -0.00021 -0.00019 -0.00004 -0.00006 -0.00009 -0.00011 2.65773 2.62836 2.62631 2.62492 2.62630 2.61575 2.62860 1.94211 2.50992 2.69180 2.69060 2.81096 2.68853 2.69816 2.87399 2.64506 2.66585 2.65872 2.66264 2.66975 2.06938 2.65802 2.06718 2.07519 2.09544 2.09528 2.66861 2.07049 2.67820 2.07051 2.07029 2.11669 2.12905 2.03543 2.05855 2.04863 2.20900 2.02550 2.12816 2.09154 2.06345 2.01730 2.13914 2.12674 2.04477 2.08419 2.15423 2.13628 2.03858 2.10824 2.07859 2.08238 2.12218 2.09931 2.09960 2.08426 2.10679 2.10449 2.07190 2.10891 2.10677 2.06737 2.10800 2.06588 2.10931 1.95438 1.95033 1.93825 1.87597 1.85985 1.88071 2.10057 2.08694 2.09567 2.10233 2.08752 2.09334 2.08310 2.09952 2.10057 -3.12274 0.08921 -3.02442 0.12902 0.05042 -3.07932 -3.13122 0.01136 0.00641 -3.13514 3.13741 -0.00414 0.01375 3.14039 -3.11613 0.01051 2.96058 -0.18199 -0.17275 2.96786 -3.13712 -0.01367 -0.00366 3.11979 3.13876 -0.00257 0.00512 -3.13621 2.95307 -1.22437 0.87623 -0.18748 1.91827 -2.26432 0.00145 3.13739 -3.14018 -0.00424 -0.01482 3.11860 3.14091 -0.00885 -0.00556 3.13352 -3.13897 0.00012 -0.00190 -3.14098 -3.13783 0.00627 -0.00115 3.13761 -3.12500 0.01376 -0.00179 3.13658 3.13953 -0.00528 0.00455 -3.13779 -3.13419 0.00665 -0.00310 3.13925 -3.14146 0.00089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000025 0.004155 0.000815 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.360933e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 6 6 6 7 8 8 9 9 9 10 11 12 13 14 16 16 17 17 18 18 18 19 19 20 20 21 11 12 13 14 15 7 8 22 10 11 12 10 16 17 18 14 13 15 15 19 23 20 24 25 26 27 21 28 21 29 30 1.4063 1.3908 1.3898 1.389 1.3897 1.384 1.3911 1.0278 1.3281 1.4244 1.4237 1.4875 1.4227 1.4278 1.5209 1.3997 1.4108 1.4069 1.409 1.4128 1.0951 1.4066 1.0939 1.0981 1.1089 1.1087 1.4122 1.0957 1.4173 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 8 6 6 6 11 10 10 16 7 7 9 1 1 8 2 2 8 3 3 12 4 4 11 5 5 13 9 9 19 9 9 20 10 10 10 25 25 26 16 16 21 17 17 21 19 19 20 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 8 22 22 10 11 12 12 16 17 17 9 18 18 8 14 14 8 13 13 12 15 15 11 15 15 13 14 14 19 23 23 20 24 24 25 26 27 26 27 27 21 28 28 21 29 29 20 30 30 121.293 121.9929 116.5941 117.9606 117.3629 126.5602 116.0735 121.9436 119.8218 118.2328 115.5794 122.5722 121.8483 117.1681 119.4183 123.4137 122.4112 116.7996 120.7838 119.0962 119.3137 121.5884 120.282 120.2956 119.4216 120.709 120.5749 118.7159 120.8285 120.712 118.4517 120.7774 118.3685 120.8541 111.9738 111.747 111.0581 107.4845 106.5741 107.7422 120.3528 119.568 120.079 120.452 119.608 119.9397 119.3554 120.2955 120.3491 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 22 7 7 22 22 6 6 6 6 12 12 6 6 11 11 16 16 17 17 10 10 17 17 10 10 16 16 7 7 7 9 9 9 1 1 8 8 2 2 8 8 3 3 12 12 4 4 11 11 9 9 23 23 9 9 24 24 16 16 28 28 17 17 29 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 7 7 8 8 8 8 10 10 11 11 11 11 12 12 12 12 10 10 10 10 16 16 16 16 17 17 17 17 18 18 18 18 18 18 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 10 10 11 12 11 12 9 18 1 14 1 14 2 13 2 13 7 18 7 18 19 23 19 23 20 24 20 24 25 26 27 25 26 27 4 15 4 15 3 15 3 15 5 14 5 14 5 13 5 13 21 28 21 28 21 29 21 29 20 30 20 30 19 30 19 -178.9231 5.1958 -173.255 7.4483 2.8387 -176.458 -179.4013 0.6544 0.4052 -179.602 179.7763 -0.231 0.7647 179.8937 -178.5398 0.5891 169.6069 -10.4484 -9.9014 170.0433 -179.7281 -0.761 -0.2123 178.7548 179.8284 -0.1532 0.302 -179.6797 169.1374 -70.2146 50.1269 -10.8034 109.8446 -129.814 0.0756 179.7486 -179.917 -0.244 -0.8536 178.6843 179.9703 -0.4918 -0.3136 179.5346 -179.8505 -0.0023 -0.1177 -179.9661 -179.7907 0.3609 -0.0691 179.7605 -179.0591 0.7705 -0.111 179.7014 179.8702 -0.3174 0.2647 -179.7798 -179.5641 0.3915 -0.1753 179.8692 -179.9871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 291.1552159999998 AuxInfo=1/0/N:18,21,19,20,16,17,10,9,15,13,14,12,11,8,5,3,4,2,1,7,6/E:(3,4)(5,6)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2/rA:30FFFFFNN2C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s6;s6;;s7s9;s1s8;s2s8;s3s12;s4s11;s5s13s14;s9;s9;s10;s16;s17;s19s20;s6;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.756475 0.000000 5.444015 2.679258 0.000000 2.691241 5.452043 4.724891 0.000000 4.712564 4.706567 2.732867 2.739169 0.000000 2.828620 2.848134 4.846751 4.844949 5.610603 0.000000 3.933627 2.806029 5.153601 5.862463 6.338556 1.392471 0.000000 2.376257 2.386038 3.663148 3.667664 4.182594 1.432471 2.349973 0.000000 6.117356 4.475363 6.976436 8.149794 8.508640 3.675261 2.369133 4.705000 0.000000 4.830150 3.885543 6.384303 7.016849 7.635750 2.338943 1.304905 3.571639 1.488836 0.000000 1.332325 3.639425 4.112137 2.361608 3.639838 2.485876 3.542978 1.416040 5.870255 4.679962 0.000000 3.636276 1.327179 2.361538 4.125951 3.647769 2.486438 2.931934 1.416793 5.045109 4.193960 2.410656 0.000000 4.115988 2.337573 1.328058 3.632371 2.369252 3.771958 4.286929 2.459275 6.360021 5.569849 2.784097 1.402712 0.000000 2.344598 4.124499 3.629708 1.327610 2.368321 3.774148 4.733562 2.465495 7.041526 5.950217 1.400295 2.798399 2.417267 0.000000 3.626825 3.625890 2.361211 2.364857 1.327379 4.283709 5.039009 2.855217 7.256847 6.329470 2.426119 2.436141 1.402015 1.401340 0.000000 6.840488 5.796071 8.197936 8.997958 9.568199 4.720566 3.485172 5.776768 1.404053 2.501733 6.787395 6.255266 7.533865 7.991338 8.324645 0.000000 6.881306 4.145937 6.610767 8.609439 8.521980 4.281919 2.966270 5.078479 1.402589 2.506607 6.381864 5.025977 6.254081 7.397702 7.347198 2.432306 0.000000 5.079513 5.009300 7.484532 7.544023 8.513230 2.910132 2.510655 4.331195 2.547922 1.497991 5.239674 5.192348 6.568712 6.607285 7.185980 3.087159 3.667625 0.000000 8.127508 6.651750 8.983829 10.157869 10.530409 5.985320 4.670613 6.942866 2.422054 3.783100 7.993881 7.249031 8.466081 9.123790 9.338688 1.396524 2.800806 4.411215 0.000000 8.164349 5.284815 7.572305 9.819773 9.596738 5.649236 4.301018 6.378546 2.422338 3.787645 7.656673 6.226405 7.358020 8.613655 8.485523 2.801182 1.398118 4.834138 2.422832 0.000000 8.719204 6.438038 8.708126 10.534272 10.546529 6.376741 5.001104 7.203852 2.796789 4.285569 8.379776 7.239365 8.391416 9.405394 9.413796 2.423931 2.423663 5.136146 1.399608 1.397925 0.000000 2.427014 3.868106 5.699565 4.853478 6.094801 1.033044 2.066038 2.078100 4.065895 2.623896 2.605414 3.365530 4.528994 3.996546 4.789074 4.894275 4.920642 2.719401 6.244818 6.267317 6.832353 0.000000 6.577925 6.325160 8.672639 8.894587 9.771708 4.771621 3.728473 5.893552 2.166530 2.712327 6.736533 6.592990 7.871252 8.001145 8.509717 1.088306 3.419238 2.901231 2.157987 3.889452 3.410042 4.714849 0.000000 6.646229 3.290571 5.779289 8.175867 7.858960 3.962764 2.814428 4.604939 2.164126 2.716509 5.984131 4.333177 5.526454 6.905990 6.716674 3.419873 1.091038 3.919275 3.891752 2.164864 3.414107 4.757338 4.319354 0.000000 6.166845 5.806156 8.375589 8.641236 9.552646 3.968700 3.390498 5.379943 2.618885 2.167496 6.332051 6.143399 7.537249 7.693029 8.227416 2.846595 3.692853 1.100440 4.006489 4.643385 4.772341 3.819143 2.674191 4.120024 0.000000 4.692236 5.600691 7.895108 7.299642 8.595670 3.115436 2.944595 4.470715 3.217562 2.162116 5.116246 5.546931 6.856138 6.513809 7.279208 3.444496 4.491629 1.098485 4.810737 5.606234 5.738322 2.588627 2.918537 4.821495 1.767135 0.000000 4.997427 4.880968 7.316711 7.395080 8.333586 2.811323 2.827017 4.216290 3.348102 2.159254 5.118592 5.052618 6.407342 6.456713 7.018662 4.094802 4.221049 1.101314 5.370279 5.467061 5.950026 2.615173 3.993238 4.217391 1.761043 1.778883 0.000000 8.806828 7.680252 9.964522 10.894341 11.399723 6.845912 5.577821 7.819508 3.409413 4.656432 8.782657 8.208245 9.409448 9.926762 10.214224 2.156487 3.889645 5.105231 1.088856 3.408936 2.159962 6.999735 2.483788 4.980563 4.611706 5.344691 6.115822 0.000000 8.865623 5.472939 7.596941 10.326851 9.823855 6.315947 5.020038 6.910386 3.409006 4.661620 8.229440 6.545905 7.571954 9.078633 8.789866 3.890415 2.157042 5.744489 3.410423 1.089239 2.160119 7.033688 4.978672 2.490035 5.572217 6.579016 6.264626 4.308963 0.000000 9.761622 7.350294 9.521138 11.513415 11.427847 7.447722 6.066028 8.229124 3.885584 5.374354 9.401145 8.194074 9.291182 10.384588 10.337476 3.409400 3.409932 6.192675 2.160193 2.159437 1.088796 7.915217 4.307581 4.313312 5.761600 6.778153 7.003402 2.486695 2.488463 0.000000 0.6082677 0.1401460 0.1216275 -14.07494 -14.03637 -10.02643 -10.02611 -10.02567 -10.02433 -10.02303 -9.99051 -9.95332 -9.91883 -9.91291 -9.90951 -9.90858 -9.90734 -9.90648 -9.90557 -1.18864 -1.18247 -1.17508 -1.16758 -1.16096 -0.95273 -0.84387 -0.80814 -0.78142 -0.72347 -0.72173 -0.68988 -0.68280 -0.67170 -0.62012 -0.61752 -0.58053 -0.56125 -0.55291 -0.54832 -0.53072 -0.52602 -0.50481 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-1598.8536 -1454.8348 -335.9892 -22.2763 21.9869 -8.0136 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 0 291.1552159999998 AuxInfo=1/0/N:18,21,19,20,16,17,10,9,15,13,14,12,11,8,5,3,4,2,1,7,6/E:(3,4)(5,6)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2/rA:30FFFFFNN2C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s6;s6;;s7s9;s1s8;s2s8;s3s12;s4s11;s5s13s14;s9;s9;s10;s16;s17;s19s20;s6;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.878787 0.000000 5.568740 2.713884 0.000000 2.791061 5.600350 4.839997 0.000000 4.853705 4.815692 2.797119 2.816668 0.000000 2.705972 2.998449 4.927303 4.820897 5.653149 0.000000 4.082282 2.772398 5.248879 6.100282 6.548884 1.383978 0.000000 2.415759 2.466611 3.723886 3.745041 4.266263 1.391146 2.418833 0.000000 6.251361 4.515868 7.212088 8.464566 8.855175 3.665369 2.383772 4.802104 0.000000 4.801775 4.018193 6.566462 7.136547 7.827603 2.324395 1.328091 3.609234 1.487491 0.000000 1.406337 3.719217 4.162428 2.418588 3.700766 2.405331 3.689674 1.424370 6.048153 4.726324 0.000000 3.694500 1.390832 2.414261 4.212040 3.728045 2.514341 2.962190 1.423740 5.164591 4.285699 2.416301 0.000000 4.178994 2.386228 1.389779 3.698776 2.430605 3.778025 4.367818 2.464412 6.562240 5.689543 2.772670 1.410782 0.000000 2.422988 4.211374 3.692166 1.389037 2.430824 3.716650 4.898124 2.486757 7.280974 6.031931 1.399746 2.823115 2.422767 0.000000 3.709057 3.694871 2.413615 2.426825 1.389742 4.263691 5.180575 2.876544 7.510750 6.447358 2.425364 2.459501 1.406926 1.409038 0.000000 7.279643 5.934194 8.628452 9.665102 10.223241 4.859957 3.695124 6.095733 1.422690 2.544802 7.256936 6.559922 7.961626 8.545837 8.865757 0.000000 6.861464 3.966320 6.645598 8.732960 8.661175 4.159958 2.779219 4.990546 1.427788 2.522613 6.370177 4.947189 6.258615 7.439578 7.398484 2.446316 0.000000 4.579819 5.247921 7.598585 7.229222 8.429165 2.796475 2.500409 4.184482 2.629357 1.520947 4.946899 5.206462 6.543868 6.339891 7.043058 3.052441 3.918765 0.000000 8.619658 6.721929 9.418575 10.910989 11.252260 6.110088 4.844062 7.259771 2.465797 3.838534 8.497482 7.540963 8.911897 9.735354 9.928811 1.412799 2.822490 4.462683 0.000000 8.264301 5.068113 7.642506 10.090310 9.852144 5.564684 4.183053 6.356146 2.464227 3.818561 7.749500 6.186665 7.427753 8.776373 8.640993 2.820926 1.406595 5.088549 2.442367 0.000000 9.061229 6.365888 8.990583 11.110468 11.093920 6.412301 5.047363 7.379314 2.855494 4.342813 8.720930 7.390083 8.686733 9.846048 9.837768 2.450839 2.451082 5.318055 1.412178 1.417256 0.000000 2.255243 4.015732 5.774694 4.802741 6.123611 1.027773 2.116352 2.066819 4.045184 2.570578 2.530256 3.396579 4.529810 3.929286 4.760628 5.037489 4.811938 2.431858 6.385470 6.203622 6.887989 0.000000 7.193710 6.594707 9.240296 9.745978 10.594411 5.033648 4.081445 6.366454 2.194221 2.787533 7.381990 7.036765 8.442780 8.732024 9.214030 1.095077 3.449436 2.708995 2.160867 3.915599 3.430864 4.986691 0.000000 6.374670 2.927095 5.580494 7.986283 7.693210 3.704160 2.415642 4.278967 2.172427 2.707225 5.697486 4.016594 5.270500 6.648429 6.474221 3.431890 1.093911 4.214429 3.916325 2.180228 3.447218 4.525100 4.349744 0.000000 5.613122 6.133418 8.584381 8.295786 9.506716 3.867606 3.396196 5.256046 2.736151 2.183833 6.032197 6.218827 7.578786 7.425151 8.119816 2.634210 4.133871 1.098141 3.974765 5.087901 5.033374 3.512652 1.998849 4.665413 0.000000 4.292822 5.602333 7.789681 6.992455 8.392372 2.946229 2.922101 4.257110 3.304790 2.189248 4.827397 5.394425 6.661807 6.212836 7.027173 3.644749 4.572847 1.108924 5.034066 5.735987 5.936362 2.393388 3.179470 4.831206 1.779710 0.000000 4.091690 5.310619 7.480579 6.745430 8.095148 2.688417 2.788923 3.976661 3.413843 2.180471 4.566169 5.097603 6.358339 5.940544 6.732152 3.949235 4.563717 1.108745 5.327174 5.791119 6.118483 2.141494 3.627873 4.696893 1.769141 1.791196 0.000000 9.437734 7.803330 10.500868 11.826136 12.283008 7.024930 5.816627 8.230157 3.453273 4.716202 9.418401 8.584598 9.964866 10.691164 10.946859 2.173512 3.918122 5.092012 1.095658 3.438301 2.178456 7.200273 2.475226 5.011924 4.421190 5.593413 5.962763 0.000000 8.858171 5.121314 7.509883 10.453629 9.918226 6.169597 4.821593 6.774531 3.453099 4.689977 8.194438 6.376532 7.496821 9.098768 8.794861 3.916591 2.168383 6.049450 3.436582 1.095675 2.181545 6.915195 5.011267 2.508985 6.125209 6.692308 6.690181 4.346416 0.000000 10.146204 7.251084 9.809108 12.151043 12.022648 7.487884 6.115531 8.416059 3.951049 5.438353 9.774024 8.346501 9.603167 10.868894 10.798309 3.444325 3.443704 6.388064 2.180692 2.185842 1.095559 7.981149 4.332289 4.354327 6.042190 6.993126 7.186788 2.513988 2.517647 0.000000 0.6595225 0.1340983 0.1117422 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= 217 217 217 217 217 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 55083 LenC2= 8534 LenP2D= 27564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.21D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 217 217 217 217 217 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1146.01818476937 -1146.07474074870 -0.056555979331 -1146.18381321272 -0.109072464019 -1146.19392146285 -0.010108250131 -1146.20882109806 -0.014899635206 -1146.21115688311 -0.002335785052 -1146.21124441426 -0.000087531156 -1146.21125121976 -0.000006805500 -1146.21122959865 0.000021621112 -1146.21122945632 0.000000142335 -1146.21122995354 -0.000000497222 -1146.21123003589 -0.000000082350 -1146.21123006001 -0.000000024116 -1146.21123006103 -0.000000001030 -1146.21123006109 -0.000000000056 -1146.21123006108 0.000000000009 -1146.21123006 16 1.142251686097e+03 -5.910994325321e+03 2.014176969704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29389377e+00 -1.20008037e+00 1.88839285e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 9 9 9 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.007391122 -0.054110218 -0.016511683 -0.036635761 0.024598204 0.027367232 0.005186552 0.049836303 0.015715330 0.040146824 -0.024772748 -0.025427905 0.044948788 0.025764919 -0.008925359 0.019264379 -0.004329420 -0.015193736 -0.007777908 0.020624357 0.003695854 -0.000219033 -0.007392915 0.007256781 0.012806133 -0.005814856 0.000833255 -0.010620484 0.001961471 -0.003459202 -0.001486412 0.045560647 0.018753475 0.025694584 -0.024544141 -0.022648408 -0.004721388 -0.041616076 -0.014372720 -0.032914408 0.021298465 0.020926755 -0.037502178 -0.022020435 0.007435646 -0.002387896 -0.005222905 0.000234202 0.005704491 0.006246764 0.003846962 -0.000719968 -0.010234100 0.006358457 -0.007575035 -0.004166399 -0.006786037 0.000227003 0.009335464 0.004595410 -0.009290103 0.005588891 -0.002832289 0.002567878 -0.001512501 0.005633184 0.000630085 -0.004939302 -0.001996988 0.002591701 -0.000382706 0.001146772 -0.000743088 0.002298351 -0.001907260 0.002921056 -0.006406047 -0.003518727 0.005231752 -0.000661186 0.002052693 -0.003282068 -0.001494179 -0.003150011 -0.000716738 0.003964285 0.001849182 -0.003937636 0.002542012 -0.000970867 0.054110218 0.017273404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1146.24055384953 -1146.24060421927 -0.000050369746 -1146.24060307661 0.000001142664 -1146.24065793764 -0.000054861026 -1146.24065723344 0.000000704198 -1146.24065830789 -0.000001074447 -1146.24065841848 -0.000000110595 -1146.24065842276 -0.000000004274 -1146.24065842334 -0.000000000579 -1146.24065842339 -0.000000000055 -1146.24065842340 -0.000000000008 -1146.24065842 11 1.141072195346e+03 -5.865759425360e+03 1.992207907888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.323690 -24.316619 -24.312466 -24.311885 -24.304008 -14.091128 -14.049905 -10.038756 -10.035356 -10.034231 -10.032519 -10.032435 -10.011030 -9.965178 -9.929413 -9.925078 -9.917061 -9.914736 -9.913936 -9.911698 -9.907557 -1.157945 -1.151746 -1.146233 -1.138932 -1.132149 -0.964993 -0.855888 -0.815178 -0.780448 -0.731374 -0.727822 -0.695451 -0.681954 -0.675338 -0.622110 -0.619510 -0.586278 -0.563142 -0.550868 -0.541514 -0.524725 -0.520306 -0.503385 -0.494016 -0.482333 -0.470949 -0.469548 -0.460141 -0.451438 -0.433275 -0.428428 -0.415122 -0.414494 -0.404243 -0.400966 -0.395744 -0.393675 -0.382631 -0.378453 -0.375316 -0.371465 -0.363779 -0.360710 -0.356917 -0.342402 -0.338143 -0.318323 -0.315949 -0.306499 -0.280261 -0.248793 -0.245544 -0.242789 -0.233223 -0.195117 -0.091450 -0.073523 -0.072451 -0.054433 -0.043614 -0.004892 -0.000806 0.015226 0.047133 0.071443 0.081542 0.087261 0.089445 0.097335 0.105102 0.115736 0.123048 0.131685 0.132755 0.138443 0.150347 0.167449 0.173833 0.189838 0.207392 0.209938 0.215520 0.218616 0.220908 0.224017 0.231275 0.232927 0.246475 0.254210 0.273101 0.275160 0.290434 0.295761 0.297274 0.310820 0.314679 0.320173 0.328503 0.337233 0.337539 0.343430 0.345644 0.354621 0.358520 0.360423 0.363333 0.366790 0.367897 0.376906 0.385222 0.387103 0.392058 0.397738 0.401713 0.411302 0.418950 0.429298 0.435955 0.445577 0.466921 0.478795 0.482451 0.491569 0.503724 0.513397 0.517614 0.524950 0.542380 0.564340 0.578162 0.586890 0.598425 0.621868 0.623175 0.652005 0.659170 0.686145 0.707491 0.726963 0.755240 0.787297 0.790938 0.803565 0.819989 0.844264 0.857178 0.859872 0.874864 0.893521 0.904251 0.923917 0.924699 0.930694 0.935212 0.958871 0.972638 0.980808 0.991479 1.011969 1.015491 1.035220 1.038581 1.060477 1.068242 1.082624 1.089588 1.095932 1.110075 1.117803 1.122682 1.139441 1.163630 1.182378 1.202474 1.258593 1.320632 1.358927 1.392102 1.424355 1.481531 1.524806 1.817536 1.881825 1.923302 1.957913 2.000256 22.132486 22.300557 22.449735 22.472648 22.504124 22.549880 22.561595 22.564570 22.584728 22.612075 22.674622 22.679180 22.697656 22.771253 31.456402 31.536907 52.906058 52.941233 52.960998 52.975900 52.993996 37.167809 37.167482 37.167529 37.167487 37.167299 22.045459 22.045785 15.955950 15.955931 15.955656 15.956294 15.956492 15.955026 15.955518 15.954735 15.955338 15.954678 15.955689 15.956202 15.955683 15.954378 3.551964 3.586590 3.677869 3.741637 3.770938 2.018515 1.792758 1.831482 1.570556 2.188433 1.880530 1.735521 1.628884 1.551113 1.959662 2.038616 1.817909 1.646801 1.568027 2.197152 2.436436 2.047220 2.353614 2.759563 2.088256 1.994740 1.660221 2.279791 1.551374 2.349601 1.891830 1.446021 1.596008 1.172818 2.943065 1.500221 2.881217 2.787021 1.652100 1.911356 3.210944 3.098989 1.448544 3.027442 2.989269 1.110641 2.045958 1.480687 1.400431 1.732600 2.231533 1.983471 1.529052 1.152296 1.730382 1.713677 2.498791 2.558452 1.962619 1.398351 1.709586 2.786623 2.425828 2.034815 2.454276 3.092512 1.855736 2.136671 1.504106 1.873665 1.924560 1.801167 1.390878 1.449167 1.490546 1.370237 1.897462 1.535047 1.583072 1.588297 1.685565 1.523708 1.352744 1.598232 1.340923 1.533987 1.403844 1.559313 1.673515 1.466166 1.355002 1.514553 1.488629 1.359392 1.410525 2.312054 1.415017 1.749236 1.783001 2.085899 2.294349 2.336405 2.368537 2.743031 1.786681 1.485362 1.715252 1.497178 1.852333 1.649297 2.077248 1.750758 1.904923 2.172165 1.816035 1.711790 1.656421 2.511383 2.025480 2.062820 1.968517 1.962810 2.138410 1.597516 2.942943 2.835180 3.270677 2.720368 2.086881 2.150865 2.372987 2.424895 2.795323 2.384119 2.130078 2.003394 2.075720 2.333875 2.602036 2.640511 3.172739 2.891041 2.752433 2.844161 3.334257 2.915208 3.078354 2.775148 3.292019 2.970444 3.341841 3.049747 2.954201 2.924430 2.957383 2.918413 3.028025 2.943323 2.992497 3.085710 2.825053 2.776910 3.054503 3.067958 2.675383 2.748821 3.156096 3.125913 2.971705 2.921579 2.931196 3.103143 2.920065 2.723105 2.745745 2.892010 2.765741 4.100118 3.744892 2.928309 4.046478 6.241718 6.397037 6.424915 6.452071 6.495078 57.409018 57.412342 57.404542 57.407906 57.414963 57.406007 57.395144 57.395836 57.402776 57.392993 57.393994 57.388696 57.385316 57.380078 80.089333 80.047389 135.440116 135.436993 135.434321 135.431692 135.428899 1.141072195346D+03 PT2534.900S 2018-04-18T12:10:44.000+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 30 F F F F F N N C C C C C C C C C C C C C C H H H H H H H H H -0.145940 -0.121844 -0.131673 -0.132590 -0.127044 -0.403478 -0.003717 0.262490 0.359183 -0.014078 0.064144 0.139636 0.081591 0.117398 0.073502 -0.392431 -0.387631 -0.806685 -0.226533 -0.219945 -0.238046 0.299036 0.237227 0.261464 0.267432 0.236394 0.253330 0.231192 0.233601 0.234015 0.00000 -14.09113 -14.04990 -10.03876 -10.03536 -10.03423 -10.03252 -10.03244 -10.01103 -9.96518 -9.92941 -9.92508 -9.91706 -9.91474 -9.91394 -9.91170 -9.90756 -1.15794 -1.15175 -1.14623 -1.13893 -1.13215 -0.96499 -0.85589 -0.81518 -0.78045 -0.73137 -0.72782 -0.69545 -0.68195 -0.67534 -0.62211 -0.61951 -0.58628 -0.56314 -0.55087 -0.54151 -0.52473 -0.52031 -0.50339 -0.49402 -0.48233 -0.47095 -0.46955 -0.46014 -0.45144 -0.43327 -0.42843 -0.41512 -0.41449 -0.40424 -0.40097 -0.39574 -0.39368 -0.38263 -0.37845 -0.37532 -0.37147 -0.36378 -0.36071 -0.35692 -0.34240 -0.33814 -0.31832 -0.31595 -0.30650 -0.28026 -0.24879 -0.24554 -0.24279 -0.23322 -0.19512 -0.09145 -0.07352 -0.07245 -0.05443 -0.04361 -0.00489 -0.00081 0.01523 0.04713 0.07144 0.08154 0.08726 0.08944 0.09733 0.10510 0.11574 0.12305 0.13169 0.13276 0.13844 0.15035 0.16745 0.17383 0.18984 0.20739 0.20994 0.21552 0.21862 0.22091 0.22402 0.23128 0.23293 0.24648 0.25421 0.27310 0.27516 0.29043 0.29576 0.29727 0.31082 0.31468 0.32017 0.32850 0.33723 0.33754 0.34343 0.34564 0.35462 0.35852 0.36042 0.36333 0.36679 0.36790 0.37691 0.38522 0.38710 0.39206 0.39774 0.40171 0.41130 0.41895 0.42930 0.43595 0.44558 0.46692 0.47879 0.48245 0.49157 0.50372 0.51340 0.51761 0.52495 0.54238 0.56434 0.57816 0.58689 0.59842 0.62187 0.62318 0.65200 0.65917 0.68614 0.70749 0.72696 0.75524 0.78730 0.79094 0.80356 0.81999 0.84426 0.85718 0.85987 0.87486 0.89352 0.90425 0.92392 0.92470 0.93069 0.93521 0.95887 0.97264 0.98081 0.99148 1.01197 1.01549 1.03522 1.03858 1.06048 1.06824 1.08262 1.08959 1.09593 1.11007 1.11780 1.12268 1.13944 1.16363 1.18238 1.20247 1.25859 1.32063 1.35893 1.39210 1.42435 1.48153 1.52481 1.81754 1.88182 1.92330 1.95791 2.00026 22.13249 22.30056 22.44973 22.47265 22.50412 22.54988 22.56159 22.56457 22.58473 22.61208 22.67462 22.67918 22.69766 22.77125 31.45640 31.53691 52.90606 52.94123 52.96100 52.97590 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13099 0.86131 1.02686 0.92258 1.41843 1.09032 1.40421 0.48772 0.33877 0.49996 1.13101 0.86127 1.03025 0.91903 1.22517 1.28965 1.39603 0.38727 0.41478 0.49125 1.13101 0.86127 1.03061 0.91788 1.43127 1.08051 1.39897 0.47991 0.32587 0.49293 1.13101 0.86127 1.03055 0.91813 1.19977 1.30982 1.40140 0.37741 0.42733 0.49297 1.13101 0.86128 1.03047 0.91814 1.13368 1.36980 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1.17415 0.81433 0.72012 0.72564 0.94637 0.87555 0.92397 0.27239 0.14914 0.20469 1.17441 0.81413 0.75497 0.52295 0.93000 0.91563 0.75990 0.12649 0.00119 0.24251 1.17442 0.81413 0.75493 0.52896 0.91136 0.93962 0.75379 -0.04867 0.15693 0.24240 1.17443 0.81416 0.75729 0.52672 0.93057 0.91609 0.75153 0.09700 0.03137 0.23534 0.48847 0.17721 0.51836 0.27069 0.51096 0.20323 0.51024 0.23237 0.50381 0.24714 0.50576 0.25998 0.51602 0.25717 0.51564 0.25385 0.51555 0.25298 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 F F F F F N N C C C C C C C C C C C C C C H H H H H H H H H -0.181138 -0.145691 -0.150220 -0.149666 -0.145691 -0.449998 -0.020275 0.296866 0.324004 0.082545 0.033306 0.125491 0.139338 0.145125 0.070248 -0.370891 -0.353014 -0.806363 -0.242186 -0.227846 -0.234505 0.334320 0.210947 0.285814 0.257392 0.249050 0.234259 0.226805 0.230507 0.231468 0.00000 -1.60941386e+00 -1.33057868e+00 -3.84429703e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0907 -3.3820 -0.0977 5.3086 -123.2883 -114.9305 -119.7959 2.1451 1.3009 -0.2854 -3.9501 4.4077 -0.4577 2.1451 1.3009 -0.2854 -146.4551 -7.0483 -11.5204 -45.6393 3.2025 -11.3263 41.5634 1.5449 -4.5956 -8.9886 -8817.1593 -1706.4933 -147.6519 -116.5235 29.3059 -84.3927 -66.6378 -52.6196 -62.5989 -1748.0989 -1593.7970 -308.9437 -12.3858 -21.5217 -9.3211 0 -1146.2406584 4.807E-9 5.016E-5 -2.9367736,3.277038,-0.3402644,1.5948579,0.9671675,-0.2122221 C01 [X(C14H9F5N2)] -1.6094139 -1.3305787 -0.038443 @ -0.000010719 -0.000037453 0.000004404 -0.000023698 -0.000007880 0.000005777 -0.000001078 -0.000029541 -0.000003942 -0.000023842 0.000005527 0.000002146 -0.000005505 -0.000002194 -0.000003162 0.000211863 -0.000093723 -0.000057559 -0.000004605 0.000125621 0.000005448 -0.000208286 -0.000084984 0.000021553 0.000044347 0.000017655 -0.000014793 -0.000116741 -0.000127249 -0.000001335 0.000092952 0.000106715 -0.000009327 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AuxInfo=1/0/N:18,21,19,20,16,17,10,9,15,13,14,12,11,8,5,3,4,2,1,7,6/E:(3,4)(5,6)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2/rA:30FFFFFNN2C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s6;s6;;s7s9;s1s8;s2s8;s3s12;s4s11;s5s13s14;s9;s9;s10;s16;s17;s19s20;s6;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000297542 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H9F5N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.1552159999998 0 1 AuxInfo=1/0/N:18,21,19,20,16,17,10,9,15,13,14,12,11,8,5,3,4,2,1,7,6/E:(3,4)(5,6)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2/rA:30FFFFFNN2C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s6;s6;;s7s9;s1s8;s2s8;s3s12;s4s11;s5s13s14;s9;s9;s10;s16;s17;s19s20;s6;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21192.inp" -scrdir="/scratch/" chk=000297542-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 000297542 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 19 19 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000239 0.000059 0.117546 0.030162 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.725918e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1586.2387017411 228 540 228 76 76 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 30 30 30 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 0 291.1552159999998 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3.728044 2.514342 2.962191 1.423740 5.164591 4.285700 2.416300 0.000000 4.178994 2.386228 1.389778 3.698777 2.430605 3.778025 4.367818 2.464412 6.562240 5.689543 2.772670 1.410781 0.000000 2.422989 4.211375 3.692165 1.389037 2.430823 3.716651 4.898124 2.486758 7.280974 6.031931 1.399747 2.823115 2.422767 0.000000 3.709058 3.694871 2.413614 2.426826 1.389741 4.263691 5.180576 2.876544 7.510750 6.447358 2.425364 2.459501 1.406926 1.409039 0.000000 7.279643 5.934194 8.628452 9.665102 10.223240 4.859957 3.695124 6.095734 1.422690 2.544802 7.256936 6.559923 7.961626 8.545838 8.865757 0.000000 6.861464 3.966320 6.645599 8.732960 8.661174 4.159957 2.779219 4.990546 1.427788 2.522613 6.370176 4.947190 6.258615 7.439578 7.398484 2.446316 0.000000 4.579818 5.247920 7.598584 7.229222 8.429164 2.796475 2.500409 4.184482 2.629357 1.520947 4.946899 5.206463 6.543868 6.339891 7.043058 3.052441 3.918765 0.000000 8.619658 6.721929 9.418575 10.910989 11.252260 6.110088 4.844062 7.259770 2.465797 3.838534 8.497481 7.540963 8.911896 9.735354 9.928811 1.412799 2.822489 4.462683 0.000000 8.264300 5.068112 7.642505 10.090309 9.852143 5.564684 4.183052 6.356145 2.464227 3.818561 7.749499 6.186665 7.427752 8.776373 8.640992 2.820925 1.406594 5.088548 2.442367 0.000000 9.061229 6.365887 8.990582 11.110468 11.093919 6.412300 5.047363 7.379314 2.855494 4.342813 8.720929 7.390083 8.686733 9.846048 9.837768 2.450839 2.451082 5.318055 1.412179 1.417256 0.000000 2.255243 4.015732 5.774694 4.802742 6.123611 1.027774 2.116353 2.066820 4.045183 2.570578 2.530256 3.396580 4.529811 3.929287 4.760629 5.037489 4.811938 2.431858 6.385470 6.203622 6.887989 0.000000 7.193710 6.594707 9.240296 9.745978 10.594411 5.033648 4.081446 6.366454 2.194221 2.787533 7.381990 7.036766 8.442780 8.732025 9.214030 1.095077 3.449436 2.708996 2.160867 3.915599 3.430864 4.986691 0.000000 6.374670 2.927095 5.580494 7.986283 7.693210 3.704159 2.415641 4.278966 2.172426 2.707225 5.697486 4.016595 5.270500 6.648429 6.474222 3.431890 1.093911 4.214429 3.916324 2.180227 3.447217 4.525100 4.349744 0.000000 5.613122 6.133417 8.584380 8.295785 9.506715 3.867605 3.396196 5.256046 2.736150 2.183833 6.032196 6.218828 7.578785 7.425151 8.119815 2.634210 4.133871 1.098140 3.974765 5.087901 5.033375 3.512651 1.998850 4.665413 0.000000 4.292822 5.602332 7.789681 6.992456 8.392372 2.946228 2.922101 4.257110 3.304789 2.189247 4.827397 5.394425 6.661806 6.212837 7.027173 3.644749 4.572846 1.108923 5.034065 5.735986 5.936361 2.393388 3.179470 4.831205 1.779709 0.000000 4.091690 5.310619 7.480579 6.745431 8.095149 2.688417 2.788924 3.976662 3.413843 2.180471 4.566169 5.097604 6.358339 5.940545 6.732153 3.949235 4.563717 1.108745 5.327174 5.791119 6.118483 2.141494 3.627873 4.696893 1.769140 1.791195 0.000000 9.437734 7.803330 10.500868 11.826136 12.283008 7.024930 5.816628 8.230157 3.453274 4.716203 9.418401 8.584599 9.964866 10.691165 10.946860 2.173512 3.918121 5.092012 1.095658 3.438301 2.178456 7.200273 2.475226 5.011924 4.421190 5.593413 5.962764 0.000000 8.858171 5.121314 7.509883 10.453629 9.918225 6.169597 4.821593 6.774531 3.453099 4.689978 8.194437 6.376532 7.496820 9.098768 8.794861 3.916591 2.168383 6.049450 3.436582 1.095675 2.181544 6.915195 5.011267 2.508985 6.125209 6.692308 6.690182 4.346416 0.000000 10.146204 7.251084 9.809108 12.151043 12.022648 7.487884 6.115531 8.416059 3.951050 5.438354 9.774024 8.346502 9.603167 10.868894 10.798309 3.444325 3.443704 6.388064 2.180692 2.185843 1.095559 7.981148 4.332289 4.354328 6.042191 6.993125 7.186788 2.513988 2.517648 0.000000 C14H9F5N2 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 0 291.1552159999998 AuxInfo=1/0/N:18,21,19,20,16,17,10,9,15,13,14,12,11,8,5,3,4,2,1,7,6/E:(3,4)(5,6)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2/rA:30FFFFFNN2C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s6;s6;;s7s9;s1s8;s2s8;s3s12;s4s11;s5s13s14;s9;s9;s10;s16;s17;s19s20;s6;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6595225 0.1340983 0.1117422 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 55083 LenC2= 8534 LenP2D= 27564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.21D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 217 217 217 217 217 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1146.03243260747 -1145.47650447430 0.555928133178 -1146.17098954002 -0.694485065720 -1146.23386467738 -0.062875137366 -1146.23527296046 -0.001408283079 -1146.23976164161 -0.004488681146 -1146.24042698816 -0.000665346557 -1146.24047839286 -0.000051404696 -1146.24050729878 -0.000028905923 -1146.24050950601 -0.000002207224 -1146.24065757357 -0.000148067567 -1146.24065771520 -0.000000141628 -1146.24065773438 -0.000000019175 -1146.24065789145 -0.000000157076 -1146.24065790506 -0.000000013611 -1146.24065790584 -0.000000000772 -1146.24065790589 -0.000000000050 -1146.24065790589 -0.000000000009 -1146.24065791 18 1.141072168219e+03 -5.865759447832e+03 1.992207919966e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956721. IVT= 177670 IEndB= 177670 NGot= 402653184 MDV= 61700844 LenX= 61700844 LenY= 61648419 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= 26106 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346788239. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.24D-14 1.08D-09 XBig12= 1.11D+03 2.80D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.24D-14 1.08D-09 XBig12= 2.21D+02 3.39D+00. 90 vectors produced by pass 2 Test12= 1.24D-14 1.08D-09 XBig12= 1.03D+00 8.24D-02. 90 vectors produced by pass 3 Test12= 1.24D-14 1.08D-09 XBig12= 1.50D-03 4.74D-03. 76 vectors produced by pass 4 Test12= 1.24D-14 1.08D-09 XBig12= 5.56D-07 7.82D-05. 21 vectors produced by pass 5 Test12= 1.24D-14 1.08D-09 XBig12= 6.69D-11 9.13D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.08D-09 XBig12= 1.79D-14 1.86D-08. 2 vectors produced by pass 7 Test12= 1.24D-14 1.08D-09 XBig12= 5.30D-17 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 461 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.146 -1.571 182.190 -2.440 -0.737 70.539 653.813 10.087 389.868 -4.150 -4.691 107.179 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2637.200S 2018-04-18T12:29:50.000+02:00 -24.32369 -24.31662 -24.31247 -24.31189 -24.30400 -14.09113 -14.04992 -10.03875 -10.03536 -10.03424 -10.03251 -10.03243 -10.01103 -9.96518 -9.92941 -9.92508 -9.91707 -9.91474 -9.91394 -9.91170 -9.90755 -1.15795 -1.15175 -1.14623 -1.13893 -1.13215 -0.96500 -0.85589 -0.81518 -0.78045 -0.73138 -0.72782 -0.69545 -0.68195 -0.67534 -0.62211 -0.61951 -0.58628 -0.56314 -0.55087 -0.54151 -0.52473 -0.52031 -0.50339 -0.49402 -0.48234 -0.47095 -0.46955 -0.46014 -0.45144 -0.43328 -0.42843 -0.41512 -0.41449 -0.40424 -0.40096 -0.39574 -0.39368 -0.38263 -0.37845 -0.37532 -0.37147 -0.36378 -0.36071 -0.35692 -0.34240 -0.33814 -0.31832 -0.31595 -0.30650 -0.28026 -0.24879 -0.24555 -0.24279 -0.23322 -0.19512 -0.09145 -0.07352 -0.07244 -0.05443 -0.04361 -0.00489 -0.00081 0.01523 0.04713 0.07144 0.08154 0.08726 0.08944 0.09734 0.10510 0.11574 0.12304 0.13168 0.13275 0.13844 0.15035 0.16745 0.17385 0.18984 0.20737 0.20993 0.21552 0.21862 0.22092 0.22403 0.23127 0.23294 0.24649 0.25421 0.27310 0.27518 0.29044 0.29576 0.29726 0.31083 0.31469 0.32018 0.32852 0.33724 0.33754 0.34343 0.34566 0.35467 0.35853 0.36042 0.36334 0.36679 0.36790 0.37691 0.38522 0.38712 0.39206 0.39773 0.40172 0.41129 0.41894 0.42930 0.43595 0.44557 0.46694 0.47879 0.48244 0.49156 0.50373 0.51341 0.51761 0.52494 0.54239 0.56434 0.57816 0.58689 0.59842 0.62188 0.62317 0.65201 0.65919 0.68617 0.70751 0.72696 0.75523 0.78729 0.79093 0.80356 0.81998 0.84426 0.85718 0.85987 0.87486 0.89353 0.90425 0.92390 0.92471 0.93069 0.93522 0.95886 0.97264 0.98080 0.99151 1.01199 1.01551 1.03522 1.03857 1.06050 1.06824 1.08264 1.08959 1.09595 1.11007 1.11781 1.12270 1.13944 1.16364 1.18237 1.20247 1.25858 1.32064 1.35892 1.39212 1.42435 1.48154 1.52480 1.81754 1.88183 1.92331 1.95791 2.00028 22.13249 22.30055 22.44974 22.47265 22.50412 22.54988 22.56160 22.56457 22.58473 22.61208 22.67462 22.67918 22.69766 22.77125 31.45640 31.53690 52.90606 52.94123 52.96100 52.97590 52.99400 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 F F F F F N N C C C C C C C C C C C C C C H H H H H H H H H -0.181133 -0.145699 -0.150223 -0.149669 -0.145685 -0.450026 -0.020365 0.297005 0.324043 0.082616 0.033282 0.125448 0.139349 0.145135 0.070213 -0.370922 -0.353062 -0.806395 -0.242166 -0.227895 -0.234502 0.334337 0.210972 0.285828 0.257399 0.249047 0.234252 0.226809 0.230532 0.231474 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F F F F F N N C C C C C C C C C C C C C C -0.181133 -0.145699 -0.150223 -0.149669 -0.145685 -0.115689 -0.020365 0.297005 0.324043 0.082616 0.033282 0.125448 0.139349 0.145135 0.070213 -0.159950 -0.067233 -0.065697 -0.015356 0.002637 -0.003028 0.00000 1.63935799e+00 1.29083093e+00 9.00299076e-02 3.51146376e+02 -1.57068404e+00 1.82190089e+02 -2.43964512e+00 -7.36797238e-01 7.05390121e+01 -6.0478 -2.8598 0.0005 0.0005 0.0010 3.5528 13.1901 30.3636 44.0726 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0597 30.3287 44.0665 50.1103 91.9520 97.7786 120.9107 141.6545 151.2451 171.3030 199.7225 208.8252 251.9019 263.6680 288.5938 294.1679 303.8925 318.3234 345.7888 356.0988 382.1760 402.5280 424.1680 442.3628 449.9185 490.9022 528.7814 547.5773 559.0458 591.6342 608.9438 615.1864 616.7430 666.3558 695.9209 716.3031 729.4884 774.1459 784.2520 850.9422 898.1590 929.2571 956.0433 972.8402 983.3462 987.0496 1007.4793 1022.2637 1027.6322 1057.6849 1065.4344 1084.6115 1098.9575 1154.5001 1174.6021 1195.4827 1240.6964 1315.8061 1324.3552 1355.5050 1381.7301 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