Gaussian 09 GINC-KIMIK2033 CBGUSER 000134711 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 265.16910959999984 0 1 AuxInfo=1/0/N:17,13,15,18,10,7,20,11,8,6,14,9,12,16,19,1,2,3,5,4/E:(16,17,18)/CRV:1.3,3.3,4.3,5.3,7.2,11.3,12.3,13.3,14.3,19.1/rA:35FFFNN1CCCC3C3CC3CC3C3C3C3C3CC2HHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8s9;s4;s9;s11;s12;s12;s14;s15;s16s17;s1s2s3s16;s5s13;s6;s6;s7;s7;s8;s8;s10;s11;s11;s13;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5711.inp" -scrdir="/scratch/" chk=000134711.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000134711 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 19 19 19 14 14 12 12 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 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 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 2 2 0 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 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 R34 R35 R36 1 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 19 6 8 11 20 7 21 22 9 23 24 10 25 26 10 12 27 13 28 29 14 15 20 30 31 16 32 17 33 18 19 18 34 35 1.366 1.366 1.365 1.4659 1.4709 1.4613 1.1604 1.5362 1.0986 1.097 1.5119 1.0971 1.0978 1.5053 1.0954 1.0976 1.3465 1.4825 1.086 1.5266 1.0987 1.0981 1.3968 1.3969 1.4695 1.0966 1.0948 1.3948 1.087 1.3948 1.0866 1.3948 1.4912 1.395 1.0862 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 6 6 8 4 4 4 7 7 21 6 6 6 9 9 23 4 4 4 10 10 25 7 7 10 8 8 9 4 4 4 13 13 28 9 9 14 11 11 11 20 20 30 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 1 1 1 2 2 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 8 11 11 7 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 10 12 12 9 27 27 13 28 29 28 29 29 14 15 15 20 30 31 30 31 31 16 32 32 17 33 33 18 19 19 18 34 34 17 35 35 2 3 16 3 16 16 110.6901 111.141 110.7354 109.8342 110.9894 110.5302 110.1451 108.0489 107.2179 112.9994 107.8618 108.7771 110.3362 109.0598 107.6561 114.038 109.5992 111.5592 105.2807 107.9111 108.1198 119.7553 118.3333 121.9108 122.7143 115.3361 121.9467 110.3639 111.2461 109.5308 110.4166 108.5031 106.6711 120.1628 120.1131 119.7242 110.9702 110.3223 112.0146 109.5275 106.4298 107.432 120.1411 121.3151 118.5408 120.1389 122.1669 117.6773 119.9932 120.0182 119.9885 119.9935 120.022 119.9836 120.0091 121.085 118.9059 105.1 105.5432 113.6341 105.5502 113.6026 112.6322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 5 5 20 20 13 13 28 28 -1 -2 180.0959 estimate D2E/DX2|estimate D2E/DX2 179.9576 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 8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 4 4 4 21 21 21 22 22 22 6 6 23 23 24 24 4 4 25 25 26 26 7 7 12 12 7 7 10 10 4 4 4 28 28 28 29 29 29 9 9 15 15 9 9 14 14 12 12 32 32 12 12 33 33 14 14 19 19 14 14 14 18 18 18 15 15 34 34 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 18 18 18 18 7 21 22 7 21 22 10 25 26 10 25 26 13 28 29 13 28 29 9 23 24 9 23 24 9 23 24 10 12 10 12 10 12 9 27 9 27 9 27 8 27 8 27 14 15 14 15 20 30 31 20 30 31 20 30 31 16 32 16 32 17 33 17 33 18 19 18 19 18 34 18 34 17 35 17 35 1 2 3 1 2 3 16 35 16 35 63.1965 -58.844 -177.6743 -173.312 64.6474 -54.1828 -46.1739 -163.8931 76.3943 -169.8989 72.382 -47.3307 175.2103 -61.8641 55.8142 -61.3241 61.6014 179.2797 -48.048 -170.2863 73.2176 74.4939 -47.7445 -164.2406 -168.6885 69.0732 -47.4229 16.7069 -163.57 137.5492 -42.7277 -104.3985 75.3246 14.2538 -165.136 134.4266 -44.9632 -110.288 70.3222 0.2267 179.5768 -179.4862 -0.1361 -29.6751 150.2948 150.0417 -29.9883 -179.4477 -57.8687 61.7565 57.1437 178.7228 -61.652 -59.4307 62.1484 -178.2264 179.9495 -0.6944 -0.0205 179.3355 -179.9597 -1.4904 0.0104 178.4797 0.0177 -179.9089 -179.356 0.7174 0.0025 179.6491 -178.5343 1.1123 -0.0048 -179.9073 179.9219 0.0193 179.9186 -59.9808 59.9619 -0.008 120.0926 -119.9647 -0.0053 179.8993 -179.6521 0.2526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9399 LenP2D= 30282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.62D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00151 0.00349 0.00475 0.00705 0.00800 0.01285 0.01365 0.01647 0.01668 0.01807 0.01933 0.02078 0.02145 0.02154 0.02157 0.02162 0.02204 0.02222 0.03531 0.04435 0.04568 0.04633 0.04667 0.05532 0.05661 0.06012 0.06040 0.06090 0.06617 0.08025 0.08484 0.08994 0.09092 0.09155 0.10048 0.10349 0.10667 0.11688 0.12131 0.12738 0.14717 0.15677 0.15862 0.15993 0.16005 0.16017 0.16091 0.16276 0.18093 0.20253 0.21927 0.22239 0.22830 0.23049 0.23521 0.23606 0.24792 0.24848 0.25673 0.25947 0.27088 0.28022 0.29580 0.29859 0.31150 0.32997 0.33393 0.33731 0.33822 0.33891 0.33942 0.33961 0.34022 0.34050 0.34087 0.34255 0.34489 0.34849 0.35022 0.35217 0.35248 0.35261 0.35331 0.35941 0.36275 0.38425 0.38942 0.42989 0.43401 0.46007 0.46401 0.47004 0.47599 0.49993 0.51001 0.53773 0.56146 1.21741 RFO step: Lambda=-7.35444109D-08. 1 2 0.00036276 0.00000014 0.00000015 0.00000010 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 R34 R35 R36 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 A62 A63 A64 A65 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 2.67169 2.69580 2.68440 2.80320 2.79673 2.78750 2.25535 2.90901 2.11544 2.08821 2.88240 2.09290 2.09412 2.85553 2.09518 2.12704 2.57946 2.81634 2.07370 2.94136 2.11438 2.08740 2.68297 2.69484 2.78063 2.08949 2.08982 2.67083 2.06740 2.66049 2.06928 2.66800 2.83780 2.66945 2.06895 2.06656 1.95191 1.98105 1.97486 1.92420 1.95152 1.89032 1.90622 1.91540 1.87536 1.94361 1.90200 1.90164 1.92500 1.92023 1.86967 1.97800 1.90640 1.94241 1.89097 1.89381 1.84701 2.07777 2.07017 2.13514 2.17162 2.00372 2.10724 1.93960 1.96685 1.89046 1.90245 1.88993 1.87181 2.09866 2.13231 2.05218 1.95669 1.89497 1.93380 1.91384 1.89091 1.87175 2.10884 2.09602 2.07831 2.11830 2.08762 2.07687 2.11245 2.07333 2.09701 2.10446 2.09091 2.08772 2.07000 2.10118 2.11184 1.84715 1.85997 1.97438 1.83630 1.96845 1.96679 3.12845 3.15275 1.10222 -1.02195 -3.08505 -2.92067 1.23835 -0.82475 -0.70555 -2.81555 1.43463 -2.96908 1.20411 -0.82889 2.77604 -1.36593 0.70203 -1.25851 0.88271 2.95067 -0.90560 -3.03301 1.21560 1.24521 -0.88220 -2.91677 -2.98633 1.16945 -0.86513 0.35796 -2.79908 2.47199 -0.68506 -1.75238 1.37376 0.14712 -2.95724 2.26581 -0.83855 -2.01975 1.15907 0.01886 3.12113 -3.10667 -0.00440 -0.36088 2.77080 2.76473 -0.38679 -3.06280 -0.94572 1.10551 1.04243 -3.12367 -1.07244 -0.98847 1.12862 -3.10335 -3.13550 0.00065 0.01556 -3.13147 3.13466 -0.03749 -0.01660 3.09443 -0.00333 3.10830 -3.13953 -0.02791 0.00528 3.13220 -3.10594 0.02099 -0.00838 -3.13109 -3.11961 0.04087 2.84998 -1.33748 0.73863 -0.32130 1.77442 -2.43266 0.00740 3.12998 -3.11955 0.00303 -0.00001 0.00005 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 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 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00012 0.00012 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00001 -0.00001 0.00004 -0.00008 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00006 -0.00007 0.00001 0.00000 0.00000 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0.00002 0.00000 -0.00007 0.00003 -0.00003 0.00002 -0.00004 0.00004 0.00006 0.00002 0.00004 0.00004 0.00006 -0.00003 -0.00005 0.00004 0.00002 0.00006 -0.00004 0.00000 -0.00011 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00006 0.00005 0.00004 0.00015 0.00004 0.00000 -0.00006 -0.00010 0.00004 -0.00026 -0.00008 -0.00037 0.00001 -0.00004 0.00005 -0.00001 -0.00010 0.00008 0.00021 0.00038 -0.00215 -0.00213 -0.00215 -0.00244 -0.00242 -0.00245 0.00007 -0.00010 0.00012 -0.00005 -0.00002 0.00004 0.00008 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00004 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00006 0.00002 0.00000 -0.00001 0.00008 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00004 -0.00001 -0.00003 0.00005 -0.00006 0.00005 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00001 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-0.00001 -0.00001 0.00138 0.00149 0.00135 0.00135 0.00146 0.00133 0.00003 0.00003 0.00000 0.00000 0.00002 0.00009 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00009 0.00002 0.00003 -0.00003 0.00002 -0.00002 0.00001 0.00003 0.00000 -0.00003 0.00008 -0.00008 0.00004 -0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00002 -0.00001 0.00004 0.00004 -0.00008 -0.00002 0.00008 -0.00006 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00005 -0.00006 -0.00002 -0.00006 0.00007 0.00000 -0.00030 0.00029 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00013 0.00001 -0.00009 0.00013 -0.00020 0.00001 0.00005 -0.00007 -0.00007 -0.00006 0.00007 0.00006 0.00007 0.00017 0.00021 0.00022 0.00004 0.00008 0.00009 0.00020 0.00014 0.00016 0.00037 0.00031 0.00033 -0.00003 -0.00012 -0.00013 -0.00002 -0.00011 -0.00012 -0.00001 -0.00009 -0.00010 0.00010 0.00013 0.00020 0.00024 0.00023 0.00026 -0.00018 -0.00022 -0.00022 -0.00026 -0.00023 -0.00027 0.00002 0.00007 -0.00001 0.00003 -0.00016 -0.00003 -0.00012 0.00001 0.00024 0.00022 0.00024 0.00027 0.00025 0.00026 0.00026 0.00024 0.00025 0.00011 0.00035 -0.00001 0.00023 -0.00015 -0.00019 -0.00003 -0.00006 0.00010 -0.00022 -0.00014 -0.00046 -0.00001 -0.00004 0.00002 -0.00001 -0.00014 0.00003 0.00020 0.00037 -0.00077 -0.00064 -0.00080 -0.00109 -0.00097 -0.00112 0.00010 -0.00008 0.00013 -0.00005 2.67171 2.69589 2.68440 2.80321 2.79673 2.78748 2.25535 2.90900 2.11543 2.08821 2.88243 2.09289 2.09411 2.85551 2.09519 2.12703 2.57944 2.81631 2.07371 2.94135 2.11438 2.08740 2.68294 2.69485 2.78063 2.08949 2.08982 2.67084 2.06739 2.66050 2.06929 2.66798 2.83777 2.66947 2.06895 2.06655 1.95201 1.98106 1.97488 1.92417 1.95154 1.89029 1.90622 1.91543 1.87536 1.94358 1.90208 1.90156 1.92503 1.92021 1.86968 1.97800 1.90637 1.94244 1.89095 1.89383 1.84701 2.07781 2.07021 2.13506 2.17160 2.00380 2.10718 1.93959 1.96686 1.89047 1.90242 1.88996 1.87182 2.09868 2.13229 2.05218 1.95668 1.89497 1.93379 1.91383 1.89091 1.87177 2.10885 2.09608 2.07824 2.11828 2.08756 2.07694 2.11245 2.07304 2.09730 2.10448 2.09090 2.08771 2.06998 2.10117 2.11187 1.84716 1.86010 1.97439 1.83621 1.96858 1.96660 3.12846 3.15280 1.10215 -1.02202 -3.08511 -2.92061 1.23841 -0.82468 -0.70538 -2.81534 1.43485 -2.96904 1.20419 -0.82881 2.77624 -1.36578 0.70219 -1.25814 0.88302 2.95100 -0.90563 -3.03313 1.21547 1.24519 -0.88231 -2.91689 -2.98634 1.16936 -0.86523 0.35806 -2.79895 2.47220 -0.68482 -1.75215 1.37402 0.14695 -2.95745 2.26558 -0.83881 -2.01998 1.15880 0.01889 3.12120 -3.10668 -0.00437 -0.36103 2.77077 2.76460 -0.38678 -3.06256 -0.94549 1.10574 1.04270 -3.12341 -1.07218 -0.98821 1.12886 -3.10309 -3.13539 0.00100 0.01555 -3.13124 3.13450 -0.03768 -0.01663 3.09437 -0.00323 3.10808 -3.13967 -0.02837 0.00527 3.13216 -3.10591 0.02098 -0.00853 -3.13106 -3.11941 0.04124 2.84921 -1.33812 0.73783 -0.32240 1.77346 -2.43378 0.00750 3.12991 -3.11943 0.00298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000016 0.002393 0.000363 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.818800e-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 R34 R35 R36 1 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 19 6 8 11 20 7 21 22 9 23 24 10 25 26 10 12 27 13 28 29 14 15 20 30 31 16 32 17 33 18 19 18 34 35 1.4138 1.4266 1.4205 1.4834 1.48 1.4751 1.1935 1.5394 1.1194 1.105 1.5253 1.1075 1.1082 1.5111 1.1087 1.1256 1.365 1.4903 1.0974 1.5565 1.1189 1.1046 1.4198 1.426 1.4714 1.1057 1.1059 1.4133 1.094 1.4079 1.095 1.4118 1.5017 1.4126 1.0948 1.0936 -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 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 A62 A63 6 6 8 4 4 4 7 7 21 6 6 6 9 9 23 4 4 4 10 10 25 7 7 10 8 8 9 4 4 4 13 13 28 9 9 14 11 11 11 20 20 30 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 1 1 1 2 2 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 8 11 11 7 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 10 12 12 9 27 27 13 28 29 28 29 29 14 15 15 20 30 31 30 31 31 16 32 32 17 33 33 18 19 19 18 34 34 17 35 35 2 3 16 3 16 16 111.8363 113.5057 113.151 110.2485 111.814 108.3072 109.2181 109.7443 107.4502 111.3606 108.9766 108.9559 110.2941 110.0211 107.1244 113.3313 109.2287 111.292 108.3444 108.5075 105.8262 119.0474 118.612 122.3344 124.4246 114.8049 120.736 111.131 112.6925 108.3156 109.0026 108.2848 107.2468 120.2446 122.1721 117.581 112.11 108.5741 110.7983 109.6549 108.3409 107.2435 120.8276 120.0934 119.0783 121.3697 119.6116 118.9959 121.0343 118.7933 120.15 120.5769 119.8004 119.6174 118.6023 120.389 120.9997 105.8338 106.5686 113.1236 105.2121 112.7838 112.689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001 A64 5 20 13 28 -1 179.2469 -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 8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 4 4 4 21 21 21 22 22 22 6 6 23 23 24 24 4 4 25 25 26 26 7 7 12 12 7 7 10 10 4 4 4 28 28 28 29 29 29 9 9 15 15 9 9 14 14 12 12 32 32 12 12 33 33 14 14 19 19 14 14 14 18 18 18 15 15 34 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 18 18 18 7 21 22 7 21 22 10 25 26 10 25 26 13 28 29 13 28 29 9 23 24 9 23 24 9 23 24 10 12 10 12 10 12 9 27 9 27 9 27 8 27 8 27 14 15 14 15 20 30 31 20 30 31 20 30 31 16 32 16 32 17 33 17 33 18 19 18 19 18 34 18 34 17 35 17 35 1 2 3 1 2 3 16 35 16 63.1523 -58.5534 -176.7601 -167.3422 70.952 -47.2547 -40.4252 -161.3191 82.1982 -170.1156 68.9906 -47.4921 159.0555 -78.2618 40.2235 -72.1073 50.5754 169.0607 -51.887 -173.7787 69.6486 71.3455 -50.5462 -167.1188 -171.104 67.0043 -49.5684 20.5098 -160.3757 141.6347 -39.2508 -100.4039 78.7106 8.4296 -169.4371 129.8213 -48.0454 -115.7234 66.4099 1.0809 178.8278 -177.9991 -0.2522 -20.6767 158.755 158.4071 -22.1612 -175.4856 -54.1856 63.3408 59.7271 -178.9729 -61.4465 -56.635 64.665 -177.8086 -179.651 0.0371 0.8917 -179.4202 179.6026 -2.1483 -0.9513 177.2978 -0.1908 178.0924 -179.882 -1.5988 0.3025 179.4621 -177.9571 1.2025 -0.4804 -179.3981 -178.7404 2.3418 163.2918 -76.6319 42.3201 -18.4094 101.6669 -139.3811 0.4239 179.3348 -178.7372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 265.16910959999984 AuxInfo=1/0/N:17,13,15,18,10,7,20,11,8,6,14,9,12,16,19,1,2,3,5,4/E:(16,17,18)/CRV:1.3,3.3,4.3,5.3,7.2,11.3,12.3,13.3,14.3,19.1/rA:35FFFNN1CCCC3C3CC3CC3C3C3C3C3CC2HHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8s9;s4;s9;s11;s12;s12;s14;s15;s16s17;s1s2s3s16;s5s13;s6;s6;s7;s7;s8;s8;s10;s11;s11;s13;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168880 0.000000 2.174535 2.174607 0.000000 8.763718 7.561023 7.610137 0.000000 13.578959 12.224351 12.386268 4.847665 0.000000 8.073973 7.009484 6.688805 1.465858 5.874665 0.000000 6.542998 5.510777 5.224789 2.456959 7.236813 1.536175 0.000000 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5.081757 4.048676 5.076186 6.480784 6.556251 4.013223 4.953840 4.250179 4.053917 2.466240 2.589127 0.000000 10.797552 9.939543 9.363181 2.168224 3.614092 2.930270 4.352642 2.706704 4.733254 4.083442 1.118883 6.200665 2.192880 7.129641 6.942191 8.499158 8.340062 9.049893 9.554104 2.765399 2.884013 3.190539 5.057351 4.837658 3.129316 2.416625 4.830169 0.000000 10.470624 9.387013 8.784249 2.102401 3.565549 2.568733 3.965033 3.396031 4.827837 4.577925 1.104606 6.285519 2.172945 6.904028 7.319356 8.316303 8.660673 9.116767 9.143920 2.724350 3.009947 2.228476 4.634294 4.113934 3.806938 3.641517 5.530600 1.790231 0.000000 10.855875 9.417490 9.419063 2.694403 3.212539 3.949908 4.811972 3.439393 5.216399 4.655011 2.177542 6.594618 1.105708 7.272700 7.514308 8.627832 8.828950 9.339786 9.487614 2.117128 4.712780 3.971831 5.802806 4.598019 3.074485 4.043106 5.351028 3.098646 2.518730 0.000000 11.241832 10.031896 10.026672 2.800095 3.194610 4.248394 5.198737 2.829959 5.200278 4.242378 2.206374 6.586750 1.105887 7.557179 7.222357 8.875496 8.589698 9.348471 9.951755 2.100531 4.688942 4.622910 6.208461 5.311835 2.244534 3.050486 4.695343 2.548473 3.099401 1.780598 0.000000 4.049589 3.131463 2.603843 4.946892 9.702448 4.135101 2.609792 5.125071 2.740286 4.058602 6.336142 2.184094 7.236657 1.094023 3.434509 2.167341 3.910719 3.440282 2.692683 8.586825 4.635193 4.531103 2.353247 2.425319 5.758233 5.901346 4.637719 6.942081 6.452705 6.911914 7.436133 0.000000 6.109262 6.084224 6.090388 5.186181 9.724521 5.066492 4.238173 4.147477 2.778267 2.739267 6.485248 2.185369 7.215632 3.430909 1.095014 3.899251 2.162354 3.433016 5.400783 8.590860 4.987839 6.110818 4.514278 4.874846 4.599082 4.353585 2.148232 6.578434 7.212050 7.358839 6.813541 4.349239 0.000000 4.844790 5.460605 5.734214 7.462014 12.135072 7.146906 6.008211 6.554297 4.722274 5.076267 8.838894 3.458040 9.569377 3.911644 2.170914 3.422876 1.094841 2.173202 4.695118 10.981604 7.100866 8.087659 5.995588 6.464826 6.954022 6.830550 4.523539 8.999093 9.476747 9.588782 9.191980 5.005447 2.482884 0.000000 2.447020 3.558381 3.953698 8.324091 13.196425 7.736385 6.314469 7.794886 5.452543 6.299350 9.783425 3.962336 10.586704 3.449229 3.444862 2.179746 2.186919 1.093575 2.742779 12.026724 7.862234 8.451402 6.044263 6.494786 8.270781 8.296171 6.091439 10.138797 10.200235 10.404915 10.418775 4.338631 4.339051 2.516957 0.000000 0.8900969 0.1070841 0.0998513 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= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9340 LenP2D= 30038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.70D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 35 MxSgA2= 35. 1 Closed 1 0 1 -988.073928977205 -988.125704708884 -0.051775731679 -988.311312647914 -0.185607939030 -988.304324682061 0.006987965853 -988.376099473635 -0.071774791574 -988.382638588460 -0.006539114825 -988.382938996445 -0.000300407985 -988.382985349371 -0.000046352927 -988.382988076445 -0.000002727074 -988.382955605279 0.000032471166 -988.382955589837 0.000000015442 -988.382955829244 -0.000000239407 -988.382955950833 -0.000000121589 -988.382955961536 -0.000000010703 -988.382955962874 -0.000000001338 -988.382955963010 -0.000000000136 -988.382955963032 -0.000000000021 -988.382955963 17 9.848873934701e+02 -5.224793342614e+03 1.796116483851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.73890345e-01 -1.32922950e+00 3.07788574e-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 31 32 33 34 35 9 9 9 7 7 6 6 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 0.037964596 -0.019448713 -0.000996851 -0.012589229 0.023117037 -0.038655093 -0.005844765 0.029040556 0.037730196 0.000999854 0.001819171 -0.003960457 -0.071286096 0.008802400 0.014059715 0.011707162 0.004606500 -0.006674705 -0.003056809 0.000745325 0.001841595 0.013223741 0.001284037 -0.011878087 0.008244494 0.005239783 0.004294981 -0.010630444 -0.000703571 0.003449475 0.001655689 0.006990337 -0.003617480 -0.024191463 0.006436787 -0.000137699 -0.015989622 -0.000961981 -0.000683082 0.003783922 0.012248302 0.000385269 0.006828937 -0.015481775 0.000639934 0.005385002 -0.002317262 -0.001404722 -0.000413102 -0.006713933 -0.000305625 0.014841803 -0.006984247 -0.001048668 -0.012973326 -0.022169837 0.001787088 0.066896865 -0.006667927 -0.015563298 -0.000456687 -0.007281533 0.011555947 -0.004706083 0.004607611 -0.000440296 0.005938896 0.001808896 0.004003606 0.000869006 0.005981127 -0.002899227 -0.006889228 -0.001806869 -0.004643037 -0.009008512 -0.010031712 0.009580234 0.002523499 -0.005942480 -0.003413187 -0.006040101 -0.008033885 0.009574482 0.000988529 0.004920430 0.000703794 0.002520133 0.003488344 -0.003816209 0.002690231 -0.005863246 -0.001170624 -0.004143320 0.004207685 0.000354258 -0.006897676 -0.001051632 0.001259148 0.002334921 -0.005314023 0.000408360 0.005719180 0.001430295 -0.000319735 0.071286096 0.014078832 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -988.400949354390 -988.401059403984 -0.000110049594 -988.401119854363 -0.000060450379 -988.401118592277 0.000001262086 -988.401120482691 -0.000001890414 -988.401120412985 0.000000069706 -988.401120501557 -0.000000088573 -988.401120504869 -0.000000003312 -988.401120504964 -0.000000000094 -988.401120504991 -0.000000000027 -988.401120505 10 9.835946469351e+02 -5.180809145487e+03 1.775000892395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V -24.307775 -24.304083 -24.299254 -14.018780 -14.013176 -10.153906 -9.954724 -9.952981 -9.952714 -9.952302 -9.947837 -9.944307 -9.940051 -9.936477 -9.935551 -9.933064 -9.932841 -9.932539 -9.922669 -9.916360 -1.187934 -1.114654 -1.106578 -0.869948 -0.841267 -0.815902 -0.767131 -0.736820 -0.723953 -0.706294 -0.696390 -0.645089 -0.630679 -0.596314 -0.583034 -0.568141 -0.557401 -0.517834 -0.514399 -0.513927 -0.487961 -0.475718 -0.465287 -0.453035 -0.447446 -0.435878 -0.428250 -0.417948 -0.411573 -0.401130 -0.394234 -0.390227 -0.388424 -0.377068 -0.371082 -0.366875 -0.361175 -0.359290 -0.354736 -0.348487 -0.345259 -0.342657 -0.336624 -0.331724 -0.320475 -0.306191 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13102 0.86124 1.03058 0.91034 1.11857 1.39780 1.39489 0.33318 0.49104 0.49528 1.13104 0.86124 1.03096 0.91420 1.40961 1.36103 1.13408 0.50535 0.46932 0.34867 1.13103 0.86124 1.02994 0.91496 1.39496 1.22228 1.29136 0.49750 0.38761 0.43777 1.15936 0.83092 0.82767 0.74909 0.90734 0.97520 1.13826 0.07552 0.10534 0.31837 1.16044 0.82962 0.95371 0.74899 1.04689 0.83755 0.82367 0.16470 0.22222 0.22767 1.17433 0.81417 0.72902 0.64893 0.85098 0.92001 0.85682 0.06563 0.21009 0.14047 1.17423 0.81412 0.72116 0.66935 0.88254 0.88611 0.91677 0.10676 0.15449 0.18753 1.17429 0.81416 0.72899 0.66832 0.90235 0.81042 0.93691 0.11017 0.06401 0.18628 1.17439 0.81390 0.75247 0.39566 0.89964 0.89232 0.78987 -0.10434 -0.09526 0.16614 1.17437 0.81400 0.74353 0.58621 0.89460 0.91960 0.78577 0.05595 0.16031 0.25034 1.17435 0.81420 0.73471 0.62738 0.79200 0.95537 0.87631 0.02741 0.21917 0.10354 1.17438 0.81383 0.75574 0.46330 0.91241 0.91790 0.76336 -0.10997 -0.26349 0.21577 1.17424 0.81420 0.72909 0.64094 0.82783 0.95118 0.91435 0.06374 0.20064 0.12621 1.17434 0.81387 0.74681 0.61512 0.90983 0.95392 0.75823 0.04952 0.22072 0.23322 1.17439 0.81399 0.75382 0.56241 0.93135 0.92724 0.75006 0.10409 0.12179 0.23287 1.17428 0.81399 0.75282 0.40939 0.90848 0.89453 0.82971 -0.14070 -0.15910 0.23001 1.17440 0.81410 0.75443 0.53091 0.91655 0.94076 0.75206 -0.02649 0.12606 0.23956 1.17438 0.81404 0.75292 0.57368 0.95675 0.90514 0.75004 0.17317 0.04713 0.22835 1.17490 0.81364 0.81152 0.38982 0.77100 0.81789 0.68980 0.10407 0.11232 0.08228 1.17467 0.81379 0.78653 0.34015 0.93474 0.78254 0.78237 0.11762 0.21447 0.20970 0.51111 0.29221 0.51635 0.25979 0.51058 0.26836 0.50948 0.25734 0.51376 0.25680 0.50526 0.29847 0.51635 0.26668 0.51024 0.29112 0.51500 0.25276 0.50145 0.23183 0.50700 0.23742 0.51474 0.21307 0.51674 0.24866 0.51490 0.24836 0.51156 0.22022 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 33 34 35 F F F N N C C 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 -0.163941 -0.165514 -0.168648 -0.087065 -0.015468 -0.410451 -0.513084 -0.395893 0.315213 -0.384684 -0.324436 0.356769 -0.442407 -0.475590 -0.372007 0.286598 -0.222340 -0.375605 0.232761 -0.156575 0.196680 0.223859 0.221061 0.233175 0.229432 0.196264 0.216967 0.198640 0.232247 0.266719 0.255576 0.272186 0.234602 0.236736 0.268225 0.00000 3.20414272e-01 -1.56560912e+00 3.39840297e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8144 -3.9794 0.8638 4.1527 -178.6935 -109.3976 -118.1196 -3.4048 0.3177 2.7822 -43.2899 26.0059 17.2840 -3.4048 0.3177 2.7822 498.0664 -28.8203 -5.8983 14.9245 -139.7594 9.8060 -7.2219 3.8773 -2.2382 -3.4781 -16382.9110 -1136.2466 -385.3124 454.5907 -99.3099 19.1032 1.5241 11.0488 1.8295 -2076.4214 -1908.6821 -279.3685 49.7648 -1.9211 31.2306 0 -988.4011205 9.959E-9 1.54E-5 -32.184992,19.3347807,12.8502113,-2.5313863,0.2361808,2.068486 C01 [X(C15H15F3N2)] 0.3204143 -1.5656091 0.3398403 @ -0.000012836 -0.000003921 -0.000002018 -0.000004240 0.000047061 -0.000038285 -0.000041872 -0.000005603 -0.000003623 -0.000001897 -0.000000456 0.000009113 0.000009661 0.000004566 0.000004136 -0.000000952 0.000004861 0.000004121 0.000006815 0.000004331 0.000017509 -0.000002304 0.000004661 0.000005927 -0.000001255 -0.000003667 -0.000014988 0.000003527 -0.000001771 -0.000007768 0.000008013 0.000008117 0.000003005 0.000002292 0.000012688 0.000000231 0.000001907 0.000001764 0.000002806 -0.000024498 0.000006735 -0.000028346 0.000005692 -0.000014137 -0.000006004 0.000083807 -0.000054259 0.000058979 -0.000016059 -0.000005192 -0.000007280 -0.000017010 -0.000000450 -0.000020693 0.000012343 -0.000018037 -0.000001232 -0.000008816 0.000004807 0.000003958 0.000001446 0.000001214 -0.000003340 -0.000000488 -0.000001002 0.000003639 0.000000844 -0.000000352 -0.000003782 -0.000005579 -0.000001130 0.000001130 0.000000835 0.000003457 -0.000003126 0.000000287 0.000001430 -0.000005826 0.000007059 -0.000003342 0.000001685 0.000000853 0.000000681 -0.000001380 -0.000000411 0.000001502 0.000005029 0.000001356 0.000004501 0.000005729 -0.000003132 0.000003272 0.000002846 0.000014209 0.000001390 0.000019019 -0.000009938 -0.000000016 -0.000000610 -0.000002954 -0.000002823 -0.000003976 -0.000006704 -0.000000879 0.000003416 265.16910959999984 AuxInfo=1/0/N:17,13,15,18,10,7,20,11,8,6,14,9,12,16,19,1,2,3,5,4/E:(16,17,18)/CRV:1.3,3.3,4.3,5.3,7.2,11.3,12.3,13.3,14.3,19.1/rA:35FFFNN1CCCC3C3CC3CC3C3C3C3C3CC2HHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8s9;s4;s9;s11;s12;s12;s14;s15;s16s17;s1s2s3s16;s5s13;s6;s6;s7;s7;s8;s8;s10;s11;s11;s13;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000134711 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H15F3N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.16910959999984 0 1 AuxInfo=1/0/N:17,13,15,18,10,7,20,11,8,6,14,9,12,16,19,1,2,3,5,4/E:(16,17,18)/CRV:1.3,3.3,4.3,5.3,7.2,11.3,12.3,13.3,14.3,19.1/rA:35FFFNN1CCCC3C3CC3CC3C3C3C3C3CC2HHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8s9;s4;s9;s11;s12;s12;s14;s15;s16s17;s1s2s3s16;s5s13;s6;s6;s7;s7;s8;s8;s10;s11;s11;s13;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6766.inp" -scrdir="/scratch/" chk=000134711-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000134711 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 19 19 19 14 14 12 12 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 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 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 2 2 0 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 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| 0.000101 0.000017 0.026403 0.004959 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.595337e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1433.8124861700 230 540 230 73 73 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 35 35 35 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 0 0 0 265.16910959999984 AuxInfo=1/0/N:17,13,15,18,10,7,20,11,8,6,14,9,12,16,19,1,2,3,5,4/E:(16,17,18)/CRV:1.3,3.3,4.3,5.3,7.2,11.3,12.3,13.3,14.3,19.1/rA:35FFFNN1CCCC3C3CC3CC3C3C3C3C3CC2HHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8s9;s4;s9;s11;s12;s12;s14;s15;s16s17;s1s2s3s16;s5s13;s6;s6;s7;s7;s8;s8;s10;s11;s11;s13;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265938 0.000000 2.272027 2.261944 0.000000 8.870258 7.845364 7.466272 0.000000 13.710608 12.444483 12.157194 4.925784 0.000000 8.041918 7.216426 6.464942 1.483391 5.965690 0.000000 6.537701 5.691724 5.026295 2.480072 7.281441 1.539382 0.000000 8.738837 7.866667 7.675360 1.479967 5.584746 2.454365 2.961195 0.000000 6.213463 5.513215 5.204361 2.884056 7.781019 2.531145 1.525299 2.545315 0.000000 7.372867 6.646939 6.531674 2.499011 7.067150 2.798256 2.492289 1.511079 1.364989 0.000000 10.299381 9.251817 8.799499 1.475081 3.548602 2.474214 3.809354 2.466321 4.333122 3.813074 0.000000 4.885487 4.444616 4.262135 4.368844 9.256991 3.890861 2.593227 3.921098 1.490341 2.502087 5.822894 0.000000 11.181677 9.922779 9.774470 2.500790 2.664844 3.814797 4.909486 3.098361 5.235218 4.514184 1.556501 6.681796 0.000000 3.715424 3.160738 2.882050 5.179659 10.055487 4.484271 2.973838 5.044139 2.523573 3.752674 6.628469 1.419768 7.508952 0.000000 5.048990 5.014737 5.028994 5.314417 10.071222 4.999728 3.891522 4.517718 2.553042 3.014536 6.714727 1.426048 7.500013 2.433967 0.000000 2.433409 2.439132 2.432829 6.572056 11.450149 5.876675 4.375590 6.329663 3.825574 4.943412 8.027453 2.463715 8.881189 1.413342 2.804826 0.000000 4.201070 4.595664 4.786572 6.676325 11.460260 6.276429 5.042579 5.917636 3.845297 4.409764 8.095876 2.471024 8.870492 2.816920 1.407873 2.428643 0.000000 2.796384 3.391955 3.639762 7.231782 12.107139 6.663149 5.254439 6.714046 4.359054 5.225202 8.690335 2.868809 9.503325 2.459335 2.449680 1.411846 1.412610 0.000000 1.413798 1.426554 1.420521 7.574324 12.364844 6.775210 5.252041 7.537018 5.030859 6.240842 8.995607 3.824813 9.848488 2.509417 4.306139 1.501701 3.810971 2.525508 0.000000 12.574038 11.308983 11.078167 3.804196 1.193481 4.946740 6.194255 4.447574 6.632226 5.913367 2.512354 8.099074 1.471445 8.909383 8.914816 10.296268 10.297480 10.939535 11.232324 0.000000 8.296270 7.759031 6.799740 2.165115 6.282919 1.119444 2.181129 2.734856 2.871091 3.036826 2.860220 4.121476 4.343951 4.836495 5.041908 6.153042 6.314030 6.806837 7.131519 5.344465 0.000000 8.476105 7.554676 6.682734 2.109817 5.787137 1.105035 2.177183 3.396294 3.480123 3.861149 2.618135 4.741219 3.942308 5.091642 5.953078 6.471340 7.165663 7.403899 7.179902 4.874841 1.793368 0.000000 6.036916 5.462008 4.384344 3.428401 8.098538 2.169123 1.107517 3.915884 2.173697 3.326093 4.628002 2.750758 5.861935 2.801772 4.030299 4.083629 5.005410 5.043780 4.824368 7.065652 2.439493 2.548200 0.000000 6.472304 5.274479 4.855147 2.800379 7.324766 2.169328 1.108158 3.471881 2.170699 3.090070 4.072920 3.019671 4.942628 3.060792 4.404992 4.432204 5.445336 5.471919 5.098718 6.233344 3.085266 2.435423 1.782515 0.000000 9.302138 8.267316 8.344531 2.121409 5.336203 3.386448 3.809634 1.108722 3.289167 2.137100 2.792533 4.539847 2.820915 5.655206 5.026509 6.888173 6.380972 7.214024 8.091320 4.186161 3.798614 4.205871 4.843465 4.089526 0.000000 9.375392 8.710677 8.363178 2.160329 5.566249 2.925678 3.665966 1.125579 3.227999 2.151762 2.666702 4.518271 3.410283 5.737717 4.910292 6.972619 6.308727 7.232454 8.246610 4.536930 2.778543 3.855747 4.452149 4.367513 1.782379 0.000000 7.494496 6.883113 6.977276 3.470116 7.698801 3.882426 3.506047 2.208815 2.144401 1.097353 4.665713 2.741233 5.177607 4.105293 2.720839 5.081756 4.048675 5.076185 6.480783 6.556252 4.013222 4.953839 4.250178 4.053917 2.466240 2.589127 0.000000 10.797552 9.939543 9.363181 2.168224 3.614091 2.930270 4.352642 2.706704 4.733254 4.083442 1.118882 6.200665 2.192879 7.129640 6.942192 8.499158 8.340062 9.049893 9.554103 2.765399 2.884014 3.190538 5.057351 4.837658 3.129317 2.416625 4.830169 0.000000 10.470624 9.387012 8.784249 2.102400 3.565549 2.568733 3.965033 3.396031 4.827837 4.577924 1.104606 6.285518 2.172945 6.904028 7.319356 8.316302 8.660672 9.116766 9.143919 2.724351 3.009947 2.228476 4.634294 4.113933 3.806938 3.641516 5.530600 1.790230 0.000000 10.855875 9.417490 9.419063 2.694403 3.212539 3.949908 4.811972 3.439393 5.216399 4.655010 2.177542 6.594618 1.105709 7.272700 7.514309 8.627832 8.828950 9.339786 9.487614 2.117128 4.712781 3.971831 5.802806 4.598020 3.074485 4.043106 5.351029 3.098646 2.518730 0.000000 11.241832 10.031896 10.026673 2.800095 3.194610 4.248394 5.198737 2.829960 5.200278 4.242378 2.206374 6.586750 1.105887 7.557179 7.222358 8.875496 8.589698 9.348471 9.951755 2.100532 4.688943 4.622910 6.208462 5.311835 2.244535 3.050487 4.695344 2.548473 3.099401 1.780598 0.000000 4.049589 3.131463 2.603843 4.946892 9.702448 4.135101 2.609791 5.125071 2.740286 4.058602 6.336142 2.184095 7.236658 1.094023 3.434510 2.167341 3.910718 3.440282 2.692683 8.586826 4.635193 4.531103 2.353247 2.425319 5.758233 5.901346 4.637719 6.942081 6.452704 6.911915 7.436133 0.000000 6.109262 6.084224 6.090388 5.186181 9.724521 5.066491 4.238173 4.147477 2.778267 2.739268 6.485247 2.185369 7.215632 3.430908 1.095013 3.899250 2.162354 3.433016 5.400782 8.590861 4.987838 6.110818 4.514277 4.874846 4.599082 4.353585 2.148232 6.578434 7.212050 7.358839 6.813541 4.349239 0.000000 4.844790 5.460606 5.734214 7.462014 12.135073 7.146906 6.008211 6.554297 4.722274 5.076268 8.838894 3.458040 9.569377 3.911644 2.170914 3.422876 1.094841 2.173202 4.695118 10.981605 7.100866 8.087659 5.995588 6.464826 6.954021 6.830550 4.523539 8.999094 9.476747 9.588783 9.191980 5.005448 2.482884 0.000000 2.447020 3.558382 3.953698 8.324091 13.196425 7.736385 6.314469 7.794886 5.452543 6.299351 9.783425 3.962336 10.586703 3.449230 3.444862 2.179746 2.186919 1.093575 2.742779 12.026725 7.862233 8.451402 6.044263 6.494786 8.270780 8.296171 6.091438 10.138797 10.200235 10.404915 10.418775 4.338631 4.339051 2.516957 0.000000 C15H15F3N2 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 0 0 0 265.16910959999984 AuxInfo=1/0/N:17,13,15,18,10,7,20,11,8,6,14,9,12,16,19,1,2,3,5,4/E:(16,17,18)/CRV:1.3,3.3,4.3,5.3,7.2,11.3,12.3,13.3,14.3,19.1/rA:35FFFNN1CCCC3C3CC3CC3C3C3C3C3CC2HHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s7;s8s9;s4;s9;s11;s12;s12;s14;s15;s16s17;s1s2s3s16;s5s13;s6;s6;s7;s7;s8;s8;s10;s11;s11;s13;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8900969 0.1070841 0.0998513 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= 11325 NPrTT= 58435 LenC2= 9340 LenP2D= 30038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.70D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 218 218 218 218 218 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -988.100742012456 -988.120004137218 -0.019262124762 -988.323453738127 -0.203449600909 -988.303581480421 0.019872257706 -988.390021606133 -0.086440125712 -988.400579635054 -0.010558028921 -988.400985749494 -0.000406114440 -988.401059650687 -0.000073901193 -988.401064283439 -0.000004632751 -988.401123342109 -0.000059058671 -988.401123210496 0.000000131613 -988.401123590264 -0.000000379768 -988.401123667536 -0.000000077272 -988.401123694448 -0.000000026911 -988.401123697045 -0.000000002597 -988.401123697179 -0.000000000134 -988.401123697233 -0.000000000055 -988.401123697 17 9.835946294440e+02 -5.180809101359e+03 1.775000862047e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036454. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 5.12D+02 1.21D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 2.18D+02 3.51D+00. 105 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 8.85D-01 9.37D-02. 105 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 8.06D-04 3.15D-03. 69 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 8.94D-08 4.41D-05. 8 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 9.96D-12 3.04D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 2.42D-15 9.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 500 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.749 3.892 159.162 1.948 5.206 103.471 455.137 -14.531 314.427 6.775 11.631 173.376 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2523.200S 2017-07-12T18:21:35.000+02:00 -24.30778 -24.30408 -24.29925 -14.01878 -14.01318 -10.15391 -9.95472 -9.95298 -9.95271 -9.95230 -9.94784 -9.94431 -9.94005 -9.93648 -9.93555 -9.93307 -9.93284 -9.93254 -9.92267 -9.91636 -1.18793 -1.11465 -1.10658 -0.86995 -0.84127 -0.81590 -0.76713 -0.73682 -0.72395 -0.70629 -0.69639 -0.64509 -0.63068 -0.59631 -0.58303 -0.56814 -0.55740 -0.51783 -0.51440 -0.51393 -0.48796 -0.47572 -0.46529 -0.45304 -0.44745 -0.43588 -0.42825 -0.41795 -0.41157 -0.40113 -0.39423 -0.39023 -0.38842 -0.37707 -0.37108 -0.36688 -0.36118 -0.35929 -0.35474 -0.34849 -0.34526 -0.34266 -0.33662 -0.33172 -0.32047 -0.30619 -0.30384 -0.29319 -0.29216 -0.27521 -0.25646 -0.21848 -0.18757 -0.08814 -0.07446 -0.01954 -0.01821 -0.01335 0.02992 0.04095 0.04991 0.05487 0.06056 0.07023 0.08044 0.09489 0.10188 0.10503 0.10660 0.10841 0.11549 0.12339 0.13249 0.14103 0.14476 0.14581 0.15509 0.15633 0.16397 0.16713 0.17741 0.17882 0.19073 0.19358 0.20466 0.20985 0.21183 0.22719 0.23461 0.23889 0.24688 0.25183 0.25903 0.26905 0.27780 0.28096 0.28783 0.29256 0.29541 0.30127 0.31379 0.31776 0.32315 0.32752 0.33960 0.34161 0.34680 0.35211 0.36196 0.36469 0.37655 0.37788 0.38134 0.38331 0.39502 0.40106 0.41056 0.41636 0.42268 0.42652 0.43380 0.45640 0.46474 0.47001 0.47890 0.49278 0.50267 0.51506 0.52779 0.54122 0.55386 0.57875 0.58610 0.60072 0.60720 0.62089 0.63191 0.63771 0.65725 0.67879 0.68998 0.74534 0.75118 0.76523 0.76867 0.78560 0.79811 0.81739 0.82452 0.84238 0.85977 0.87009 0.88423 0.90748 0.91886 0.93441 0.93497 0.94848 0.96026 0.96727 0.98894 0.99503 1.00909 1.02660 1.03057 1.04979 1.05537 1.08353 1.08972 1.11712 1.12124 1.13422 1.14569 1.16013 1.17773 1.18994 1.20567 1.21155 1.24701 1.28590 1.30510 1.31060 1.34674 1.40001 1.44620 1.45738 1.57296 1.78401 1.84989 2.18051 22.25619 22.40118 22.44392 22.48100 22.53791 22.54369 22.57384 22.58013 22.61677 22.62908 22.66126 22.66486 22.70373 22.73611 22.76901 31.47664 31.52640 52.90351 52.93139 53.05946 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 33 34 35 F F F N N C C 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 -0.163938 -0.165515 -0.168650 -0.087071 -0.015467 -0.410439 -0.513073 -0.395897 0.315218 -0.384693 -0.324447 0.356782 -0.442401 -0.475572 -0.372017 0.286582 -0.222339 -0.375618 0.232765 -0.156577 0.196679 0.223854 0.221057 0.233170 0.229434 0.196266 0.216966 0.198645 0.232246 0.266718 0.255577 0.272184 0.234603 0.236736 0.268229 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 F F F N N C C C C C C C C C C C C C C C -0.163938 -0.165515 -0.168650 -0.087071 -0.015467 0.010094 -0.058846 0.029803 0.315218 -0.167727 0.106444 0.356782 0.079895 -0.203388 -0.137414 0.286582 0.014398 -0.107389 0.232765 -0.156577 0.00000 3.10146789e-01 1.56947336e+00 -3.31458962e-01 2.76749127e+02 3.89203210e+00 1.59161861e+02 1.94811898e+00 5.20628580e+00 1.03471374e+02 -2.6286 -1.0776 -0.0007 -0.0004 -0.0003 9.5124 13.6925 24.0403 39.1653 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3938 23.9485 39.0474 46.3932 64.4629 81.7058 103.8231 126.0169 148.5291 165.7866 196.9556 230.6011 249.9735 273.7653 302.8078 308.0120 337.4194 347.4791 377.3434 393.1468 405.3791 430.7833 448.7106 467.0919 504.2429 524.7442 552.8388 567.2888 608.7751 625.7038 671.8342 697.0264 737.7190 765.9607 775.6547 801.7454 813.1201 827.1159 909.2198 926.1261 936.9173 946.8594 966.0125 974.2811 983.0283 986.6869 991.7292 994.0777 1012.0411 1037.3495 1049.1249 1056.9017 1063.2198 1082.6039 1111.2805 1138.1966 1165.1031 1193.6395 1196.8313 1212.3410 1226.8624 1245.0811 1261.8843 1287.0809 1294.8655 1309.7653 1315.0484 1318.5240 1335.0362 1365.4257 1370.6392 1386.4827 1395.6940 1426.5415 1448.3268 1452.6040 1461.4902 1469.1822 1485.8154 1487.5753 1594.2002 1614.7787 1667.4619 2198.8082 2795.2646 2861.4579 2874.9691 2976.7832 2980.9703 3004.9393 3031.3904 3038.4086 3043.7523 3068.7855 3123.5804 3139.1461 3157.7274 3163.3222 3178.0252 15.2493 6.5455 3.2687 5.7390 3.3855 4.9122 4.9361 6.1558 3.8733 5.7521 3.6031 2.8145 2.7767 4.4927 6.4292 6.1784 3.1410 4.3351 3.4566 5.1759 2.9889 5.7765 4.1297 5.0367 3.7625 8.5013 4.4444 6.1553 11.6997 4.4076 6.7302 1.9901 4.0446 4.7983 1.2188 1.8845 1.7339 1.3743 1.6251 1.4658 3.6104 3.2433 2.8070 2.2897 5.4725 6.3211 1.5636 2.1480 6.0884 3.2416 2.0502 2.1897 2.5412 2.1014 1.7600 2.2184 1.7363 1.1077 1.1722 1.4401 1.5975 1.7971 1.2945 1.2261 1.9697 1.7435 1.4262 1.3949 1.3278 1.5264 2.0963 4.7996 1.5094 3.2947 1.0885 1.1040 1.0841 1.0860 1.1297 2.3700 5.8211 5.9497 6.8455 12.4212 1.0717 1.0709 1.0708 1.0602 1.0829 1.0588 1.0980 1.0918 1.0895 1.1007 1.0904 1.0867 1.0932 1.0914 1.0977 0.0014 0.0022 0.0029 0.0073 0.0083 0.0193 0.0313 0.0576 0.0503 0.0931 0.0823 0.0882 0.1022 0.1984 0.3473 0.3454 0.2107 0.3084 0.2900 0.4714 0.2894 0.6316 0.4899 0.6474 0.5636 1.3792 0.8003 1.1671 2.5547 1.0167 1.7898 0.5697 1.2969 1.6586 0.4320 0.7137 0.6754 0.5539 0.7915 0.7407 1.8673 1.7132 1.5433 1.2806 3.1158 3.6258 0.9061 1.2506 3.6741 2.0552 1.3295 1.4411 1.6925 1.4511 1.2806 1.6933 1.3887 0.9299 0.9893 1.2471 1.4167 1.6414 1.2144 1.1967 1.9458 1.7622 1.4532 1.4288 1.3944 1.6767 2.3203 5.4361 1.7324 3.9503 1.3452 1.3726 1.3643 1.3811 1.4694 3.0900 8.7165 9.1405 11.2142 35.3825 4.9336 5.1662 5.2145 5.5352 5.6696 5.6327 5.9449 5.9384 5.9472 6.1071 6.2683 6.3095 6.4223 6.4349 6.5318 0.1441 1.1721 1.2662 5.4996 2.4226 0.8057 2.5557 1.3899 0.8832 1.3391 1.9262 3.3248 0.5503 0.6329 1.0295 0.7370 9.0069 3.3315 2.9726 2.4228 2.7605 0.6027 3.2639 6.6005 1.9391 1.0766 1.9075 0.7509 18.7311 0.3054 3.8210 23.1095 19.9703 16.2971 2.8533 46.3563 49.4357 4.7271 25.7845 15.8095 8.9539 8.4974 30.2407 8.0380 163.6918 38.5035 16.8174 9.0915 142.3137 3.4787 26.2228 25.6237 91.0780 2.1776 6.3207 67.9770 7.2987 1.7991 9.3020 4.1447 60.1817 81.7564 7.0144 0.7613 131.3033 93.1361 22.6450 8.8508 15.4321 31.7010 7.6524 10.5780 1.1199 25.8659 6.2238 3.4634 17.0673 1.3288 23.6412 6.3655 7.3587 14.2454 18.9599 19.8653 76.4859 41.0751 148.3087 23.4734 31.2996 8.4556 23.1079 18.6858 27.2556 18.7135 19.3707 4.0048 13.1973 1.4864 5.8546 9 9 9 7 7 6 6 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 0.06 0.06 0.51 -0.42 -0.30 -0.09 0.24 0.19 -0.31 0.01 0.00 0.01 0.03 -0.03 0.14 0.00 -0.04 0.03 0.01 -0.01 0.02 0.01 0.02 -0.07 0.01 0.01 -0.05 0.01 0.03 -0.09 0.01 -0.02 0.05 0.01 0.01 -0.06 0.03 0.02 0.06 0.00 0.02 0.00 0.01 0.01 -0.13 0.01 0.02 0.00 0.01 0.02 -0.13 0.01 0.02 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