Gaussian 09 GINC-KIMIK2069 CBGUSER 000263711 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.13879999999983 0 1 AuxInfo=1/0/N:13,14,18,17,19,15,11,12,16,8,9,10,7,6,4,1,2,5,3/E:(1,2)/CRV:6.3,7.3,8.3,9.3,15.1,16.1,17.1,18.1/rA:35O1O1OO1O1NNCCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s1s6s9;s2s6s10;s8;s8;s4s7s9;s3s5s10;s6;s7;s3;s13;s13;s13;s14;s14;s14;s17;s17;s17;s7;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21909.inp" -scrdir="/scratch/" chk=000263711.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000263711 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 16 16 16 16 16 14 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 0 2 2 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 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 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 13 13 13 14 14 14 17 17 17 18 18 18 19 19 19 11 12 16 19 15 16 11 12 17 15 18 29 9 10 13 14 10 11 15 12 16 20 21 22 23 24 25 26 27 28 30 31 32 33 34 35 1.1989 1.2006 1.3833 1.4547 1.2172 1.2025 1.4386 1.4309 1.4767 1.3845 1.4767 1.0202 1.5457 1.5566 1.5039 1.5046 1.5398 1.5198 1.513 1.5246 1.4889 1.1016 1.1027 1.0962 1.1068 1.0985 1.1 1.1058 1.1047 1.1039 1.1022 1.1096 1.1032 1.096 1.0941 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 16 11 11 12 15 15 18 9 9 10 10 13 8 8 10 10 11 8 8 9 9 12 1 1 6 2 2 6 8 8 8 20 20 21 8 8 8 23 23 24 4 4 7 3 3 5 6 6 6 26 26 27 7 7 7 30 30 31 3 3 3 33 33 34 3 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 12 17 17 18 29 29 13 14 13 14 14 11 15 11 15 15 12 16 12 16 16 6 9 9 6 10 10 20 21 22 21 22 22 23 24 25 24 25 25 7 9 9 5 10 10 26 27 28 27 28 28 30 31 32 31 32 32 33 34 35 34 35 35 116.4859 114.6729 122.5651 122.7186 120.6568 122.2453 117.0634 120.3263 116.666 119.2335 118.2817 113.0051 118.6349 119.7459 106.7357 125.6513 114.7184 117.4971 122.1773 106.6972 124.5049 114.5332 123.8416 130.2442 105.9091 124.7155 129.3927 105.8918 110.8618 110.5395 115.1892 107.0706 106.5618 106.1839 110.3305 112.275 114.0786 107.5477 106.4485 105.7554 123.2983 122.5891 114.1125 122.1629 108.0776 129.7587 110.0907 110.199 110.751 108.8365 108.6796 108.2294 110.8679 110.6639 110.4441 107.8889 109.1853 107.695 109.7006 109.3154 102.5692 110.8308 111.6869 112.4029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 19 19 16 16 16 12 12 17 17 11 11 17 17 11 11 11 12 12 12 18 18 29 29 15 15 15 29 29 29 13 13 14 14 13 13 14 14 9 9 9 10 10 10 14 14 14 9 9 9 10 10 10 13 13 13 11 11 15 15 8 8 10 10 15 15 8 8 10 10 11 11 8 8 9 9 16 16 8 8 9 9 12 12 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 16 16 19 19 19 11 11 11 11 12 12 12 12 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 16 16 16 16 16 16 5 10 33 34 35 1 9 1 9 2 10 2 10 26 27 28 26 27 28 4 9 4 9 30 31 32 30 31 32 11 15 11 15 12 16 12 16 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 12 16 12 16 1 6 1 6 1 6 4 7 4 7 4 7 2 6 2 6 2 6 3 5 3 5 3 5 3.3103 -177.0033 55.1827 -66.5359 173.9977 -178.3477 2.4022 -0.6864 -179.9364 176.6875 -3.2576 -0.9698 179.0851 171.5125 51.454 -68.2712 -11.0136 -131.0721 109.2028 -2.2656 177.6317 175.5336 -4.5691 117.8308 -1.8467 -121.0083 -60.0791 -179.7565 61.0818 -14.2401 135.1611 -157.4115 -8.0102 15.8335 -135.8734 159.8974 8.1905 150.2511 -91.1772 29.1635 80.5051 -160.9232 -40.5825 -65.3367 53.235 173.5757 58.1273 178.0764 -61.6293 126.135 -113.9159 6.3783 -87.6711 32.2779 152.5722 -1.3525 135.7217 -140.2079 -3.1337 115.1514 -65.6646 -179.6799 -0.4959 -35.7358 143.4482 -51.4182 128.6837 -124.7987 55.3032 99.121 -80.7772 -112.9894 66.9522 -177.2494 2.6922 40.8433 -139.2151 -144.8725 34.7821 -71.5325 108.1221 62.6542 -117.6911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 210 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= 10731 NPrTT= 55062 LenC2= 9949 LenP2D= 32651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.18D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00205 0.00677 0.00685 0.00695 0.00782 0.00955 0.00974 0.01054 0.01117 0.01170 0.01867 0.01929 0.02178 0.02301 0.03154 0.03323 0.03591 0.03826 0.04285 0.04659 0.05523 0.05650 0.05948 0.05993 0.06038 0.07179 0.07378 0.07589 0.07608 0.08904 0.10204 0.10209 0.10657 0.15029 0.15319 0.15836 0.15990 0.15996 0.16000 0.16000 0.16002 0.16003 0.16007 0.16016 0.16031 0.16057 0.16072 0.16173 0.16424 0.16504 0.18527 0.20138 0.20987 0.22251 0.23845 0.24046 0.24852 0.24962 0.25011 0.25016 0.25395 0.25577 0.26192 0.27665 0.29067 0.29891 0.30176 0.31733 0.31979 0.32642 0.32971 0.33065 0.33072 0.33166 0.33269 0.33337 0.33387 0.33463 0.33544 0.33785 0.33964 0.34118 0.34213 0.34289 0.34498 0.34923 0.35009 0.35475 0.36230 0.38786 0.39616 0.44504 0.48553 0.49282 0.78466 0.98593 1.04231 1.05025 RFO step: Lambda=-4.22971377D-07. 1 2 3 0.00214704 0.00000380 0.00000000 0.00000356 0.00000027 0.00000027 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 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 2.36392 2.36899 2.66229 2.81043 2.39066 2.35316 2.68754 2.67204 2.77204 2.60954 2.77369 1.93997 2.94722 2.95315 2.88388 2.88889 2.93722 2.87623 2.88083 2.87690 2.83883 2.08757 2.08725 2.08240 2.08603 2.08562 2.08230 2.08121 2.08272 2.08590 2.08988 2.08163 2.08849 2.08214 2.08373 2.07624 2.01596 1.98269 2.14514 2.15536 2.12937 2.06766 2.08546 2.12325 2.01681 2.11165 2.03572 1.96697 2.03231 2.09720 1.83978 2.22748 2.01792 2.04254 2.13375 1.84647 2.21704 1.98849 2.16183 2.24343 1.87786 2.18086 2.22544 1.87685 1.91296 1.90895 1.98682 1.88682 1.88267 1.88295 1.90335 1.91858 1.97467 1.90779 1.87778 1.88043 2.16879 2.11555 1.99845 2.14480 1.91065 2.22672 1.88204 1.91599 1.93316 1.92419 1.91594 1.89275 1.94325 1.88231 1.93526 1.90024 1.90117 1.90084 1.91058 1.92494 1.83039 1.91093 1.93998 1.94566 0.10010 -2.99653 1.01789 -1.08572 3.10064 3.08776 -0.04245 -0.05341 3.09957 -3.08460 0.04781 0.05657 -3.09422 3.00503 0.90831 -1.18139 -0.13609 -2.23282 1.96067 -0.03111 3.08025 3.07027 -0.10156 2.05440 -0.02928 -2.10902 -1.04658 -3.13025 1.07319 -0.28970 2.29235 -2.78324 -0.20118 0.30754 -2.29941 2.81375 0.20680 2.74868 -1.46878 0.63868 1.50460 -2.71286 -0.60541 -1.02435 1.04138 -3.13436 1.50090 -2.69101 -0.58804 2.67580 -1.51611 0.58686 -1.04995 1.04133 -3.13889 0.00820 2.41419 -2.45526 -0.04928 2.05487 -1.09880 -3.11072 0.01879 -0.55273 2.57678 -1.07492 2.09589 -2.36525 0.80556 1.51152 -1.60086 -2.06645 1.08463 3.09956 -0.03254 0.58423 -2.54787 -2.51666 0.67258 -1.21257 1.97667 1.14457 -1.94937 -0.00007 -0.00007 0.00005 0.00004 0.00013 0.00009 0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00003 0.00008 0.00005 0.00003 0.00006 0.00011 0.00002 0.00002 0.00003 0.00012 0.00003 0.00000 0.00006 0.00001 0.00001 0.00005 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00001 -0.00009 -0.00002 0.00000 0.00002 0.00006 -0.00006 0.00000 0.00003 -0.00001 0.00004 -0.00003 -0.00003 -0.00004 0.00000 -0.00001 -0.00003 0.00006 -0.00005 -0.00001 -0.00003 -0.00002 0.00006 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00005 -0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00006 -0.00006 0.00007 0.00001 -0.00008 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00006 -0.00001 -0.00003 0.00002 0.00003 0.00000 0.00000 -0.00004 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00004 -0.00005 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00004 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00007 0.00005 0.00003 -0.00003 0.00007 0.00004 -0.00008 -0.00001 0.00004 -0.00006 0.00002 -0.00002 -0.00012 0.00020 0.00010 0.00011 0.00012 0.00006 -0.00007 0.00001 0.00008 0.00001 0.00001 0.00001 0.00005 -0.00004 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00003 0.00000 -0.00014 -0.00006 0.00004 0.00002 0.00011 -0.00019 0.00007 -0.00018 -0.00005 0.00013 0.00029 -0.00012 0.00001 0.00022 -0.00006 -0.00015 -0.00007 0.00012 0.00002 -0.00005 -0.00020 0.00008 -0.00003 -0.00008 0.00010 -0.00007 -0.00002 0.00009 -0.00005 -0.00002 0.00003 -0.00001 0.00001 0.00003 0.00020 -0.00017 -0.00004 -0.00004 0.00007 -0.00001 0.00008 0.00005 -0.00018 -0.00005 -0.00001 0.00004 -0.00004 0.00007 -0.00007 -0.00002 0.00007 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00008 0.00004 0.00003 0.00002 -0.00031 0.00015 -0.00026 -0.00030 -0.00028 -0.00020 0.00039 -0.00026 0.00033 -0.00032 -0.00032 -0.00025 -0.00026 0.00101 0.00102 0.00104 0.00095 0.00095 0.00097 0.00104 -0.00068 0.00093 -0.00079 0.00045 0.00045 0.00045 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1.83956 2.22718 2.01830 2.04236 2.13386 1.84633 2.21644 1.98900 2.16184 2.24321 1.87806 2.18083 2.22533 1.87699 1.91296 1.90893 1.98684 1.88679 1.88261 1.88303 1.90351 1.91847 1.97464 1.90780 1.87778 1.88039 2.16877 2.11567 1.99831 2.14497 1.91050 2.22669 1.88189 1.91611 1.93299 1.92409 1.91620 1.89278 1.94309 1.88224 1.93528 1.90039 1.90126 1.90081 1.91060 1.92489 1.83031 1.91099 1.93999 1.94569 0.09966 -2.99681 1.01683 -1.08683 3.09957 3.08705 -0.04281 -0.05334 3.09999 -3.08442 0.04806 0.05596 -3.09474 3.00819 0.91160 -1.17811 -0.13208 -2.22867 1.96480 -0.03048 3.07950 3.07099 -0.10222 2.05580 -0.02793 -2.10760 -1.04527 -3.12899 1.07452 -0.29076 2.29204 -2.78303 -0.20023 0.30764 -2.30037 2.81413 0.20613 2.75383 -1.46367 0.64389 1.50905 -2.70845 -0.60089 -1.02037 1.04531 -3.13031 1.49643 -2.69542 -0.59261 2.67184 -1.52001 0.58280 -1.05337 1.03796 3.14077 0.00805 2.41400 -2.45537 -0.04942 2.05586 -1.09819 -3.11004 0.01909 -0.55236 2.57677 -1.07537 2.09677 -2.36537 0.80678 1.51166 -1.59938 -2.06676 1.08424 3.09960 -0.03258 0.58478 -2.54740 -2.51841 0.67099 -1.21485 1.97455 1.14199 -1.95180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000032 0.008615 0.002147 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.840789e-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 R32 R33 R34 R35 R36 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 13 13 13 14 14 14 17 17 17 18 18 18 19 19 19 11 12 16 19 15 16 11 12 17 15 18 29 9 10 13 14 10 11 15 12 16 20 21 22 23 24 25 26 27 28 30 31 32 33 34 35 1.2509 1.2536 1.4088 1.4872 1.2651 1.2452 1.4222 1.414 1.4669 1.3809 1.4678 1.0266 1.5596 1.5627 1.5261 1.5287 1.5543 1.522 1.5245 1.5224 1.5022 1.1047 1.1045 1.102 1.1039 1.1037 1.1019 1.1013 1.1021 1.1038 1.1059 1.1015 1.1052 1.1018 1.1027 1.0987 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 16 11 11 12 15 15 18 9 9 10 10 13 8 8 10 10 11 8 8 9 9 12 1 1 6 2 2 6 8 8 8 20 20 21 8 8 8 23 23 24 4 4 7 3 3 5 6 6 6 26 26 27 7 7 7 30 30 31 3 3 3 33 33 34 3 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 12 17 17 18 29 29 13 14 13 14 14 11 15 11 15 15 12 16 12 16 16 6 9 9 6 10 10 20 21 22 21 22 22 23 24 25 24 25 25 7 9 9 5 10 10 26 27 28 27 28 28 30 31 32 31 32 32 33 34 35 34 35 35 115.5061 113.5995 122.9075 123.493 122.0038 118.4685 119.4881 121.6535 115.5548 120.9887 116.638 112.6989 116.4428 120.1607 105.4115 127.625 115.618 117.0291 122.2551 105.7947 127.027 113.9323 123.8638 128.5389 107.5936 124.9542 127.5081 107.5353 109.6045 109.3746 113.8364 108.1068 107.8691 107.8849 109.0538 109.9264 113.1405 109.3082 107.5886 107.7407 124.2623 121.2119 114.5028 122.888 109.4723 127.5819 107.8329 109.7781 110.7619 110.2479 109.7751 108.4464 111.3399 107.8485 110.8821 108.8755 108.9292 108.9103 109.4681 110.291 104.8738 109.4883 111.1525 111.4783 -DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 19 19 16 16 16 12 12 17 17 11 11 17 17 11 11 11 12 12 12 18 18 29 29 15 15 15 29 29 29 13 13 14 14 13 13 14 14 9 9 9 10 10 10 14 14 14 9 9 9 10 10 10 13 13 13 11 11 15 15 8 8 10 10 15 15 8 8 10 10 11 11 8 8 9 9 16 16 8 8 9 9 12 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 16 16 19 19 19 11 11 11 11 12 12 12 12 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 16 16 16 16 16 5 10 33 34 35 1 9 1 9 2 10 2 10 26 27 28 26 27 28 4 9 4 9 30 31 32 30 31 32 11 15 11 15 12 16 12 16 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 12 16 12 16 1 6 1 6 1 6 4 7 4 7 4 7 2 6 2 6 2 6 3 5 3 5 3 5.7353 -171.6885 58.3207 -62.2069 177.6538 176.9156 -2.4323 -3.0599 177.5921 -176.7344 2.739 3.241 -177.2856 172.1758 52.0421 -67.6889 -7.7973 -127.931 112.338 -1.7825 176.4855 175.9133 -5.8187 117.7085 -1.6773 -120.8377 -59.9645 -179.3503 61.4894 -16.5986 131.3421 -159.4677 -11.5269 17.621 -131.7463 161.216 11.8486 157.488 -84.1547 36.5934 86.2071 -155.4356 -34.6875 -58.6909 59.6664 -179.5855 85.9953 -154.1834 -33.6925 153.3122 -86.8665 33.6245 -60.1575 59.6638 180.1548 0.4699 138.3226 -140.676 -2.8233 117.7356 -62.9566 -178.2311 1.0767 -31.6692 147.6386 -61.5882 120.0855 -135.5187 46.155 86.6036 -91.7227 -118.3991 62.145 177.5918 -1.8642 33.4736 -145.9823 -144.1942 38.5358 -69.475 113.255 65.5792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.13879999999983 AuxInfo=1/0/N:13,14,18,17,19,15,11,12,16,8,9,10,7,6,4,1,2,5,3/E:(1,2)/CRV:6.3,7.3,8.3,9.3,15.1,16.1,17.1,18.1/rA:35O1O1OO1O1NNCCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s1s6s9;s2s6s10;s8;s8;s4s7s9;s3s5s10;s6;s7;s3;s13;s13;s13;s14;s14;s14;s17;s17;s17;s7;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.622531 0.000000 4.982948 3.353082 0.000000 3.575884 6.000087 4.590178 0.000000 5.962945 3.806657 2.265113 4.806549 0.000000 2.329871 2.333607 3.739133 4.611484 4.689580 0.000000 3.683197 5.183479 2.948500 2.290992 4.125699 4.055696 0.000000 3.598017 3.577707 3.721079 3.123030 3.181084 3.042453 3.689861 0.000000 2.470186 3.635553 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5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 O 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0.35835 0.21605 0.35223 1.13244 0.85920 0.97610 0.82641 1.20354 1.11906 1.09050 0.36484 0.22259 0.35575 1.13234 0.85932 0.94537 0.89038 1.14232 1.21085 1.08880 0.33971 0.42869 0.25247 1.13243 0.85924 0.97000 0.84490 1.20414 1.07589 1.13451 0.39502 0.28298 0.31741 1.13246 0.85918 0.97586 0.83921 1.14694 1.04994 1.21274 0.31823 0.29051 0.34067 1.15929 0.83092 0.82882 0.71361 1.01839 0.97307 1.06966 0.19478 0.07106 0.34277 1.15917 0.83116 0.82445 0.71638 1.02543 1.06278 1.01993 0.23781 0.30358 0.21159 1.17436 0.81389 0.74227 0.44561 0.92813 0.82509 0.82351 -0.06302 0.08320 -0.11349 1.17419 0.81378 0.72557 0.57453 0.90037 0.83213 0.91802 0.11445 -0.11540 0.09401 1.17414 0.81382 0.72074 0.57021 0.88502 0.85538 0.92651 0.12252 -0.08680 0.07128 1.17449 0.81388 0.79135 0.21817 0.85675 0.85866 0.79429 0.13959 0.07731 0.15462 1.17448 0.81390 0.79157 0.20527 0.85841 0.86048 0.79024 0.14886 0.07114 0.14818 1.17417 0.81425 0.72367 0.72902 0.88060 0.93809 0.92425 0.15551 0.23297 0.20642 1.17415 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12.8980 44.4231 -707.1073 -546.8013 -516.2461 0.1423 -83.0437 22.9929 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 0 252.13879999999983 AuxInfo=1/0/N:13,14,18,17,19,15,11,12,16,8,9,10,7,6,4,1,2,5,3/E:(1,2)/CRV:6.3,7.3,8.3,9.3,15.1,16.1,17.1,18.1/rA:35O1O1OO1O1NNCCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s1s6s9;s2s6s10;s8;s8;s4s7s9;s3s5s10;s6;s7;s3;s13;s13;s13;s14;s14;s14;s17;s17;s17;s7;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.687118 0.000000 5.126566 3.345885 0.000000 3.438007 6.099948 4.822724 0.000000 6.076968 3.718933 2.332505 5.182532 0.000000 2.360106 2.366854 3.889678 4.599774 4.717068 0.000000 3.837909 5.231353 3.018370 2.339734 4.233456 4.215252 0.000000 3.626949 3.635754 3.772407 3.222374 3.203687 3.011622 3.659901 0.000000 2.500790 3.679018 3.256368 2.433768 3.702142 2.376503 2.444807 1.559602 0.000000 3.674501 2.492645 2.377501 3.791699 2.467620 2.369421 3.198421 1.562739 1.554309 0.000000 1.250934 3.567399 4.059022 3.306534 4.883223 1.422184 3.340299 2.619742 1.522036 2.447415 0.000000 3.557619 1.253615 2.979504 4.883160 3.495050 1.413982 4.196643 2.630998 2.453914 1.522389 2.373200 0.000000 3.873976 3.881180 5.051906 4.251421 4.332328 3.204109 5.046929 1.526084 2.694315 2.688286 3.063078 3.067943 0.000000 4.837300 4.862246 4.247712 3.219681 3.103208 4.502672 3.905405 1.528733 2.612731 2.630858 3.958695 3.982280 2.542930 0.000000 3.053261 5.022876 3.607476 1.265081 4.259121 3.700414 1.380909 2.673101 1.524468 2.762786 2.578187 3.840134 3.932093 2.997874 0.000000 4.984406 2.996296 1.408822 4.476841 1.245238 3.648911 3.317901 2.684154 2.735832 1.502242 3.797276 2.535719 3.932250 3.063490 3.390147 0.000000 2.923166 2.948886 5.075138 5.843982 6.020141 1.466903 5.483716 4.374332 3.790782 3.787540 2.537956 2.537784 4.226245 5.894384 5.025500 4.977060 0.000000 4.901948 6.655951 4.116852 2.878127 5.331905 5.611938 1.467774 4.984336 3.835384 4.639791 4.648627 5.652800 6.370334 4.960198 2.491915 4.572141 6.803095 0.000000 6.587122 4.359242 1.487214 6.020404 2.744043 5.302321 4.062689 5.073555 4.698764 3.751316 5.542330 4.293094 6.355664 5.289313 4.868577 2.449698 6.389306 4.823356 0.000000 4.942220 4.026472 5.395181 5.140129 4.242183 3.954709 5.819030 2.163467 3.573556 3.160783 4.055833 3.506837 1.104697 2.780306 4.794099 4.131185 4.899969 7.144221 6.551621 0.000000 3.980576 4.939023 5.892654 4.091421 5.179240 3.925894 5.379595 2.160389 3.148922 3.562869 3.467553 4.044530 1.104524 2.784392 4.106396 4.802295 4.863013 6.573890 7.217240 1.788506 0.000000 3.457880 3.437600 5.211256 4.738508 4.850325 2.546673 5.344076 2.214151 2.900523 2.880335 2.711418 2.693501 1.101957 3.522567 4.301935 4.267979 3.300663 6.725808 6.572223 1.783738 1.783777 0.000000 4.923004 5.746786 5.206963 2.981325 4.193539 5.045888 4.305052 2.158098 3.070270 3.514428 4.278799 4.777871 2.783758 1.103880 3.202437 4.110090 6.374225 5.193766 6.284141 3.129539 2.568639 3.804709 0.000000 5.737646 4.983452 4.633037 4.318385 2.950820 5.073355 4.846525 2.169135 3.511271 3.107761 4.775545 4.333859 2.793208 1.103665 4.053584 3.297127 6.407587 5.902375 5.500565 2.574557 3.142149 3.812716 1.800638 0.000000 5.129802 5.156489 3.761531 3.002766 2.778224 4.866261 3.280961 2.207988 2.752239 2.776562 4.254963 4.280984 3.516784 1.101906 2.684097 2.768468 6.320941 4.179027 4.653884 3.800511 3.801019 4.394122 1.779853 1.781406 0.000000 3.973320 2.495676 5.101326 6.671484 6.004259 2.086678 6.074753 4.857199 4.443787 4.061790 3.412495 2.592180 4.700541 6.353092 5.745391 5.044953 1.101329 7.425958 6.267075 5.173788 5.484883 3.778952 6.962078 6.722916 6.763572 0.000000 2.825486 3.760088 5.372685 5.965160 6.656250 2.112017 5.474848 5.060951 4.175836 4.405734 2.793386 3.291609 5.079852 6.539830 5.164951 5.517998 1.102128 6.658946 6.656839 5.854564 5.618157 4.214814 6.971685 7.169045 6.850626 1.807697 0.000000 3.066066 3.641939 5.964259 6.118126 6.640152 2.125597 6.151361 4.586252 4.213239 4.351215 2.911449 3.215974 4.083835 6.102985 5.481617 5.678086 1.103813 7.465488 7.321623 4.748950 4.560449 3.039289 6.442972 6.584295 6.684071 1.803861 1.789682 0.000000 4.045370 4.560658 2.109114 3.234052 3.741457 3.887011 1.026588 3.722616 2.551553 2.835676 3.346835 3.673264 5.115819 4.141747 2.076604 2.722729 5.124545 2.166025 3.170573 5.801914 5.641754 5.312432 4.757893 4.948202 3.536856 5.558879 5.138546 5.924169 0.000000 5.872222 7.032711 4.124963 3.610979 5.169983 6.314845 2.135134 5.414454 4.472802 5.009129 5.471689 6.134002 6.884684 5.158773 3.213237 4.614224 7.569206 1.105915 4.515708 7.537350 7.144660 7.337767 5.473169 5.977882 4.215950 8.093679 7.495775 8.277515 2.565415 0.000000 4.936227 7.271855 4.984793 2.399820 5.912028 6.006510 2.087795 5.108666 4.047511 5.092092 4.857036 6.173712 6.397456 4.950177 2.540410 5.213196 7.198086 1.101550 5.782256 7.215335 6.414093 6.822695 4.944897 5.952629 4.243338 7.930219 7.066171 7.728151 3.018483 1.795739 0.000000 5.058755 7.006064 4.531588 3.655169 6.096110 5.867684 2.128897 5.759793 4.442225 5.255747 4.960175 6.047040 7.087717 5.925348 3.225487 5.226298 6.897045 1.105179 5.175983 7.916996 7.317795 7.304978 6.176277 6.879039 5.198985 7.516938 6.581980 7.616599 2.566471 1.799292 1.795530 0.000000 7.148352 4.142611 2.125576 6.816691 2.729187 5.555451 5.008457 5.383784 5.245142 4.040726 6.023800 4.376792 6.508419 5.642478 5.656161 2.713940 6.545777 5.875451 1.101820 6.543282 7.458098 6.684593 6.704863 5.661934 5.142882 6.253551 6.928120 7.456781 4.108831 5.583299 6.802036 6.249219 0.000000 7.069266 5.190190 2.136600 5.938545 2.722725 6.001904 4.085702 5.252996 4.985253 4.161278 6.047687 4.999970 6.627797 5.148885 4.916433 2.755335 7.206232 4.632611 1.102662 6.787854 7.402237 7.009086 6.095311 5.325266 4.354637 7.173196 7.492598 8.082500 3.377784 4.104600 5.530411 5.120424 1.800142 0.000000 6.787857 4.845639 2.063445 6.425159 3.808597 5.620120 4.247986 5.826482 5.201566 4.433338 5.858172 4.788736 7.110306 6.154700 5.252485 3.329767 6.572099 4.833277 1.098698 7.406805 7.954308 7.223360 7.098564 6.473841 5.492195 6.441623 6.670954 7.581038 3.301624 4.549143 5.883050 4.952918 1.815162 1.819387 0.000000 0.4234555 0.3893864 0.3089957 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= 217 218 218 218 219 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 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= 10731 NPrTT= 55062 LenC2= 9908 LenP2D= 32447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.19D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 219 219 219 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -950.819160359214 -950.340171275833 0.478989083381 -951.160701751508 -0.820530475676 -951.270794117295 -0.110092365787 -951.297757673952 -0.026963556656 -951.318702246112 -0.020944572160 -951.320588961245 -0.001886715133 -951.320681097382 -0.000092136137 -951.320692740773 -0.000011643391 -951.320793558692 -0.000100817919 -951.320792439188 0.000001119504 -951.320794220989 -0.000001781802 -951.320794285882 -0.000000064893 -951.320794317841 -0.000000031959 -951.320794323015 -0.000000005174 -951.320794323237 -0.000000000222 -951.320794323257 -0.000000000020 -951.320794323220 0.000000000037 -951.320794323 18 9.479482092256e+02 -5.432946976808e+03 1.929456384543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.73714192e-01 -5.77165636e-01 1.17703792e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 8 7 7 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 1 0.023733157 0.074053880 0.013758568 0.022867727 -0.072617969 0.015663867 0.010731940 0.009405336 0.014093332 -0.014515791 0.048834185 -0.047542179 -0.033428432 -0.041242440 -0.046309631 0.005355607 -0.002354964 0.004454143 -0.010990871 0.012084257 0.002173100 0.006648126 -0.003195843 0.004929687 -0.001416735 0.002382570 0.003516183 0.004993273 -0.001406015 -0.004071991 -0.018464594 -0.082421565 -0.010063424 -0.020510356 0.079734427 -0.012448112 0.012706107 0.000938212 -0.009148735 -0.017509967 0.005560571 -0.010708230 0.008696962 -0.044214785 0.044277553 0.028650542 0.034647167 0.030386200 -0.000242754 0.000860281 -0.001379169 0.000938093 0.002845342 -0.001208429 -0.000857349 -0.001773112 0.007504091 -0.001757039 -0.002489264 -0.001235162 -0.001927928 0.001693276 -0.001265353 0.001986133 0.000367303 0.005020374 0.002723687 -0.000668799 0.000439730 0.004348356 -0.003249918 -0.000961171 -0.000264908 0.000526195 0.001870595 -0.003927161 0.001016468 -0.003495629 -0.001206451 0.000264623 -0.001941164 0.000291769 0.000546334 -0.000153274 0.004881178 -0.004403599 -0.002956165 -0.002197767 -0.001443489 0.000916866 0.004727532 -0.005877820 0.001512226 -0.000402694 0.000111062 0.001934907 -0.002353960 -0.004399448 -0.000081099 -0.006862462 -0.001024596 -0.000865724 -0.005442971 -0.003087868 0.003383216 0.082421565 0.020751404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -951.341927938447 -951.341944072115 -0.000016133668 -951.341943751055 0.000000321061 -951.341944135588 -0.000000384533 -951.341944149021 -0.000000013433 -951.341944151178 -0.000000002156 -951.341944151405 -0.000000000227 -951.341944151434 -0.000000000030 -951.341944151400 0.000000000034 -951.341944151 9 9.470238876160e+02 -5.394843459184e+03 1.910958961859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.835785 -18.789792 -18.775090 -18.772224 -18.741222 -14.072286 -14.035996 -10.059856 -10.038902 -10.034887 -10.015100 -9.970577 -9.969092 -9.968665 -9.963497 -9.945113 -9.933423 -9.905998 -9.899565 -1.034316 -0.997441 -0.977191 -0.958566 -0.954621 -0.900326 -0.852435 -0.837111 -0.715823 -0.700437 -0.681057 -0.659690 -0.640674 -0.638653 -0.594268 -0.571328 -0.548329 -0.533779 -0.509530 -0.475159 -0.467026 -0.453230 -0.447356 -0.436086 -0.433676 -0.429151 -0.412758 -0.407404 -0.402461 -0.399801 -0.392503 -0.384353 -0.372093 -0.368889 -0.366492 -0.362926 -0.359657 -0.357842 -0.351514 -0.348856 -0.337269 -0.332993 -0.326233 -0.299246 -0.285067 -0.278810 -0.255667 -0.254009 -0.249004 -0.229767 -0.223547 -0.211401 -0.093491 -0.083441 -0.045144 -0.023061 0.012350 0.050607 0.065361 0.071651 0.078966 0.084193 0.087903 0.093457 0.101304 0.113003 0.115114 0.121560 0.130842 0.134102 0.135230 0.144254 0.149069 0.154904 0.157844 0.161594 0.167525 0.173295 0.174282 0.182677 0.189411 0.195847 0.199769 0.203718 0.209598 0.211222 0.219418 0.220810 0.231275 0.237497 0.244392 0.251705 0.257120 0.262162 0.270636 0.282339 0.290846 0.305691 0.306663 0.313664 0.323925 0.328471 0.335855 0.349369 0.354300 0.361397 0.371165 0.374656 0.383091 0.398888 0.406201 0.412141 0.423984 0.439971 0.447513 0.462522 0.469945 0.485165 0.498523 0.505504 0.512013 0.518565 0.527253 0.540752 0.548099 0.555606 0.569994 0.588776 0.610205 0.620506 0.640936 0.653534 0.679747 0.717343 0.747333 0.765261 0.788272 0.801618 0.805368 0.812012 0.814039 0.832360 0.838300 0.841824 0.849881 0.867668 0.882153 0.894920 0.911933 0.918802 0.930748 0.937476 0.950964 0.962036 0.991438 1.012339 1.035157 1.040014 1.061406 1.067775 1.072014 1.078595 1.095259 1.101151 1.106589 1.120589 1.140321 1.144137 1.163011 1.178053 1.184153 1.199032 1.217671 1.257603 1.312846 1.337571 1.358131 1.406539 1.449274 1.635851 1.695974 1.707456 1.760093 1.770602 22.313348 22.438384 22.485349 22.526587 22.533828 22.539804 22.552669 22.574287 22.631760 22.645748 22.674241 22.680681 31.471439 31.485487 41.474221 41.530575 41.538147 41.551711 41.578651 29.116029 29.116385 29.116906 29.116745 29.117145 22.043968 22.045695 15.955550 15.955870 15.955778 15.956227 15.958398 15.953039 15.958478 15.953218 15.957112 15.957928 15.955619 15.955594 2.485841 2.345995 2.648802 2.820931 2.476149 2.171665 2.101631 1.664716 1.480315 1.646144 1.545066 1.588962 1.721784 1.425221 1.794496 1.589786 1.583485 1.563588 1.673469 1.539106 1.393976 1.233835 1.447932 1.614697 1.781009 1.416900 1.500496 1.525316 1.605652 1.580071 1.492696 1.758009 1.635732 1.658063 1.506818 1.339241 1.430641 1.445960 1.122679 1.850040 1.510206 2.077632 1.356547 1.666238 2.228041 1.783129 2.384228 2.107039 2.259988 2.364419 2.018410 2.403468 2.202690 2.319662 2.182577 2.273887 1.989234 1.625620 1.526778 1.288821 1.687777 1.745649 1.480708 1.373564 1.261748 1.103129 1.344138 1.735771 1.350787 1.685615 1.119803 1.275590 1.257393 1.231876 1.367013 1.474439 1.111681 1.302581 1.392937 1.721530 1.762913 1.737411 1.761617 1.457963 1.304997 1.738867 2.064345 1.832155 1.538329 1.556911 1.446327 1.800997 1.675803 1.640341 1.684604 1.773472 1.791232 1.924924 2.388744 1.572478 1.963554 1.847536 1.883127 2.634978 1.784755 2.087098 2.353481 1.960031 2.141389 1.681233 2.780413 2.218154 2.044806 2.173291 2.319264 2.176350 2.430822 3.152002 2.225935 2.918209 2.909117 2.167476 2.101670 2.523760 1.985953 2.100076 2.053111 2.189694 2.178782 2.181715 2.033857 2.334413 2.472320 2.519069 2.389780 2.594516 2.661879 2.702377 2.694015 2.721636 2.507296 2.720207 2.659335 2.891197 2.852144 2.929711 2.912343 2.813514 2.866457 2.853596 2.783547 2.854372 2.918101 2.960169 2.911668 2.794281 2.752998 2.601587 2.620285 2.609867 2.746082 2.684562 2.742608 2.655036 2.705198 2.811903 2.848942 2.817846 2.823090 2.780629 2.785705 2.905743 3.095984 2.879194 3.169022 2.856472 3.424540 3.786895 4.058073 5.083718 5.158267 5.188411 5.228663 5.455456 57.416037 57.407626 57.391249 57.400798 57.394948 57.392611 57.404653 57.404876 57.405065 57.399342 57.382687 57.382696 80.074900 80.073565 105.849320 105.842479 105.843273 105.838043 105.841692 9.470238876160D+02 PT4842.100S Tue Mar 6 10:50:12 2018 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 O O O O O N N 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 H -0.133304 -0.150422 -0.290241 -0.216508 -0.165736 -0.202366 -0.392288 0.340456 -0.031650 -0.052827 0.120898 0.137486 -0.778965 -0.768787 0.157917 0.123325 -0.606214 -0.615483 -0.502267 0.237458 0.241611 0.230216 0.269984 0.230754 0.251230 0.259929 0.251048 0.246517 0.347292 0.222500 0.275849 0.232771 0.256841 0.240193 0.232784 0.00000 -14.07229 -14.03600 -10.05986 -10.03890 -10.03489 -10.01510 -9.97058 -9.96909 -9.96866 -9.96350 -9.94511 -9.93342 -9.90600 -9.89956 -1.03432 -0.99744 -0.97719 -0.95857 -0.95462 -0.90033 -0.85243 -0.83711 -0.71582 -0.70044 -0.68106 -0.65969 -0.64067 -0.63865 -0.59427 -0.57133 -0.54833 -0.53378 -0.50953 -0.47516 -0.46703 -0.45323 -0.44736 -0.43609 -0.43368 -0.42915 -0.41276 -0.40740 -0.40246 -0.39980 -0.39250 -0.38435 -0.37209 -0.36889 -0.36649 -0.36293 -0.35966 -0.35784 -0.35151 -0.34886 -0.33727 -0.33299 -0.32623 -0.29925 -0.28507 -0.27881 -0.25567 -0.25401 -0.24900 -0.22977 -0.22355 -0.21140 -0.09349 -0.08344 -0.04514 -0.02306 0.01235 0.05061 0.06536 0.07165 0.07897 0.08419 0.08790 0.09346 0.10130 0.11300 0.11511 0.12156 0.13084 0.13410 0.13523 0.14425 0.14907 0.15490 0.15784 0.16159 0.16753 0.17329 0.17428 0.18268 0.18941 0.19585 0.19977 0.20372 0.20960 0.21122 0.21942 0.22081 0.23128 0.23750 0.24439 0.25170 0.25712 0.26216 0.27064 0.28234 0.29085 0.30569 0.30666 0.31366 0.32392 0.32847 0.33586 0.34937 0.35430 0.36140 0.37117 0.37466 0.38309 0.39889 0.40620 0.41214 0.42398 0.43997 0.44751 0.46252 0.46994 0.48517 0.49852 0.50550 0.51201 0.51856 0.52725 0.54075 0.54810 0.55561 0.56999 0.58878 0.61020 0.62051 0.64094 0.65353 0.67975 0.71734 0.74733 0.76526 0.78827 0.80162 0.80537 0.81201 0.81404 0.83236 0.83830 0.84182 0.84988 0.86767 0.88215 0.89492 0.91193 0.91880 0.93075 0.93748 0.95096 0.96204 0.99144 1.01234 1.03516 1.04001 1.06141 1.06778 1.07201 1.07859 1.09526 1.10115 1.10659 1.12059 1.14032 1.14414 1.16301 1.17805 1.18415 1.19903 1.21767 1.25760 1.31285 1.33757 1.35813 1.40654 1.44927 1.63585 1.69597 1.70746 1.76009 1.77060 22.31335 22.43838 22.48535 22.52659 22.53383 22.53980 22.55267 22.57429 22.63176 22.64575 22.67424 22.68068 31.47144 31.48549 41.47422 41.53058 41.53815 41.55171 41.57865 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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0.000007228 -0.000033292 -0.000000302 -0.000028649 0.000009996 -0.000015835 -0.000001434 -0.000006245 0.000009918 252.13879999999983 AuxInfo=1/0/N:13,14,18,17,19,15,11,12,16,8,9,10,7,6,4,1,2,5,3/E:(1,2)/CRV:6.3,7.3,8.3,9.3,15.1,16.1,17.1,18.1/rA:35O1O1OO1O1NNCCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s1s6s9;s2s6s10;s8;s8;s4s7s9;s3s5s10;s6;s7;s3;s13;s13;s13;s14;s14;s14;s17;s17;s17;s7;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000263711 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H16N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.13879999999983 0 1 AuxInfo=1/0/N:13,14,18,17,19,15,11,12,16,8,9,10,7,6,4,1,2,5,3/E:(1,2)/CRV:6.3,7.3,8.3,9.3,15.1,16.1,17.1,18.1/rA:35O1O1OO1O1NNCCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s1s6s9;s2s6s10;s8;s8;s4s7s9;s3s5s10;s6;s7;s3;s13;s13;s13;s14;s14;s14;s17;s17;s17;s7;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11255.inp" -scrdir="/scratch/" chk=000263711-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 000263711 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 16 16 16 16 16 14 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 0 2 2 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 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| 0.000668 0.000119 0.159525 0.029326 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.815288e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1585.5186333847 222 520 222 71 71 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 0 252.13879999999983 AuxInfo=1/0/N:13,14,18,17,19,15,11,12,16,8,9,10,7,6,4,1,2,5,3/E:(1,2)/CRV:6.3,7.3,8.3,9.3,15.1,16.1,17.1,18.1/rA:35O1O1OO1O1NNCCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s1s6s9;s2s6s10;s8;s8;s4s7s9;s3s5s10;s6;s7;s3;s13;s13;s13;s14;s14;s14;s17;s17;s17;s7;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.687118 0.000000 5.126566 3.345885 0.000000 3.438006 6.099949 4.822724 0.000000 6.076967 3.718933 2.332506 5.182533 0.000000 2.360106 2.366855 3.889679 4.599774 4.717068 0.000000 3.837909 5.231353 3.018369 2.339734 4.233457 4.215252 0.000000 3.626949 3.635754 3.772407 3.222374 3.203687 3.011622 3.659901 0.000000 2.500790 3.679018 3.256368 2.433768 3.702141 2.376502 2.444807 1.559602 0.000000 3.674501 2.492645 2.377501 3.791700 2.467620 2.369421 3.198420 1.562739 1.554308 0.000000 1.250934 3.567400 4.059022 3.306534 4.883223 1.422184 3.340299 2.619743 1.522036 2.447416 0.000000 3.557619 1.253615 2.979504 4.883160 3.495050 1.413981 4.196643 2.630999 2.453914 1.522389 2.373200 0.000000 3.873976 3.881181 5.051906 4.251421 4.332328 3.204109 5.046929 1.526085 2.694316 2.688286 3.063078 3.067944 0.000000 4.837300 4.862246 4.247712 3.219682 3.103208 4.502672 3.905406 1.528732 2.612731 2.630858 3.958696 3.982281 2.542930 0.000000 3.053260 5.022876 3.607476 1.265082 4.259121 3.700413 1.380908 2.673101 1.524468 2.762785 2.578186 3.840134 3.932093 2.997875 0.000000 4.984406 2.996296 1.408822 4.476842 1.245238 3.648911 3.317902 2.684153 2.735832 1.502242 3.797276 2.535719 3.932250 3.063491 3.390148 0.000000 2.923167 2.948886 5.075138 5.843982 6.020141 1.466904 5.483716 4.374333 3.790782 3.787540 2.537956 2.537784 4.226246 5.894385 5.025500 4.977060 0.000000 4.901948 6.655952 4.116853 2.878127 5.331905 5.611938 1.467774 4.984336 3.835384 4.639791 4.648627 5.652800 6.370334 4.960199 2.491915 4.572142 6.803095 0.000000 6.587121 4.359241 1.487213 6.020404 2.744043 5.302321 4.062688 5.073554 4.698763 3.751316 5.542329 4.293094 6.355664 5.289313 4.868577 2.449697 6.389306 4.823357 0.000000 4.942220 4.026472 5.395181 5.140129 4.242182 3.954708 5.819030 2.163467 3.573556 3.160783 4.055833 3.506837 1.104696 2.780305 4.794099 4.131184 4.899968 7.144221 6.551621 0.000000 3.980576 4.939024 5.892654 4.091421 5.179240 3.925893 5.379595 2.160389 3.148922 3.562869 3.467553 4.044530 1.104524 2.784392 4.106396 4.802295 4.863013 6.573890 7.217240 1.788506 0.000000 3.457879 3.437601 5.211256 4.738508 4.850324 2.546673 5.344076 2.214151 2.900523 2.880335 2.711418 2.693500 1.101957 3.522567 4.301935 4.267978 3.300663 6.725807 6.572222 1.783738 1.783777 0.000000 4.923004 5.746787 5.206964 2.981325 4.193539 5.045888 4.305052 2.158098 3.070270 3.514428 4.278800 4.777872 2.783758 1.103880 3.202438 4.110091 6.374225 5.193766 6.284141 3.129540 2.568640 3.804709 0.000000 5.737646 4.983452 4.633037 4.318385 2.950819 5.073355 4.846525 2.169135 3.511271 3.107760 4.775546 4.333860 2.793208 1.103665 4.053585 3.297127 6.407587 5.902376 5.500564 2.574558 3.142150 3.812716 1.800639 0.000000 5.129802 5.156490 3.761532 3.002766 2.778224 4.866261 3.280961 2.207987 2.752239 2.776562 4.254963 4.280985 3.516784 1.101906 2.684098 2.768469 6.320941 4.179027 4.653884 3.800511 3.801019 4.394122 1.779852 1.781406 0.000000 3.973320 2.495676 5.101327 6.671484 6.004259 2.086679 6.074753 4.857200 4.443787 4.061790 3.412495 2.592180 4.700542 6.353092 5.745391 5.044953 1.101329 7.425958 6.267075 5.173787 5.484883 3.778951 6.962079 6.722916 6.763572 0.000000 2.825486 3.760088 5.372685 5.965160 6.656249 2.112017 5.474848 5.060952 4.175836 4.405734 2.793386 3.291608 5.079853 6.539830 5.164950 5.517998 1.102129 6.658946 6.656838 5.854564 5.618157 4.214813 6.971686 7.169045 6.850627 1.807697 0.000000 3.066066 3.641939 5.964259 6.118126 6.640151 2.125597 6.151360 4.586252 4.213239 4.351215 2.911449 3.215974 4.083835 6.102985 5.481616 5.678085 1.103812 7.465488 7.321622 4.748949 4.560449 3.039288 6.442973 6.584295 6.684070 1.803861 1.789682 0.000000 4.045369 4.560659 2.109115 3.234053 3.741458 3.887010 1.026587 3.722615 2.551553 2.835676 3.346835 3.673264 5.115819 4.141748 2.076603 2.722729 5.124545 2.166025 3.170573 5.801914 5.641754 5.312432 4.757893 4.948202 3.536856 5.558880 5.138546 5.924168 0.000000 5.872222 7.032711 4.124963 3.610980 5.169983 6.314845 2.135134 5.414454 4.472802 5.009128 5.471690 6.134002 6.884684 5.158774 3.213238 4.614224 7.569207 1.105916 4.515708 7.537350 7.144661 7.337766 5.473169 5.977882 4.215950 8.093680 7.495775 8.277515 2.565415 0.000000 4.936227 7.271856 4.984793 2.399820 5.912029 6.006509 2.087796 5.108665 4.047511 5.092092 4.857036 6.173713 6.397456 4.950178 2.540410 5.213197 7.198086 1.101550 5.782256 7.215335 6.414093 6.822694 4.944897 5.952629 4.243338 7.930220 7.066171 7.728150 3.018483 1.795740 0.000000 5.058755 7.006064 4.531588 3.655169 6.096110 5.867684 2.128897 5.759793 4.442225 5.255746 4.960174 6.047039 7.087717 5.925348 3.225486 5.226299 6.897045 1.105179 5.175982 7.916995 7.317795 7.304977 6.176277 6.879039 5.198985 7.516938 6.581980 7.616598 2.566470 1.799292 1.795530 0.000000 7.148351 4.142610 2.125576 6.816692 2.729187 5.555451 5.008457 5.383784 5.245141 4.040726 6.023800 4.376792 6.508419 5.642479 5.656161 2.713940 6.545778 5.875451 1.101820 6.543282 7.458098 6.684593 6.704863 5.661933 5.142883 6.253551 6.928119 7.456781 4.108831 5.583299 6.802036 6.249219 0.000000 7.069265 5.190190 2.136600 5.938545 2.722725 6.001904 4.085701 5.252995 4.985252 4.161278 6.047686 4.999970 6.627797 5.148885 4.916432 2.755335 7.206232 4.632611 1.102662 6.787853 7.402237 7.009086 6.095311 5.325266 4.354637 7.173196 7.492597 8.082499 3.377784 4.104599 5.530411 5.120423 1.800142 0.000000 6.787857 4.845639 2.063445 6.425159 3.808597 5.620121 4.247986 5.826481 5.201565 4.433338 5.858172 4.788736 7.110307 6.154701 5.252485 3.329767 6.572100 4.833277 1.098698 7.406804 7.954308 7.223360 7.098564 6.473840 5.492196 6.441624 6.670954 7.581038 3.301624 4.549143 5.883050 4.952917 1.815162 1.819387 0.000000 C12H16N2O5 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 0 252.13879999999983 AuxInfo=1/0/N:13,14,18,17,19,15,11,12,16,8,9,10,7,6,4,1,2,5,3/E:(1,2)/CRV:6.3,7.3,8.3,9.3,15.1,16.1,17.1,18.1/rA:35O1O1OO1O1NNCCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s1s6s9;s2s6s10;s8;s8;s4s7s9;s3s5s10;s6;s7;s3;s13;s13;s13;s14;s14;s14;s17;s17;s17;s7;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4234555 0.3893864 0.3089957 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= 10731 NPrTT= 55062 LenC2= 9908 LenP2D= 32447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.19D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 219 219 219 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -950.815251934330 -950.875278656927 -0.060026722597 -951.106293021007 -0.231014364079 -949.440044959027 1.666248061980 -951.175634613596 -1.735589654569 -951.233356969411 -0.057722355815 -951.298677451996 -0.065320482585 -951.337958689132 -0.039281237136 -951.341518420725 -0.003559731593 -951.341816106704 -0.000297685979 -951.341851126548 -0.000035019844 -951.341855834304 -0.000004707756 -951.341891812712 -0.000035978409 -951.341890193855 0.000001618857 -951.341892432291 -0.000002238436 -951.341892443317 -0.000000011026 -951.341892470537 -0.000000027220 -951.341892472241 -0.000000001704 -951.341892472508 -0.000000000266 -951.341892472504 0.000000000004 -951.341892472512 -0.000000000008 -951.341892473 21 9.470240930295e+02 -5.394843810684e+03 1.910959191798e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922918. 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= 24753 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= 1.07D-14 1.00D-09 XBig12= 3.29D+02 1.09D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 2.20D+02 3.48D+00. 105 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 7.16D-01 5.72D-02. 105 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 3.11D-04 1.09D-03. 71 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 2.80D-08 1.44D-05. 10 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 3.12D-12 1.77D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.15D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 504 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.960 -3.073 162.425 0.381 -0.978 146.436 236.008 -15.642 356.134 -7.677 3.990 269.515 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3368.600S Tue Mar 6 11:05:26 2018 -18.83578 -18.78979 -18.77508 -18.77222 -18.74121 -14.07227 -14.03599 -10.05985 -10.03890 -10.03488 -10.01509 -9.97058 -9.96908 -9.96867 -9.96349 -9.94511 -9.93343 -9.90601 -9.89958 -1.03431 -0.99744 -0.97719 -0.95856 -0.95462 -0.90032 -0.85243 -0.83711 -0.71582 -0.70043 -0.68105 -0.65969 -0.64067 -0.63866 -0.59426 -0.57133 -0.54832 -0.53378 -0.50953 -0.47515 -0.46703 -0.45323 -0.44735 -0.43608 -0.43367 -0.42915 -0.41276 -0.40740 -0.40246 -0.39980 -0.39250 -0.38435 -0.37209 -0.36889 -0.36649 -0.36293 -0.35966 -0.35784 -0.35152 -0.34886 -0.33727 -0.33299 -0.32624 -0.29924 -0.28506 -0.27881 -0.25567 -0.25400 -0.24900 -0.22977 -0.22354 -0.21140 -0.09349 -0.08344 -0.04514 -0.02306 0.01235 0.05060 0.06535 0.07165 0.07898 0.08418 0.08790 0.09345 0.10129 0.11297 0.11510 0.12153 0.13082 0.13410 0.13524 0.14422 0.14905 0.15490 0.15782 0.16159 0.16752 0.17327 0.17424 0.18268 0.18939 0.19585 0.19976 0.20369 0.20960 0.21121 0.21941 0.22081 0.23128 0.23749 0.24439 0.25172 0.25711 0.26216 0.27065 0.28234 0.29083 0.30567 0.30665 0.31364 0.32393 0.32847 0.33585 0.34934 0.35427 0.36139 0.37117 0.37466 0.38308 0.39885 0.40620 0.41211 0.42398 0.43993 0.44750 0.46250 0.46995 0.48516 0.49850 0.50551 0.51203 0.51855 0.52726 0.54074 0.54808 0.55561 0.57000 0.58880 0.61020 0.62049 0.64096 0.65354 0.67976 0.71735 0.74735 0.76526 0.78823 0.80160 0.80534 0.81201 0.81401 0.83236 0.83829 0.84184 0.84987 0.86764 0.88212 0.89486 0.91191 0.91879 0.93073 0.93745 0.95096 0.96203 0.99140 1.01233 1.03513 1.04001 1.06140 1.06777 1.07201 1.07862 1.09524 1.10110 1.10656 1.12059 1.14028 1.14415 1.16298 1.17803 1.18413 1.19902 1.21767 1.25758 1.31281 1.33756 1.35809 1.40652 1.44924 1.63583 1.69596 1.70745 1.76014 1.77064 22.31335 22.43839 22.48534 22.52659 22.53383 22.53981 22.55267 22.57428 22.63176 22.64573 22.67425 22.68069 31.47145 31.48549 41.47422 41.53058 41.53815 41.55171 41.57866 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 O O O O O N N 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 H -0.171181 -0.190720 -0.304592 -0.242625 -0.190590 -0.169424 -0.385579 0.279904 -0.024652 -0.019664 0.130059 0.137465 -0.729614 -0.689957 0.142582 0.140156 -0.602576 -0.608428 -0.498298 0.231304 0.238621 0.225877 0.242005 0.233149 0.226976 0.262076 0.256319 0.247749 0.359417 0.223869 0.277436 0.232618 0.260232 0.244212 0.235875 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 O O O O O N N C C C C C C C C C C C C -0.171181 -0.190720 -0.304592 -0.242625 -0.190590 -0.169424 -0.026162 0.279904 -0.024652 -0.019664 0.130059 0.137465 -0.033812 0.012173 0.142582 0.140156 0.163568 0.125495 0.242020 0.00000 -7.73112402e-01 1.00080733e+00 -7.65562214e-01 1.58960425e+02 -3.07337110e+00 1.62424732e+02 3.81233409e-01 -9.77510190e-01 1.46435694e+02 -11.3521 -5.2092 -4.5087 -0.0005 -0.0002 0.0003 37.2661 45.7769 47.3099 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 37.1753 45.7766 47.2993 68.5499 75.4927 86.4559 89.4256 100.1860 114.9340 125.9361 133.8818 141.9189 158.0820 186.1745 213.5095 218.5966 220.2648 248.9852 262.0607 270.2414 285.4179 307.8150 314.1990 342.6360 366.4043 380.4525 426.1467 457.4784 510.5420 568.1632 585.2379 634.8668 649.6228 678.1789 695.1916 711.6446 748.9651 784.7098 799.8266 822.0017 863.7579 891.5701 959.0489 962.7151 965.5722 977.3855 1011.2401 1029.3745 1066.5442 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