Gaussian 09 GINC-KIMIK2024 CBGUSER 000149476 EM64L-G09RevD.01 30-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 252.0941999999999 0 1 AuxInfo=1/0/N:18,17,11,12,13,14,16,15,10,9,3,4,5,6,7,8,2,1/CRV:7.3,9.2,15.1,16.1/rA:32OOOOOOO1O1NN2CCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s3;s4s11;s5s11;s1s12;s1s2s13;s6s7s14;s2s9;s10;s11;s12;s13;s14;s15;s3;s4;s5;s17;s17;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15820.inp" -scrdir="/scratch/" chk=000149476.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 000149476 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 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 11 11 11 12 12 13 13 14 14 15 17 17 18 18 18 14 15 15 17 11 24 12 25 13 26 16 29 16 9 10 17 18 12 13 19 14 20 15 21 16 22 23 27 28 30 31 32 1.4231 1.4255 1.4271 1.4272 1.4284 0.9726 1.4266 0.9725 1.4274 0.9725 1.3554 0.9809 1.2221 1.2761 1.2731 1.4801 1.4654 1.529 1.529 1.0971 1.5236 1.0971 1.5289 1.0971 1.4944 1.097 1.0981 1.0964 1.0966 1.0952 1.0942 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 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 14 15 11 12 13 16 8 8 10 9 3 3 3 12 12 13 4 4 4 11 11 14 5 5 5 11 11 15 1 1 1 12 12 16 1 1 1 2 2 13 6 6 7 2 2 2 9 9 27 10 10 10 30 30 31 1 2 3 4 5 6 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 17 24 25 26 29 10 17 17 18 12 13 19 13 19 19 11 14 20 14 20 20 11 15 21 15 21 21 12 16 22 16 22 22 2 13 23 13 23 23 7 14 14 9 27 28 27 28 28 30 31 32 31 32 32 112.3793 111.9158 107.4127 108.0575 107.3542 111.9447 127.4683 118.2703 114.2611 113.1333 108.0169 109.5042 106.3844 111.3943 111.147 110.2321 109.0868 108.7272 107.1945 110.7629 109.8539 111.1203 109.3635 108.2725 107.0576 111.2308 110.4171 110.3787 111.0919 103.3 109.6692 110.9867 113.1716 108.1298 109.7397 110.3557 110.0708 107.9683 108.6046 110.0553 124.2694 110.6814 125.049 118.5332 110.4227 106.9518 108.4068 105.5563 106.1936 111.3923 108.8324 111.418 107.6191 109.7908 107.6351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 14 17 17 17 15 15 15 24 24 24 25 25 25 26 26 26 29 29 8 17 8 8 8 10 10 10 9 9 9 3 3 3 13 13 13 19 19 19 3 3 3 12 12 12 19 19 19 4 4 4 11 11 11 20 20 20 5 5 5 11 11 11 21 21 21 1 1 12 12 22 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 11 11 11 12 12 12 13 13 13 16 16 10 10 17 17 17 17 17 17 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 12 16 22 2 13 23 1 13 23 9 27 28 12 13 19 11 14 20 11 15 21 7 14 18 18 2 27 28 2 27 28 30 31 32 4 14 20 4 14 20 4 14 20 5 15 21 5 15 21 5 15 21 1 16 22 1 16 22 1 16 22 1 2 23 1 2 23 1 2 23 6 7 6 7 6 7 62.536 -178.4106 -63.3196 179.0465 -62.0907 59.5759 -59.6728 -179.9965 60.692 -64.8814 60.9901 176.1156 57.9718 179.4482 -61.4379 -61.103 59.7875 179.9978 -57.0832 -178.433 62.5611 -0.0003 179.8893 0.0492 179.8349 125.3823 -1.4546 -114.8917 -54.4246 178.7385 65.3015 -61.5278 179.9774 61.4476 -71.6187 168.7431 45.6089 168.0831 48.4448 -74.6893 44.7312 -74.9071 161.9588 72.3563 -168.1013 -45.1974 -168.2255 -48.6831 74.2208 -44.3537 75.1886 -161.9075 -174.5093 71.1574 -50.626 -54.6555 -168.9888 69.2278 67.7435 -46.5898 -168.3732 174.724 -65.3396 53.0482 54.5342 174.4706 -67.1416 -68.3918 51.5446 169.9324 177.3352 -2.7762 -63.5386 116.35 61.1462 -118.9653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 8282 LenP2D= 26989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.56D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00273 0.00441 0.00648 0.00781 0.00912 0.01115 0.01260 0.01356 0.01414 0.01556 0.02279 0.02963 0.03110 0.03128 0.03601 0.04187 0.04761 0.04973 0.05004 0.05250 0.05547 0.05763 0.06147 0.06245 0.06702 0.06869 0.07223 0.07331 0.07689 0.08418 0.09186 0.09769 0.09976 0.10366 0.11239 0.11840 0.14016 0.14901 0.15591 0.15776 0.16006 0.16056 0.16104 0.16707 0.16958 0.17143 0.18277 0.19285 0.20137 0.20998 0.22225 0.23409 0.24921 0.25228 0.26391 0.27258 0.28545 0.28822 0.28996 0.29542 0.31710 0.32944 0.33753 0.33875 0.33946 0.34007 0.34092 0.34122 0.34230 0.34284 0.34312 0.34513 0.35378 0.37165 0.39526 0.40322 0.41465 0.41806 0.42445 0.44930 0.46385 0.50516 0.51354 0.52776 0.52848 0.56196 0.70534 0.76479 0.93607 RFO step: Lambda=-1.52485189D-07. 1 2 0.00069182 0.00000033 0.00000030 0.00000015 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 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 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 2.76080 2.81541 2.71745 2.73086 2.76659 1.87386 2.76270 1.88025 2.75605 1.87614 2.68139 1.88059 2.34016 2.50125 2.47962 2.86516 2.79969 2.90315 2.90935 2.10355 2.94798 2.09801 2.89656 2.09692 2.88720 2.10836 2.09705 2.08467 2.07260 2.09396 2.07654 2.09446 1.95541 2.01582 1.87866 1.88427 1.86468 1.91302 2.21962 2.03986 2.02369 1.96377 1.94251 1.84789 1.91837 1.98181 1.87568 1.89718 1.82761 1.97930 1.94618 1.88620 1.92223 1.90020 1.91496 1.88988 1.94740 1.89774 1.91049 1.90261 1.90131 1.85432 1.94723 1.99614 1.88499 1.88093 1.84447 1.90776 1.90871 1.89590 1.94311 1.96008 2.12901 1.91972 2.23437 1.93893 1.94662 1.86569 1.86572 1.86921 1.97716 1.93530 1.86999 1.94600 1.92600 1.85695 1.93058 1.12026 -3.00455 -0.95914 3.12940 -1.11637 1.03602 -1.08649 -3.13191 0.98416 -1.37422 0.70535 2.87532 0.96930 3.13051 -1.10661 -3.03522 -0.98288 1.16961 -0.92418 -2.99301 1.19626 0.02312 -3.10516 0.00372 3.13962 1.15850 -0.96892 -3.09320 -1.97801 2.17776 0.05347 -1.07677 3.10365 0.98896 -1.14056 3.02765 0.95386 3.05951 0.94454 -1.12925 0.96070 -1.15427 3.05513 1.13891 -3.08030 -1.00353 -3.00793 -0.94396 1.13282 -0.92133 1.14264 -3.06377 -3.01586 1.19576 -0.89804 -0.99793 -3.06950 1.11988 1.08981 -0.98176 -3.07557 3.05675 -1.22187 0.93512 0.97702 2.98158 -1.14461 -1.10470 0.89986 3.05686 -2.81675 0.33918 -0.71880 2.43713 1.37728 -1.74999 0.00006 -0.00001 0.00001 -0.00009 0.00001 0.00002 -0.00016 -0.00008 0.00000 0.00001 0.00008 0.00003 0.00003 0.00004 0.00010 0.00005 0.00003 0.00000 0.00002 0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00004 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00003 -0.00001 -0.00024 -0.00010 0.00002 -0.00023 -0.00006 -0.00004 0.00000 0.00024 0.00004 -0.00002 -0.00013 -0.00003 0.00023 0.00002 0.00011 -0.00004 0.00006 0.00025 0.00002 -0.00003 0.00001 -0.00003 -0.00007 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00011 -0.00004 0.00027 0.00000 -0.00012 0.00006 0.00001 -0.00006 0.00002 -0.00006 0.00006 0.00002 0.00001 -0.00002 -0.00001 0.00008 0.00023 0.00005 -0.00007 -0.00003 -0.00025 0.00004 -0.00001 0.00002 -0.00006 -0.00003 0.00004 -0.00013 0.00008 -0.00001 -0.00020 0.00009 0.00016 0.00001 -0.00001 0.00002 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-0.00036 -0.00030 0.00016 0.00009 0.00025 -0.00152 -0.00163 -0.00163 -0.00048 -0.00036 -0.00056 -0.00003 0.00008 0.00001 -0.00021 -0.00021 0.00016 0.00031 -0.00040 -0.00053 -0.00032 -0.00053 -0.00066 -0.00045 -0.00026 -0.00031 -0.00039 0.00083 0.00060 0.00099 0.00073 0.00050 0.00089 0.00089 0.00066 0.00105 -0.00013 -0.00025 -0.00016 -0.00017 -0.00029 -0.00020 -0.00022 -0.00034 -0.00025 -0.00056 -0.00053 -0.00075 -0.00033 -0.00030 -0.00052 -0.00057 -0.00053 -0.00075 -0.00002 0.00004 0.00007 0.00007 0.00012 0.00015 0.00001 0.00006 0.00009 0.00121 0.00121 0.00102 0.00101 0.00130 0.00130 2.76105 2.81547 2.71746 2.73054 2.76654 1.87392 2.76223 1.88011 2.75603 1.87615 2.68167 1.88066 2.34017 2.50120 2.47971 2.86546 2.79978 2.90322 2.90933 2.10363 2.94800 2.09805 2.89658 2.09692 2.88713 2.10828 2.09703 2.08470 2.07260 2.09395 2.07653 2.09448 1.95539 2.01610 1.87862 1.88429 1.86469 1.91270 2.21960 2.03995 2.02362 1.96384 1.94244 1.84810 1.91840 1.98165 1.87578 1.89708 1.82775 1.97945 1.94627 1.88616 1.92219 1.89992 1.91494 1.88981 1.94741 1.89769 1.91053 1.90269 1.90113 1.85444 1.94707 1.99605 1.88520 1.88103 1.84446 1.90780 1.90869 1.89598 1.94315 1.95997 2.12887 1.91977 2.23446 1.93921 1.94672 1.86575 1.86546 1.86898 1.97721 1.93536 1.87000 1.94591 1.92600 1.85685 1.93069 1.12028 -3.00466 -0.95916 3.12937 -1.11630 1.03595 -1.08677 -3.13227 0.98386 -1.37406 0.70544 2.87558 0.96778 3.12888 -1.10823 -3.03570 -0.98324 1.16905 -0.92421 -2.99293 1.19627 0.02292 -3.10537 0.00388 3.13993 1.15810 -0.96945 -3.09352 -1.97854 2.17710 0.05302 -1.07703 3.10334 0.98856 -1.13973 3.02826 0.95485 3.06024 0.94505 -1.12836 0.96159 -1.15360 3.05618 1.13878 -3.08055 -1.00368 -3.00810 -0.94425 1.13262 -0.92155 1.14230 -3.06401 -3.01642 1.19523 -0.89879 -0.99827 -3.06980 1.11936 1.08924 -0.98229 -3.07632 3.05674 -1.22184 0.93519 0.97709 2.98170 -1.14446 -1.10468 0.89993 3.05695 -2.81554 0.34039 -0.71778 2.43814 1.37857 -1.74869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000024 0.002989 0.000692 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.000711e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 11 11 11 12 12 13 13 14 14 15 17 17 18 18 18 14 15 15 17 11 24 12 25 13 26 16 29 16 9 10 17 18 12 13 19 14 20 15 21 16 22 23 27 28 30 31 32 1.461 1.4899 1.438 1.4451 1.464 0.9916 1.462 0.995 1.4584 0.9928 1.4189 0.9952 1.2384 1.3236 1.3122 1.5162 1.4815 1.5363 1.5396 1.1132 1.56 1.1102 1.5328 1.1096 1.5278 1.1157 1.1097 1.1032 1.0968 1.1081 1.0989 1.1083 -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 = -0.0002|-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 = 0.0001|-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 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 14 15 11 12 13 16 8 8 10 9 3 3 3 12 12 13 4 4 4 11 11 14 5 5 5 11 11 15 1 1 1 12 12 16 1 1 1 2 2 13 6 6 7 2 2 2 9 9 27 10 10 10 30 30 31 1 2 3 4 5 6 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 17 24 25 26 29 10 17 17 18 12 13 19 13 19 19 11 14 20 14 20 20 11 15 21 15 21 21 12 16 22 16 22 22 2 13 23 13 23 23 7 14 14 9 27 28 27 28 28 30 31 32 31 32 32 112.0365 115.4981 107.6395 107.9608 106.838 109.6081 127.1748 116.8753 115.9492 112.5158 111.2976 105.8764 109.9144 113.5495 107.4685 108.7007 104.7145 113.4058 111.5079 108.0711 110.1356 108.8736 109.7189 108.2822 111.5776 108.7323 109.4632 109.0115 108.9369 106.2448 111.5683 114.3703 108.0019 107.7696 105.6803 109.3065 109.3613 108.6273 111.3321 112.3045 121.9831 109.9919 128.0198 111.0923 111.5332 106.8963 106.898 107.0979 113.2831 110.8844 107.1423 111.4976 110.3516 106.3951 110.614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 14 14 14 17 17 17 15 15 15 24 24 24 25 25 25 26 26 26 29 29 8 17 8 8 8 10 10 10 9 9 9 3 3 3 13 13 13 19 19 19 3 3 3 12 12 12 19 19 19 4 4 4 11 11 11 20 20 20 5 5 5 11 11 11 21 21 21 1 1 12 12 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 11 11 11 12 12 12 13 13 13 16 16 10 10 17 17 17 17 17 17 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 12 16 22 2 13 23 1 13 23 9 27 28 12 13 19 11 14 20 11 15 21 7 14 18 18 2 27 28 2 27 28 30 31 32 4 14 20 4 14 20 4 14 20 5 15 21 5 15 21 5 15 21 1 16 22 1 16 22 1 16 22 1 2 23 1 2 23 1 2 23 6 7 6 7 6 64.186 -172.1478 -54.9546 179.3016 -63.9632 59.3594 -62.251 -179.4451 56.3882 -78.7372 40.4138 164.7438 55.5367 179.3651 -63.404 -173.9054 -56.315 67.0139 -52.9513 -171.4868 68.5407 1.3249 -177.9125 0.2131 179.887 66.3773 -55.5151 -177.2275 -113.3315 124.7762 3.0637 -61.6945 177.826 56.6632 -65.3494 173.4718 54.6523 175.2971 54.1184 -64.7012 55.0442 -66.1346 175.0459 65.2549 -176.4884 -57.4978 -172.3414 -54.0847 64.9059 -52.7881 65.4686 -175.5408 -172.7959 68.5123 -51.4542 -57.1774 -175.8692 64.1643 62.4413 -56.2505 -176.2169 175.1391 -70.0082 53.5787 55.979 170.8317 -65.5814 -63.2944 51.5583 175.1452 -161.3878 19.4333 -41.184 139.6372 78.9121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.0941999999999 AuxInfo=1/0/N:18,17,11,12,13,14,16,15,10,9,3,4,5,6,7,8,2,1/CRV:7.3,9.2,15.1,16.1/rA:32OOOOOOO1O1NN2CCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s3;s4s11;s5s11;s1s12;s1s2s13;s6s7s14;s2s9;s10;s11;s12;s13;s14;s15;s3;s4;s5;s17;s17;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333011 0.000000 4.107622 4.790083 0.000000 3.657582 5.509635 2.906593 0.000000 3.652860 2.825770 2.945100 4.788842 0.000000 3.510944 5.837837 5.215204 2.697343 6.376193 0.000000 2.553370 4.653513 5.665052 4.120561 6.097692 2.279500 0.000000 3.792350 3.481231 7.296507 6.777434 5.531498 6.133069 5.105366 0.000000 3.541080 2.499066 6.705881 6.704025 4.600567 6.472075 5.359727 1.276127 0.000000 4.399431 2.904231 6.914036 7.281832 4.425123 7.425351 6.481023 2.286031 1.273112 0.000000 2.873200 3.753685 1.428403 2.408245 2.413015 4.348660 4.681577 5.919517 5.417722 5.718400 0.000000 2.430389 4.186142 2.393600 1.426587 3.761376 2.892791 3.435970 5.887990 5.652962 6.253717 1.529029 0.000000 2.426050 2.391717 2.415886 3.757560 1.427434 5.096198 4.740017 5.154528 4.405023 4.631916 1.528985 2.526133 0.000000 1.423060 3.615205 3.738352 2.398339 4.127380 2.345471 2.413393 4.586876 4.566681 5.370212 2.512136 1.523559 2.875077 0.000000 1.425504 1.427121 3.761681 4.138711 2.396565 4.692795 3.978832 3.666041 3.015625 3.507373 2.523544 2.889708 1.528873 2.366827 0.000000 2.288425 4.612448 4.851165 2.981423 5.537658 1.355420 1.222093 5.140826 5.364579 6.365853 3.830355 2.487059 4.203693 1.494428 3.608245 0.000000 2.778318 1.427175 6.057086 6.292153 4.130292 6.074153 4.644555 2.368160 1.480053 2.315134 4.884297 5.051544 3.692036 4.089296 2.365145 4.814013 0.000000 5.460956 4.291396 7.861324 7.997774 5.434748 8.099263 7.391969 2.646353 2.287777 1.465353 6.626392 7.152956 5.743182 6.211305 4.641157 7.186310 3.648246 0.000000 3.413567 4.183609 2.031755 2.573499 2.561850 4.646524 5.268454 5.877242 5.443150 5.612252 1.097090 2.179881 2.168316 2.897101 2.898644 4.293777 5.202724 6.309351 0.000000 2.773193 4.472321 2.537819 2.040623 4.212269 3.119310 3.342175 6.505452 6.216038 6.875349 2.163564 1.097107 2.892103 2.174731 3.390225 2.655979 5.385538 7.904641 3.065579 0.000000 2.761174 2.586891 2.573814 4.215638 2.039600 5.429221 4.804176 5.754169 4.944129 5.230199 2.170672 2.895896 1.097110 3.373999 2.170088 4.462535 3.945238 6.478248 3.062384 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1.15995 0.83014 0.90177 0.80636 0.86969 1.00753 0.97654 0.12055 0.19732 0.12516 1.17436 0.81398 0.74089 0.54611 0.84888 0.81088 0.92740 0.07046 0.09539 0.19118 1.17436 0.81398 0.74576 0.53632 0.82997 0.89311 0.86423 0.13890 0.09024 0.13837 1.17433 0.81397 0.74458 0.54183 0.85227 0.79579 0.94595 0.10934 0.03039 0.12306 1.17428 0.81394 0.74782 0.53676 0.82003 0.91950 0.88352 0.04405 0.05512 0.14445 1.17443 0.81391 0.75762 0.52101 0.81037 0.82009 0.89768 0.03017 0.04772 0.13354 1.17452 0.81386 0.80875 0.18349 0.79026 0.88480 0.81123 0.13482 0.16084 0.11223 1.17434 0.81402 0.75651 0.59678 0.88463 0.87723 0.84163 0.10834 0.13288 0.09687 1.17420 0.81439 0.74104 0.69329 0.91393 0.96770 0.83873 0.18723 0.22781 0.11926 0.51898 0.24431 0.51451 0.17168 0.51335 0.22255 0.51542 0.22877 0.52035 0.27345 0.48952 0.14361 0.49764 0.16821 0.49218 0.14274 0.50803 0.21383 0.51373 0.22583 0.47629 0.13289 0.50894 0.25038 0.51425 0.24303 0.50802 0.24198 -2.2015 0.6077 3.7639 4.4026 -97.1724 -110.3799 -99.4708 0.5346 -2.8834 1.7262 5.1686 -8.0389 2.8702 0.5346 -2.8834 1.7262 28.6837 -6.2450 5.0763 -60.6919 -27.4262 10.8943 7.5221 7.8665 13.6161 11.0149 -3772.3773 -1600.9653 -500.5232 79.1008 96.2804 139.6207 -42.0285 -47.8248 2.1543 -888.8144 -685.2727 -401.2048 69.9230 -73.3764 -25.7538 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 0 252.0941999999999 AuxInfo=1/0/N:18,17,11,12,13,14,16,15,10,9,3,4,5,6,7,8,2,1/CRV:7.3,9.2,15.1,16.1/rA:32OOOOOOO1O1NN2CCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s3;s4s11;s5s11;s1s12;s1s2s13;s6s7s14;s2s9;s10;s11;s12;s13;s14;s15;s3;s4;s5;s17;s17;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333582 0.000000 4.166532 4.800969 0.000000 3.771729 5.588349 2.863850 0.000000 3.733595 2.912892 2.857396 4.814709 0.000000 3.626936 5.953470 5.214049 2.730161 6.469699 0.000000 2.761223 4.871426 6.101243 4.399475 6.424285 2.325573 0.000000 3.744995 2.979429 6.447020 6.534997 4.448102 6.635773 5.536495 0.000000 3.822292 2.442154 6.752118 7.107061 4.552107 7.103028 5.712473 1.323605 0.000000 5.048537 3.359198 7.820173 8.381297 5.386133 8.384816 6.881969 2.360631 1.312157 0.000000 2.856256 3.753457 1.464018 2.374541 2.452039 4.301586 4.913155 5.141155 5.524337 6.681782 0.000000 2.459115 4.217750 2.477365 1.461958 3.833963 2.828969 3.700497 5.560091 5.937278 7.182530 1.536280 0.000000 2.465593 2.413590 2.397249 3.785947 1.458438 5.149423 5.077869 4.360392 4.442528 5.480161 1.539564 2.573014 0.000000 1.460950 3.659087 3.819957 2.526436 4.228489 2.414539 2.489683 4.517508 4.934461 6.225273 2.506115 1.560006 2.946625 0.000000 1.489851 1.438014 3.753237 4.234262 2.424670 4.845068 4.219598 3.047813 3.127216 4.297330 2.497082 2.948133 1.532792 2.446904 0.000000 2.391126 4.713338 5.058309 3.169931 5.707267 1.418928 1.238357 5.449329 5.793593 7.051321 3.903503 2.595163 4.358313 1.527838 3.749897 0.000000 2.842857 1.445109 6.114949 6.467907 4.235854 6.314844 4.791755 2.421794 1.516176 2.400337 4.926925 5.146907 3.755132 4.194872 2.438315 4.947548 0.000000 6.110864 4.570474 8.620572 9.142422 6.105560 9.249596 7.880022 2.697615 2.324987 1.481533 7.480502 8.078818 6.404775 7.111159 5.270332 7.984703 3.732276 0.000000 3.280838 4.115285 2.119587 2.536129 2.636459 4.534535 5.243844 4.824558 5.451444 6.622832 1.113153 2.150803 2.169866 2.756005 2.766570 4.196971 5.147743 7.220542 0.000000 2.719853 4.395852 2.702870 2.135427 4.224924 3.034209 3.745771 6.208870 6.380776 7.570277 2.183351 1.110218 2.870558 2.187854 3.372770 2.813591 5.367655 8.609422 3.081162 0.000000 2.729254 2.592157 2.613321 4.170076 2.132763 5.361755 5.180135 5.102306 4.939022 5.884377 2.177159 2.862562 1.109642 3.374216 2.165384 4.568855 3.973131 6.971634 3.088946 2.714825 0.000000 2.139521 3.997280 4.136453 2.707346 4.333203 2.810816 3.061482 4.108916 4.808765 6.119864 2.753020 2.180411 3.313068 1.115698 2.691362 2.149309 4.409729 6.796183 2.532226 3.095072 4.018637 0.000000 2.132449 2.111955 4.152134 4.399789 2.664343 5.061696 4.545983 2.325977 2.842786 4.068626 2.817238 3.363606 2.207270 2.696882 1.109712 4.031701 2.710605 4.771582 2.627350 4.056236 3.108448 2.462011 0.000000 4.710421 5.642597 0.991605 2.453240 3.747786 5.053209 6.302641 7.070258 7.493110 8.613651 2.001614 2.608631 3.265206 4.067338 4.479271 5.166418 6.891221 9.360991 2.387063 2.903213 3.524811 4.297931 4.769029 0.000000 4.033087 6.094888 3.789402 0.994985 5.680322 1.970415 3.989508 6.962053 7.528811 8.824513 3.249908 2.006098 4.540007 2.673420 4.783784 2.796340 6.831355 9.615044 3.430847 2.435852 4.837919 2.916320 4.965749 3.365126 0.000000 4.432820 3.821610 2.405798 4.829048 0.992810 6.802480 7.023285 5.410514 5.543298 6.349180 2.544860 4.024954 1.987854 4.739137 3.273476 6.205592 5.189460 7.035618 2.789517 4.343885 2.427030 4.878960 3.543594 3.277405 5.757969 0.000000 2.426559 2.115552 6.268150 6.131498 4.815228 5.564011 3.841999 2.650834 2.118510 3.120864 4.971820 4.870213 4.057269 3.681742 2.608777 4.159688 1.103159 4.330626 5.187817 5.093460 4.282700 3.920996 2.849795 6.941363 6.346808 5.742012 0.000000 3.684032 2.052449 6.822381 7.359809 4.856269 7.139675 5.466816 3.302137 2.116482 2.417113 5.751672 5.978731 4.454124 5.107936 3.330532 5.753411 1.096771 3.892364 6.080699 6.047863 4.455314 5.435991 3.740051 7.654934 7.711404 5.766896 1.837487 0.000000 4.354094 6.683036 6.160479 3.655365 7.412111 0.995163 2.411564 7.303845 7.731057 8.985546 5.278709 3.786596 6.063406 3.287419 5.673646 1.987823 6.911160 9.866369 5.526986 3.853244 6.207232 3.672402 5.903888 5.979015 2.799544 7.764238 6.065382 7.679570 0.000000 6.169429 4.600705 8.174153 8.869866 5.589374 9.283880 8.161100 2.688035 2.647776 2.143177 7.115649 7.883452 6.096583 7.063385 5.135397 8.097829 4.078805 1.108073 6.757420 8.489115 6.764042 6.665840 4.524432 8.897195 9.428829 6.462081 4.760137 4.389487 9.980390 0.000000 7.050767 5.356817 9.536398 10.179720 6.924882 10.263748 8.797758 3.778781 3.231408 2.088570 8.448656 9.073625 7.290266 8.123642 6.207136 8.968181 4.487477 1.098860 8.233818 9.548698 7.775668 7.859499 5.792586 10.314555 10.658026 7.829179 5.135944 4.410271 10.859764 1.811697 0.000000 6.206161 5.037258 8.962815 9.151685 6.642045 9.052192 7.665256 2.629122 2.621402 2.151011 7.722627 8.179938 6.804831 7.073183 5.544912 7.821566 4.065366 1.108340 7.376645 8.780514 7.445188 6.650177 4.923822 9.626738 9.544834 7.589364 4.403138 4.373651 9.609721 1.774695 1.814798 0.000000 0.5927412 0.2392476 0.1869739 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= 204 204 204 205 205 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 9316 NPrTT= 48006 LenC2= 8152 LenP2D= 26372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.63D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1022.76358883933 -1022.88291082512 -0.119321985785 -1022.83596853266 0.046942292456 -1022.19603505634 0.639933476319 -1022.19587215267 0.000162903672 -1022.58015185663 -0.384279703953 -1022.74763289948 -0.167481042854 -1023.15709308721 -0.409460187731 -1022.94453107263 0.212562014579 -1023.16795630952 -0.223425236887 -1023.17627448059 -0.008318171075 -1023.18709147474 -0.010816994147 -1023.19122047200 -0.004128997263 -1023.19149377927 -0.000273307266 -1023.19149621781 -0.000002438543 -1023.19149673074 -0.000000512930 -1023.19149676055 -0.000000029807 -1023.19149676508 -0.000000004525 -1023.19149676527 -0.000000000192 -1023.19149676530 -0.000000000030 -1023.19149676530 -0.000000000001 -1023.19149677 21 1.020335930478e+03 -5.401812318230e+03 1.858839528214e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.66147055e-01 2.39077812e-01 1.48085152e+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 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011244393 -0.006909906 -0.021185019 0.002213710 0.002799296 0.000654531 0.003110665 0.023719774 -0.018963092 -0.033419111 0.008907887 0.000661827 0.022912184 0.006071063 0.012290088 -0.015897924 -0.001738938 0.024207431 0.006882925 -0.022489902 -0.029069519 -0.004828189 -0.043487932 0.019390690 -0.018152785 0.010273961 -0.009841267 0.026390425 0.038632285 0.009034573 0.001525323 -0.015529924 -0.011105545 0.010888523 0.001444562 0.006275804 -0.002760824 0.007410057 -0.002797471 0.004610369 -0.009346406 -0.006502368 0.003019899 0.023270863 0.003946387 0.000224030 0.001655171 0.005543938 -0.000311245 -0.015881026 -0.042644046 0.005719473 0.009665803 0.002248774 0.010736996 -0.007487844 0.011084786 -0.001274688 0.000245359 -0.002363793 -0.007389585 -0.009641169 -0.008405843 -0.000518168 0.004088548 0.013596843 0.001881422 0.000266204 0.013257362 -0.015720192 0.000551757 0.007723532 0.004493416 -0.002763772 0.017458367 -0.007589494 0.015487070 -0.001010732 -0.002824728 -0.005630080 0.008857141 0.001086668 0.007352992 -0.002632182 -0.004548481 -0.010169905 -0.004603174 -0.003961569 -0.007167832 0.006059073 0.000576265 0.005847530 -0.002798233 0.001680298 -0.009445547 0.001631136 0.043487932 0.013215344 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1023.23747647393 -1023.23751417505 -0.000037701120 -1023.23751285507 0.000001319977 -1023.23751467223 -0.000001817161 -1023.23751467242 -0.000000000184 -1023.23751477974 -0.000000107321 -1023.23751481131 -0.000000031577 -1023.23751481165 -0.000000000337 -1023.23751481166 -0.000000000005 -1023.23751481166 -0.000000000006 -1023.23751481 10 1.018949664396e+03 -5.328330722164e+03 1.823214377426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.848048 -18.802150 -18.801139 -18.798177 -18.779959 -18.777785 -18.773359 -18.762781 -14.157767 -14.045972 -10.071394 -10.014887 -10.000439 -9.998412 -9.981126 -9.971071 -9.966212 -9.924488 -1.050912 -1.049708 -1.002151 -0.974316 -0.963665 -0.950138 -0.942568 -0.927560 -0.876551 -0.747397 -0.737136 -0.717060 -0.660543 -0.632298 -0.593655 -0.580466 -0.548543 -0.533662 -0.503697 -0.501117 -0.488707 -0.473923 -0.464806 -0.459357 -0.456709 -0.449641 -0.437765 -0.427533 -0.421804 -0.419969 -0.403273 -0.385684 -0.382574 -0.374080 -0.371464 -0.365041 -0.358174 -0.332080 -0.313245 -0.309992 -0.303228 -0.299000 -0.287016 -0.273352 -0.267434 -0.256242 -0.247472 -0.240708 -0.236558 -0.226967 -0.224343 -0.217000 -0.096485 -0.085005 -0.008691 0.010693 0.039524 0.052708 0.064282 0.074554 0.079224 0.081414 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105.854855 105.852556 105.849721 105.844504 105.844787 105.844328 105.843561 105.841115 1.018949664396D+03 PT5747.700S 2017-07-30T14:48:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O O O O N N C C C C C C C C H H H H H H H H H H H H H H -0.224622 -0.195238 -0.426899 -0.382683 -0.419714 -0.384607 -0.175307 -0.275699 0.032159 0.004998 -0.219512 -0.225251 -0.131521 -0.139479 -0.006542 0.125206 -0.283236 -0.677578 0.236709 0.313814 0.264109 0.255816 0.206195 0.366868 0.334146 0.365076 0.278133 0.260442 0.390822 0.240679 0.242716 0.249998 0.00000 -18.77779 -18.77336 -18.76278 -14.15777 -14.04597 -10.07139 -10.01489 -10.00044 -9.99841 -9.98113 -9.97107 -9.96621 -9.92449 -1.05091 -1.04971 -1.00215 -0.97432 -0.96366 -0.95014 -0.94257 -0.92756 -0.87655 -0.74740 -0.73714 -0.71706 -0.66054 -0.63230 -0.59366 -0.58047 -0.54854 -0.53366 -0.50370 -0.50112 -0.48871 -0.47392 -0.46481 -0.45936 -0.45671 -0.44964 -0.43777 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189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.84805 -18.80215 -18.80114 -18.79818 -18.77996 -18.77779 -18.77336 -18.76278 -14.15777 -14.04597 -10.07139 -10.01489 -10.00044 -9.99841 -9.98113 -9.97107 -9.96621 -9.92449 -1.05091 -1.04971 -1.00215 -0.97432 -0.96366 -0.95014 -0.94257 -0.92756 -0.87655 -0.74740 -0.73714 -0.71706 -0.66054 -0.63230 -0.59366 -0.58047 -0.54854 -0.53366 -0.50370 -0.50112 -0.48871 -0.47392 -0.46481 -0.45936 -0.45671 -0.44964 -0.43777 -0.42753 -0.42180 -0.41997 -0.40327 -0.38568 -0.38257 -0.37408 -0.37146 -0.36504 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6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13243 0.85927 0.94789 0.92473 1.06848 1.13784 1.19702 0.28155 0.33918 0.37602 1.13238 0.85931 0.94906 0.90844 1.05847 1.15213 1.21221 0.22721 0.33414 0.39120 1.13232 0.85949 0.94166 0.92389 1.04813 1.12340 1.27271 0.27768 0.40960 0.47117 1.13231 0.85951 0.93916 0.92607 1.09292 1.15161 1.20450 0.34068 0.37805 0.44302 1.13235 0.85944 0.94496 0.92882 1.14958 0.98124 1.30836 0.41050 0.23186 0.49575 1.13234 0.85944 0.94763 0.89296 1.06378 1.13024 1.25670 0.30376 0.38109 0.50511 1.13257 0.85909 0.98450 0.84677 1.22270 1.12646 1.01746 0.38788 0.27680 0.31657 1.13274 0.85891 0.98131 0.95443 1.24759 1.10175 0.94002 0.41922 0.42479 0.24775 1.15965 0.83062 0.89431 0.60455 0.98151 0.99856 0.95701 0.08399 0.33391 0.08689 1.16010 0.83003 0.91342 0.81868 0.82476 0.87074 1.10610 -0.01846 0.27002 0.26387 1.17441 0.81399 0.73872 0.55870 0.84387 0.77489 0.94096 0.07282 0.07016 0.16449 1.17444 0.81402 0.74358 0.54848 0.78555 0.88463 0.88039 0.08129 0.11265 0.13291 1.17439 0.81399 0.74229 0.54866 0.85226 0.78275 0.93338 0.09771 0.03025 0.11860 1.17438 0.81400 0.74281 0.57271 0.79423 0.87985 0.90110 0.04194 0.03847 0.12511 1.17455 0.81387 0.76031 0.55910 0.77133 0.80269 0.90882 0.02445 0.04472 0.15367 1.17469 0.81385 0.81055 0.24831 0.77326 0.89955 0.74619 0.09270 0.13493 0.15403 1.17445 0.81408 0.76488 0.60368 0.83753 0.86419 0.86005 0.08583 0.11147 0.11179 1.17425 0.81439 0.74133 0.70029 0.90409 0.95175 0.84266 0.18343 0.22096 0.12280 0.51001 0.26031 0.51057 0.24551 0.50884 0.25030 0.50354 0.24193 0.50620 0.22867 0.47730 0.15274 0.46915 0.14829 0.47943 0.15523 0.50581 0.22807 0.51003 0.23305 0.46594 0.13175 0.50197 0.24140 0.51165 0.25271 0.50241 0.24956 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 O O O O O O O O N N C C C C C C C C H H H H H H H H H H H H H H -0.264407 -0.224544 -0.460059 -0.467838 -0.442856 -0.473051 -0.170794 -0.308497 0.068990 -0.039273 -0.153009 -0.157941 -0.094287 -0.084598 -0.013500 0.151947 -0.227952 -0.655949 0.229672 0.243921 0.240860 0.254523 0.265124 0.369957 0.382559 0.365343 0.266120 0.256921 0.402308 0.256637 0.235644 0.248029 0.00000 -1.22139988e+00 -8.88227810e-01 4.49326763e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1045 -2.2576 1.1421 4.0049 -83.7189 -105.8604 -108.1646 5.7442 2.3804 -0.5328 15.5290 -6.6124 -8.9166 5.7442 2.3804 -0.5328 -7.5816 -26.5353 -37.4273 -46.1746 -64.4942 14.4556 1.1203 -5.3434 8.3941 5.4170 -4169.8987 -1632.0949 -431.5541 151.8740 185.9501 32.4000 -64.4683 -44.9598 -45.6209 -915.7225 -887.6137 -366.3788 15.0001 -47.7016 -25.9404 0 -1023.2375148 4.229E-9 3.844E-5 11.5454376,-4.9161639,-6.6292737,4.270639,1.7698041,-0.3961162 C01 [X(C8H14N2O8)] -1.2213999 -0.8882278 0.4493268 @ 0.000067070 0.000017422 -0.000017043 0.000054285 -0.000104759 -0.000003447 0.000010719 0.000014008 0.000016551 0.000082575 -0.000065946 -0.000087283 0.000012100 -0.000005644 0.000010583 -0.000085590 0.000030486 0.000043750 0.000005965 -0.000033080 -0.000011191 -0.000006370 -0.000002607 0.000043812 -0.000067053 -0.000031236 0.000009873 0.000075404 0.000012604 -0.000022667 -0.000022337 0.000008737 -0.000000833 -0.000119574 -0.000017740 0.000079555 -0.000016735 -0.000019443 -0.000013364 -0.000079493 -0.000022241 0.000049421 0.000005708 0.000019295 -0.000014698 0.000054209 0.000073784 -0.000017085 -0.000086192 0.000095055 -0.000061245 0.000054837 0.000012847 0.000005263 0.000018632 0.000006281 0.000007752 0.000017553 -0.000001740 -0.000019659 0.000009583 0.000004160 0.000001860 0.000011507 -0.000005588 -0.000021693 -0.000005903 0.000002336 -0.000000929 -0.000028168 -0.000014598 -0.000008134 0.000049647 0.000062481 -0.000009564 -0.000007833 0.000004949 -0.000000713 0.000006103 -0.000005371 0.000017991 0.000014301 0.000009440 0.000012657 0.000008470 -0.000031431 -0.000028575 -0.000004374 -0.000012380 0.000014437 -0.000009412 0.000003393 0.000005133 -0.000019637 -0.000003475 0.000019487 252.0941999999999 AuxInfo=1/0/N:18,17,11,12,13,14,16,15,10,9,3,4,5,6,7,8,2,1/CRV:7.3,9.2,15.1,16.1/rA:32OOOOOOO1O1NN2CCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s3;s4s11;s5s11;s1s12;s1s2s13;s6s7s14;s2s9;s10;s11;s12;s13;s14;s15;s3;s4;s5;s17;s17;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000149476 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C8H14N2O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.0941999999999 0 1 AuxInfo=1/0/N:18,17,11,12,13,14,16,15,10,9,3,4,5,6,7,8,2,1/CRV:7.3,9.2,15.1,16.1/rA:32OOOOOOO1O1NN2CCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s3;s4s11;s5s11;s1s12;s1s2s13;s6s7s14;s2s9;s10;s11;s12;s13;s14;s15;s3;s4;s5;s17;s17;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16921.inp" -scrdir="/scratch/" chk=000149476-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 000149476 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 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000503 0.000098 0.040322 0.013029 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.392450e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1462.9291714199 208 488 208 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.0941999999999 AuxInfo=1/0/N:18,17,11,12,13,14,16,15,10,9,3,4,5,6,7,8,2,1/CRV:7.3,9.2,15.1,16.1/rA:32OOOOOOO1O1NN2CCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s3;s4s11;s5s11;s1s12;s1s2s13;s6s7s14;s2s9;s10;s11;s12;s13;s14;s15;s3;s4;s5;s17;s17;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333582 0.000000 4.166531 4.800968 0.000000 3.771729 5.588349 2.863851 0.000000 3.733595 2.912891 2.857396 4.814709 0.000000 3.626936 5.953470 5.214049 2.730161 6.469699 0.000000 2.761224 4.871427 6.101243 4.399475 6.424285 2.325573 0.000000 3.744996 2.979430 6.447020 6.534998 4.448101 6.635774 5.536496 0.000000 3.822292 2.442154 6.752118 7.107061 4.552106 7.103028 5.712473 1.323605 0.000000 5.048536 3.359198 7.820172 8.381297 5.386132 8.384816 6.881969 2.360631 1.312157 0.000000 2.856256 3.753456 1.464018 2.374542 2.452038 4.301586 4.913156 5.141155 5.524336 6.681781 0.000000 2.459115 4.217750 2.477364 1.461957 3.833963 2.828970 3.700498 5.560092 5.937278 7.182530 1.536280 0.000000 2.465593 2.413590 2.397248 3.785947 1.458438 5.149424 5.077870 4.360393 4.442529 5.480161 1.539563 2.573014 0.000000 1.460951 3.659087 3.819956 2.526435 4.228488 2.414539 2.489684 4.517508 4.934461 6.225273 2.506115 1.560006 2.946625 0.000000 1.489851 1.438014 3.753236 4.234262 2.424670 4.845068 4.219598 3.047814 3.127216 4.297330 2.497081 2.948133 1.532793 2.446904 0.000000 2.391126 4.713338 5.058309 3.169931 5.707267 1.418929 1.238356 5.449330 5.793593 7.051320 3.903504 2.595164 4.358313 1.527839 3.749896 0.000000 2.842857 1.445110 6.114949 6.467907 4.235854 6.314844 4.791755 2.421794 1.516176 2.400336 4.926925 5.146907 3.755133 4.194872 2.438315 4.947548 0.000000 6.110864 4.570474 8.620572 9.142422 6.105559 9.249596 7.880022 2.697614 2.324987 1.481534 7.480502 8.078818 6.404776 7.111159 5.270333 7.984703 3.732276 0.000000 3.280837 4.115284 2.119588 2.536129 2.636460 4.534535 5.243844 4.824558 5.451443 6.622831 1.113153 2.150803 2.169866 2.756004 2.766570 4.196971 5.147742 7.220542 0.000000 2.719853 4.395851 2.702869 2.135426 4.224924 3.034210 3.745771 6.208870 6.380775 7.570276 2.183352 1.110218 2.870558 2.187854 3.372769 2.813591 5.367654 8.609422 3.081162 0.000000 2.729254 2.592157 2.613321 4.170076 2.132764 5.361755 5.180136 5.102307 4.939023 5.884377 2.177159 2.862562 1.109643 3.374216 2.165384 4.568855 3.973131 6.971634 3.088946 2.714825 0.000000 2.139521 3.997279 4.136453 2.707347 4.333203 2.810816 3.061482 4.108916 4.808765 6.119863 2.753020 2.180411 3.313068 1.115697 2.691361 2.149309 4.409728 6.796183 2.532226 3.095072 4.018637 0.000000 2.132449 2.111954 4.152133 4.399789 2.664343 5.061696 4.545983 2.325978 2.842786 4.068626 2.817237 3.363606 2.207270 2.696882 1.109713 4.031700 2.710605 4.771583 2.627350 4.056236 3.108448 2.462011 0.000000 4.710421 5.642596 0.991605 2.453241 3.747786 5.053209 6.302642 7.070258 7.493110 8.613650 2.001614 2.608630 3.265205 4.067338 4.479270 5.166419 6.891221 9.360991 2.387063 2.903213 3.524810 4.297931 4.769028 0.000000 4.033087 6.094887 3.789401 0.994984 5.680322 1.970415 3.989508 6.962053 7.528811 8.824513 3.249909 2.006098 4.540007 2.673419 4.783783 2.796340 6.831355 9.615044 3.430846 2.435852 4.837919 2.916320 4.965748 3.365126 0.000000 4.432820 3.821610 2.405798 4.829049 0.992811 6.802480 7.023286 5.410514 5.543298 6.349180 2.544860 4.024954 1.987854 4.739137 3.273476 6.205592 5.189460 7.035618 2.789517 4.343885 2.427031 4.878960 3.543594 3.277404 5.757969 0.000000 2.426559 2.115552 6.268149 6.131498 4.815228 5.564011 3.841999 2.650835 2.118511 3.120864 4.971820 4.870214 4.057270 3.681742 2.608777 4.159688 1.103158 4.330626 5.187817 5.093460 4.282700 3.920996 2.849795 6.941363 6.346807 5.742013 0.000000 3.684032 2.052450 6.822381 7.359810 4.856269 7.139675 5.466816 3.302137 2.116483 2.417113 5.751672 5.978731 4.454124 5.107936 3.330532 5.753411 1.096771 3.892365 6.080699 6.047863 4.455314 5.435991 3.740051 7.654934 7.711404 5.766896 1.837487 0.000000 4.354094 6.683036 6.160479 3.655365 7.412111 0.995163 2.411564 7.303846 7.731057 8.985546 5.278710 3.786596 6.063406 3.287419 5.673646 1.987824 6.911160 9.866369 5.526986 3.853245 6.207232 3.672402 5.903889 5.979016 2.799545 7.764239 6.065382 7.679570 0.000000 6.169428 4.600705 8.174153 8.869866 5.589373 9.283880 8.161100 2.688035 2.647776 2.143177 7.115648 7.883452 6.096583 7.063385 5.135397 8.097829 4.078804 1.108074 6.757420 8.489115 6.764043 6.665839 4.524432 8.897194 9.428829 6.462081 4.760137 4.389487 9.980390 0.000000 7.050766 5.356817 9.536398 10.179720 6.924881 10.263748 8.797759 3.778780 3.231408 2.088570 8.448656 9.073625 7.290267 8.123643 6.207136 8.968181 4.487477 1.098860 8.233817 9.548698 7.775669 7.859499 5.792587 10.314555 10.658026 7.829180 5.135944 4.410271 10.859765 1.811698 0.000000 6.206161 5.037258 8.962815 9.151685 6.642044 9.052192 7.665257 2.629121 2.621402 2.151012 7.722627 8.179938 6.804831 7.073184 5.544912 7.821566 4.065366 1.108339 7.376644 8.780514 7.445188 6.650177 4.923822 9.626738 9.544834 7.589365 4.403138 4.373651 9.609722 1.774695 1.814798 0.000000 C8H14N2O8 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 0 252.0941999999999 AuxInfo=1/0/N:18,17,11,12,13,14,16,15,10,9,3,4,5,6,7,8,2,1/CRV:7.3,9.2,15.1,16.1/rA:32OOOOOOO1O1NN2CCCCCC3CCHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s3;s4s11;s5s11;s1s12;s1s2s13;s6s7s14;s2s9;s10;s11;s12;s13;s14;s15;s3;s4;s5;s17;s17;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5927412 0.2392476 0.1869739 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= 9316 NPrTT= 48006 LenC2= 8152 LenP2D= 26372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.63D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1022.81847446195 -1022.91212728862 -0.093652826668 -1022.78682929518 0.125297993440 -1022.23796430913 0.548864986044 -1022.23794853135 0.000015777787 -1021.75500348038 0.482945050967 -1022.62485175064 -0.869848270256 -1022.31275892871 0.312092821929 -1023.23007606898 -0.917317140276 -1023.22094606057 0.009130008409 -1023.18942482623 0.031521234342 -1023.23356728978 -0.044142463544 -1023.23735210044 -0.003784810661 -1023.23741728003 -0.000065179594 -1023.23742107581 -0.000003795776 -1023.23742123376 -0.000000157956 -1023.23742127263 -0.000000038865 -1023.23742127505 -0.000000002421 -1023.23742127537 -0.000000000320 -1023.23742127543 -0.000000000056 -1023.23742127544 -0.000000000014 -1023.23742128 21 1.018950066696e+03 -5.328331323529e+03 1.823214664137e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811845. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.76D-15 1.01D-09 XBig12= 2.76D+02 1.14D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.76D-15 1.01D-09 XBig12= 4.04D+02 6.67D+00. 96 vectors produced by pass 2 Test12= 9.76D-15 1.01D-09 XBig12= 9.56D-01 1.16D-01. 96 vectors produced by pass 3 Test12= 9.76D-15 1.01D-09 XBig12= 4.98D-04 1.69D-03. 77 vectors produced by pass 4 Test12= 9.76D-15 1.01D-09 XBig12= 7.12D-08 2.19D-05. 9 vectors produced by pass 5 Test12= 9.76D-15 1.01D-09 XBig12= 4.14D-12 2.27D-07. 2 vectors produced by pass 6 Test12= 9.76D-15 1.01D-09 XBig12= 9.07D-16 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 472 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.906 1.550 125.119 -8.816 4.167 99.395 292.916 -1.922 198.080 -59.173 11.019 203.178 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2074.199S 2017-07-30T14:57:59.000+02:00 -18.84805 -18.80215 -18.80114 -18.79817 -18.77995 -18.77778 -18.77336 -18.76277 -14.15777 -14.04597 -10.07139 -10.01488 -10.00044 -9.99842 -9.98112 -9.97106 -9.96619 -9.92449 -1.05091 -1.04971 -1.00215 -0.97431 -0.96366 -0.95013 -0.94256 -0.92755 -0.87655 -0.74740 -0.73712 -0.71705 -0.66054 -0.63230 -0.59366 -0.58047 -0.54854 -0.53366 -0.50369 -0.50111 -0.48871 -0.47392 -0.46481 -0.45935 -0.45670 -0.44964 -0.43776 -0.42753 -0.42181 -0.41997 -0.40327 -0.38568 -0.38257 -0.37408 -0.37146 -0.36504 -0.35817 -0.33207 -0.31324 -0.30999 -0.30322 -0.29900 -0.28701 -0.27335 -0.26743 -0.25624 -0.24747 -0.24070 -0.23655 -0.22697 -0.22434 -0.21700 -0.09649 -0.08500 -0.00869 0.01071 0.03951 0.05271 0.06429 0.07455 0.07922 0.08142 0.08793 0.09883 0.10607 0.11095 0.11667 0.12379 0.12760 0.13354 0.14507 0.14826 0.15496 0.15786 0.16315 0.17295 0.17794 0.18566 0.19473 0.20031 0.21410 0.21536 0.23295 0.23988 0.24430 0.26090 0.26682 0.27417 0.28313 0.29461 0.29620 0.31573 0.32333 0.33670 0.34879 0.35339 0.36146 0.36727 0.37735 0.37954 0.39711 0.40744 0.41585 0.43430 0.45272 0.46730 0.48661 0.49238 0.50814 0.51290 0.52228 0.53589 0.56707 0.57496 0.59633 0.61178 0.61312 0.62370 0.63826 0.64831 0.66620 0.68360 0.70912 0.73092 0.73406 0.73832 0.75098 0.78695 0.79492 0.80663 0.81581 0.83101 0.85677 0.86060 0.86751 0.87643 0.88183 0.88717 0.90800 0.91614 0.93375 0.93980 0.95103 0.98272 0.99195 1.02762 1.04129 1.05294 1.06913 1.08430 1.09396 1.10017 1.13138 1.15136 1.16054 1.18073 1.18990 1.24072 1.25767 1.28849 1.35147 1.37567 1.40032 1.45775 1.55210 1.62872 1.64609 1.66916 1.71775 1.74939 1.77347 1.84195 22.33615 22.45374 22.48769 22.52892 22.53962 22.56038 22.61871 22.64430 31.26166 31.47674 41.41139 41.46514 41.48695 41.49275 41.52324 41.53671 41.54349 41.57869 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 O O O O O O O O N N C C C C C C C C H H H H H H H H H H H H H H -0.264466 -0.224500 -0.460070 -0.467817 -0.442871 -0.473058 -0.170809 -0.308489 0.069009 -0.039261 -0.153079 -0.157988 -0.094035 -0.084368 -0.013645 0.151962 -0.228013 -0.655962 0.229660 0.243877 0.240743 0.254498 0.265143 0.369965 0.382544 0.365332 0.266154 0.256929 0.402305 0.256635 0.235643 0.248034 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 O O O O O O O O N N C C C C C C C C -0.264466 -0.224500 -0.090105 -0.085273 -0.077540 -0.070753 -0.170809 -0.308489 0.069009 -0.039261 0.076581 0.085889 0.146708 0.170129 0.251498 0.151962 0.295069 0.084350 0.00000 -1.24920203e+00 -8.05321310e-01 5.22889750e-01 1.73906203e+02 1.54974049e+00 1.25118889e+02 -8.81618758e+00 4.16703973e+00 9.93945093e+01 -13.2273 -2.8955 0.0004 0.0006 0.0008 3.7745 22.6430 28.8219 38.8963 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4569 28.7451 38.8852 49.8958 79.8456 97.5566 112.9697 128.4383 156.0807 180.0546 202.1269 227.1252 232.6041 267.5235 276.9552 288.2104 309.1405 344.4531 357.6357 381.0850 392.2697 412.0196 421.7392 443.0243 450.4248 499.5428 518.1222 536.1799 565.5012 579.9358 590.1184 602.4624 624.6210 686.2674 718.5320 845.1805 865.5390 909.3032 921.5993 962.1964 967.0117 991.5433 1006.6624 1026.9756 1032.3331 1045.9124 1054.9746 1058.1684 1066.8049 1085.5440 1094.4203 1103.5021 1139.1167 1179.6255 1205.2723 1217.0423 1223.9889 1228.6435 1239.6526 1254.7432 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