Gaussian 09 GINC-KIMIK2065 CBGUSER 000194307 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 291.0242699999999 0 1 AuxInfo=1/0/N:7,8,9,10,13,11,6,12,14,5,1,4,3,2/E:(1,2,3)/CRV:4.3,6.3,7.3,8.3,9.3,13.2/rA:29ION2NCC3CCCC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s5;s6;s10;s2s11;s4s11;s1s3s12;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9314.inp" -scrdir="/scratch/" chk=000194307.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 000194307 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 29 127 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 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 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 5 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 4 5 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 12 29 6 14 13 27 28 6 7 8 9 10 15 16 17 18 19 20 21 22 23 11 24 12 13 14 25 26 2.1139 1.365 1.0021 1.3603 1.3423 1.4851 1.017 1.0166 1.5371 1.5401 1.5403 1.5356 1.4135 1.0966 1.0959 1.0934 1.0933 1.0961 1.0962 1.0931 1.0981 1.0977 1.395 1.0899 1.412 1.5089 1.4113 1.1183 1.1155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 13 13 27 6 6 6 7 7 8 3 3 5 5 5 5 15 15 16 5 5 5 18 18 19 5 5 5 21 21 22 6 6 11 10 10 12 2 2 11 4 4 4 11 11 25 1 1 3 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 29 14 27 28 28 7 8 9 8 9 9 5 10 10 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 11 24 24 12 13 13 11 14 14 11 25 26 25 26 26 3 12 12 111.3549 119.3848 110.9228 110.6609 106.7377 108.011 108.1944 111.5269 110.4676 109.3543 109.2765 118.1153 120.9587 120.9258 111.1339 110.9115 112.5008 107.1364 107.6648 107.2437 112.5063 110.8451 111.1639 107.159 107.804 107.1126 111.6463 111.4821 111.5105 107.9589 108.0045 105.9805 120.2718 119.7668 119.9612 117.9816 121.4612 120.5499 124.2991 116.9024 118.7982 113.856 107.843 108.5924 110.4598 110.5923 105.0865 118.3512 119.0444 122.6042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 14 14 6 6 27 27 27 28 28 28 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 3 3 5 5 6 6 24 24 10 10 13 13 10 10 10 12 12 12 2 2 11 11 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 6 6 14 14 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 11 14 5 10 1 12 11 25 26 11 25 26 3 10 3 10 3 10 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 24 11 24 12 13 12 13 2 14 2 14 4 25 26 4 25 26 1 3 1 3 -3.0513 177.1379 179.6498 -0.1981 179.9893 0.14 52.8783 -70.0688 176.555 -65.3952 171.6577 58.2815 -118.951 60.8969 121.4511 -58.701 1.2389 -178.9132 58.7212 177.7904 -62.093 176.8729 -64.058 56.0586 -62.8235 56.2457 176.3623 62.6924 -177.342 -58.3265 -55.347 64.6186 -176.366 -175.6973 -55.7317 63.2838 -179.9511 -59.1087 59.1283 -60.5546 60.2878 178.5248 60.4751 -178.6825 -60.4455 0.0341 179.883 -179.8095 0.0394 0.1844 -178.8358 -179.6642 1.3156 179.9536 -0.239 -1.0169 178.7906 85.3335 -153.1612 -37.2525 -93.6618 27.8435 143.7522 0.0551 179.9034 -179.7665 0.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 156 174 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 29 29 29 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= 6441 NPrTT= 31950 LenC2= 6115 LenP2D= 20734. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 1.23D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00235 0.00259 0.00294 0.00297 0.00357 0.01051 0.01474 0.01877 0.01973 0.02044 0.02090 0.02250 0.02317 0.02504 0.02809 0.04753 0.05061 0.05192 0.05346 0.05384 0.05469 0.05526 0.05557 0.05560 0.05588 0.06346 0.10298 0.12688 0.13656 0.14857 0.15254 0.15558 0.15849 0.15998 0.16000 0.16000 0.16000 0.16002 0.16004 0.16013 0.16039 0.16093 0.16264 0.16631 0.22117 0.23457 0.24012 0.24317 0.25015 0.25047 0.25177 0.25435 0.27920 0.28496 0.28984 0.29265 0.30608 0.31837 0.32051 0.33550 0.33908 0.33951 0.34077 0.34115 0.34136 0.34233 0.34449 0.34497 0.34737 0.35014 0.40655 0.42668 0.43486 0.44620 0.44863 0.45967 0.47915 0.50524 0.51941 0.56307 RFO step: Lambda=-3.79580320D-07. 1 2 3 0.00131481 0.00000143 0.00000000 0.00000134 0.00000045 0.00000045 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 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 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 4.09999 2.64463 1.87204 2.58659 2.52444 2.79621 1.93839 1.93673 2.91139 2.94465 2.94538 2.92493 2.68264 2.08843 2.08977 2.08927 2.08934 2.08963 2.08841 2.09025 2.08499 2.08454 2.66937 2.07063 2.69503 2.89705 2.67354 2.09791 2.08612 1.94288 2.10282 2.00127 1.98108 1.94052 1.90638 1.90366 1.93578 1.91008 1.90391 1.90391 2.06956 2.08307 2.13054 1.93411 1.91777 1.95616 1.88727 1.88611 1.88024 1.95429 1.91804 1.93289 1.88164 1.88753 1.88742 1.91162 1.94192 1.94175 1.89881 1.89974 1.86878 2.11324 2.09381 2.07610 2.05642 2.12390 2.10110 2.14520 2.08304 2.05450 2.00431 1.88579 1.88715 1.94102 1.90039 1.83713 2.05416 2.07316 2.15586 -0.35019 2.82437 3.12544 -0.01913 -3.13589 0.00780 1.12049 -1.05701 -3.03707 -1.13618 2.96950 0.98944 -2.12343 1.02123 2.07282 -1.06570 -0.02443 3.12023 1.06273 -3.13581 -1.04587 -3.13750 -1.05286 1.03708 -1.05571 1.02893 3.11887 1.04193 3.13260 -1.06636 -1.04271 1.04797 3.13219 -3.12449 -1.03382 1.05041 3.14155 -1.04167 1.04053 -1.04117 1.05880 3.14100 1.04445 -3.13877 -1.05657 0.00475 -3.12833 -3.13993 0.01017 0.02030 -3.05766 -3.12971 0.07551 -3.13981 -0.03068 -0.06098 3.04816 1.79498 -2.34000 -0.32344 -1.28138 0.86683 2.88339 -0.01133 3.12814 -3.12166 0.01780 0.00006 0.00014 0.00003 0.00016 -0.00025 0.00001 -0.00002 -0.00004 -0.00010 0.00005 0.00002 0.00003 -0.00008 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00008 -0.00002 0.00003 -0.00003 0.00002 -0.00004 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00005 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00004 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00004 -0.00008 0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00003 0.00002 0.00038 0.00025 0.00000 0.00014 -0.00032 0.00021 0.00004 0.00000 -0.00028 0.00011 0.00007 0.00026 -0.00007 -0.00002 -0.00003 0.00002 0.00001 -0.00004 -0.00002 0.00003 -0.00006 -0.00004 0.00011 0.00005 -0.00008 -0.00007 -0.00025 0.00001 -0.00008 -0.00049 -0.00001 -0.00063 -0.00015 -0.00017 -0.00005 0.00014 0.00004 -0.00014 0.00000 0.00001 -0.00004 -0.00009 0.00014 -0.00003 -0.00019 -0.00014 0.00019 0.00004 0.00014 -0.00008 -0.00019 -0.00003 0.00009 0.00004 0.00018 -0.00019 -0.00007 -0.00010 0.00010 0.00006 0.00022 0.00002 0.00015 -0.00016 -0.00006 -0.00014 0.00018 -0.00012 0.00013 0.00000 -0.00012 -0.00009 -0.00003 -0.00010 0.00003 0.00035 -0.00004 -0.00012 0.00016 0.00130 0.00086 0.00008 0.00036 0.00020 -0.00028 -0.00247 -0.00218 -0.00253 -0.00150 -0.00121 -0.00156 0.00067 0.00038 0.00079 0.00050 0.00066 0.00037 0.00055 0.00064 0.00061 0.00060 0.00069 0.00066 0.00053 0.00062 0.00059 -0.00065 -0.00071 -0.00063 -0.00059 -0.00065 -0.00056 -0.00051 -0.00057 -0.00049 0.00002 -0.00003 0.00014 -0.00001 -0.00006 0.00010 -0.00018 -0.00023 -0.00006 -0.00013 -0.00018 0.00017 0.00012 -0.00018 0.00003 -0.00013 0.00008 -0.00018 0.00026 -0.00040 0.00003 -0.00208 -0.00238 -0.00200 -0.00185 -0.00215 -0.00176 -0.00011 0.00038 -0.00053 -0.00004 0.00034 0.00028 0.00008 0.00023 -0.00026 -0.00010 -0.00002 -0.00006 -0.00025 0.00014 0.00006 0.00000 -0.00011 -0.00002 -0.00005 -0.00004 -0.00002 -0.00003 -0.00001 -0.00006 -0.00001 0.00000 0.00002 -0.00001 -0.00010 -0.00003 0.00014 -0.00011 0.00009 -0.00006 0.00004 0.00059 0.00009 0.00050 -0.00004 0.00007 0.00004 -0.00008 0.00003 -0.00003 0.00001 -0.00013 0.00012 -0.00006 0.00003 -0.00007 0.00002 0.00002 0.00008 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00004 0.00003 0.00001 0.00002 0.00010 -0.00003 -0.00007 -0.00001 0.00012 -0.00011 -0.00011 0.00014 -0.00005 -0.00015 0.00007 -0.00011 0.00014 0.00012 -0.00007 0.00020 -0.00024 0.00005 -0.00387 -0.00303 -0.00004 0.00008 0.00082 -0.00070 -0.00106 -0.00119 -0.00110 -0.00242 -0.00255 -0.00246 0.00035 0.00022 0.00042 0.00029 0.00039 0.00026 0.00003 0.00003 0.00010 0.00004 0.00005 0.00011 -0.00002 -0.00002 0.00005 -0.00020 -0.00017 -0.00019 -0.00015 -0.00012 -0.00014 -0.00012 -0.00009 -0.00012 0.00007 0.00010 0.00009 0.00007 0.00009 0.00009 -0.00003 0.00000 0.00000 0.00026 -0.00014 0.00040 0.00000 -0.00001 -0.00004 0.00038 0.00036 0.00028 -0.00054 0.00031 -0.00051 0.00328 0.00337 0.00344 0.00326 0.00335 0.00341 -0.00141 0.00013 -0.00061 0.00093 0.00073 0.00053 0.00008 0.00037 -0.00058 0.00011 0.00003 -0.00006 -0.00053 0.00025 0.00013 0.00025 -0.00017 -0.00004 -0.00007 -0.00002 -0.00001 -0.00007 -0.00003 -0.00003 -0.00007 -0.00004 0.00013 0.00004 -0.00018 -0.00010 -0.00011 -0.00010 0.00001 -0.00056 0.00003 -0.00004 -0.00006 0.00033 -0.00009 0.00021 0.00008 -0.00022 0.00003 -0.00002 -0.00003 -0.00023 0.00026 -0.00009 -0.00017 -0.00021 0.00021 0.00006 0.00022 -0.00006 -0.00021 -0.00004 0.00012 0.00003 0.00017 -0.00021 -0.00007 -0.00014 0.00013 0.00007 0.00024 0.00012 0.00012 -0.00024 -0.00007 -0.00001 0.00007 -0.00022 0.00027 -0.00006 -0.00027 -0.00002 -0.00013 0.00003 0.00015 0.00028 0.00016 -0.00036 0.00020 -0.00257 -0.00217 0.00003 0.00045 0.00102 -0.00098 -0.00354 -0.00337 -0.00362 -0.00393 -0.00376 -0.00401 0.00102 0.00059 0.00121 0.00079 0.00105 0.00063 0.00058 0.00067 0.00070 0.00065 0.00074 0.00077 0.00051 0.00061 0.00064 -0.00085 -0.00088 -0.00082 -0.00074 -0.00077 -0.00071 -0.00063 -0.00066 -0.00060 0.00009 0.00007 0.00023 0.00005 0.00003 0.00019 -0.00021 -0.00023 -0.00006 0.00013 -0.00032 0.00056 0.00011 -0.00020 0.00000 0.00025 0.00045 0.00011 -0.00028 -0.00009 -0.00048 0.00120 0.00099 0.00144 0.00141 0.00120 0.00165 -0.00152 0.00051 -0.00113 0.00089 4.10072 2.64516 1.87211 2.58696 2.52386 2.79633 1.93841 1.93667 2.91086 2.94490 2.94551 2.92518 2.68246 2.08839 2.08969 2.08925 2.08932 2.08956 2.08838 2.09022 2.08492 2.08450 2.66950 2.07066 2.69485 2.89695 2.67344 2.09781 2.08613 1.94232 2.10285 2.00123 1.98102 1.94085 1.90629 1.90386 1.93586 1.90987 1.90394 1.90389 2.06953 2.08285 2.13081 1.93402 1.91761 1.95596 1.88748 1.88617 1.88046 1.95423 1.91783 1.93285 1.88176 1.88756 1.88759 1.91141 1.94185 1.94160 1.89894 1.89981 1.86902 2.11336 2.09393 2.07587 2.05635 2.12389 2.10117 2.14497 2.08331 2.05444 2.00404 1.88577 1.88702 1.94105 1.90054 1.83741 2.05432 2.07280 2.15607 -0.35276 2.82219 3.12548 -0.01869 -3.13487 0.00682 1.11695 -1.06038 -3.04069 -1.14011 2.96574 0.98543 -2.12241 1.02183 2.07403 -1.06491 -0.02338 3.12086 1.06331 -3.13514 -1.04517 -3.13685 -1.05211 1.03786 -1.05520 1.02953 3.11951 1.04108 3.13172 -1.06718 -1.04344 1.04720 3.13148 -3.12512 -1.03448 1.04981 -3.14155 -1.04160 1.04076 -1.04112 1.05882 3.14119 1.04424 -3.13900 -1.05664 0.00489 -3.12865 -3.13937 0.01028 0.02010 -3.05767 -3.12947 0.07595 -3.13971 -0.03096 -0.06107 3.04768 1.79618 -2.33901 -0.32200 -1.27997 0.86803 2.88504 -0.01285 3.12865 -3.12280 0.01870 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000249 0.000036 0.006151 0.001315 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.323332e-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 1 2 2 3 3 4 4 4 5 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 12 29 6 14 13 27 28 6 7 8 9 10 15 16 17 18 19 20 21 22 23 11 24 12 13 14 25 26 2.1696 1.3995 0.9906 1.3688 1.3359 1.4797 1.0257 1.0249 1.5406 1.5582 1.5586 1.5478 1.4196 1.1051 1.1059 1.1056 1.1056 1.1058 1.1051 1.1061 1.1033 1.1031 1.4126 1.0957 1.4262 1.5331 1.4148 1.1102 1.1039 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 12 6 13 13 27 6 6 6 7 7 8 3 3 5 5 5 5 15 15 16 5 5 5 18 18 19 5 5 5 21 21 22 6 6 11 10 10 12 2 2 11 4 4 4 11 11 25 1 1 3 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 29 14 27 28 28 7 8 9 8 9 9 5 10 10 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 11 24 24 12 13 13 11 14 14 11 25 26 25 26 26 3 12 12 111.3187 120.4828 114.6643 113.5074 111.1835 109.2273 109.0714 110.9118 109.4396 109.0858 109.0859 118.5773 119.3512 122.0712 110.8162 109.8803 112.0799 108.1327 108.0662 107.7296 111.9729 109.8954 110.7463 107.81 108.1476 108.1411 109.5275 111.2641 111.2538 108.7938 108.8474 107.0734 121.0799 119.9663 118.9521 117.8239 121.6907 120.3842 122.9106 119.3495 117.7141 114.8384 108.0479 108.1259 111.2121 108.8843 105.2598 117.6949 118.7832 123.5218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 29 29 14 14 6 6 27 27 27 28 28 28 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 3 3 5 5 6 6 24 24 10 10 13 13 10 10 10 12 12 12 2 2 11 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 6 6 14 14 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 11 14 5 10 1 12 11 25 26 11 25 26 3 10 3 10 3 10 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 24 11 24 12 13 12 13 2 14 2 14 4 25 26 4 25 26 1 3 1 -20.0644 161.8242 179.0748 -1.0963 -179.6735 0.447 64.1995 -60.562 -174.0112 -65.0985 170.1401 56.6908 -121.6637 58.5123 118.7639 -61.0601 -1.3997 178.7762 60.89 -179.6688 -59.9241 -179.7654 -60.3242 59.4206 -60.488 58.9532 178.698 59.6981 179.4848 -61.0979 -59.7427 60.044 179.4613 -179.02 -59.2333 60.184 -180.0026 -59.6835 59.6179 -59.6546 60.6646 179.966 59.8423 -179.8385 -60.5371 0.2723 -179.2403 -179.905 0.5825 1.1631 -175.1913 -179.3194 4.3261 -179.8981 -1.7577 -3.494 174.6465 102.8448 -134.0721 -18.5316 -73.4176 49.6654 165.206 -0.6491 179.2291 -178.8581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 291.0242699999999 AuxInfo=1/0/N:7,8,9,10,13,11,6,12,14,5,1,4,3,2/E:(1,2,3)/CRV:4.3,6.3,7.3,8.3,9.3,13.2/rA:29ION2NCC3CCCC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s5;s6;s10;s2s11;s4s11;s1s3s12;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.119671 0.000000 2.994208 3.617714 0.000000 6.285380 3.658471 5.097064 0.000000 5.456668 5.666048 2.486741 5.743821 0.000000 4.284584 4.130560 1.360287 4.575587 1.537138 0.000000 6.388385 6.335723 3.511610 6.252170 1.540085 2.489700 0.000000 6.420878 6.348724 3.533245 5.641548 1.540334 2.492792 2.530520 0.000000 5.319518 6.340770 2.751317 7.011637 1.535618 2.540315 2.509489 2.508484 0.000000 4.860320 3.689029 2.413862 3.324027 2.567917 1.413535 3.065010 3.049688 3.868721 0.000000 4.386427 2.455479 2.816766 2.508882 3.849211 2.435584 4.354011 4.347275 4.971513 1.394976 0.000000 3.058977 1.365042 2.415541 3.395167 4.307079 2.770165 5.007588 5.018369 5.059465 2.405835 1.412005 0.000000 5.586148 2.953234 4.325443 1.485051 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5.555006 2.189438 2.728960 3.492127 1.096237 2.789694 3.330235 4.427580 4.924012 5.484692 4.488105 4.344588 3.833046 3.780683 1.769136 1.763591 0.000000 6.365180 7.417185 3.841773 7.865451 2.188902 3.499541 2.773234 2.771239 1.093078 4.728032 5.928960 6.119323 7.257308 5.180658 3.161152 2.540719 3.771902 3.766923 2.532741 3.164446 0.000000 4.902188 6.204853 2.668844 7.370577 2.190638 2.801311 2.770744 3.480339 1.098069 4.156995 5.104339 5.001841 6.542129 3.912593 2.597562 3.074291 3.799658 4.352961 3.753095 3.793306 1.772215 0.000000 4.929080 6.211644 2.686388 7.019156 2.190750 2.801760 3.480900 2.770961 1.097747 4.147748 5.098473 5.007048 6.524168 3.928284 3.790291 3.758705 4.353493 3.801958 3.067777 2.602362 1.772467 1.753432 0.000000 5.949588 4.599132 3.392466 3.377008 2.769780 2.171562 2.934499 2.901429 4.261222 1.089894 2.156946 3.401543 2.748364 3.835754 3.446115 3.851450 2.338495 2.301274 3.829755 3.390502 4.937950 4.684479 4.669224 0.000000 5.535339 2.587935 4.832321 2.115130 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0.16012 0.44732 -0.19633 -0.39533 0.23913 0.21787 0.25518 -0.05861 0.48222 -0.11863 0.01308 0.00150 0.05566 -0.01112 -0.01769 0.00003 0.02725 0.02091 -0.01212 0.01508 0.01563 -0.00422 -0.00315 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.03649 0.95839 1.05868 0.73073 1.04379 0.79323 0.32869 0.83884 0.03826 0.02021 0.03304 1.13229 0.85941 0.95039 0.89280 0.99860 1.16438 1.30188 0.20925 0.37417 0.50598 1.15967 0.83034 0.88164 0.74183 1.03876 1.06077 0.85449 -0.00743 0.09080 0.27156 1.15942 0.83099 0.85145 0.75783 1.09085 1.05289 0.90908 0.36957 0.31666 0.15280 1.17434 0.81394 0.72722 0.48933 0.84708 0.87975 0.85891 0.05956 -0.04555 -0.02578 1.17443 0.81389 0.76425 0.39435 0.93153 0.85490 0.76806 -0.03282 0.04329 0.22403 1.17424 0.81424 0.72740 0.69261 0.92221 0.91400 0.88124 0.21532 0.22185 0.15632 1.17424 0.81424 0.72748 0.69223 0.92552 0.89935 0.89234 0.22426 0.19408 0.17763 1.17423 0.81421 0.72679 0.69932 0.90218 0.88546 0.93259 0.20183 0.13727 0.25436 1.17431 0.81389 0.74848 0.54099 0.92058 0.94099 0.78283 -0.00280 0.23876 0.24058 1.17432 0.81391 0.75220 0.34938 0.93162 0.89267 0.79312 -0.08488 -0.15522 0.24449 1.17434 0.81388 0.76723 0.32563 0.78998 0.94548 0.83698 0.00253 -0.19219 0.18322 1.17429 0.81421 0.72274 0.71035 0.91047 0.89617 0.83598 0.20531 0.20646 0.10831 1.17436 0.81407 0.73431 0.75992 0.89563 0.83092 0.83324 0.30366 0.04224 0.27231 0.51394 0.25259 0.51431 0.26599 0.51860 0.27260 0.51895 0.27496 0.51417 0.26482 0.51421 0.25420 0.51646 0.27935 0.51166 0.25664 0.51199 0.25880 0.51743 0.23722 0.51523 0.29802 0.50798 0.23846 0.50980 0.22185 0.50892 0.21787 0.47563 0.16790 -0.1286 -4.1579 0.1090 4.1613 -96.5204 -107.5716 -98.1740 1.9087 1.0056 -0.0590 4.2350 -6.8163 2.5813 1.9087 1.0056 -0.0590 -40.4957 -126.0288 6.6018 -36.7297 -37.6534 11.5303 -5.9645 -52.3069 5.2984 -4.9109 -2749.3927 -2458.3032 -355.5196 -135.7338 52.5562 -65.3999 -3.3925 5.0244 31.3502 -1035.4920 -524.2701 -478.3439 -13.2721 14.4381 -87.8342 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.0242699999999 AuxInfo=1/0/N:7,8,9,10,13,11,6,12,14,5,1,4,3,2/E:(1,2,3)/CRV:4.3,6.3,7.3,8.3,9.3,13.2/rA:29ION2NCC3CCCC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s5;s6;s10;s2s11;s4s11;s1s3s12;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.218452 0.000000 3.030829 3.674504 0.000000 6.126018 3.361116 5.095749 0.000000 5.500860 5.747268 2.502903 5.972919 0.000000 4.341298 4.208528 1.368765 4.718961 1.540639 0.000000 6.492523 6.453186 3.578058 6.542829 1.558239 2.526430 0.000000 6.469510 6.460410 3.554439 5.977745 1.558627 2.524303 2.544414 0.000000 5.324084 6.408565 2.758826 7.187866 1.547806 2.543925 2.530036 2.530354 0.000000 4.913138 3.738365 2.406992 3.515145 2.590630 1.419591 3.105692 3.124533 3.888441 0.000000 4.445424 2.482191 2.819779 2.538801 3.889598 2.465963 4.420969 4.433834 5.002734 1.412572 0.000000 3.108827 1.399477 2.423562 3.262649 4.351586 2.811556 5.089120 5.099699 5.085854 2.431021 1.426151 0.000000 5.666018 2.966590 4.350138 1.479693 5.162038 3.879136 5.496417 5.468554 6.417430 2.573107 1.533053 2.568242 0.000000 2.169623 2.429202 1.335877 4.510040 3.744027 2.348022 4.684870 4.675266 4.087723 2.743705 2.431501 1.414779 3.846149 0.000000 6.192173 6.310957 3.544335 6.859638 2.207583 2.786497 1.105148 3.516158 2.784828 3.418239 4.536664 5.019381 5.668961 4.550637 0.000000 7.383577 7.532761 4.481155 7.515866 2.196131 3.490689 1.105856 2.783088 2.758182 4.133544 5.487245 6.157678 6.525176 5.672693 1.790243 0.000000 6.947823 6.377483 4.039182 6.009351 2.223877 2.797910 1.105593 2.809027 3.512213 2.835800 4.124297 5.058189 4.940113 4.962301 1.789278 1.786027 0.000000 6.920684 6.379365 4.013243 5.363578 2.222906 2.791784 2.810126 1.105630 3.511767 2.852287 4.133255 5.063663 4.903261 4.947837 3.831487 3.150738 2.621963 0.000000 7.365181 7.539112 4.463462 7.024303 2.196612 3.489219 2.781061 1.105784 2.761042 4.146541 5.496716 6.166546 6.499836 5.665720 3.797357 2.561340 3.144394 1.786914 0.000000 6.150835 6.326603 3.503523 5.910816 2.207029 2.784473 3.515511 1.105140 2.781606 3.450977 4.561884 5.040583 5.626888 4.534935 4.378122 3.797073 3.832043 1.790222 1.790274 0.000000 6.385912 7.493314 3.859871 8.075470 2.182595 3.499545 2.755850 2.757667 1.106111 4.743202 5.960720 6.153079 7.310838 5.191516 3.120832 2.520930 3.773950 3.776370 2.525735 3.118961 0.000000 4.924759 6.267287 2.697045 7.492905 2.202662 2.806021 2.789489 3.506503 1.103328 4.160006 5.120249 5.019117 6.587241 3.921473 2.588468 3.121386 3.818724 4.384481 3.782401 3.800675 1.796428 0.000000 4.905502 6.273917 2.676566 7.156829 2.202355 2.805244 3.505860 2.788425 1.103093 4.170276 5.128842 5.027894 6.571755 3.915021 3.803617 3.779274 4.384899 3.816168 3.123508 2.583531 1.796838 1.774487 0.000000 6.008495 4.638514 3.398139 3.675492 2.807652 2.183977 2.970920 3.001069 4.303763 1.095729 2.166676 3.425428 2.771293 3.839261 3.490766 3.886972 2.355760 2.391142 3.907759 3.538681 4.971164 4.703395 4.716753 0.000000 5.778443 2.811725 4.893152 2.107089 5.936602 4.594444 6.145132 6.422087 7.118935 3.378108 2.194157 2.826869 1.110168 4.193891 6.144038 7.206807 5.597726 5.904557 7.444401 6.617763 8.047621 7.141283 7.310091 3.647803 0.000000 6.552076 4.018923 4.837574 2.103453 5.122654 4.076321 5.212751 5.318938 6.522476 2.661694 2.159726 3.451138 1.103928 4.587883 5.468185 6.172468 4.471946 4.594929 6.260590 5.646057 7.303788 6.756542 6.814426 2.413467 1.759616 0.000000 5.668092 2.875042 5.146226 1.025750 6.395552 5.036389 7.111165 6.471608 7.460878 4.010440 2.861264 3.121354 2.123301 4.354338 7.363063 8.111624 6.697772 5.987017 7.552128 6.270884 8.413001 7.710995 7.308592 4.391748 2.466983 2.997121 0.000000 6.462199 4.043125 5.129781 1.024871 5.705878 4.616001 6.367772 5.457469 6.949548 3.471718 2.851500 3.700415 2.109410 4.753919 6.840730 7.258569 5.832270 4.783089 6.467148 5.322275 7.764385 7.398971 6.873545 3.485996 2.989294 2.425383 1.691829 0.000000 4.171758 0.990640 4.392288 2.967549 6.228856 4.700254 6.771135 6.895479 7.051059 3.959702 2.575485 1.986946 2.541017 3.248454 6.631845 7.868835 6.543035 6.669957 7.976431 6.852216 8.108569 6.926712 7.013039 4.698963 2.087119 3.577672 2.546986 3.827139 0.000000 0.5133524 0.2950414 0.1993276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6441 NPrTT= 31950 LenC2= 6093 LenP2D= 20626. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 1.29D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -585.142326490387 -585.197193899715 -0.054867409328 -585.398490017074 -0.201296117359 -585.408546135587 -0.010056118513 -585.431477007565 -0.022930871978 -585.432696731010 -0.001219723446 -585.432840103245 -0.000143372235 -585.432855345999 -0.000015242754 -585.432857091051 -0.000001745052 -585.432857633291 -0.000000542240 -585.432857654118 -0.000000020827 -585.432857657121 -0.000000003003 -585.432857657190 -0.000000000069 -585.432857657192 -0.000000000001 -585.432857657 14 5.750693287341e+02 -3.116463624211e+03 1.076659023530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=110793092. IVT= 108383 IEndB= 108383 NGot= 402653184 MDV= 294404231 LenX= 294404231 LenY= 294374549 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.05933930e-02 -1.63582971e+00 4.28840704e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 53 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002763281 0.012654998 -0.001105753 0.031206559 -0.005584989 0.002273097 0.004969310 0.004697629 -0.000110639 0.000656750 -0.000529785 0.005734154 0.003387769 0.001637062 -0.000128933 -0.008839120 -0.001952380 -0.001351990 -0.003890295 -0.000203888 0.003935569 -0.003636130 -0.001176466 -0.003743799 0.004472007 0.007415989 -0.000182358 -0.009246445 0.002529102 -0.000703706 0.003831727 -0.001896013 0.005037029 -0.012705570 0.007345124 -0.001640335 0.008650169 -0.007404434 0.008207107 -0.011212490 -0.009903433 -0.000118581 0.001857565 0.004010340 0.003857480 -0.006852625 -0.001161415 -0.001397150 0.004068651 -0.006929489 0.000814298 0.004002694 -0.006918390 0.001416570 -0.006794436 -0.000814468 0.000830193 0.002483742 0.003039497 -0.004726306 -0.007632281 -0.004837756 0.000095115 0.001255841 0.001801304 0.003318430 0.001723133 0.001055906 -0.003793031 -0.000492469 -0.003439448 0.000839640 -0.003163450 -0.004792121 -0.000980177 0.002169472 0.004968908 -0.005321496 0.008634393 0.007276506 -0.007157097 -0.007909900 -0.009842008 -0.002915819 -0.003757851 0.008954115 -0.000981512 0.031206559 0.006093285 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -585.439316976850 -585.439372456021 -0.000055479172 -585.439369659702 0.000002796319 -585.439373551823 -0.000003892121 -585.439373580691 -0.000000028867 -585.439373623335 -0.000000042644 -585.439373623756 -0.000000000421 -585.439373623837 -0.000000000081 -585.439373623845 -0.000000000008 -585.439373623840 0.000000000005 -585.439373624 10 5.745837450845e+02 -3.099715450277e+03 1.068629613179e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=110793092. IVT= 108383 IEndB= 108383 NGot= 402653184 MDV= 294404231 LenX= 294404231 LenY= 294374549 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= 14706 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814990 -14.011057 -13.997158 -9.991997 -9.980147 -9.957748 -9.953254 -9.943262 -9.925716 -9.924083 -9.888803 -9.888401 -9.873298 -0.995158 -0.887065 -0.827058 -0.753111 -0.747865 -0.697586 -0.645430 -0.630792 -0.620270 -0.611959 -0.586822 -0.558333 -0.518544 -0.497838 -0.481633 -0.453938 -0.433270 -0.417878 -0.401361 -0.397436 -0.392865 -0.382042 -0.378418 -0.359844 -0.351485 -0.349530 -0.333354 -0.326939 -0.319504 -0.315171 -0.296099 -0.290896 -0.286795 -0.270478 -0.234821 -0.223837 -0.212361 -0.206826 -0.199209 -0.069277 -0.060864 -0.053461 -0.003900 0.049965 0.051726 0.057419 0.060870 0.074631 0.077439 0.095075 0.110037 0.115319 0.117285 0.125149 0.128691 0.136728 0.148002 0.152028 0.152460 0.166854 0.169302 0.174932 0.177287 0.179005 0.206396 0.210444 0.223055 0.225259 0.238603 0.246048 0.256502 0.270111 0.275358 0.284080 0.286379 0.292892 0.304776 0.308141 0.310922 0.339069 0.340111 0.351163 0.358525 0.368080 0.377507 0.386948 0.389284 0.391557 0.402707 0.414194 0.424513 0.433344 0.453854 0.458418 0.474768 0.486075 0.500016 0.514162 0.524244 0.535736 0.539975 0.578397 0.607827 0.618286 0.641356 0.662152 0.663562 0.679934 0.702120 0.723414 0.744920 0.774106 0.794042 0.817495 0.848519 0.883207 0.901029 0.921247 0.941586 0.945486 0.948621 0.974343 0.986379 1.009497 1.027407 1.055283 1.068656 1.083991 1.096872 1.116461 1.124264 1.136429 1.156963 1.160904 1.183781 1.203690 1.237771 1.259982 1.289956 1.334814 1.389255 1.407560 1.482233 1.721714 13.271471 22.318370 22.509649 22.557544 22.583627 22.615684 22.625673 22.647035 22.663898 22.705443 22.755879 31.440251 31.540603 41.506273 29.116482 22.044440 22.049831 15.955274 15.956216 15.958765 15.955302 15.954261 15.952955 15.959983 15.956594 15.956620 15.956176 2.568557 1.856818 1.767344 1.441751 1.784138 1.567893 1.560317 0.894620 1.337223 1.302830 1.670056 1.405105 1.690596 1.440568 1.349627 1.404931 1.237993 1.247420 1.419736 1.171183 1.162658 1.134518 1.184197 1.145017 1.360500 1.161447 1.492628 1.249844 1.536957 1.344937 1.349017 1.236220 1.309349 1.204176 1.271225 1.057186 1.285576 1.221935 1.692878 1.685853 1.379096 1.659334 1.356641 0.522649 0.363121 0.807184 1.126905 1.151641 1.408019 1.135035 1.306329 1.090954 1.139883 1.771043 1.356037 1.317920 1.388304 1.433156 1.378642 1.204632 1.048012 0.918262 1.324122 1.087392 1.233183 1.290606 1.269801 1.596225 1.509891 1.613072 1.264593 1.539963 1.681796 1.231627 1.758218 1.606518 1.584727 1.709708 1.269770 1.588541 1.729431 1.840507 2.131226 2.134271 1.996211 1.190855 2.248134 1.489901 1.733617 1.703340 2.663765 2.279116 2.083028 2.422334 1.789350 2.098995 2.219776 1.700421 1.721677 2.488850 2.358038 3.168072 2.583085 2.224729 2.039516 2.132315 2.286959 2.000100 1.932431 2.444891 2.507300 1.358753 2.265252 2.164199 2.966345 2.626890 2.896688 3.037401 2.954103 2.861880 3.147379 2.881139 2.764076 2.866988 2.736934 2.818589 2.793298 2.659761 2.575712 2.795996 2.525459 2.579058 2.673512 2.613998 2.706027 2.412195 2.816517 2.579771 3.048391 3.126293 3.093180 3.137613 3.862722 5.092746 2.908290 57.403115 57.399678 57.369994 57.396722 57.387987 57.398048 57.391076 57.393912 57.389459 57.388713 80.073741 80.068729 105.844998 5.745837450845D+02 PT1972.400S 2017-10-21T06:15:02.000+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 I O N N C C C C C C C C C C H H H H H H H H H H H H H H H 0.119654 -0.389143 0.077565 -0.491539 0.221202 0.064096 -0.719429 -0.721376 -0.728251 -0.398614 0.288380 0.352911 -0.584292 -0.660645 0.233472 0.219698 0.208801 0.206094 0.221011 0.231595 0.204189 0.231698 0.229215 0.245344 0.186760 0.253564 0.268359 0.273210 0.356471 0.00000 -9.95775 -9.95325 -9.94326 -9.92572 -9.92408 -9.88880 -9.88840 -9.87330 -0.99516 -0.88707 -0.82706 -0.75311 -0.74787 -0.69759 -0.64543 -0.63079 -0.62027 -0.61196 -0.58682 -0.55833 -0.51854 -0.49784 -0.48163 -0.45394 -0.43327 -0.41788 -0.40136 -0.39744 -0.39287 -0.38204 -0.37842 -0.35984 -0.35149 -0.34953 -0.33335 -0.32694 -0.31950 -0.31517 -0.29610 -0.29090 -0.28680 -0.27048 -0.23482 -0.22384 -0.21236 -0.20683 -0.19921 -0.06928 -0.06086 -0.05346 -0.00390 0.04997 0.05173 0.05742 0.06087 0.07463 0.07744 0.09507 0.11004 0.11532 0.11729 0.12515 0.12869 0.13673 0.14800 0.15203 0.15246 0.16685 0.16930 0.17493 0.17729 0.17901 0.20640 0.21044 0.22305 0.22526 0.23860 0.24605 0.25650 0.27011 0.27536 0.28408 0.28638 0.29289 0.30478 0.30814 0.31092 0.33907 0.34011 0.35116 0.35853 0.36808 0.37751 0.38695 0.38928 0.39156 0.40271 0.41419 0.42451 0.43334 0.45385 0.45842 0.47477 0.48608 0.50002 0.51416 0.52424 0.53574 0.53997 0.57840 0.60783 0.61829 0.64136 0.66215 0.66356 0.67993 0.70212 0.72341 0.74492 0.77411 0.79404 0.81750 0.84852 0.88321 0.90103 0.92125 0.94159 0.94549 0.94862 0.97434 0.98638 1.00950 1.02741 1.05528 1.06866 1.08399 1.09687 1.11646 1.12426 1.13643 1.15696 1.16090 1.18378 1.20369 1.23777 1.25998 1.28996 1.33481 1.38925 1.40756 1.48223 1.72171 13.27147 22.31837 22.50965 22.55754 22.58363 22.61568 22.62567 22.64704 22.66390 22.70544 22.75588 31.44025 31.54060 41.50627 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81499 -14.01106 -13.99716 -9.99200 -9.98015 -9.95775 -9.95325 -9.94326 -9.92572 -9.92408 -9.88880 -9.88840 -9.87330 -0.99516 -0.88707 -0.82706 -0.75311 -0.74787 -0.69759 -0.64543 -0.63079 -0.62027 -0.61196 -0.58682 -0.55833 -0.51854 -0.49784 -0.48163 -0.45394 -0.43327 -0.41788 -0.40136 -0.39744 -0.39287 -0.38204 -0.37842 -0.35984 -0.35149 -0.34953 -0.33335 -0.32694 -0.31950 -0.31517 -0.29610 -0.29090 -0.28680 -0.27048 -0.23482 -0.22384 -0.21236 -0.20683 -0.19921 -0.06928 -0.06086 -0.05346 -0.00390 0.04997 0.05173 0.05742 0.06087 0.07463 0.07744 0.09507 0.11004 0.11532 0.11729 0.12515 0.12869 0.13673 0.14800 0.15203 0.15246 0.16685 0.16930 0.17493 0.17729 0.17901 0.20640 0.21044 0.22305 0.22526 0.23860 0.24605 0.25650 0.27011 0.27536 0.28408 0.28638 0.29289 0.30478 0.30814 0.31092 0.33907 0.34011 0.35116 0.35853 0.36808 0.37751 0.38695 0.38928 0.39156 0.40271 0.41419 0.42451 0.43334 0.45385 0.45842 0.47477 0.48608 0.50002 0.51416 0.52424 0.53574 0.53997 0.57840 0.60783 0.61829 0.64136 0.66215 0.66356 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.03763 0.95556 1.05425 0.73000 1.03906 0.80195 0.35813 0.83948 0.03947 0.02037 0.03497 1.13231 0.85941 0.95020 0.90023 0.99431 1.19731 1.26165 0.23484 0.39944 0.47575 1.15965 0.83038 0.87988 0.73940 1.03483 1.06001 0.86234 -0.01826 0.10706 0.27509 1.15932 0.83118 0.83791 0.74103 1.04622 1.10086 0.92458 0.30743 0.39707 0.17603 1.17438 0.81395 0.72559 0.50969 0.83943 0.87459 0.85232 0.06718 -0.03805 -0.01559 1.17446 0.81390 0.76529 0.40148 0.92922 0.84735 0.76524 -0.05158 0.04366 0.21823 1.17428 0.81427 0.72599 0.70175 0.91453 0.90882 0.87302 0.21087 0.22218 0.15528 1.17428 0.81426 0.72620 0.70091 0.91713 0.89169 0.88711 0.21608 0.19333 0.18042 1.17426 0.81423 0.72605 0.70573 0.89661 0.87752 0.92973 0.19650 0.13156 0.25303 1.17434 0.81392 0.74888 0.55441 0.91224 0.93633 0.77948 0.01680 0.23938 0.24899 1.17440 0.81392 0.75432 0.37218 0.92283 0.88258 0.77969 -0.09549 -0.15899 0.23474 1.17439 0.81390 0.76464 0.36028 0.77475 0.93518 0.83701 0.00234 -0.18741 0.18647 1.17430 0.81423 0.72430 0.69823 0.90214 0.90576 0.83216 0.21933 0.21708 0.10415 1.17440 0.81407 0.73580 0.74402 0.89374 0.81855 0.82623 0.29405 0.06675 0.25847 0.51051 0.26084 0.51032 0.27498 0.51356 0.28055 0.51361 0.28022 0.51034 0.27446 0.51063 0.26091 0.51156 0.29210 0.50972 0.26242 0.50966 0.26086 0.51480 0.24544 0.51442 0.27554 0.51390 0.23856 0.50135 0.22037 0.50084 0.22028 0.48160 0.15467 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 I O N N C C C C C C C C C C H H H H H H H H H H H H H H H 0.089122 -0.405438 0.069611 -0.521631 0.196487 0.092754 -0.700988 -0.701421 -0.705227 -0.424764 0.319833 0.338447 -0.591680 -0.626081 0.228649 0.214701 0.205889 0.206169 0.215204 0.228461 0.196335 0.227859 0.229485 0.239766 0.210035 0.247542 0.278285 0.278875 0.363721 0.00000 -3.94872389e-02 -1.71050245e+00 2.58499991e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1004 -4.3477 0.6570 4.3982 -94.8211 -107.8620 -98.0488 0.6024 1.9085 0.9483 5.4229 -7.6180 2.1951 0.6024 1.9085 0.9483 -37.4018 -126.8362 25.5345 -34.9061 -41.8094 20.7601 -3.5525 -51.4297 10.2782 -1.6526 -2871.3588 -2425.4062 -378.8794 -138.8542 102.0681 -72.7666 59.5443 50.8635 103.4775 -1044.1816 -542.2707 -471.2761 21.0378 18.1362 -89.5519 0 -585.4393736 4.423E-9 7.999E-5 4.0317658,-5.6637941,1.6320283,0.4478661,1.4189467,0.7050224 C01 [X(C10H15I1N2O1)] -0.0394872 -1.7105024 0.2585 @ 0.000045382 0.000056784 0.000027192 0.000140488 0.000070439 -0.000023361 0.000318141 0.000193236 0.000044522 -0.000028123 0.000087387 -0.000078328 0.000152502 0.000053823 -0.000046571 -0.000157090 -0.000267260 0.000037203 -0.000051233 -0.000051185 0.000078067 -0.000040405 -0.000035253 -0.000030259 -0.000036681 0.000068866 -0.000003150 -0.000068352 0.000104427 -0.000028118 0.000118480 0.000064463 -0.000003897 -0.000121840 -0.000083514 0.000044556 0.000005065 0.000014152 0.000060137 -0.000344945 -0.000134902 -0.000100154 0.000002705 -0.000003297 -0.000017144 0.000018106 0.000006774 -0.000018698 0.000010864 0.000012772 -0.000017504 0.000002536 0.000012334 -0.000005270 0.000017197 0.000008903 0.000008519 0.000003152 0.000003399 0.000007350 0.000018128 -0.000008957 -0.000002261 0.000000432 -0.000017648 -0.000003331 0.000002694 -0.000014468 0.000002509 0.000013713 -0.000008913 0.000010228 -0.000023926 -0.000020836 -0.000015161 -0.000019581 -0.000021806 -0.000022041 0.000002390 -0.000020507 0.000006296 0.000024406 -0.000039450 0.000053958 -0.000004205 -0.000029762 0.000034711 291.0242699999999 AuxInfo=1/0/N:7,8,9,10,13,11,6,12,14,5,1,4,3,2/E:(1,2,3)/CRV:4.3,6.3,7.3,8.3,9.3,13.2/rA:29ION2NCC3CCCC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s5;s6;s10;s2s11;s4s11;s1s3s12;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000194307 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H15IN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.0242699999999 0 1 AuxInfo=1/0/N:7,8,9,10,13,11,6,12,14,5,1,4,3,2/E:(1,2,3)/CRV:4.3,6.3,7.3,8.3,9.3,13.2/rA:29ION2NCC3CCCC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s5;s6;s10;s2s11;s4s11;s1s3s12;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9950.inp" -scrdir="/scratch/" chk=000194307-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 000194307 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 29 127 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 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 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 5 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000350 0.000086 0.092432 0.031444 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.396564e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 871.0626957097 171 391 171 52 52 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 29 29 29 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 0 291.0242699999999 AuxInfo=1/0/N:7,8,9,10,13,11,6,12,14,5,1,4,3,2/E:(1,2,3)/CRV:4.3,6.3,7.3,8.3,9.3,13.2/rA:29ION2NCC3CCCC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s5;s6;s10;s2s11;s4s11;s1s3s12;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.218453 0.000000 3.030828 3.674505 0.000000 6.126018 3.361116 5.095749 0.000000 5.500860 5.747267 2.502903 5.972919 0.000000 4.341298 4.208527 1.368765 4.718961 1.540639 0.000000 6.492523 6.453185 3.578058 6.542829 1.558239 2.526430 0.000000 6.469510 6.460410 3.554439 5.977745 1.558627 2.524304 2.544415 0.000000 5.324084 6.408566 2.758826 7.187866 1.547807 2.543926 2.530037 2.530355 0.000000 4.913138 3.738365 2.406992 3.515144 2.590630 1.419591 3.105693 3.124534 3.888441 0.000000 4.445423 2.482190 2.819780 2.538801 3.889598 2.465963 4.420970 4.433835 5.002735 1.412572 0.000000 3.108827 1.399477 2.423562 3.262650 4.351586 2.811556 5.089120 5.099700 5.085854 2.431020 1.426151 0.000000 5.666019 2.966590 4.350139 1.479693 5.162039 3.879137 5.496417 5.468555 6.417431 2.573107 1.533054 2.568243 0.000000 2.169623 2.429202 1.335877 4.510040 3.744027 2.348022 4.684870 4.675266 4.087723 2.743705 2.431501 1.414778 3.846149 0.000000 6.192173 6.310958 3.544335 6.859639 2.207583 2.786498 1.105148 3.516158 2.784829 3.418240 4.536664 5.019382 5.668962 4.550637 0.000000 7.383577 7.532761 4.481156 7.515867 2.196131 3.490689 1.105857 2.783087 2.758183 4.133545 5.487245 6.157679 6.525177 5.672693 1.790244 0.000000 6.947823 6.377483 4.039182 6.009351 2.223876 2.797909 1.105593 2.809026 3.512214 2.835800 4.124297 5.058188 4.940114 4.962301 1.789278 1.786028 0.000000 6.920684 6.379365 4.013244 5.363578 2.222906 2.791784 2.810126 1.105630 3.511767 2.852288 4.133255 5.063664 4.903262 4.947837 3.831488 3.150737 2.621963 0.000000 7.365181 7.539112 4.463462 7.024303 2.196612 3.489219 2.781061 1.105784 2.761042 4.146541 5.496717 6.166546 6.499836 5.665719 3.797358 2.561340 3.144394 1.786914 0.000000 6.150835 6.326602 3.503522 5.910815 2.207028 2.784473 3.515511 1.105139 2.781606 3.450976 4.561884 5.040583 5.626888 4.534935 4.378122 3.797072 3.832043 1.790221 1.790274 0.000000 6.385912 7.493314 3.859872 8.075471 2.182596 3.499546 2.755851 2.757667 1.106112 4.743202 5.960721 6.153080 7.310839 5.191517 3.120832 2.520930 3.773950 3.776370 2.525735 3.118961 0.000000 4.924759 6.267288 2.697045 7.492906 2.202663 2.806021 2.789489 3.506504 1.103329 4.160006 5.120250 5.019117 6.587242 3.921473 2.588468 3.121386 3.818723 4.384482 3.782401 3.800675 1.796428 0.000000 4.905502 6.273917 2.676566 7.156830 2.202356 2.805245 3.505860 2.788425 1.103093 4.170276 5.128842 5.027894 6.571756 3.915021 3.803617 3.779274 4.384899 3.816169 3.123508 2.583532 1.796838 1.774488 0.000000 6.008495 4.638513 3.398139 3.675492 2.807652 2.183978 2.970920 3.001070 4.303764 1.095729 2.166676 3.425429 2.771293 3.839261 3.490766 3.886973 2.355760 2.391143 3.907760 3.538682 4.971165 4.703396 4.716754 0.000000 5.778443 2.811725 4.893152 2.107089 5.936602 4.594444 6.145132 6.422087 7.118936 3.378108 2.194157 2.826869 1.110168 4.193891 6.144038 7.206808 5.597726 5.904558 7.444401 6.617763 8.047622 7.141284 7.310091 3.647803 0.000000 6.552076 4.018923 4.837574 2.103454 5.122654 4.076321 5.212751 5.318939 6.522476 2.661694 2.159726 3.451139 1.103928 4.587883 5.468186 6.172469 4.471946 4.594930 6.260590 5.646057 7.303789 6.756542 6.814426 2.413467 1.759616 0.000000 5.668093 2.875042 5.146226 1.025749 6.395551 5.036389 7.111165 6.471608 7.460879 4.010440 2.861264 3.121354 2.123301 4.354339 7.363063 8.111624 6.697771 5.987016 7.552127 6.270883 8.413002 7.710995 7.308592 4.391748 2.466983 2.997121 0.000000 6.462199 4.043125 5.129782 1.024871 5.705878 4.616001 6.367771 5.457469 6.949548 3.471718 2.851500 3.700416 2.109410 4.753919 6.840731 7.258569 5.832269 4.783089 6.467147 5.322275 7.764385 7.398971 6.873546 3.485995 2.989293 2.425383 1.691828 0.000000 4.171759 0.990640 4.392288 2.967549 6.228856 4.700254 6.771135 6.895479 7.051059 3.959701 2.575485 1.986946 2.541017 3.248455 6.631845 7.868836 6.543035 6.669958 7.976431 6.852216 8.108570 6.926713 7.013039 4.698963 2.087118 3.577672 2.546986 3.827139 0.000000 C10H15IN2O 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 0 291.0242699999999 AuxInfo=1/0/N:7,8,9,10,13,11,6,12,14,5,1,4,3,2/E:(1,2,3)/CRV:4.3,6.3,7.3,8.3,9.3,13.2/rA:29ION2NCC3CCCC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s5;s5;s6;s10;s2s11;s4s11;s1s3s12;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5133523 0.2950414 0.1993276 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= 6441 NPrTT= 31950 LenC2= 6093 LenP2D= 20626. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 1.29D-03 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -585.159900386023 -585.198351421285 -0.038451035262 -585.398460429402 -0.200109008117 -585.417561885840 -0.019101456438 -585.437421437403 -0.019859551563 -585.439140934449 -0.001719497046 -585.439344304783 -0.000203370334 -585.439367287296 -0.000022982513 -585.439370013969 -0.000002726674 -585.439370946001 -0.000000932032 -585.439370964161 -0.000000018160 -585.439370968033 -0.000000003872 -585.439370968117 -0.000000000083 -585.439370968140 -0.000000000024 -585.439370968 14 5.745835966585e+02 -3.099715570984e+03 1.068629907647e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=110793376. IVT= 108667 IEndB= 108667 NGot= 402653184 MDV= 294403947 LenX= 294403947 LenY= 294374265 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652719 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=110693438. 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.88D-15 1.11D-09 XBig12= 4.09D+02 1.01D+01. AX will form 90 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.88D-15 1.11D-09 XBig12= 9.36D+01 1.86D+00. 87 vectors produced by pass 2 Test12= 6.88D-15 1.11D-09 XBig12= 5.39D-01 1.50D-01. 87 vectors produced by pass 3 Test12= 6.88D-15 1.11D-09 XBig12= 5.35D-04 3.08D-03. 49 vectors produced by pass 4 Test12= 6.88D-15 1.11D-09 XBig12= 4.89D-08 2.59D-05. 7 vectors produced by pass 5 Test12= 6.88D-15 1.11D-09 XBig12= 4.87D-12 2.74D-07. 1 vectors produced by pass 6 Test12= 6.88D-15 1.11D-09 XBig12= 1.11D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 408 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.140 -7.013 168.954 1.451 -3.060 89.966 383.105 -17.752 292.877 4.515 -10.926 141.240 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1457.600S 2017-10-21T06:21:14.000+02:00 -18.81499 -14.01106 -13.99715 -9.99200 -9.98015 -9.95775 -9.95326 -9.94327 -9.92571 -9.92408 -9.88880 -9.88840 -9.87330 -0.99515 -0.88706 -0.82705 -0.75311 -0.74786 -0.69758 -0.64543 -0.63078 -0.62026 -0.61196 -0.58682 -0.55833 -0.51854 -0.49784 -0.48163 -0.45393 -0.43327 -0.41788 -0.40136 -0.39743 -0.39286 -0.38204 -0.37841 -0.35984 -0.35148 -0.34953 -0.33335 -0.32694 -0.31950 -0.31517 -0.29610 -0.29089 -0.28680 -0.27047 -0.23481 -0.22382 -0.21235 -0.20682 -0.19920 -0.06928 -0.06085 -0.05345 -0.00388 0.05002 0.05194 0.05756 0.06096 0.07466 0.07748 0.09509 0.11003 0.11532 0.11729 0.12515 0.12870 0.13673 0.14800 0.15203 0.15248 0.16686 0.16929 0.17494 0.17728 0.17900 0.20639 0.21044 0.22305 0.22525 0.23860 0.24601 0.25654 0.27008 0.27536 0.28406 0.28638 0.29288 0.30477 0.30814 0.31089 0.33907 0.34010 0.35114 0.35853 0.36808 0.37750 0.38695 0.38928 0.39156 0.40269 0.41421 0.42452 0.43332 0.45387 0.45842 0.47480 0.48608 0.50002 0.51417 0.52426 0.53573 0.53999 0.57840 0.60782 0.61823 0.64133 0.66213 0.66357 0.67989 0.70212 0.72344 0.74493 0.77410 0.79402 0.81744 0.84851 0.88323 0.90104 0.92125 0.94160 0.94549 0.94863 0.97434 0.98641 1.00950 1.02742 1.05524 1.06866 1.08398 1.09688 1.11645 1.12427 1.13643 1.15696 1.16091 1.18378 1.20370 1.23777 1.25999 1.28994 1.33483 1.38923 1.40754 1.48224 1.72172 13.27144 22.31837 22.50965 22.55754 22.58363 22.61568 22.62567 22.64703 22.66390 22.70544 22.75588 31.44026 31.54060 41.50628 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 I O N N C C C C C C C C C C H H H H H H H H H H H H H H H 0.089116 -0.405449 0.069522 -0.521648 0.196373 0.092653 -0.700796 -0.701515 -0.705251 -0.424483 0.319563 0.338492 -0.591587 -0.625920 0.228614 0.214651 0.205868 0.206207 0.215228 0.228467 0.196342 0.227857 0.229498 0.239719 0.210056 0.247535 0.278284 0.278875 0.363727 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 I O N N C C C C C C C C C C 0.089116 -0.041721 0.069522 0.035511 0.196373 0.092653 -0.051663 -0.051613 -0.051553 -0.184764 0.319563 0.338492 -0.133996 -0.625920 0.00000 -1.32798960e+00 1.10054405e+00 -1.34089766e-01 2.07140254e+02 -7.01311333e+00 1.68954312e+02 1.45087006e+00 -3.06009311e+00 8.99659846e+01 -9.6148 -1.6284 0.0005 0.0005 0.0008 9.2536 14.8485 51.5045 74.3129 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2825 51.4942 74.3043 88.4865 108.2688 154.4109 172.3953 188.8463 204.6233 213.6410 230.5800 255.7953 266.5498 301.2579 307.6811 317.6380 339.3186 359.3088 370.1062 415.6886 441.7181 481.7257 528.2371 548.8581 587.6605 639.8111 684.6160 690.4916 770.7324 787.4551 820.8113 866.7149 887.2516 908.5726 922.3662 935.3016 947.8727 1020.7609 1025.0849 1069.7125 1088.1198 1109.4145 1136.7426 1173.7347 1204.9761 1216.5075 1239.2711 1298.0211 1318.4987 1321.4360 1332.3103 1349.0631 1374.5063 1380.7801 1404.9900 1432.6266 1454.3072 1460.7887 1464.2250 1470.6200 1475.7999 1481.6166 1495.0880 1521.7577 1581.0651 1655.8530 2962.5970 2972.9554 2975.7536 2988.5903 3056.2535 3067.6538 3072.5349 3075.4716 3079.2693 3086.1683 3099.7327 3134.6973 3454.8727 3554.8984 3579.0469 2.8579 3.3747 5.1172 5.1180 5.5663 3.7641 3.3081 1.1066 2.8699 2.2061 1.8602 1.1816 1.1112 2.8634 3.2081 2.1708 1.8810 1.3776 2.8267 3.2004 4.3868 3.9607 3.5602 3.5397 2.4949 2.2066 6.3047 6.4634 5.1715 5.9870 3.4688 1.3645 2.8419 1.7317 1.7005 1.6106 1.2081 1.4029 1.3975 4.2893 2.2889 1.6609 1.4278 2.6520 2.9107 2.8870 2.1074 3.0582 4.5786 1.3154 2.0311 2.6048 1.1864 1.2182 1.2368 2.6605 1.0498 1.0492 1.0488 1.1693 1.0525 1.0564 1.1078 7.0679 6.9747 1.0845 1.0690 1.0344 1.0349 1.0365 1.0943 1.0999 1.0993 1.1008 1.0998 1.0989 1.0992 1.0912 1.0454 1.0658 1.0975 0.0003 0.0053 0.0166 0.0236 0.0384 0.0529 0.0579 0.0233 0.0708 0.0593 0.0583 0.0456 0.0465 0.1531 0.1789 0.1290 0.1276 0.1048 0.2281 0.3258 0.5043 0.5415 0.5853 0.6283 0.5076 0.5322 1.7410 1.8156 1.8100 2.1873 1.3769 0.6039 1.3181 0.8422 0.8524 0.8301 0.6395 0.8612 0.8652 2.8918 1.5967 1.2045 1.0870 2.1526 2.4901 2.5172 1.9069 3.0358 4.6897 1.3533 2.1242 2.7931 1.3206 1.3684 1.4384 3.2173 1.3082 1.3191 1.3249 1.4900 1.3506 1.3664 1.4590 9.6434 10.2724 1.7520 5.5283 5.3868 5.3992 5.4547 6.0222 6.0985 6.1144 6.1346 6.1442 6.1668 6.2229 6.3177 7.3518 7.9355 8.2831 0.0003 1.5729 0.2485 1.4008 0.3002 7.4873 7.9868 0.6672 24.9903 20.9731 13.9255 1.1726 1.0431 0.4720 6.6511 3.4522 43.0529 77.0532 8.6978 1.2182 3.3504 5.1753 1.2829 3.0037 94.8720 264.2422 43.5671 42.5469 7.4280 13.6188 15.8951 1.4449 47.6535 16.8482 3.4241 2.6744 0.8499 2.2856 3.0552 24.6660 10.2661 181.1693 70.3269 155.2885 7.4454 6.4452 0.2538 42.7859 47.6095 0.6137 8.4675 38.3368 18.3928 26.9634 2.7562 92.5306 0.7292 0.5906 0.4886 21.1011 11.7268 11.9408 45.1605 92.3932 32.0718 34.5882 46.8947 31.5005 32.2098 31.0833 17.8257 1.5994 63.1941 14.4213 21.6575 88.7033 30.4081 15.9058 4.8661 27.2747 2.4150 53 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.16 0.13 0.10 0.15 -0.10 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