Gaussian 09 GINC-KIMIK2033 CBGUSER 000243328 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 232.15069999999992 0 1 AuxInfo=1/0/N:15,11,8,13,14,16,17,7,9,18,10,12,6,5,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:34O1O1ONNCCCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s6;s1s5s6;s8;s2s4s5;s9;s9;s11;s13;s14;s3s16s17;s7;s7;s8;s8;s4;s11;s11;s5;s13;s14;s15;s15;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15281.inp" -scrdir="/scratch/" chk=000243328.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243328 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 13 13 14 14 15 15 15 16 16 17 17 10 12 18 34 6 12 23 10 12 26 7 9 10 8 19 20 11 21 22 13 14 15 24 25 16 27 17 28 29 30 31 18 32 18 33 1.2024 1.206 1.3716 0.9894 1.4967 1.4109 1.0123 1.4183 1.4401 1.0165 1.5416 1.5146 1.5735 1.5326 1.1117 1.1089 1.5354 1.1097 1.1061 1.3999 1.4116 1.5264 1.1083 1.1079 1.3982 1.0916 1.3881 1.0954 1.0959 1.0964 1.0964 1.4004 1.085 1.4078 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 18 6 6 12 10 10 12 4 4 4 7 7 9 6 6 6 8 8 19 7 7 7 11 11 21 6 6 13 1 1 5 8 8 8 15 15 24 2 2 4 9 9 16 9 9 17 11 11 11 29 29 30 13 13 18 14 14 18 3 3 16 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 34 12 23 23 12 26 26 7 9 10 9 10 10 8 19 20 19 20 20 11 21 22 21 22 22 13 14 14 5 6 6 15 24 25 24 25 25 4 5 5 16 27 27 17 28 28 29 30 31 30 31 31 18 32 32 18 33 33 16 17 17 112.3015 112.8028 120.6208 122.2208 112.4133 124.7748 122.7684 111.4116 112.3967 101.6694 112.7603 108.8624 109.0935 112.8482 108.7929 109.9197 109.608 110.0071 105.3872 111.1456 109.8588 110.5626 109.7526 109.6656 105.7124 122.184 118.2528 119.5604 124.5462 128.8896 106.5535 111.4992 109.9293 110.0794 109.6444 109.7091 105.8214 127.6024 125.9713 106.4149 120.7166 120.7471 118.535 120.8593 119.685 119.447 111.815 111.7058 111.11 107.4175 107.2929 107.2527 118.4419 120.3321 121.225 118.3308 121.9366 119.7311 122.7499 115.1636 122.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 34 34 12 12 12 23 23 23 6 6 23 23 12 12 26 26 10 10 26 26 4 4 4 9 9 9 10 10 10 4 4 7 7 10 10 4 4 7 7 9 9 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 6 6 14 14 6 6 13 13 8 8 8 24 24 24 25 25 25 9 9 27 27 9 9 28 28 13 13 32 32 14 14 33 33 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 6 6 6 6 6 6 12 12 12 12 10 10 10 10 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 16 17 7 9 10 7 9 10 2 5 2 5 1 6 1 6 2 4 2 4 8 19 20 8 19 20 8 19 20 13 14 13 14 13 14 1 5 1 5 1 5 11 21 22 11 21 22 11 21 22 15 24 25 15 24 25 15 24 25 16 27 16 27 17 28 17 28 29 30 31 29 30 31 29 30 31 18 32 18 32 18 33 18 33 3 17 3 17 3 16 3 16 -1.1071 178.9045 -112.3436 119.9903 3.4787 44.7217 -82.9445 160.544 177.1378 -4.044 20.4904 -160.6915 178.1448 -0.7548 -4.2076 176.8928 -178.2383 2.9186 4.0596 -174.7834 -71.9071 166.2196 51.2944 55.5625 -66.3109 178.7639 176.7741 54.9007 -60.0245 12.0154 -168.5967 -114.9325 64.4554 123.9874 -56.6247 179.6116 -1.5529 -62.7114 116.1241 60.717 -120.4476 -179.8199 -58.1537 58.1427 -58.4071 63.2591 179.5555 57.0273 178.6934 -65.0102 179.8792 58.0659 -58.1217 58.1511 -63.6622 -179.8498 -57.5636 -179.377 64.4355 178.6513 -1.7745 -0.7288 178.8454 -178.6697 2.4068 0.7347 -178.1888 60.5253 -59.8965 -179.6233 -177.4966 62.0816 -57.6453 -61.6874 177.8908 58.164 0.2531 179.9029 -179.3304 0.3194 -0.2607 -179.8231 178.6654 -0.897 -179.755 0.2326 0.5985 -179.4139 179.7608 -0.2277 -0.6669 179.3446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8952 LenP2D= 29394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.77D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00274 0.00298 0.00384 0.00412 0.00438 0.00535 0.01263 0.01292 0.01418 0.01899 0.02042 0.02049 0.02075 0.02089 0.02096 0.02107 0.02122 0.02156 0.02659 0.03508 0.03560 0.03710 0.04401 0.04730 0.04814 0.04822 0.05018 0.05507 0.05554 0.06964 0.08232 0.08265 0.08373 0.08629 0.12041 0.12217 0.12340 0.12861 0.15231 0.15685 0.15896 0.15979 0.16000 0.16000 0.16001 0.16013 0.16026 0.16513 0.18483 0.21885 0.21998 0.22029 0.22232 0.23019 0.23301 0.24222 0.24814 0.24976 0.25233 0.25311 0.26144 0.28363 0.28961 0.29423 0.29930 0.31175 0.31807 0.32472 0.32703 0.32795 0.32835 0.32896 0.33200 0.34089 0.34116 0.34231 0.34340 0.34672 0.35044 0.35643 0.37637 0.40280 0.41155 0.41631 0.41836 0.44879 0.45021 0.45198 0.45761 0.46226 0.48735 0.49695 0.51440 0.83615 1.02344 RFO step: Lambda=-2.57788781D-08. 1 2 0.00071652 0.00000033 0.00000019 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.36642 2.36850 2.65432 1.86971 2.79107 2.62226 1.92348 2.63770 2.70731 1.92805 2.95173 2.91340 2.96148 2.91708 2.08990 2.09418 2.92294 2.09276 2.09914 2.67235 2.68585 2.91661 2.09531 2.09554 2.66891 2.06833 2.65750 2.06822 2.09089 2.09046 2.08838 2.67248 2.07464 2.67344 2.06693 1.93764 1.99701 2.16461 2.11492 1.97768 2.17624 2.12880 1.94566 1.97145 1.76090 1.96659 1.89714 1.90960 1.99224 1.88574 1.88659 1.91873 1.91548 1.86012 1.95494 1.91596 1.92321 1.90932 1.89437 1.86365 2.12286 2.09197 2.06809 2.22051 2.20873 1.85383 1.96719 1.90272 1.90822 1.91304 1.91363 1.85567 2.24975 2.19901 1.83440 2.11243 2.09144 2.07921 2.11285 2.09348 2.07644 1.93835 1.93758 1.94403 1.87911 1.88063 1.88141 2.08752 2.09254 2.10311 2.08886 2.11812 2.07618 2.14855 2.03825 2.09638 -0.01218 3.12325 -2.02249 2.02549 -0.01103 0.99632 -1.23889 3.00778 3.11970 -0.01335 0.09703 -3.03601 3.08315 -0.04365 -0.02576 3.13062 -3.09669 0.03668 0.01323 -3.13658 -1.16541 2.97769 0.97112 1.07240 -1.06768 -3.07426 -3.09116 1.05195 -0.95463 -0.02893 3.13806 -2.25317 0.91381 1.91748 -1.19872 -3.09526 0.03168 -1.04786 2.07907 1.10628 -2.04997 -3.11160 -0.98692 1.06086 -0.98962 1.13506 -3.10035 1.05093 -3.10757 -1.05979 -3.13119 1.02368 -0.99821 1.02351 -1.10480 -3.12670 -1.00387 -3.13218 1.12911 -3.13946 -0.01368 -0.02292 3.10285 3.13681 0.02681 0.01982 -3.09018 1.04846 -1.04163 -3.13842 -3.11225 1.08084 -1.01594 -1.08148 3.11162 1.01484 0.00894 -3.13938 -3.11694 0.01792 -0.00272 -3.13490 3.10758 -0.02460 -3.13926 0.00869 0.00910 -3.12614 3.13582 -0.01174 -0.01496 3.12067 -0.00003 -0.00005 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 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-0.00029 -0.00029 -0.00029 -0.00029 -0.00030 -0.00030 0.00005 -0.00007 0.00006 -0.00006 0.00008 -0.00005 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00005 0.00005 0.00005 0.00005 -0.00004 -0.00005 -0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00001 0.00001 -0.00005 -0.00005 0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00004 0.00001 -0.00001 0.00005 -0.00005 -0.00009 -0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 -0.00004 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00006 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00003 -0.00003 0.00006 -0.00003 -0.00001 0.00000 -0.00005 0.00007 -0.00002 -0.00008 -0.00014 0.00002 0.00010 -0.00003 0.00012 0.00000 0.00001 0.00004 0.00002 -0.00001 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0.00033 -0.00017 -0.00014 -0.00022 -0.00010 -0.00031 0.00043 0.00023 -0.00016 0.00006 -0.00016 0.00007 -0.00006 0.00014 -0.00006 0.00014 -0.00052 -0.00051 -0.00047 -0.00070 -0.00069 -0.00064 -0.00050 -0.00049 -0.00044 -0.00093 -0.00071 -0.00079 -0.00057 -0.00092 -0.00070 0.00000 -0.00022 -0.00009 -0.00031 0.00012 -0.00010 0.00004 0.00003 0.00004 0.00003 0.00002 0.00004 -0.00005 -0.00006 -0.00004 -0.00011 -0.00012 -0.00012 -0.00011 -0.00013 -0.00012 -0.00010 -0.00011 -0.00011 0.00031 0.00040 0.00009 0.00018 -0.00031 -0.00029 -0.00009 -0.00007 0.00002 0.00000 0.00002 0.00004 0.00002 0.00004 0.00004 0.00002 0.00004 -0.00001 -0.00004 -0.00009 -0.00013 0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00008 0.00009 -0.00004 -0.00004 0.00008 -0.00005 0.00007 2.36639 2.36847 2.65434 1.86970 2.79110 2.62226 1.92346 2.63774 2.70731 1.92804 2.95176 2.91336 2.96142 2.91705 2.08990 2.09416 2.92295 2.09277 2.09912 2.67238 2.68581 2.91661 2.09530 2.09555 2.66890 2.06834 2.65756 2.06821 2.09088 2.09045 2.08839 2.67250 2.07462 2.67342 2.06691 1.93767 1.99698 2.16458 2.11492 1.97764 2.17629 2.12878 1.94558 1.97129 1.76092 1.96671 1.89712 1.90971 1.99224 1.88574 1.88665 1.91873 1.91549 1.86006 1.95497 1.91597 1.92321 1.90929 1.89435 1.86366 2.12273 2.09208 2.06810 2.22049 2.20874 1.85385 1.96718 1.90274 1.90821 1.91304 1.91363 1.85567 2.24970 2.19902 1.83443 2.11244 2.09132 2.07932 2.11285 2.09354 2.07637 1.93837 1.93758 1.94403 1.87912 1.88062 1.88140 2.08748 2.09259 2.10310 2.08882 2.11812 2.07621 2.14851 2.03822 2.09644 -0.01248 3.12308 -2.02211 2.02590 -0.01069 0.99615 -1.23903 3.00756 3.11960 -0.01366 0.09747 -3.03579 3.08299 -0.04359 -0.02592 3.13069 -3.09675 0.03682 0.01317 -3.13645 -1.16593 2.97718 0.97065 1.07170 -1.06837 -3.07490 -3.09165 1.05146 -0.95507 -0.02986 3.13735 -2.25397 0.91324 1.91656 -1.19942 -3.09526 0.03145 -1.04795 2.07876 1.10640 -2.05008 -3.11157 -0.98690 1.06090 -0.98959 1.13508 -3.10031 1.05088 -3.10763 -1.05984 -3.13130 1.02356 -0.99833 1.02339 -1.10493 -3.12682 -1.00397 -3.13229 1.12900 -3.13915 -0.01329 -0.02283 3.10303 3.13650 0.02652 0.01973 -3.09025 1.04848 -1.04164 -3.13840 -3.11221 1.08086 -1.01590 -1.08143 3.11164 1.01488 0.00893 -3.13942 -3.11703 0.01779 -0.00271 -3.13489 3.10758 -0.02460 -3.13921 0.00861 0.00918 -3.12618 3.13578 -0.01166 -0.01500 3.12074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.003584 0.000717 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.041093e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 13 13 14 14 15 15 15 16 16 17 17 10 12 18 34 6 12 23 10 12 26 7 9 10 8 19 20 11 21 22 13 14 15 24 25 16 27 17 28 29 30 31 18 32 18 33 1.2523 1.2534 1.4046 0.9894 1.477 1.3876 1.0179 1.3958 1.4326 1.0203 1.562 1.5417 1.5671 1.5437 1.1059 1.1082 1.5468 1.1074 1.1108 1.4141 1.4213 1.5434 1.1088 1.1089 1.4123 1.0945 1.4063 1.0945 1.1064 1.1062 1.1051 1.4142 1.0979 1.4147 1.0938 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 18 6 6 12 10 10 12 4 4 4 7 7 9 6 6 6 8 8 19 7 7 7 11 11 21 6 6 13 1 1 5 8 8 8 15 15 24 2 2 4 9 9 16 9 9 17 11 11 11 29 29 30 13 13 18 14 14 18 3 3 16 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 34 12 23 23 12 26 26 7 9 10 9 10 10 8 19 20 19 20 20 11 21 22 21 22 22 13 14 14 5 6 6 15 24 25 24 25 25 4 5 5 16 27 27 17 28 28 29 30 31 30 31 31 18 32 32 18 33 33 16 17 17 111.0184 114.4202 124.0228 121.1757 113.3125 124.6891 121.9711 111.4779 112.9556 100.8922 112.6773 108.698 109.4119 114.1469 108.0447 108.0934 109.9353 109.7487 106.5773 112.0097 109.7766 110.1921 109.396 108.5397 106.7791 121.6309 119.8608 118.4927 127.2261 126.5512 106.2168 112.7116 109.0181 109.333 109.6089 109.6429 106.3221 128.901 125.9939 105.1032 121.0333 119.8307 119.1299 121.0573 119.9473 118.9711 111.0596 111.0152 111.3844 107.665 107.7521 107.7971 119.6061 119.8936 120.4992 119.6826 121.3592 118.9561 123.1026 116.7829 120.1136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 34 34 12 12 12 23 23 23 6 6 23 23 12 12 26 26 10 10 26 26 4 4 4 9 9 9 10 10 10 4 4 7 7 10 10 4 4 7 7 9 9 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 6 6 14 14 6 6 13 13 8 8 8 24 24 24 25 25 25 9 9 27 27 9 9 28 28 13 13 32 32 14 14 33 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 18 18 6 6 6 6 6 6 12 12 12 12 10 10 10 10 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 16 17 7 9 10 7 9 10 2 5 2 5 1 6 1 6 2 4 2 4 8 19 20 8 19 20 8 19 20 13 14 13 14 13 14 1 5 1 5 1 5 11 21 22 11 21 22 11 21 22 15 24 25 15 24 25 15 24 25 16 27 16 27 17 28 17 28 29 30 31 29 30 31 29 30 31 18 32 18 32 18 33 18 33 3 17 3 17 3 16 3 -0.698 178.9491 -115.8799 116.052 -0.6319 57.0849 -70.9832 172.3329 178.7455 -0.7647 5.5596 -173.9506 176.6518 -2.5009 -1.476 179.3714 -177.4272 2.1017 0.758 -179.7131 -66.7731 170.6091 55.6408 61.4442 -61.1736 -176.1419 -177.1102 60.272 -54.6963 -1.6573 179.7975 -129.0973 52.3576 109.8635 -68.6816 -177.3452 1.8149 -60.038 119.1221 63.3851 -117.4548 -178.2816 -56.5465 60.7827 -56.7011 65.034 -177.6368 60.214 -178.0508 -60.7216 -179.4042 58.6526 -57.1935 58.6426 -63.3005 -179.1467 -57.5174 -179.4606 64.6933 -179.8776 -0.784 -1.3132 177.7804 179.7261 1.5363 1.1355 -177.0542 60.0721 -59.6813 -179.8181 -178.3191 61.9276 -58.2092 -61.964 178.2826 58.1458 0.5121 -179.8733 -178.5877 1.0269 -0.1556 -179.6165 178.0515 -1.4094 -179.8665 0.4978 0.5213 -179.1144 179.6692 -0.6726 -0.857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:15,11,8,13,14,16,17,7,9,18,10,12,6,5,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:34O1O1ONNCCCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s6;s1s5s6;s8;s2s4s5;s9;s9;s11;s13;s14;s3s16s17;s7;s7;s8;s8;s4;s11;s11;s5;s13;s14;s15;s15;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.624140 0.000000 6.433933 8.308713 0.000000 3.562405 2.349750 6.437844 0.000000 2.321960 2.359773 7.271527 2.283133 0.000000 2.509463 3.589578 5.662567 1.496685 2.399848 0.000000 3.121346 4.527886 6.378643 2.510186 3.442872 1.541554 0.000000 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|33 H 1S|2S|34 H 1S|2S 1.13243 0.85922 0.97304 0.83363 1.08967 1.24621 1.08049 0.35311 0.41251 0.19552 1.13243 0.85926 0.97377 0.81752 1.06878 1.15262 1.19784 0.32175 0.32872 0.33707 1.13226 0.85948 0.94653 0.88912 1.04377 1.30211 1.12808 0.27619 0.51637 0.32992 1.15915 0.83113 0.81415 0.77211 1.11860 0.99052 1.00101 0.36838 0.18890 0.20588 1.15919 0.83108 0.82995 0.72176 1.10733 1.02190 0.98370 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AuxInfo=1/0/N:15,11,8,13,14,16,17,7,9,18,10,12,6,5,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:34O1O1ONNCCCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s6;s1s5s6;s8;s2s4s5;s9;s9;s11;s13;s14;s3s16s17;s7;s7;s8;s8;s4;s11;s11;s5;s13;s14;s15;s15;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.715054 0.000000 6.576215 8.347080 0.000000 3.570567 2.383442 6.534863 0.000000 2.373031 2.394564 7.310685 2.239193 0.000000 2.522214 3.625048 5.784309 1.476972 2.371923 0.000000 3.103393 4.610788 6.529299 2.512100 3.457721 1.561989 0.000000 4.589456 5.339065 6.541650 3.134040 4.727036 2.606795 1.543652 0.000000 3.130189 4.632920 4.243298 2.516839 3.435894 1.541705 2.583315 3.140723 0.000000 1.252257 3.560321 6.460836 2.347797 1.395810 1.567147 2.542682 3.953718 2.537480 0.000000 5.527497 6.586084 7.637691 4.546763 5.926847 3.975456 2.562208 1.546753 4.547572 5.101904 0.000000 3.569989 1.253355 7.408453 1.387638 1.432646 2.408655 3.491452 4.380571 3.495723 2.362945 5.677595 0.000000 4.305679 4.684715 3.751124 2.863879 4.070589 2.581365 3.747279 3.954638 1.414145 3.564740 5.443221 3.787812 0.000000 3.214313 5.927249 3.695769 3.834638 4.360501 2.564935 3.091600 3.655263 1.421288 3.170701 4.766116 4.733761 2.436700 0.000000 6.974083 7.566736 8.087622 5.553227 7.222177 5.178950 3.943958 2.572539 5.531764 6.469046 1.543404 6.773228 6.164697 5.767454 0.000000 5.278262 5.989703 2.478434 4.275230 5.335529 3.882260 4.912285 4.967950 2.460440 4.750267 6.348463 5.148090 1.412327 2.820682 6.905981 0.000000 4.421882 7.005317 2.401085 4.977883 5.555563 3.867042 4.425825 4.729928 2.461706 4.454845 5.773504 5.878335 2.821763 1.406289 6.551624 2.451333 0.000000 5.324996 7.032610 1.404605 5.153477 5.968370 4.381665 5.183233 5.291309 2.840116 5.111397 6.487457 6.050850 2.442983 2.439158 7.076214 1.414213 1.414725 0.000000 2.839344 5.486501 6.381974 3.438916 3.940234 2.175560 1.105926 2.184052 2.816304 2.748567 2.784289 4.301148 4.159414 2.787907 4.232031 5.139005 4.098204 5.110077 0.000000 3.279032 4.360028 7.594787 2.711445 3.331789 2.177858 1.108190 2.183345 3.517962 2.703138 2.810185 3.370109 4.623768 4.100539 4.242208 5.880557 5.472011 6.231049 1.774962 0.000000 4.852230 5.836685 5.593315 3.495197 5.162391 2.831936 2.183145 1.107442 2.773138 4.280706 2.180960 4.838532 3.427695 3.117214 2.805815 4.204642 3.953792 4.423939 2.553688 3.098953 0.000000 5.137666 4.835874 6.990775 2.836050 4.745986 2.872692 2.191007 1.110817 3.531351 4.277656 2.172320 4.076081 4.040636 4.363129 2.784764 5.143171 5.399900 5.729318 3.105290 2.531444 1.780617 0.000000 4.534201 2.705126 6.728414 1.017861 3.209581 2.213550 2.889253 2.995873 2.992868 3.337831 4.392007 2.103308 3.051844 4.339755 5.154452 4.395921 5.372833 5.393436 3.924892 3.104987 3.330494 2.374475 0.000000 5.378030 7.224076 7.475194 5.108910 6.217257 4.242139 2.787327 2.177061 4.659974 5.201140 1.108789 6.204227 5.707692 4.547505 2.181773 6.493184 5.493645 6.394401 2.550644 3.144212 2.526956 3.086951 5.123769 0.000000 5.616082 6.433834 8.566504 4.675090 5.859876 4.257477 2.780700 2.181240 5.138151 5.180868 1.108914 5.619042 6.090319 5.466066 2.182304 7.132837 6.602302 7.352464 3.086166 2.570758 3.094806 2.530122 4.558722 1.774881 0.000000 2.738716 2.713568 8.022478 3.211319 1.020278 3.364657 4.371406 5.698956 4.347600 2.147148 6.828880 2.154381 4.938541 5.161980 8.163265 6.129089 6.305653 6.728100 4.754541 4.128708 6.162353 5.721282 4.140348 7.078964 6.680765 0.000000 4.733497 3.962276 4.639681 2.472265 3.908474 2.790913 4.039182 4.185614 2.176612 3.770692 5.723918 3.285999 1.094514 3.432776 6.382417 2.167395 3.915988 3.430165 4.681354 4.742986 3.836585 3.981059 2.471420 6.170280 6.257611 4.757722 0.000000 2.779662 6.258098 4.560092 4.206928 4.424923 2.762895 2.888449 3.676177 2.184251 3.073842 4.530087 5.013355 3.432160 1.094455 5.692248 3.914606 2.160205 3.425410 2.224423 3.791570 3.340210 4.554100 4.805363 4.115920 5.135644 5.155887 4.343572 0.000000 7.372057 7.250715 8.487690 5.425726 7.263464 5.351280 4.269813 2.841531 5.798075 6.700742 2.198547 6.611802 6.258262 6.271934 1.106450 7.070181 7.082097 7.443669 4.798797 4.456823 3.173928 2.598873 4.857464 3.108629 2.548854 8.205866 6.289079 6.322826 0.000000 7.190025 7.963978 7.376963 5.805415 7.555610 5.338167 4.273193 2.837694 5.375425 6.715492 2.197814 7.118184 5.883728 5.483764 1.106222 6.419722 6.054171 6.492254 4.469952 4.811626 2.618999 3.146460 5.394148 2.547259 3.108453 8.534232 6.201348 5.520225 1.786279 0.000000 7.706216 8.484365 8.982885 6.536258 8.081713 6.111794 4.758452 3.535659 6.515197 7.300471 2.201646 7.699762 7.222712 6.636064 1.105126 7.940047 7.407125 8.018716 4.909802 4.930695 3.819709 3.801715 6.174143 2.528378 2.528564 8.985096 7.471115 6.438794 1.786385 1.786713 0.000000 6.238837 6.353544 2.748231 4.890807 6.030031 4.758661 5.838600 5.779307 3.450945 5.628005 7.175053 5.684785 2.178415 3.918495 7.594010 1.097855 3.449097 2.186608 6.161000 6.765197 5.010641 5.800392 4.876223 7.407011 7.960484 6.782920 2.492349 5.012317 7.647583 7.065752 8.649619 0.000000 4.931612 7.996622 2.594288 5.965359 6.384627 4.749188 5.118607 5.428360 3.459233 5.194735 6.271241 6.837518 3.915315 2.185156 7.029488 3.434558 1.093772 2.167046 4.589765 6.144956 4.646090 6.214182 6.390523 5.814816 7.120737 7.075740 5.009367 2.505828 7.681056 6.479944 7.781192 4.342772 0.000000 7.213634 8.479526 0.989409 6.806108 7.683916 6.247304 7.095002 7.029767 4.720315 6.974756 8.195578 7.648601 3.945438 4.421303 8.555124 2.545293 3.244376 1.987146 7.072028 8.143295 6.076481 7.346419 6.912023 8.138453 9.122727 8.388851 4.662457 5.370150 8.850926 7.825571 9.491344 2.392858 3.566943 0.000000 0.4084829 0.3168002 0.2254432 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= 206 206 206 207 207 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8914 LenP2D= 29207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.20D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -838.681566099844 -838.553126630619 0.128439469224 -838.972630529824 -0.419503899204 -839.034532115490 -0.061901585666 -839.112817238312 -0.078285122822 -839.122534316308 -0.009717077996 -839.123370612844 -0.000836296535 -839.123445591142 -0.000074978298 -839.123452843642 -0.000007252500 -839.123507659464 -0.000054815821 -839.123507584706 0.000000074758 -839.123507995661 -0.000000410955 -839.123508091170 -0.000000095510 -839.123508103045 -0.000000011875 -839.123508103917 -0.000000000872 -839.123508104017 -0.000000000100 -839.123508104037 -0.000000000020 -839.123508104030 0.000000000007 -839.123508104 18 8.357859310962e+02 -4.601407537602e+03 1.604871683721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.01021167e-01 -1.08940169e+00 7.99691283e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023678877 -0.008088461 -0.071368327 -0.039708126 0.041068886 0.041185382 0.027908784 -0.003326395 0.003881695 0.001554866 0.004964900 -0.025971124 0.009324762 -0.019259676 0.012405239 -0.011391158 0.016627522 0.004286002 -0.001368195 -0.004838571 -0.007490793 0.003040852 -0.001429919 -0.003224139 -0.002415502 -0.000188250 -0.003749012 -0.031251660 0.016987767 0.069586278 -0.001474764 0.000092528 -0.000455310 0.038410027 -0.040463329 -0.034373602 -0.005458970 0.002437197 0.008501414 -0.007246613 -0.002815992 -0.008849916 -0.001660772 -0.006545521 -0.000083507 -0.001253555 -0.000206090 -0.002026137 0.002368734 -0.000051103 0.000858403 -0.001677242 -0.000838406 -0.004417147 0.001058462 0.000866232 0.002879091 0.000287465 0.001981753 0.001442339 -0.001683728 -0.000100560 -0.000964449 -0.002616526 -0.000248150 0.002824358 -0.002983990 0.000900299 0.006670485 0.001147618 0.001040455 -0.000250128 -0.000705685 0.000972527 0.000334461 -0.001551127 0.002292898 -0.001387589 -0.002717498 0.001265671 -0.000141627 0.000220397 0.000213835 0.000604139 -0.002456082 0.002553600 0.005862837 0.006395455 -0.000320021 -0.000020901 -0.002674704 -0.005539928 -0.001190191 0.004368607 0.000875662 0.006964821 0.002705064 -0.000652853 -0.001586733 -0.000174074 -0.000228506 -0.000736310 0.071368327 0.015465117 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -839.136523151680 -839.136619520110 -0.000096368430 -839.136618953698 0.000000566411 -839.136701274060 -0.000082320362 -839.136699991980 0.000001282080 -839.136701688530 -0.000001696550 -839.136701684754 0.000000003777 -839.136701694209 -0.000000009455 -839.136701695250 -0.000000001041 -839.136701695355 -0.000000000105 -839.136701695355 -0.000000000001 -839.136701695 11 8.350964149947e+02 -4.572728099316e+03 1.590861155388e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802067 -18.766241 -18.754715 -14.057426 -14.043313 -10.048961 -10.029309 -9.984009 -9.978737 -9.927336 -9.921154 -9.920651 -9.916538 -9.915467 -9.913305 -9.904812 -9.900745 -9.888074 -0.994625 -0.979873 -0.969234 -0.906645 -0.841156 -0.789536 -0.744080 -0.712776 -0.691211 -0.673592 -0.643959 -0.606919 -0.587225 -0.581207 -0.561878 -0.543454 -0.529370 -0.504536 -0.480665 -0.467905 -0.460189 -0.433803 -0.427280 -0.423037 -0.406544 -0.394681 -0.389096 -0.383778 -0.377392 -0.376255 -0.370380 -0.363896 -0.357452 -0.347761 -0.341236 -0.326269 -0.315586 -0.304454 -0.304022 -0.297933 -0.295581 -0.288931 -0.256084 -0.247200 -0.238973 -0.236183 -0.224700 -0.204769 -0.066361 -0.050930 -0.036101 0.001425 0.023593 0.037426 0.061098 0.074559 0.079805 0.084911 0.091078 0.093258 0.108280 0.122868 0.127329 0.129308 0.135498 0.142500 0.144602 0.159689 0.162391 0.165073 0.169600 0.173038 0.178236 0.185025 0.194229 0.203754 0.206999 0.208103 0.212139 0.225888 0.231312 0.238499 0.244814 0.261379 0.269813 0.270510 0.277764 0.286876 0.294000 0.302113 0.302908 0.313144 0.318588 0.323208 0.335271 0.336657 0.343213 0.347929 0.354450 0.358344 0.367822 0.378755 0.386619 0.391851 0.408817 0.412621 0.419964 0.431545 0.444458 0.454513 0.459981 0.467653 0.474275 0.480469 0.487646 0.491128 0.511884 0.515710 0.519513 0.548085 0.551798 0.564028 0.584632 0.609619 0.620015 0.633566 0.645321 0.677111 0.679657 0.700835 0.705140 0.713148 0.734630 0.751076 0.774711 0.783706 0.796306 0.804038 0.814020 0.838449 0.856098 0.865977 0.881656 0.886308 0.892269 0.916108 0.918977 0.936129 0.964544 0.975363 0.986693 1.009449 1.014536 1.033033 1.042194 1.050890 1.069333 1.081225 1.086679 1.107927 1.120164 1.171400 1.184046 1.199204 1.203249 1.246622 1.270350 1.285137 1.344052 1.428449 1.442075 1.505168 1.529913 1.633849 1.713533 1.717789 22.287058 22.381586 22.449419 22.523769 22.539163 22.567391 22.600106 22.626902 22.653005 22.672150 22.683901 22.701464 22.772736 31.445283 31.517355 41.510048 41.525180 41.546538 29.116891 29.117027 29.117712 22.043392 22.044448 15.959078 15.955948 15.957954 15.957298 15.954404 15.954674 15.954714 15.954417 15.956664 15.954353 15.957824 15.958764 15.957614 2.231732 2.583244 2.630199 2.272285 2.036944 1.581202 1.508542 1.540136 1.605668 1.636839 1.597826 1.611980 1.679301 1.571889 1.516988 1.681361 1.248785 1.342958 1.621446 1.652243 1.374178 1.260875 1.145080 1.384707 1.274888 1.726563 1.225046 1.600058 1.786215 1.516283 1.697173 1.373834 1.611153 1.598193 1.497876 1.563443 1.185942 1.744414 1.404424 1.321691 1.413049 1.100312 2.137462 2.247043 1.220517 2.002945 2.362644 1.747458 2.167459 1.381186 1.779333 2.325645 1.466839 1.471524 1.398388 1.289188 1.130733 1.622328 1.306234 1.747762 1.195853 1.256699 1.575071 1.634943 1.272024 1.705789 1.314695 1.560393 1.509497 1.448324 1.521287 0.992861 1.331522 1.310534 1.509152 1.585880 1.463080 1.517113 1.353693 1.747067 1.561835 1.453862 1.532293 1.614575 1.445532 1.628002 1.333820 1.595324 1.428595 1.418314 1.580315 1.757298 1.830902 1.407284 1.609317 1.538739 1.871655 1.757830 1.804872 1.957232 2.043946 2.192550 2.153339 2.096245 2.021373 1.820711 1.936717 2.187955 2.170348 2.324942 2.202044 2.446267 2.065223 2.376572 3.081642 2.276080 2.014459 2.109240 1.997964 2.043278 2.046403 2.103965 2.050361 3.123337 2.662212 2.270544 2.210628 2.411325 2.585526 2.548122 2.436083 2.306776 2.441727 2.159178 2.537456 2.718936 2.567862 2.554412 2.757852 2.844329 2.970633 2.780360 2.874052 2.881455 2.805680 2.737087 2.861804 3.040886 2.925475 2.876986 2.953769 2.774245 2.970994 2.643984 2.823065 2.944473 2.695867 2.637233 2.863061 2.812058 2.712876 2.530943 2.708739 2.772163 2.820737 2.874263 2.763851 2.668082 2.928181 3.308168 3.202212 3.244115 3.801580 5.113458 5.192321 5.045724 57.407746 57.396649 57.402639 57.413164 57.405131 57.407746 57.408589 57.402972 57.387864 57.379106 57.393292 57.398748 57.383246 80.073049 80.075757 105.845588 105.846519 105.842110 8.350964149947D+02 PT2986.100S 2018-01-21T02:03:13.000+01:00 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 33 34 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.175817 -0.189768 -0.423817 -0.449841 -0.426003 0.067193 -0.428886 -0.345052 0.431657 0.156079 -0.358686 0.144868 -0.374470 -0.323175 -0.711000 -0.421511 -0.399604 0.305101 0.228065 0.221852 0.229191 0.167743 0.311360 0.204242 0.201534 0.343656 0.249599 0.266262 0.213386 0.218722 0.223114 0.229610 0.258872 0.355521 0.00000 -10.04896 -10.02931 -9.98401 -9.97874 -9.92734 -9.92115 -9.92065 -9.91654 -9.91547 -9.91331 -9.90481 -9.90074 -9.88807 -0.99463 -0.97987 -0.96923 -0.90665 -0.84116 -0.78954 -0.74408 -0.71278 -0.69121 -0.67359 -0.64396 -0.60692 -0.58722 -0.58121 -0.56188 -0.54345 -0.52937 -0.50454 -0.48066 -0.46791 -0.46019 -0.43380 -0.42728 -0.42304 -0.40654 -0.39468 -0.38910 -0.38378 -0.37739 -0.37625 -0.37038 -0.36390 -0.35745 -0.34776 -0.34124 -0.32627 -0.31559 -0.30445 -0.30402 -0.29793 -0.29558 -0.28893 -0.25608 -0.24720 -0.23897 -0.23618 -0.22470 -0.20477 -0.06636 -0.05093 -0.03610 0.00142 0.02359 0.03743 0.06110 0.07456 0.07981 0.08491 0.09108 0.09326 0.10828 0.12287 0.12733 0.12931 0.13550 0.14250 0.14460 0.15969 0.16239 0.16507 0.16960 0.17304 0.17824 0.18503 0.19423 0.20375 0.20700 0.20810 0.21214 0.22589 0.23131 0.23850 0.24481 0.26138 0.26981 0.27051 0.27776 0.28688 0.29400 0.30211 0.30291 0.31314 0.31859 0.32321 0.33527 0.33666 0.34321 0.34793 0.35445 0.35834 0.36782 0.37876 0.38662 0.39185 0.40882 0.41262 0.41996 0.43154 0.44446 0.45451 0.45998 0.46765 0.47428 0.48047 0.48765 0.49113 0.51188 0.51571 0.51951 0.54809 0.55180 0.56403 0.58463 0.60962 0.62001 0.63357 0.64532 0.67711 0.67966 0.70083 0.70514 0.71315 0.73463 0.75108 0.77471 0.78371 0.79631 0.80404 0.81402 0.83845 0.85610 0.86598 0.88166 0.88631 0.89227 0.91611 0.91898 0.93613 0.96454 0.97536 0.98669 1.00945 1.01454 1.03303 1.04219 1.05089 1.06933 1.08123 1.08668 1.10793 1.12016 1.17140 1.18405 1.19920 1.20325 1.24662 1.27035 1.28514 1.34405 1.42845 1.44208 1.50517 1.52991 1.63385 1.71353 1.71779 22.28706 22.38159 22.44942 22.52377 22.53916 22.56739 22.60011 22.62690 22.65300 22.67215 22.68390 22.70146 22.77274 31.44528 31.51735 41.51005 41.52518 41.54654 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 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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 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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0.249787 0.251716 0.209905 0.214468 0.220694 0.222102 0.253474 0.355616 0.00000 4.72527394e-01 -9.61210517e-01 8.35323737e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2010 -2.4432 2.1232 3.4524 -105.9439 -110.1695 -110.1170 10.5646 13.6988 -2.2114 2.7996 -1.4261 -1.3735 10.5646 13.6988 -2.2114 61.1394 24.2812 31.9118 11.9638 5.2834 25.5644 39.3248 -11.1299 -33.7937 36.1274 -3222.5345 -2620.8857 -906.0349 144.1790 339.4451 9.9795 -54.7227 4.8054 86.3197 -1060.8365 -622.8564 -626.9109 -35.6232 101.7829 26.6230 0 -839.1367017 7.367E-9 1.881E-5 2.081417,-1.0602427,-1.0211743,7.854533,10.1847457,-1.6441092 C01 [X(C13H16N2O3)] 0.4725274 -0.9612105 0.8353237 @ -0.000017613 0.000003063 0.000029589 0.000036177 -0.000030742 -0.000023273 0.000013572 -0.000004493 0.000017666 0.000008258 -0.000005610 0.000040849 -0.000006447 0.000030345 -0.000021911 0.000038705 0.000047428 -0.000046145 -0.000029795 -0.000010986 0.000016915 -0.000001234 0.000026159 0.000000768 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232.15069999999992 AuxInfo=1/0/N:15,11,8,13,14,16,17,7,9,18,10,12,6,5,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:34O1O1ONNCCCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s6;s1s5s6;s8;s2s4s5;s9;s9;s11;s13;s14;s3s16s17;s7;s7;s8;s8;s4;s11;s11;s5;s13;s14;s15;s15;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000243328 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:15,11,8,13,14,16,17,7,9,18,10,12,6,5,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:34O1O1ONNCCCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s6;s1s5s6;s8;s2s4s5;s9;s9;s11;s13;s14;s3s16s17;s7;s7;s8;s8;s4;s11;s11;s5;s13;s14;s15;s15;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15974.inp" -scrdir="/scratch/" chk=000243328-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 000243328 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000205 0.000040 0.090426 0.026894 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.142592e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1307.6337967731 212 496 212 66 66 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:15,11,8,13,14,16,17,7,9,18,10,12,6,5,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:34O1O1ONNCCCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s6;s1s5s6;s8;s2s4s5;s9;s9;s11;s13;s14;s3s16s17;s7;s7;s8;s8;s4;s11;s11;s5;s13;s14;s15;s15;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.715054 0.000000 6.576215 8.347079 0.000000 3.570567 2.383443 6.534863 0.000000 2.373031 2.394563 7.310685 2.239194 0.000000 2.522213 3.625048 5.784309 1.476971 2.371923 0.000000 3.103393 4.610788 6.529298 2.512099 3.457721 1.561989 0.000000 4.589456 5.339065 6.541650 3.134040 4.727037 2.606796 1.543653 0.000000 3.130189 4.632921 4.243298 2.516839 3.435895 1.541705 2.583315 3.140724 0.000000 1.252257 3.560321 6.460836 2.347797 1.395810 1.567147 2.542682 3.953718 2.537480 0.000000 5.527497 6.586084 7.637691 4.546763 5.926847 3.975456 2.562208 1.546752 4.547572 5.101904 0.000000 3.569989 1.253355 7.408453 1.387638 1.432646 2.408655 3.491453 4.380571 3.495723 2.362945 5.677595 0.000000 4.305679 4.684715 3.751124 2.863880 4.070590 2.581365 3.747279 3.954639 1.414145 3.564740 5.443222 3.787813 0.000000 3.214313 5.927250 3.695769 3.834638 4.360502 2.564936 3.091600 3.655264 1.421288 3.170700 4.766115 4.733761 2.436701 0.000000 6.974084 7.566737 8.087622 5.553226 7.222177 5.178951 3.943958 2.572539 5.531765 6.469046 1.543405 6.773228 6.164698 5.767454 0.000000 5.278262 5.989704 2.478434 4.275230 5.335530 3.882261 4.912285 4.967951 2.460440 4.750267 6.348463 5.148091 1.412327 2.820682 6.905982 0.000000 4.421883 7.005318 2.401084 4.977883 5.555564 3.867042 4.425825 4.729929 2.461706 4.454845 5.773504 5.878336 2.821764 1.406290 6.551625 2.451333 0.000000 5.324996 7.032610 1.404605 5.153476 5.968371 4.381665 5.183232 5.291310 2.840115 5.111396 6.487457 6.050850 2.442983 2.439158 7.076215 1.414213 1.414725 0.000000 2.839344 5.486501 6.381973 3.438915 3.940234 2.175560 1.105926 2.184052 2.816304 2.748567 2.784289 4.301147 4.159414 2.787907 4.232032 5.139005 4.098204 5.110076 0.000000 3.279032 4.360028 7.594787 2.711444 3.331788 2.177858 1.108191 2.183346 3.517963 2.703138 2.810186 3.370109 4.623769 4.100539 4.242209 5.880557 5.472012 6.231049 1.774963 0.000000 4.852230 5.836686 5.593314 3.495198 5.162392 2.831937 2.183145 1.107443 2.773138 4.280706 2.180961 4.838533 3.427696 3.117214 2.805815 4.204642 3.953791 4.423939 2.553688 3.098954 0.000000 5.137665 4.835875 6.990775 2.836049 4.745986 2.872692 2.191006 1.110816 3.531350 4.277655 2.172320 4.076081 4.040636 4.363128 2.784764 5.143171 5.399900 5.729318 3.105289 2.531444 1.780617 0.000000 4.534201 2.705126 6.728414 1.017861 3.209581 2.213551 2.889253 2.995873 2.992868 3.337831 4.392007 2.103307 3.051845 4.339756 5.154453 4.395922 5.372834 5.393436 3.924892 3.104986 3.330495 2.374476 0.000000 5.378031 7.224076 7.475194 5.108910 6.217258 4.242140 2.787327 2.177061 4.659974 5.201141 1.108789 6.204227 5.707693 4.547505 2.181773 6.493184 5.493646 6.394402 2.550645 3.144213 2.526956 3.086951 5.123769 0.000000 5.616082 6.433835 8.566504 4.675090 5.859876 4.257477 2.780700 2.181239 5.138151 5.180867 1.108913 5.619041 6.090320 5.466066 2.182304 7.132837 6.602302 7.352464 3.086166 2.570758 3.094806 2.530122 4.558722 1.774881 0.000000 2.738715 2.713568 8.022478 3.211319 1.020278 3.364656 4.371406 5.698957 4.347601 2.147149 6.828880 2.154381 4.938542 5.161981 8.163265 6.129089 6.305654 6.728101 4.754541 4.128707 6.162353 5.721282 4.140348 7.078964 6.680764 0.000000 4.733497 3.962276 4.639681 2.472265 3.908474 2.790913 4.039182 4.185614 2.176612 3.770692 5.723918 3.285999 1.094513 3.432776 6.382417 2.167396 3.915988 3.430165 4.681353 4.742986 3.836585 3.981059 2.471420 6.170281 6.257610 4.757722 0.000000 2.779663 6.258098 4.560092 4.206928 4.424923 2.762895 2.888448 3.676177 2.184251 3.073842 4.530086 5.013356 3.432160 1.094455 5.692248 3.914606 2.160206 3.425410 2.224422 3.791571 3.340209 4.554099 4.805363 4.115920 5.135644 5.155887 4.343571 0.000000 7.372057 7.250716 8.487691 5.425725 7.263464 5.351281 4.269813 2.841531 5.798075 6.700742 2.198548 6.611802 6.258263 6.271934 1.106450 7.070182 7.082097 7.443669 4.798797 4.456824 3.173929 2.598874 4.857464 3.108629 2.548854 8.205866 6.289079 6.322825 0.000000 7.190025 7.963978 7.376963 5.805414 7.555610 5.338167 4.273193 2.837693 5.375424 6.715491 2.197814 7.118184 5.883728 5.483764 1.106222 6.419722 6.054171 6.492254 4.469951 4.811626 2.618999 3.146459 5.394148 2.547260 3.108453 8.534232 6.201347 5.520225 1.786280 0.000000 7.706216 8.484366 8.982886 6.536258 8.081713 6.111794 4.758452 3.535659 6.515197 7.300471 2.201646 7.699762 7.222713 6.636064 1.105126 7.940048 7.407125 8.018717 4.909802 4.930695 3.819710 3.801715 6.174143 2.528378 2.528564 8.985096 7.471115 6.438793 1.786385 1.786714 0.000000 6.238837 6.353544 2.748231 4.890807 6.030031 4.758661 5.838600 5.779307 3.450945 5.628005 7.175053 5.684785 2.178415 3.918495 7.594010 1.097855 3.449097 2.186608 6.161000 6.765198 5.010641 5.800392 4.876224 7.407012 7.960484 6.782920 2.492349 5.012317 7.647583 7.065751 8.649620 0.000000 4.931612 7.996622 2.594289 5.965359 6.384627 4.749188 5.118607 5.428360 3.459233 5.194735 6.271241 6.837518 3.915316 2.185156 7.029488 3.434558 1.093772 2.167046 4.589764 6.144956 4.646089 6.214182 6.390523 5.814817 7.120736 7.075740 5.009367 2.505828 7.681056 6.479943 7.781192 4.342772 0.000000 7.213634 8.479526 0.989409 6.806107 7.683917 6.247304 7.095002 7.029767 4.720315 6.974755 8.195578 7.648601 3.945438 4.421303 8.555124 2.545292 3.244376 1.987146 7.072028 8.143295 6.076481 7.346419 6.912023 8.138454 9.122727 8.388852 4.662457 5.370151 8.850927 7.825571 9.491345 2.392858 3.566944 0.000000 C13H16N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:15,11,8,13,14,16,17,7,9,18,10,12,6,5,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:34O1O1ONNCCCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s6;s1s5s6;s8;s2s4s5;s9;s9;s11;s13;s14;s3s16s17;s7;s7;s8;s8;s4;s11;s11;s5;s13;s14;s15;s15;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4084829 0.3168002 0.2254432 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= 9870 NPrTT= 50512 LenC2= 8914 LenP2D= 29207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.20D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -838.695157744613 -838.454985743771 0.240172000841 -838.969016106149 -0.514030362378 -839.080421877174 -0.111405771024 -839.125393205076 -0.044971327903 -839.135769295509 -0.010376090433 -839.136550476828 -0.000781181319 -839.136602941087 -0.000052464259 -839.136614024405 -0.000011083318 -839.136721482522 -0.000107458117 -839.136720731664 0.000000750858 -839.136721850628 -0.000001118964 -839.136721875699 -0.000000025071 -839.136721921534 -0.000000045836 -839.136721923520 -0.000000001985 -839.136721923695 -0.000000000175 -839.136721923717 -0.000000000022 -839.136721923728 -0.000000000011 -839.136721924 18 8.350963721028e+02 -4.572727952457e+03 1.590861061657e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736070. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.64D-15 1.00D-09 XBig12= 3.09D+02 9.39D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 7.85D+01 1.81D+00. 102 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 3.22D-01 7.58D-02. 102 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 1.88D-04 1.23D-03. 71 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 4.66D-08 1.53D-05. 9 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 4.71D-12 1.34D-07. 3 vectors produced by pass 6 Test12= 9.64D-15 1.00D-09 XBig12= 1.37D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 491 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.982 17.896 144.026 1.767 13.726 150.188 325.813 50.509 219.405 18.484 50.526 323.373 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2500S 2018-01-21T02:13:56.000+01:00 -18.80207 -18.76624 -18.75472 -14.05742 -14.04332 -10.04896 -10.02931 -9.98401 -9.97874 -9.92733 -9.92115 -9.92065 -9.91654 -9.91547 -9.91331 -9.90481 -9.90074 -9.88807 -0.99463 -0.97987 -0.96924 -0.90665 -0.84116 -0.78954 -0.74408 -0.71278 -0.69121 -0.67359 -0.64396 -0.60692 -0.58723 -0.58121 -0.56188 -0.54346 -0.52937 -0.50454 -0.48067 -0.46791 -0.46019 -0.43381 -0.42728 -0.42304 -0.40654 -0.39468 -0.38909 -0.38378 -0.37739 -0.37625 -0.37038 -0.36390 -0.35745 -0.34776 -0.34124 -0.32627 -0.31558 -0.30445 -0.30402 -0.29793 -0.29558 -0.28893 -0.25608 -0.24720 -0.23897 -0.23618 -0.22470 -0.20477 -0.06637 -0.05093 -0.03610 0.00142 0.02359 0.03743 0.06110 0.07456 0.07981 0.08491 0.09108 0.09326 0.10828 0.12287 0.12733 0.12931 0.13550 0.14250 0.14460 0.15969 0.16239 0.16508 0.16960 0.17304 0.17824 0.18502 0.19423 0.20375 0.20700 0.20810 0.21215 0.22588 0.23131 0.23851 0.24482 0.26137 0.26981 0.27051 0.27776 0.28689 0.29400 0.30211 0.30291 0.31315 0.31858 0.32321 0.33527 0.33665 0.34321 0.34793 0.35443 0.35835 0.36782 0.37875 0.38662 0.39185 0.40881 0.41262 0.41995 0.43155 0.44447 0.45451 0.45997 0.46765 0.47428 0.48047 0.48764 0.49114 0.51188 0.51571 0.51952 0.54808 0.55181 0.56403 0.58463 0.60962 0.62001 0.63354 0.64530 0.67710 0.67966 0.70084 0.70515 0.71315 0.73463 0.75106 0.77472 0.78370 0.79630 0.80404 0.81403 0.83845 0.85610 0.86598 0.88166 0.88630 0.89227 0.91611 0.91898 0.93613 0.96454 0.97537 0.98669 1.00944 1.01455 1.03303 1.04220 1.05087 1.06934 1.08122 1.08668 1.10792 1.12016 1.17140 1.18404 1.19921 1.20325 1.24662 1.27035 1.28514 1.34406 1.42844 1.44207 1.50516 1.52992 1.63383 1.71354 1.71778 22.28706 22.38159 22.44942 22.52377 22.53917 22.56739 22.60011 22.62690 22.65300 22.67215 22.68390 22.70146 22.77274 31.44528 31.51735 41.51004 41.52518 41.54654 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.212487 -0.229339 -0.429493 -0.452417 -0.395443 0.091916 -0.414442 -0.353949 0.441319 0.158281 -0.353839 0.151448 -0.387793 -0.337937 -0.697971 -0.387501 -0.368314 0.283020 0.225392 0.217249 0.223352 0.172815 0.326317 0.202266 0.200989 0.348864 0.249729 0.251736 0.209894 0.214462 0.220688 0.222107 0.253468 0.355616 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 N N C C C C C C C C C C C C C -0.212487 -0.229339 -0.073878 -0.126101 -0.046579 0.091916 0.028199 0.042218 0.441319 0.158281 0.049416 0.151448 -0.138065 -0.086200 -0.052927 -0.165395 -0.114846 0.283020 0.00000 4.55522939e-01 1.00950833e+00 -7.86414288e-01 1.86982275e+02 1.78955029e+01 1.44025977e+02 1.76707077e+00 1.37256880e+01 1.50188097e+02 -8.3309 -0.0003 0.0007 0.0008 4.5814 5.3324 26.6641 38.4789 49.8880 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0508 38.3291 49.8728 61.6101 77.1485 89.4140 123.6958 153.5621 161.5613 200.5761 213.5472 231.4016 248.3220 312.0262 320.0780 351.8132 359.1149 386.3387 404.1505 410.4086 418.5964 484.5473 511.7035 528.5389 601.2292 613.5183 620.7199 634.7626 650.7701 686.5265 709.8651 723.2653 732.7496 750.8287 786.3310 807.3758 809.9894 832.4084 878.8195 904.5907 936.0509 952.8493 958.4247 972.3441 997.0175 1005.4064 1042.7541 1072.9558 1086.8717 1103.0964 1115.0645 1144.0427 1148.6201 1182.7979 1194.9832 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1.0954 1.1001 1.1025 1.1010 1.0993 1.0894 1.0885 1.0936 1.0967 1.0660 1.0802 1.0797 0.0015 0.0036 0.0115 0.0034 0.0186 0.0248 0.0253 0.0711 0.1217 0.0927 0.0569 0.0437 0.2046 0.3555 0.2436 0.2816 0.0938 0.3747 0.3786 0.2932 0.3951 0.1634 0.4531 0.7024 1.5221 1.0234 1.0320 1.1093 0.3652 1.3728 0.8097 1.8050 0.4002 1.2896 0.5062 1.5518 0.5746 0.6523 0.9979 0.8157 0.7151 0.9790 0.7375 1.6652 2.8396 1.6145 1.7174 1.6379 1.7323 1.1305 1.7568 1.0543 1.8262 0.9372 2.8647 1.9249 1.5584 2.3997 1.3021 1.1725 1.1402 2.2561 1.5574 2.0634 1.7035 1.8156 1.8075 5.9175 1.3863 3.9471 1.3512 1.3591 1.3698 1.3410 1.4062 3.5094 9.7521 10.0270 14.3483 16.6058 5.4698 5.5110 5.4016 5.5881 5.8433 5.9554 6.0642 6.1176 6.1254 6.2321 6.3702 6.4124 6.5136 8.0553 8.1863 8.2688 1.1173 0.0835 0.0797 0.0419 0.2801 0.6866 0.0078 0.6523 2.5798 2.7660 2.2869 1.2175 2.0254 3.0167 1.7160 20.8240 120.4034 14.7673 7.7197 0.3714 4.6944 119.4655 23.9220 13.5731 7.9425 36.5464 4.7302 11.2655 139.1362 3.6793 1.0100 38.1370 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