Gaussian 09 GINC-KIMIK2022 CBGUSER 000297591 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 206.1778999999999 0 1 AuxInfo=1/0/N:15,14,16,17,11,10,12,13,5,3,7,6,8,2,9,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30NC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s5s6;s2;s1s8;s6;s7;s8;s9;s10;s11s14;s12;s13s16;s3;s3;s5;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4108.inp" -scrdir="/scratch/" chk=000297591.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 000297591 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 4 9 22 3 4 8 5 18 19 6 7 20 21 7 10 11 9 12 13 14 23 15 24 16 25 17 26 15 27 28 17 29 30 1.4119 1.4046 0.9995 1.4839 1.3962 1.4355 1.5421 1.1081 1.1122 1.4553 1.5082 1.1079 1.1135 1.4194 1.4003 1.3994 1.4406 1.4079 1.4104 1.3984 1.0872 1.3992 1.0887 1.3837 1.0873 1.3829 1.0842 1.3966 1.0881 1.0887 1.4206 1.0878 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 3 3 4 2 2 2 5 5 18 1 1 2 3 3 3 7 7 20 4 4 7 5 5 6 2 2 9 1 1 8 6 6 14 7 7 15 8 8 16 9 9 17 10 10 15 11 11 14 12 12 17 13 13 16 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 22 22 4 8 8 5 18 19 18 19 19 2 6 6 7 20 21 20 21 21 7 10 10 6 11 11 9 12 12 8 13 13 14 23 23 15 24 24 16 25 25 17 26 26 15 27 27 14 28 28 17 29 29 16 30 30 107.8938 125.8322 126.2511 121.5691 130.6159 107.8044 110.9524 110.9558 109.1058 109.7102 109.957 106.0392 109.4103 127.4346 123.1548 114.6439 108.9715 108.972 110.528 107.4812 105.8609 116.3799 123.5093 120.0894 120.938 119.9291 119.0815 106.703 134.3103 118.9866 108.1877 129.9619 121.8502 120.0633 120.3638 119.571 120.4716 120.0471 119.4812 118.8666 119.7082 121.4252 117.2354 120.9361 121.8285 120.0408 119.8552 120.1036 120.2527 119.7271 120.0201 121.3981 120.1306 118.4713 121.663 119.8678 118.4692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 22 22 4 4 22 22 4 4 4 8 8 8 3 3 8 8 3 3 4 4 2 2 2 18 18 18 19 19 19 1 1 2 2 3 3 20 20 21 21 4 4 10 10 4 4 7 7 5 5 6 6 2 2 12 12 2 2 9 9 1 1 8 8 6 6 23 23 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 12 12 29 29 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 4 4 4 4 9 9 9 9 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 2 6 2 6 8 13 8 13 5 18 19 5 18 19 1 6 1 6 9 12 9 12 7 20 21 7 20 21 7 20 21 7 10 7 10 6 11 6 11 6 11 5 11 5 11 14 23 14 23 15 24 15 24 1 13 1 13 16 25 16 25 17 26 17 26 15 27 15 27 14 28 14 28 17 29 17 29 16 30 16 30 11 28 11 28 13 30 13 30 0.0232 179.8226 178.3687 -1.832 -0.1983 179.9448 -178.5349 1.6082 26.7744 149.0078 -94.5194 -154.5669 -32.3335 84.1394 179.0921 -0.7176 0.1614 -179.6483 -179.0776 1.0079 -0.2778 179.8077 -40.1523 -164.6015 80.3248 -163.1075 72.4433 -42.6305 80.6398 -43.8094 -158.8831 168.3091 -13.3776 -11.9169 166.3964 30.8744 -151.7589 154.4961 -28.1371 -90.4234 86.9434 -4.2678 178.3434 177.3576 -0.0312 -178.4345 1.0662 -0.1809 179.3198 -177.3023 2.6884 0.1134 -179.896 0.2935 -179.8356 -179.7764 0.0945 179.8413 -0.1697 -0.0651 179.9239 179.7749 -0.2013 -0.0651 179.9586 0.3118 -179.9153 -179.1928 0.5801 0.0163 -179.9375 -179.9744 0.0717 0.0115 -179.9948 -179.9773 0.0164 0.0092 -179.9889 179.9852 -0.0129 -0.2302 179.7235 179.9974 -0.0489 0.0178 -179.9842 -179.9761 0.022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7556 LenP2D= 25552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.61D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00339 0.00763 0.01235 0.01413 0.01480 0.01637 0.01703 0.01733 0.01770 0.01816 0.01964 0.02029 0.02063 0.02088 0.02098 0.02105 0.02116 0.02119 0.02128 0.02137 0.02189 0.02208 0.02245 0.03550 0.04301 0.05537 0.05990 0.08901 0.09092 0.09650 0.11738 0.15135 0.15934 0.15991 0.15999 0.16000 0.16000 0.16004 0.16033 0.16099 0.20378 0.21942 0.22027 0.22265 0.22669 0.22858 0.24364 0.24498 0.24734 0.24929 0.25590 0.27728 0.30493 0.32297 0.32350 0.32648 0.32808 0.33029 0.34899 0.34966 0.34977 0.35035 0.35064 0.35119 0.35187 0.35293 0.35610 0.36792 0.38106 0.39154 0.40944 0.41557 0.41654 0.42471 0.43117 0.43195 0.44513 0.44727 0.45703 0.45940 0.46617 0.47225 0.47978 0.50459 RFO step: Lambda=-1.15532397D-07. 1 2 0.00071234 0.00000037 0.00000097 0.00000092 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 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 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 2.65930 2.64620 1.92207 2.85360 2.64864 2.72746 2.93625 2.09044 2.09909 2.75808 2.88757 2.08917 2.09981 2.71041 2.68310 2.66514 2.73299 2.68612 2.66670 2.66751 2.07341 2.67691 2.07291 2.66084 2.07092 2.66599 2.07090 2.67097 2.07028 2.07020 2.69717 2.07062 2.07077 1.90288 2.18940 2.18841 2.10039 2.30655 1.87473 1.91258 1.94123 1.92060 1.91054 1.91914 1.85917 1.90442 2.21518 2.16208 1.98567 1.92596 1.88200 1.92016 1.88217 1.86289 2.03175 2.16288 2.08827 2.08262 2.12317 2.07582 1.86747 2.34100 2.07471 1.87520 2.27432 2.13367 2.10500 2.09769 2.08022 2.11530 2.07958 2.08826 2.07725 2.10386 2.10207 2.05122 2.12339 2.10858 2.09210 2.09377 2.09726 2.08978 2.09574 2.09766 2.11373 2.09043 2.07903 2.11576 2.08442 2.08300 0.00569 3.08971 3.07469 -0.12447 -0.01074 3.12842 -3.07980 0.05937 0.52054 2.63537 -1.59176 -2.68808 -0.57325 1.48280 3.09128 0.00512 0.00175 -3.08441 -3.08919 0.05607 -0.00821 3.13704 -0.80852 -2.97646 1.27819 -2.94178 1.17346 -0.85508 1.30467 -0.86328 -2.89181 2.96125 -0.20607 -0.24588 2.86999 0.63174 -2.57082 2.80280 -0.39975 -1.45487 1.62576 -0.09370 3.10719 3.07246 -0.00984 -3.11656 -0.00036 -0.00148 3.11471 -3.06812 0.06390 0.01274 -3.13843 0.01164 -3.12777 -3.13296 0.01082 3.13092 -0.01036 -0.00667 3.13523 3.13642 -0.00101 -0.00791 3.13785 0.01012 3.14040 -3.10632 0.02395 -0.00423 3.14002 -3.13619 0.00806 0.00022 -3.14118 3.14150 0.00010 0.00114 -3.13881 3.13861 -0.00135 -0.00732 3.13161 -3.13757 0.00136 0.00269 -3.14054 -3.13910 0.00085 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00002 -0.00004 -0.00001 0.00005 0.00003 -0.00005 -0.00005 0.00000 -0.00001 -0.00004 0.00000 -0.00002 -0.00003 0.00002 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00001 -0.00001 0.00003 0.00003 -0.00005 0.00004 -0.00001 0.00003 0.00000 -0.00006 -0.00003 0.00005 0.00007 -0.00001 0.00000 0.00007 -0.00001 0.00001 0.00002 -0.00002 0.00004 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00009 0.00005 0.00003 -0.00003 0.00006 -0.00004 -0.00003 0.00006 -0.00009 0.00008 0.00002 -0.00004 0.00008 -0.00002 -0.00005 -0.00005 0.00008 -0.00009 0.00003 0.00003 0.00000 0.00004 -0.00005 0.00001 -0.00006 0.00006 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00003 -0.00002 0.00002 0.00001 -0.00004 0.00003 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00004 -0.00002 -0.00003 0.00005 0.00003 -0.00003 0.00000 0.00010 0.00013 -0.00032 -0.00030 -0.00035 -0.00015 0.00008 0.00027 0.00011 0.00023 0.00016 0.00000 0.00012 0.00005 0.00010 0.00008 0.00019 0.00016 -0.00029 0.00006 -0.00040 -0.00004 -0.00025 -0.00032 -0.00031 -0.00036 -0.00043 -0.00042 -0.00037 -0.00044 -0.00043 -0.00017 -0.00030 -0.00014 -0.00027 0.00019 0.00046 0.00028 0.00055 0.00031 0.00058 0.00000 -0.00027 0.00012 -0.00015 0.00024 0.00032 0.00011 0.00019 -0.00019 -0.00018 0.00007 0.00008 0.00046 0.00028 0.00017 -0.00001 -0.00041 -0.00025 -0.00002 0.00014 -0.00020 -0.00015 0.00003 0.00008 0.00001 0.00007 -0.00007 -0.00001 0.00005 -0.00001 0.00003 -0.00003 0.00005 0.00005 -0.00012 -0.00012 0.00000 0.00004 -0.00005 -0.00001 -0.00009 -0.00003 -0.00014 -0.00008 -0.00003 -0.00007 -0.00004 -0.00008 -0.00007 0.00001 0.00004 -0.00004 -0.00006 0.00012 -0.00012 0.00004 -0.00010 0.00001 0.00010 0.00010 -0.00013 -0.00010 -0.00001 -0.00003 -0.00018 0.00004 0.00000 -0.00001 0.00003 -0.00005 0.00007 -0.00001 0.00001 -0.00006 0.00004 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00014 -0.00020 -0.00012 -0.00007 0.00001 0.00006 -0.00006 -0.00007 0.00023 -0.00002 -0.00019 0.00010 -0.00013 0.00008 0.00005 -0.00009 -0.00012 0.00014 -0.00001 0.00006 0.00004 -0.00013 0.00010 0.00004 0.00007 -0.00001 -0.00007 -0.00001 0.00003 -0.00002 -0.00006 0.00000 0.00006 0.00002 -0.00008 0.00005 0.00010 -0.00002 -0.00008 -0.00004 -0.00004 0.00008 0.00001 -0.00005 0.00004 -0.00004 0.00000 0.00004 -0.00004 -0.00007 0.00011 0.00005 0.00010 -0.00015 -0.00007 0.00012 -0.00005 0.00059 0.00063 -0.00195 -0.00191 -0.00094 -0.00010 0.00161 0.00245 0.00035 0.00024 0.00047 0.00035 0.00025 0.00048 0.00001 -0.00003 0.00000 -0.00004 -0.00057 -0.00062 -0.00057 -0.00062 -0.00026 -0.00010 -0.00015 -0.00013 0.00004 -0.00002 -0.00013 0.00004 -0.00002 -0.00036 0.00006 -0.00032 0.00010 -0.00006 -0.00036 -0.00029 -0.00059 -0.00022 -0.00051 0.00035 0.00063 -0.00006 0.00023 -0.00064 -0.00095 -0.00020 -0.00052 0.00022 0.00018 -0.00007 -0.00012 0.00092 0.00017 0.00096 0.00020 -0.00016 -0.00003 -0.00021 -0.00008 -0.00103 -0.00064 -0.00008 0.00031 0.00002 -0.00018 0.00033 0.00013 -0.00012 -0.00002 -0.00007 0.00003 0.00011 0.00019 -0.00002 0.00006 -0.00003 0.00006 -0.00041 -0.00033 0.00015 0.00005 0.00034 0.00024 0.00001 -0.00007 -0.00006 -0.00015 -0.00003 0.00001 0.00003 -0.00002 -0.00003 0.00007 -0.00008 0.00003 -0.00006 0.00001 0.00004 0.00006 -0.00008 -0.00003 -0.00002 -0.00003 -0.00011 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00004 -0.00002 0.00000 -0.00005 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00004 -0.00016 -0.00010 -0.00010 0.00007 0.00002 -0.00009 0.00000 0.00014 0.00006 -0.00017 0.00006 -0.00006 0.00006 0.00000 -0.00014 -0.00004 0.00005 0.00003 0.00009 0.00004 -0.00009 0.00005 0.00004 0.00001 0.00005 -0.00006 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00007 0.00006 0.00006 0.00000 -0.00006 -0.00002 -0.00004 0.00007 0.00001 -0.00005 0.00004 -0.00003 0.00000 0.00003 -0.00001 -0.00005 0.00007 0.00003 0.00007 -0.00010 -0.00004 0.00009 -0.00005 0.00069 0.00076 -0.00228 -0.00221 -0.00129 -0.00025 0.00169 0.00272 0.00046 0.00047 0.00063 0.00035 0.00036 0.00053 0.00011 0.00004 0.00019 0.00013 -0.00086 -0.00056 -0.00097 -0.00066 -0.00052 -0.00041 -0.00046 -0.00049 -0.00039 -0.00044 -0.00050 -0.00040 -0.00045 -0.00054 -0.00024 -0.00046 -0.00017 0.00013 0.00010 -0.00001 -0.00004 0.00010 0.00007 0.00034 0.00037 0.00006 0.00009 -0.00040 -0.00063 -0.00010 -0.00033 0.00003 0.00000 0.00000 -0.00003 0.00138 0.00045 0.00113 0.00019 -0.00057 -0.00027 -0.00024 0.00006 -0.00123 -0.00079 -0.00006 0.00038 0.00003 -0.00012 0.00026 0.00012 -0.00007 -0.00003 -0.00004 0.00000 0.00016 0.00024 -0.00014 -0.00006 -0.00003 0.00009 -0.00047 -0.00034 0.00006 0.00002 0.00020 0.00016 -0.00002 -0.00014 -0.00010 -0.00023 2.65927 2.64621 1.92210 2.85359 2.64861 2.72753 2.93618 2.09046 2.09903 2.75809 2.88761 2.08923 2.09973 2.71038 2.68308 2.66511 2.73287 2.68615 2.66671 2.66752 2.07342 2.67689 2.07295 2.66082 2.07092 2.66594 2.07093 2.67097 2.07029 2.07021 2.69720 2.07062 2.07078 1.90293 2.18924 2.18831 2.10030 2.30662 1.87475 1.91248 1.94123 1.92074 1.91060 1.91897 1.85923 1.90436 2.21524 2.16208 1.98553 1.92592 1.88204 1.92019 1.88226 1.86293 2.03166 2.16293 2.08831 2.08263 2.12322 2.07576 1.86746 2.34102 2.07470 1.87518 2.27430 2.13370 2.10500 2.09763 2.08028 2.11536 2.07959 2.08820 2.07723 2.10382 2.10214 2.05122 2.12334 2.10862 2.09208 2.09377 2.09728 2.08977 2.09569 2.09772 2.11375 2.09051 2.07892 2.11572 2.08451 2.08295 0.00638 3.09047 3.07241 -0.12669 -0.01203 3.12817 -3.07811 0.06209 0.52100 2.63585 -1.59113 -2.68773 -0.57288 1.48333 3.09139 0.00517 0.00194 -3.08428 -3.09005 0.05551 -0.00918 3.13638 -0.80904 -2.97687 1.27773 -2.94228 1.17307 -0.85552 1.30416 -0.86368 -2.89226 2.96071 -0.20631 -0.24634 2.86982 0.63187 -2.57072 2.80280 -0.39979 -1.45477 1.62583 -0.09336 3.10756 3.07252 -0.00975 -3.11696 -0.00099 -0.00158 3.11438 -3.06809 0.06389 0.01274 -3.13846 0.01302 -3.12732 -3.13183 0.01102 3.13035 -0.01063 -0.00691 3.13530 3.13519 -0.00180 -0.00797 3.13823 0.01015 3.14028 -3.10607 0.02407 -0.00429 3.14000 -3.13623 0.00806 0.00037 -3.14094 3.14136 0.00004 0.00111 -3.13872 3.13814 -0.00169 -0.00727 3.13163 -3.13738 0.00152 0.00267 -3.14069 -3.13920 0.00063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000015 0.003575 0.000712 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.940234e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 4 9 22 3 4 8 5 18 19 6 7 20 21 7 10 11 9 12 13 14 23 15 24 16 25 17 26 15 27 28 17 29 30 1.4072 1.4003 1.0171 1.5101 1.4016 1.4433 1.5538 1.1062 1.1108 1.4595 1.528 1.1055 1.1112 1.4343 1.4198 1.4103 1.4462 1.4214 1.4112 1.4116 1.0972 1.4166 1.0969 1.4081 1.0959 1.4108 1.0959 1.4134 1.0955 1.0955 1.4273 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 9 3 3 4 2 2 2 5 5 18 1 1 2 3 3 3 7 7 20 4 4 7 5 5 6 2 2 9 1 1 8 6 6 14 7 7 15 8 8 16 9 9 17 10 10 15 11 11 14 12 12 17 13 13 16 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 22 22 4 8 8 5 18 19 18 19 19 2 6 6 7 20 21 20 21 21 7 10 10 6 11 11 9 12 12 8 13 13 14 23 23 15 24 24 16 25 25 17 26 26 15 27 27 14 28 28 17 29 29 16 30 30 109.0272 125.4435 125.3867 120.3438 132.1556 107.4143 109.5825 111.2244 110.0423 109.4658 109.9585 106.5226 109.115 126.9207 123.8778 113.7704 110.3492 107.8304 110.0173 107.8406 106.736 116.4108 123.924 119.649 119.3253 121.6486 118.9358 106.9983 134.1296 118.8719 107.4408 130.3088 122.2503 120.6074 120.1889 119.188 121.1979 119.1513 119.6485 119.0178 120.5424 120.4398 117.526 121.6611 120.8125 119.8687 119.9643 120.1639 119.7358 120.0771 120.1869 121.1076 119.773 119.1194 121.2241 119.4287 119.3472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 22 22 4 4 22 22 4 4 4 8 8 8 3 3 8 8 3 3 4 4 2 2 2 18 18 18 19 19 19 1 1 2 2 3 3 20 20 21 21 4 4 10 10 4 4 7 7 5 5 6 6 2 2 12 12 2 2 9 9 1 1 8 8 6 6 23 23 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 12 12 29 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 4 4 4 4 9 9 9 9 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 2 6 2 6 8 13 8 13 5 18 19 5 18 19 1 6 1 6 9 12 9 12 7 20 21 7 20 21 7 20 21 7 10 7 10 6 11 6 11 6 11 5 11 5 11 14 23 14 23 15 24 15 24 1 13 1 13 16 25 16 25 17 26 17 26 15 27 15 27 14 28 14 28 17 29 17 29 16 30 16 30 11 28 11 28 13 30 13 0.3259 177.0272 176.1668 -7.1319 -0.6156 179.2453 -176.4594 3.4015 29.8247 150.9958 -91.2012 -154.0158 -32.8447 84.9583 177.1171 0.2934 0.1 -176.7237 -176.9975 3.2124 -0.4706 179.7393 -46.3247 -170.5386 73.2348 -168.5518 67.2344 -48.9923 74.7518 -49.462 -165.6887 169.6671 -11.8072 -14.0877 164.4381 36.1961 -147.2969 160.5888 -22.9043 -83.3576 93.1493 -5.3688 178.0288 176.0388 -0.5636 -178.5656 -0.0207 -0.0849 178.46 -175.7902 3.6611 0.73 -179.8188 0.6667 -179.2079 -179.5054 0.6201 179.3885 -0.5935 -0.3823 179.6357 179.7035 -0.0578 -0.4535 179.7853 0.58 179.9315 -177.9793 1.3723 -0.2421 179.9101 -179.6907 0.4616 0.0124 -179.9764 179.9945 0.0057 0.0655 -179.8405 179.8288 -0.0772 -0.4195 179.428 -179.7697 0.0778 0.154 -179.94 -179.8572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1778999999999 AuxInfo=1/0/N:15,14,16,17,11,10,12,13,5,3,7,6,8,2,9,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30NC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s5s6;s2;s1s8;s6;s7;s8;s9;s10;s11s14;s12;s13s16;s3;s3;s5;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.291974 0.000000 3.704133 1.483943 0.000000 1.411924 1.396195 2.514122 0.000000 4.218599 2.493368 1.542125 2.843023 0.000000 2.570897 2.507950 2.969391 1.455316 2.547602 0.000000 3.786056 2.862610 2.567566 2.442973 1.508187 1.419360 0.000000 2.304627 1.435526 2.652607 2.288182 3.862159 3.688549 4.266860 0.000000 1.404562 2.307563 3.769430 2.277054 4.695712 3.695083 4.677613 1.440612 0.000000 3.098477 3.786092 4.349621 2.515754 3.829393 1.400328 2.443039 4.787832 4.444808 0.000000 4.985033 4.256343 3.814408 3.731551 2.517722 2.429753 1.399388 5.661375 6.002323 2.801615 0.000000 3.625498 2.620415 3.387178 3.682362 4.779268 5.046386 5.462002 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AuxInfo=1/0/N:15,14,16,17,11,10,12,13,5,3,7,6,8,2,9,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30NC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s5s6;s2;s1s8;s6;s7;s8;s9;s10;s11s14;s12;s13s16;s3;s3;s5;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288359 0.000000 3.717476 1.510062 0.000000 1.407242 1.401598 2.526503 0.000000 4.207041 2.503475 1.553799 2.834673 0.000000 2.564780 2.524926 2.979441 1.459515 2.557119 0.000000 3.797330 2.896875 2.581314 2.459600 1.528036 1.434286 0.000000 2.294868 1.443309 2.699803 2.293135 3.885998 3.701907 4.306952 0.000000 1.400306 2.322753 3.814475 2.286059 4.711946 3.702633 4.711315 1.446234 0.000000 3.106754 3.818873 4.374434 2.541488 3.860155 1.419837 2.467371 4.809146 4.455298 0.000000 5.001343 4.299388 3.835865 3.755922 2.566214 2.450226 1.410330 5.708743 6.039542 2.819044 0.000000 3.629587 2.638287 3.448449 3.700685 4.823504 5.074656 5.519167 1.421433 2.469268 6.220650 6.919869 0.000000 2.551248 3.673462 5.122571 3.670786 6.093850 5.045701 6.112384 2.502208 1.411158 5.637316 7.424345 2.886082 0.000000 4.513698 4.972909 5.214955 3.821686 4.374314 2.459557 2.848244 6.102324 5.852058 1.411587 2.447564 7.494764 7.048639 0.000000 5.300391 5.167733 4.999564 4.295946 3.870695 2.838430 2.462802 6.481385 6.527482 2.444905 1.416559 7.798102 7.836898 1.413418 0.000000 4.182329 3.848212 4.828804 4.658549 6.159428 6.103870 6.735824 2.438202 2.803004 7.098439 8.140706 1.408056 2.472867 8.447854 8.908831 0.000000 3.767281 4.246949 5.514600 4.646548 6.692801 6.091885 6.984421 2.835044 2.412843 6.853282 8.357611 2.469080 1.410783 8.255872 8.925741 1.427281 0.000000 4.436237 2.171051 1.106211 3.400774 2.187138 3.990925 3.513624 2.940080 4.254030 5.405717 4.703023 3.264098 5.424627 6.242011 5.952005 4.660250 5.567472 0.000000 4.206368 2.159596 1.110791 3.059217 2.196910 3.378455 2.962156 3.195900 4.293317 4.645684 4.036984 3.821822 5.557241 5.398325 5.147657 5.174805 5.901598 1.776646 0.000000 5.269168 3.461609 2.197999 3.879612 1.105540 3.449563 2.171088 4.809315 5.740486 4.627254 2.688251 5.601254 7.114947 4.886976 4.096764 6.983692 7.634688 2.578223 2.475490 0.000000 4.375566 2.834716 2.169406 3.144708 1.111170 2.997702 2.147084 4.049318 4.825112 4.258130 3.082840 4.928283 6.140975 4.792904 4.321377 6.202326 6.715658 2.424587 3.084923 1.778878 0.000000 1.017117 3.265338 4.635220 2.162154 4.930788 2.896227 4.270353 3.277955 2.155215 2.967244 5.302429 4.556435 2.913219 4.340608 5.342321 4.937794 4.278840 5.399284 5.102900 5.988951 5.059937 0.000000 2.835554 4.173772 5.019040 2.798467 4.742587 2.187810 3.464808 4.880876 4.214772 1.097199 3.915906 6.285936 5.206081 2.169571 3.433941 6.972886 6.518036 6.029708 5.282490 5.591283 5.090716 2.378944 0.000000 5.942078 4.932462 4.161825 4.625880 2.768669 3.443933 2.167830 6.372319 6.875656 3.915975 1.096937 7.470392 8.278776 3.439768 2.178818 8.763797 9.115921 4.867099 4.309394 2.454188 3.234366 6.319900 5.012810 0.000000 4.486779 2.984726 3.299850 4.269281 4.741520 5.508863 5.687052 2.191945 3.471289 6.769447 7.047914 1.095882 3.981912 7.948110 8.070589 2.178787 3.462499 2.820991 3.587742 5.344254 4.865331 5.464031 6.979577 7.451306 0.000000 2.895394 4.514621 6.008861 4.220216 6.844224 5.458093 6.666016 3.500718 2.194482 5.797192 7.895942 3.981933 1.095874 7.190073 8.132413 3.468143 2.185202 6.400262 6.440421 7.898244 6.873992 2.869927 5.180443 8.823748 5.077736 0.000000 5.194574 5.944125 6.277830 4.713372 5.469678 3.450395 3.943789 6.981752 6.572722 2.176599 3.442474 8.389144 7.664332 1.095546 2.180390 9.256452 8.940398 7.315700 6.425718 5.964524 5.861699 4.836802 2.493966 4.347024 8.907699 7.668772 0.000000 6.381082 6.232696 5.957881 5.391120 4.746346 3.933921 3.451151 7.565048 7.620703 3.439110 2.182254 8.867329 8.922759 2.180602 1.095505 9.995747 10.020247 6.872122 6.048884 4.790004 5.168030 6.375704 4.338804 2.508236 9.101454 9.192205 2.514746 0.000000 5.277172 4.784174 5.588279 5.701479 6.972328 7.132068 7.675654 3.434006 3.898463 8.166592 9.079932 2.171513 3.453596 9.501956 9.910961 1.095723 2.181703 5.257476 5.876971 7.716189 6.994799 6.028573 8.061597 9.640349 2.507371 4.358191 10.328119 10.990651 0.000000 4.697363 5.341020 6.605200 5.683150 7.783900 7.112766 8.053682 3.930630 3.410680 7.790140 9.416964 3.451758 2.170312 9.200446 9.936010 2.184254 1.095802 6.623187 6.972381 8.727569 7.778827 5.070026 7.364252 10.194258 4.354284 2.510570 9.827350 11.028035 2.497548 0.000000 1.3170565 0.2865461 0.2377151 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= 191 192 192 192 192 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7548 LenP2D= 25467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.93D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 192 192 192 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -671.108096604071 -671.183135518677 -0.075038914606 -671.303372118066 -0.120236599389 -670.851417971645 0.451954146421 -671.313660258619 -0.462242286974 -671.366584492472 -0.052924233853 -671.367029831396 -0.000445338925 -671.367070938695 -0.000041107299 -671.367083906742 -0.000012968046 -671.367000768799 0.000083137943 -671.367000748586 0.000000020213 -671.367001160393 -0.000000411807 -671.367001398861 -0.000000238467 -671.367001411806 -0.000000012945 -671.367001412355 -0.000000000549 -671.367001412460 -0.000000000105 -671.367001412476 -0.000000000016 -671.367001412 17 6.684514673992e+02 -3.722741688967e+03 1.301164543883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.97556366e-01 2.83302927e-01 -9.27555806e-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 30 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004934930 -0.024007864 0.004215697 0.005277676 0.007448064 -0.004190643 -0.000097281 -0.011578462 0.005778555 0.001520077 0.002117679 -0.003120615 0.002004502 -0.010479269 -0.005578904 0.013149369 -0.002761878 0.000783208 -0.003598380 -0.005733016 0.002261611 -0.008230286 0.009350795 -0.000517328 -0.001725050 0.006107918 -0.000025770 -0.001346851 0.006612414 -0.000498691 -0.000311602 -0.002986703 0.000372032 -0.009426528 -0.009846664 0.001129668 -0.019217851 0.006083541 -0.000838236 -0.002808668 0.010716733 0.000765489 -0.013115904 -0.000492823 -0.000184374 0.014878286 0.003631146 -0.000503335 0.017882805 -0.006795047 0.000653974 -0.000881871 0.000200461 0.000614262 -0.000994825 -0.001195294 -0.000443917 -0.000973945 0.001727120 -0.001150699 0.001613942 0.000112081 0.001186773 -0.003376885 0.015367496 -0.002398532 0.002861611 0.005763490 0.001318678 -0.001523866 -0.005143244 -0.000550185 0.001219704 -0.005964758 0.000735202 0.001517800 0.007853666 -0.000803735 -0.002793151 0.004236600 0.000690939 -0.004861247 0.000315386 0.000235773 0.004522971 -0.003139978 0.000319354 0.003900517 0.002480411 -0.000256249 0.024007864 0.006293541 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -671.372008565628 -671.372019203361 -0.000010637733 -671.372018934224 0.000000269137 -671.372019264032 -0.000000329807 -671.372019272642 -0.000000008610 -671.372019274390 -0.000000001749 -671.372019274524 -0.000000000134 -671.372019274502 0.000000000023 -671.372019274515 -0.000000000014 -671.372019275 9 6.678435823793e+02 -3.706550677134e+03 1.293416633412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.039479 -9.936191 -9.933860 -9.919489 -9.914520 -9.908252 -9.906200 -9.904619 -9.902999 -9.902530 -9.901945 -9.901298 -9.900492 -9.897777 -9.897324 -9.895777 -9.893554 -0.895482 -0.786478 -0.758942 -0.738904 -0.698092 -0.692093 -0.664689 -0.655718 -0.639693 -0.583087 -0.566642 -0.547733 -0.534467 -0.517594 -0.489743 -0.482074 -0.453728 -0.435464 -0.419273 -0.408557 -0.401428 -0.391758 -0.381911 -0.377664 -0.372068 -0.370076 -0.356393 -0.344150 -0.336536 -0.325938 -0.313514 -0.310766 -0.299517 -0.291157 -0.287870 -0.282824 -0.247112 -0.232220 -0.219861 -0.191296 -0.167063 -0.063529 -0.036542 -0.019178 -0.003690 0.040389 0.049750 0.092981 0.096483 0.105087 0.112371 0.117522 0.123365 0.126307 0.134570 0.138278 0.140540 0.151701 0.156630 0.173448 0.177005 0.178952 0.184791 0.192135 0.197965 0.205337 0.221369 0.224059 0.232601 0.237646 0.241870 0.247840 0.264708 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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 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|30 H 1S|2S 1.15910 0.83114 0.82073 0.74424 0.96915 0.99386 1.16236 0.15363 0.18260 0.46135 1.17426 0.81384 0.74121 0.41823 0.89780 0.89814 0.82404 -0.12238 -0.03862 0.21866 1.17424 0.81421 0.71887 0.66429 0.86917 0.89376 0.91635 0.12000 0.16236 0.19889 1.17429 0.81381 0.75106 0.39187 0.90411 0.85323 0.84321 -0.06448 0.05495 0.22593 1.17426 0.81418 0.72061 0.67869 0.87744 0.88505 0.91111 0.15957 0.17043 0.21007 1.17431 0.81378 0.75020 0.46662 0.90405 0.92533 0.79111 -0.06984 -0.20646 0.20356 1.17439 0.81381 0.75443 0.42620 0.92221 0.89406 0.76132 -0.13359 -0.15937 0.18762 1.17430 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0.26366 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.478159 0.174810 -0.532142 0.052031 -0.601411 0.247335 0.358929 0.167863 0.198784 -0.402783 -0.432017 -0.425117 -0.365251 -0.255254 -0.243935 -0.253326 -0.223630 0.219206 0.227556 0.224467 0.230942 0.307031 0.214042 0.234420 0.232502 0.230103 0.226613 0.226825 0.219362 0.220205 0.00000 -4.00221945e-01 2.95684972e-01 -1.04038533e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0173 0.7516 -0.2644 1.2921 -92.8093 -82.4471 -105.9738 1.5571 -0.2685 -0.8847 0.9341 11.2963 -12.2304 1.5571 -0.2685 -0.8847 -10.4708 22.9256 0.5780 1.1360 3.0725 3.3951 -1.9026 -2.0176 -1.1478 -7.2298 -4406.8021 -1028.7099 -151.8468 -10.2323 -10.6577 -6.3170 -5.6950 4.8291 1.2124 -902.6931 -949.5593 -227.9492 -0.0136 -7.3876 1.9815 0 -671.3720193 4.209E-9 3.601E-5 0.6944774,8.398515,-9.0929924,1.1577004,-0.1996341,-0.6577772 C01 [X(C16H13N1)] -0.4002219 0.295685 -0.1040385 @ 0.000000704 -0.000070731 0.000146949 -0.000032271 -0.000005803 -0.000065886 -0.000004201 0.000005853 0.000071176 -0.000008255 0.000017544 -0.000026541 0.000078066 -0.000043563 -0.000082324 -0.000015405 -0.000005862 0.000047884 0.000013435 0.000069235 0.000028205 0.000032023 0.000065090 0.000022662 0.000028274 -0.000040478 -0.000108292 -0.000056127 -0.000016489 -0.000034361 0.000021028 0.000083894 -0.000001830 -0.000001048 -0.000020667 0.000038605 -0.000026987 -0.000034562 -0.000009454 0.000043489 0.000019914 -0.000012001 -0.000013351 -0.000047633 0.000001701 -0.000031741 0.000011708 -0.000001980 0.000008400 0.000012537 0.000007428 0.000005455 -0.000005814 -0.000022257 -0.000020176 0.000009159 -0.000046101 -0.000015616 -0.000021044 0.000026055 -0.000026369 0.000016024 0.000046090 -0.000008001 0.000014353 -0.000048076 0.000016697 0.000006708 0.000026622 -0.000015058 -0.000026357 0.000005615 0.000000711 -0.000001919 -0.000005084 0.000004923 0.000015656 0.000004082 0.000003581 0.000004137 0.000008876 0.000001258 -0.000012698 -0.000005537 0.000010693 0.000005862 -0.000010601 0.000005871 -0.000004054 -0.000001623 206.1778999999999 AuxInfo=1/0/N:15,14,16,17,11,10,12,13,5,3,7,6,8,2,9,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30NC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s5s6;s2;s1s8;s6;s7;s8;s9;s10;s11s14;s12;s13s16;s3;s3;s5;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000297591 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:15,14,16,17,11,10,12,13,5,3,7,6,8,2,9,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30NC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s5s6;s2;s1s8;s6;s7;s8;s9;s10;s11s14;s12;s13s16;s3;s3;s5;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4617.inp" -scrdir="/scratch/" chk=000297591-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 000297591 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000149 0.000035 0.004498 0.001101 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.607527e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1073.9184269335 196 460 196 58 58 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 30 30 30 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 0 206.1778999999999 AuxInfo=1/0/N:15,14,16,17,11,10,12,13,5,3,7,6,8,2,9,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30NC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s5s6;s2;s1s8;s6;s7;s8;s9;s10;s11s14;s12;s13s16;s3;s3;s5;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288358 0.000000 3.717476 1.510062 0.000000 1.407241 1.401598 2.526504 0.000000 4.207040 2.503475 1.553798 2.834672 0.000000 2.564779 2.524926 2.979442 1.459515 2.557119 0.000000 3.797330 2.896875 2.581314 2.459600 1.528036 1.434287 0.000000 2.294868 1.443310 2.699804 2.293136 3.885998 3.701908 4.306953 0.000000 1.400307 2.322754 3.814476 2.286059 4.711946 3.702634 4.711316 1.446234 0.000000 3.106753 3.818873 4.374434 2.541487 3.860155 1.419836 2.467371 4.809146 4.455298 0.000000 5.001342 4.299388 3.835865 3.755922 2.566214 2.450226 1.410330 5.708743 6.039542 2.819044 0.000000 3.629587 2.638286 3.448449 3.700684 4.823504 5.074655 5.519167 1.421432 2.469268 6.220649 6.919869 0.000000 2.551249 3.673462 5.122572 3.670787 6.093850 5.045701 6.112385 2.502208 1.411158 5.637316 7.424345 2.886082 0.000000 4.513697 4.972909 5.214955 3.821686 4.374314 2.459556 2.848245 6.102324 5.852058 1.411587 2.447565 7.494763 7.048639 0.000000 5.300390 5.167732 4.999563 4.295945 3.870695 2.838429 2.462801 6.481385 6.527482 2.444905 1.416559 7.798102 7.836897 1.413418 0.000000 4.182329 3.848212 4.828804 4.658550 6.159428 6.103871 6.735825 2.438202 2.803004 7.098439 8.140706 1.408056 2.472867 8.447854 8.908831 0.000000 3.767282 4.246950 5.514600 4.646549 6.692801 6.091886 6.984421 2.835044 2.412842 6.853282 8.357611 2.469080 1.410783 8.255872 8.925741 1.427281 0.000000 4.436237 2.171051 1.106211 3.400774 2.187138 3.990925 3.513624 2.940080 4.254030 5.405717 4.703023 3.264098 5.424627 6.242011 5.952004 4.660250 5.567472 0.000000 4.206368 2.159595 1.110790 3.059217 2.196910 3.378455 2.962156 3.195899 4.293317 4.645684 4.036984 3.821822 5.557241 5.398325 5.147657 5.174805 5.901597 1.776645 0.000000 5.269168 3.461609 2.197998 3.879612 1.105540 3.449563 2.171088 4.809315 5.740486 4.627254 2.688251 5.601253 7.114947 4.886976 4.096764 6.983692 7.634688 2.578223 2.475490 0.000000 4.375565 2.834717 2.169406 3.144708 1.111169 2.997702 2.147083 4.049318 4.825113 4.258129 3.082840 4.928283 6.140975 4.792904 4.321376 6.202327 6.715658 2.424587 3.084923 1.778877 0.000000 1.017117 3.265338 4.635221 2.162154 4.930788 2.896227 4.270353 3.277956 2.155216 2.967244 5.302429 4.556435 2.913219 4.340608 5.342320 4.937795 4.278840 5.399284 5.102900 5.988951 5.059937 0.000000 2.835553 4.173771 5.019040 2.798467 4.742587 2.187810 3.464808 4.880876 4.214772 1.097199 3.915906 6.285936 5.206081 2.169571 3.433941 6.972886 6.518037 6.029708 5.282491 5.591284 5.090716 2.378944 0.000000 5.942078 4.932462 4.161825 4.625880 2.768669 3.443933 2.167830 6.372320 6.875657 3.915976 1.096938 7.470392 8.278776 3.439769 2.178818 8.763798 9.115922 4.867099 4.309394 2.454188 3.234366 6.319900 5.012810 0.000000 4.486779 2.984726 3.299850 4.269280 4.741520 5.508862 5.687052 2.191944 3.471288 6.769447 7.047914 1.095882 3.981912 7.948109 8.070588 2.178786 3.462498 2.820991 3.587741 5.344253 4.865331 5.464030 6.979577 7.451306 0.000000 2.895395 4.514621 6.008862 4.220216 6.844224 5.458093 6.666016 3.500718 2.194482 5.797191 7.895941 3.981933 1.095874 7.190073 8.132413 3.468144 2.185203 6.400262 6.440421 7.898243 6.873992 2.869927 5.180443 8.823749 5.077736 0.000000 5.194574 5.944125 6.277831 4.713372 5.469678 3.450394 3.943789 6.981752 6.572723 2.176600 3.442474 8.389144 7.664333 1.095546 2.180390 9.256452 8.940399 7.315700 6.425719 5.964524 5.861699 4.836802 2.493966 4.347025 8.907699 7.668772 0.000000 6.381082 6.232696 5.957881 5.391120 4.746346 3.933920 3.451150 7.565048 7.620703 3.439110 2.182254 8.867329 8.922759 2.180603 1.095505 9.995748 10.020247 6.872122 6.048884 4.790005 5.168029 6.375704 4.338804 2.508236 9.101453 9.192205 2.514746 0.000000 5.277173 4.784174 5.588279 5.701479 6.972328 7.132068 7.675654 3.434006 3.898463 8.166592 9.079932 2.171513 3.453597 9.501955 9.910960 1.095722 2.181703 5.257476 5.876970 7.716188 6.994799 6.028574 8.061597 9.640350 2.507371 4.358192 10.328119 10.990651 0.000000 4.697363 5.341020 6.605200 5.683150 7.783899 7.112767 8.053682 3.930630 3.410680 7.790139 9.416964 3.451758 2.170312 9.200445 9.936009 2.184254 1.095802 6.623187 6.972381 8.727568 7.778827 5.070027 7.364251 10.194259 4.354283 2.510571 9.827350 11.028035 2.497548 0.000000 C16H13N 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 0 206.1778999999999 AuxInfo=1/0/N:15,14,16,17,11,10,12,13,5,3,7,6,8,2,9,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:30NC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s1s2;s3;s4;s5s6;s2;s1s8;s6;s7;s8;s9;s10;s11s14;s12;s13s16;s3;s3;s5;s5;s1;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3170564 0.2865461 0.2377151 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= 8256 NPrTT= 42591 LenC2= 7548 LenP2D= 25467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.93D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -671.131797891724 -671.201597687464 -0.069799795739 -671.310119712025 -0.108522024562 -670.890158728083 0.419960983943 -671.323124618094 -0.432965890012 -671.371477454538 -0.048352836443 -671.372022613736 -0.000545159198 -671.372059090326 -0.000036476590 -671.372071103703 -0.000012013376 -671.372020508288 0.000050595415 -671.372020463172 0.000000045116 -671.372020867838 -0.000000404665 -671.372021079390 -0.000000211552 -671.372021094973 -0.000000015584 -671.372021095588 -0.000000000615 -671.372021095669 -0.000000000081 -671.372021095698 -0.000000000029 -671.372021096 17 6.678435811706e+02 -3.706550649958e+03 1.293416620758e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202022. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.61D-15 1.08D-09 XBig12= 1.01D+03 2.37D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.61D-15 1.08D-09 XBig12= 1.13D+02 2.09D+00. 90 vectors produced by pass 2 Test12= 8.61D-15 1.08D-09 XBig12= 8.13D-01 9.05D-02. 90 vectors produced by pass 3 Test12= 8.61D-15 1.08D-09 XBig12= 3.76D-04 1.41D-03. 64 vectors produced by pass 4 Test12= 8.61D-15 1.08D-09 XBig12= 3.61D-08 2.06D-05. 9 vectors produced by pass 5 Test12= 8.61D-15 1.08D-09 XBig12= 5.62D-12 2.13D-07. 2 vectors produced by pass 6 Test12= 8.61D-15 1.08D-09 XBig12= 1.86D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 435 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.219 8.706 179.366 0.989 -0.986 78.541 623.979 39.291 394.383 0.965 -5.218 125.968 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1894.500S 2018-04-18T10:53:14.000+02:00 -14.03948 -9.93619 -9.93386 -9.91949 -9.91452 -9.90825 -9.90620 -9.90462 -9.90300 -9.90253 -9.90194 -9.90130 -9.90049 -9.89778 -9.89732 -9.89578 -9.89355 -0.89548 -0.78648 -0.75894 -0.73890 -0.69809 -0.69209 -0.66469 -0.65572 -0.63969 -0.58309 -0.56664 -0.54773 -0.53447 -0.51759 -0.48974 -0.48207 -0.45373 -0.43546 -0.41927 -0.40856 -0.40143 -0.39176 -0.38191 -0.37766 -0.37207 -0.37008 -0.35639 -0.34415 -0.33654 -0.32594 -0.31351 -0.31077 -0.29952 -0.29116 -0.28787 -0.28282 -0.24711 -0.23222 -0.21986 -0.19130 -0.16706 -0.06353 -0.03654 -0.01918 -0.00369 0.04039 0.04975 0.09298 0.09648 0.10509 0.11237 0.11752 0.12337 0.12631 0.13457 0.13828 0.14054 0.15170 0.15663 0.17345 0.17701 0.17895 0.18479 0.19214 0.19797 0.20534 0.22137 0.22406 0.23260 0.23765 0.24187 0.24784 0.26471 0.27087 0.27713 0.28208 0.28759 0.29540 0.29674 0.30594 0.31654 0.32375 0.33768 0.34216 0.34775 0.34945 0.35754 0.36090 0.36627 0.37152 0.37468 0.37654 0.38520 0.39117 0.39341 0.40274 0.40556 0.41458 0.42199 0.42498 0.43576 0.43769 0.44553 0.44985 0.46024 0.47206 0.48002 0.50050 0.51552 0.52659 0.53596 0.56026 0.56657 0.57267 0.58961 0.59201 0.60241 0.60509 0.62253 0.62590 0.63266 0.64536 0.67361 0.68958 0.69983 0.71889 0.73982 0.77083 0.80120 0.83335 0.84612 0.87766 0.89317 0.91416 0.92447 0.93551 0.93972 0.95158 0.97987 0.98523 0.99677 1.00478 1.01794 1.08026 1.08180 1.10305 1.13899 1.14358 1.15873 1.17214 1.20193 1.21102 1.22753 1.23866 1.24558 1.27762 1.30204 1.32118 1.43325 1.45917 1.46750 1.51448 22.27968 22.44265 22.51141 22.55914 22.58321 22.58456 22.60901 22.63027 22.66531 22.68537 22.68944 22.70341 22.72584 22.77193 22.79570 22.83257 31.52941 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.478161 0.174785 -0.532152 0.052045 -0.601384 0.247339 0.358919 0.167877 0.198768 -0.402787 -0.432015 -0.425123 -0.365247 -0.255256 -0.243933 -0.253323 -0.223631 0.219208 0.227560 0.224465 0.230939 0.307031 0.214043 0.234420 0.232503 0.230103 0.226614 0.226825 0.219361 0.220207 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 N C C C C C C C C C C C C C C C C -0.171130 0.174785 -0.085384 0.052045 -0.145980 0.247339 0.358919 0.167877 0.198768 -0.188745 -0.197595 -0.192620 -0.135144 -0.028642 -0.017109 -0.033962 -0.003424 0.00000 -3.98219316e-01 -2.98541856e-01 1.03502123e-01 3.23218639e+02 8.70620701e+00 1.79366083e+02 9.88906938e-01 -9.85937601e-01 7.85412202e+01 -14.1516 -3.7293 -0.0005 -0.0002 0.0005 6.6360 58.1170 90.5114 135.2621 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.1099 90.5071 135.2559 162.4759 189.2409 240.9177 283.1413 299.7393 332.3241 375.9181 420.2476 433.3108 459.8756 498.5740 519.9887 523.0577 545.8917 571.9364 575.3797 611.9572 658.8019 682.1099 713.2505 731.8218 747.6207 754.3310 766.7089 770.0383 822.5067 848.3122 866.9054 878.6800 908.4819 928.1748 939.4500 968.6328 971.1600 980.4783 1009.3964 1026.7314 1033.6611 1042.4609 1094.6343 1120.9146 1158.8403 1167.5639 1173.0590 1175.7972 1201.3859 1207.6099 1238.9250 1252.3586 1283.4540 1307.3374 1325.3401 1333.0119 1367.1373 1379.0405 1408.6596 1433.4699 1435.1930 1450.1377 1463.7339 1466.7104 1483.6507 1505.3471 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