Gaussian 09 GINC-KIMIK2028 CBGUSER 000198986 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.2034999999998 0 1 AuxInfo=1/0/N:16,19,23,22,8,9,10,11,15,12,20,13,18,17,21,14,7,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:42OONNN2N2NCCCCCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s8;s4s9;s3;s12;s4s5s6;s13;s13;s1s15;s2s17;s16s18;s1s2;s5s7;s6;s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s19;s20;s20;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25918.inp" -scrdir="/scratch/" chk=000198986.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 000198986 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 16 16 14 14 14 14 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 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 15 15 16 16 17 18 19 20 20 21 22 22 23 17 20 18 20 8 9 12 10 11 14 14 21 14 22 21 41 42 10 24 25 11 26 27 28 29 30 31 13 32 33 15 16 17 34 19 35 18 19 36 37 38 23 23 39 40 1.3897 1.4653 1.3908 1.465 1.501 1.5019 1.5016 1.4924 1.4921 1.4035 1.3841 1.376 1.3939 1.3549 1.3933 1.006 1.0111 1.5415 1.1113 1.1129 1.5424 1.1114 1.1117 1.1135 1.1145 1.1145 1.1143 1.511 1.1171 1.113 1.4208 1.3958 1.3744 1.0893 1.4149 1.0892 1.4273 1.3757 1.0856 1.0977 1.0977 1.4179 1.397 1.0981 1.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 17 18 8 8 9 10 10 11 14 14 21 21 41 3 3 3 10 10 24 3 3 3 11 11 26 4 4 4 8 8 28 4 4 4 9 9 30 3 3 3 13 13 32 12 12 15 4 4 5 13 13 17 13 13 19 1 1 15 2 2 17 16 16 18 1 1 1 2 2 37 5 5 7 6 6 23 21 21 22 1 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 20 20 9 12 12 11 14 14 21 22 41 42 42 10 24 25 24 25 25 11 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 13 32 33 32 33 33 15 16 16 5 6 6 17 34 34 19 35 35 15 18 18 17 19 19 18 36 36 2 37 38 37 38 38 7 23 23 23 39 39 22 40 40 106.0609 105.9563 110.59 110.8677 110.0295 111.1085 118.5662 118.3426 116.8192 116.9782 118.7912 118.2704 115.5843 109.4459 113.2308 107.9351 109.9278 109.2466 106.9471 109.2841 108.1766 113.3322 109.0917 109.7334 107.1203 111.4539 110.531 106.872 110.305 110.3779 107.1577 111.4814 106.8411 110.5302 110.3718 110.2809 107.1922 110.6081 107.8221 112.8873 108.134 110.8648 106.2745 118.7763 119.7663 121.4382 117.8618 117.9631 123.9019 116.1461 120.8637 122.9832 122.0948 120.0383 117.8669 127.9242 109.8385 122.2373 109.9521 128.0853 121.9625 116.1206 121.543 122.3364 108.1919 107.8568 107.8619 107.8883 107.8944 116.8765 116.0042 122.1444 121.7717 123.2861 115.602 121.111 116.817 121.7686 121.4005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 20 20 17 17 17 20 20 18 18 18 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 21 21 14 14 22 22 14 14 41 41 42 42 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 32 32 33 33 12 12 16 16 12 12 15 15 13 13 34 34 13 13 35 35 1 1 15 15 2 2 17 17 5 5 7 7 6 6 39 39 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 17 17 20 20 20 18 18 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 21 21 14 14 22 22 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 15 18 2 37 38 17 19 1 37 38 10 24 25 10 24 25 11 26 27 11 26 27 13 32 33 13 32 33 8 28 29 8 28 29 9 30 31 9 30 31 5 6 5 6 4 6 7 23 4 5 23 39 5 23 5 23 4 28 29 4 28 29 4 28 29 4 30 31 4 30 31 4 30 31 15 16 15 16 15 16 17 34 17 34 19 35 19 35 1 18 1 18 18 36 18 36 2 19 2 19 16 36 16 36 22 40 22 40 21 40 21 40 -179.8405 0.1193 -0.1476 -116.6066 116.3213 -0.0476 -179.933 0.12 116.5586 -116.3278 -59.1928 63.8244 -177.9895 178.4785 -58.5043 59.6819 59.2161 177.8755 -63.5009 -177.9661 -59.3067 59.3169 -66.8234 175.1312 58.0507 170.5222 52.4768 -64.6036 -55.267 -178.3129 65.4068 86.8815 -36.1644 -152.4447 55.4022 -65.2605 178.436 -86.8403 152.4969 36.1935 23.7837 -161.9827 163.2111 -22.5553 172.1036 -1.7586 176.379 -0.4277 -171.3022 2.5543 -1.1758 179.1722 161.0647 -22.1157 12.3022 -170.8782 56.9198 -179.9052 -61.6765 -68.0355 55.1395 173.3682 174.9002 -61.9248 56.3039 -57.0887 61.4826 179.7352 -175.1768 -56.6054 61.6472 67.7516 -173.6771 -55.4245 -48.1817 133.3923 69.673 -108.753 -174.1968 7.3772 -178.2549 2.6833 0.1437 -178.9181 178.0821 -1.8739 -0.3009 179.7431 -179.9508 0.0939 -0.9109 179.1338 0.2001 -179.8466 -179.843 0.1103 -0.0466 179.8471 179.9159 -0.1904 179.9118 -0.0411 0.0388 -179.9141 1.6509 -179.6855 -174.973 3.6906 -0.8077 -179.4765 178.8257 0.1569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 252 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 12723 LenP2D= 40053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.00D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00323 0.00481 0.00634 0.00732 0.00813 0.01028 0.01196 0.01521 0.01642 0.01706 0.01779 0.01815 0.01857 0.01918 0.01965 0.01988 0.02024 0.02034 0.02043 0.02116 0.02142 0.02178 0.02206 0.02238 0.02397 0.02631 0.03917 0.04455 0.04610 0.04899 0.05195 0.05340 0.05547 0.06033 0.06126 0.06428 0.07310 0.07795 0.08708 0.08866 0.08911 0.08960 0.09017 0.09852 0.09912 0.10137 0.11596 0.11845 0.12573 0.13447 0.15119 0.15597 0.15906 0.15997 0.16000 0.16005 0.16012 0.16044 0.16309 0.18390 0.21799 0.22359 0.22480 0.22809 0.23507 0.24369 0.24618 0.24885 0.24949 0.25005 0.25055 0.25221 0.26649 0.27156 0.27252 0.28269 0.30488 0.31234 0.31734 0.31962 0.32061 0.32130 0.32234 0.32250 0.32379 0.32400 0.32423 0.32445 0.32514 0.32658 0.33072 0.33704 0.33894 0.33907 0.33959 0.34546 0.34913 0.35048 0.35344 0.35708 0.36062 0.38585 0.40572 0.41015 0.42453 0.44029 0.44800 0.45111 0.45695 0.45850 0.45986 0.46686 0.47167 0.47727 0.48282 0.48687 0.50240 0.51388 0.54751 RFO step: Lambda=-9.99638305D-08. 1 2 3 0.00199950 0.00000364 0.00000000 0.00000174 0.00000093 0.00000093 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.68348 2.80971 2.68180 2.81166 2.80868 2.80664 2.79975 2.78265 2.78410 2.61192 2.60107 2.57808 2.61262 2.57666 2.61076 1.91880 1.92306 2.91184 2.11639 2.08736 2.91273 2.09062 2.11622 2.07902 2.09651 2.09654 2.07954 2.88432 2.09632 2.11684 2.69622 2.67550 2.63388 2.06550 2.69041 2.07135 2.66749 2.63712 2.06519 2.08569 2.08688 2.70386 2.65699 2.07193 2.06481 1.84400 1.84064 1.93559 1.96882 1.96293 2.00082 2.14465 2.13738 2.04429 2.01411 2.12023 2.06430 2.09860 1.92807 1.94007 1.89633 1.90482 1.91028 1.88357 1.92923 1.89702 1.94810 1.90524 1.89853 1.88481 1.92187 1.88987 1.90682 1.93984 1.90043 1.90473 1.91980 1.90576 1.88649 1.90120 1.94394 1.90630 1.97457 1.86422 1.95727 1.90530 1.90099 1.85696 2.08513 2.09992 2.09738 2.04664 2.04604 2.19050 2.04657 2.09414 2.14234 2.12875 2.08120 2.07324 2.22426 1.92524 2.13366 1.93127 2.22934 2.12251 2.03746 2.12581 2.11988 1.88313 1.90275 1.90269 1.90147 1.90243 1.96948 2.02779 2.12623 2.12916 2.16622 2.01590 2.10107 2.02500 2.13440 2.12378 -3.12998 0.01712 -0.02824 -2.09082 2.03546 -0.01871 3.13541 0.02878 2.09218 -2.03508 -1.01903 1.09827 -3.11475 3.04442 -1.12146 0.94870 1.02053 3.11121 -1.09502 -3.03969 -0.94901 1.12794 -1.19379 2.99265 0.96479 2.88421 0.78746 -1.24040 -0.94043 -3.06460 1.14597 2.17397 0.04979 -2.02282 0.94014 -1.14530 3.06594 -2.17439 2.02337 -0.04858 0.01380 -3.13000 3.12610 -0.01771 3.13400 -0.00518 3.14001 -0.00035 -3.13285 0.00633 -0.00207 3.14029 3.13912 -0.00371 0.00794 -3.13489 0.95494 3.04913 -1.13534 -1.18314 0.91105 3.00977 3.04226 -1.14673 0.95199 -0.95633 1.13188 -3.04757 -3.04206 -0.95385 1.14988 1.18836 -3.00662 -0.90289 -0.68648 2.49667 1.38665 -1.71339 -2.87567 0.30748 -3.09744 0.06131 0.00266 -3.12178 3.09143 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0.00018 0.00006 0.00008 0.00055 -0.00007 0.00032 -0.00030 -0.00021 -0.00020 -0.00022 -0.00021 0.00003 -0.00061 0.00055 -0.00008 -0.00053 -0.00054 0.00021 0.00020 -0.00062 -0.00117 0.00014 -0.00041 0.00051 0.00105 0.00045 0.00100 2.68361 2.80973 2.68188 2.81162 2.80839 2.80638 2.79975 2.78258 2.78406 2.61176 2.60114 2.57806 2.61272 2.57666 2.61082 1.91884 1.92306 2.91199 2.11632 2.08737 2.91288 2.09065 2.11615 2.07901 2.09651 2.09655 2.07954 2.88428 2.09645 2.11672 2.69615 2.67558 2.63396 2.06547 2.69037 2.07134 2.66749 2.63721 2.06518 2.08553 2.08692 2.70384 2.65693 2.07194 2.06483 1.84389 1.84057 1.93571 1.96922 1.96317 2.00093 2.14469 2.13728 2.04431 2.01411 2.12008 2.06438 2.09864 1.92792 1.94033 1.89644 1.90473 1.91017 1.88355 1.92914 1.89709 1.94833 1.90512 1.89847 1.88479 1.92191 1.88992 1.90695 1.93988 1.90031 1.90458 1.91982 1.90585 1.88652 1.90113 1.94397 1.90621 1.97440 1.86412 1.95745 1.90539 1.90108 1.85686 2.08501 2.09994 2.09748 2.04672 2.04603 2.19043 2.04646 2.09442 2.14217 2.12876 2.08096 2.07346 2.22424 1.92524 2.13369 1.93126 2.22927 2.12258 2.03736 2.12603 2.11977 1.88317 1.90263 1.90262 1.90139 1.90234 1.96980 2.02780 2.12625 2.12913 2.16626 2.01579 2.10114 2.02499 2.13438 2.12381 -3.12800 0.01965 -0.03230 -2.09474 2.03126 -0.02128 3.13351 0.03285 2.09609 -2.03089 -1.01932 1.09795 -3.11488 3.04339 -1.12253 0.94783 1.02080 3.11131 -1.09477 -3.03860 -0.94808 1.12902 -1.19330 2.99319 0.96541 2.88401 0.78731 -1.24047 -0.94017 -3.06446 1.14619 2.17628 0.05199 -2.02055 0.93982 -1.14559 3.06569 -2.17676 2.02102 -0.05088 0.01296 -3.13062 3.12748 -0.01611 3.13484 -0.00458 3.13940 -0.00024 -3.13380 0.00562 -0.00195 3.14046 3.13657 -0.00698 0.00877 -3.13478 0.95490 3.04921 -1.13549 -1.18336 0.91096 3.00943 3.04219 -1.14668 0.95179 -0.95619 1.13210 -3.04750 -3.04186 -0.95358 1.15001 1.18868 -3.00622 -0.90263 -0.68828 2.49476 1.38468 -1.71546 -2.87766 0.30538 -3.09747 0.06151 0.00273 -3.12148 3.09159 -0.05130 -0.00826 3.13204 -3.13091 0.00397 -0.00721 3.12767 0.00671 3.14003 -3.13359 -0.00027 0.00108 3.13041 -3.13483 -0.00550 3.12715 -0.00621 0.00006 -3.13330 0.00337 -3.13926 -3.13616 0.00441 -0.00222 3.14040 3.13852 -0.00205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000012 0.008598 0.001999 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.285714e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 15 15 16 16 17 18 19 20 20 21 22 22 23 17 20 18 20 8 9 12 10 11 14 14 21 14 22 21 41 42 10 24 25 11 26 27 28 29 30 31 13 32 33 15 16 17 34 19 35 18 19 36 37 38 23 23 39 40 1.42 1.4868 1.4191 1.4879 1.4863 1.4852 1.4816 1.4725 1.4733 1.3822 1.3764 1.3643 1.3825 1.3635 1.3816 1.0154 1.0176 1.5409 1.1199 1.1046 1.5414 1.1063 1.1199 1.1002 1.1094 1.1094 1.1004 1.5263 1.1093 1.1202 1.4268 1.4158 1.3938 1.093 1.4237 1.0961 1.4116 1.3955 1.0929 1.1037 1.1043 1.4308 1.406 1.0964 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 17 18 8 8 9 10 10 11 14 14 21 21 41 3 3 3 10 10 24 3 3 3 11 11 26 4 4 4 8 8 28 4 4 4 9 9 30 3 3 3 13 13 32 12 12 15 4 4 5 13 13 17 13 13 19 1 1 15 2 2 17 16 16 18 1 1 1 2 2 37 5 5 7 6 6 23 21 21 22 1 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 20 20 9 12 12 11 14 14 21 22 41 42 42 10 24 25 24 25 25 11 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 13 32 33 32 33 33 15 16 16 5 6 6 17 34 34 19 35 35 15 18 18 17 19 19 18 36 36 2 37 38 37 38 38 7 23 23 23 39 39 22 40 40 105.6534 105.4611 110.9014 112.8051 112.4675 114.6388 122.8791 122.4629 117.1292 115.4 121.4805 118.2756 120.2412 110.4701 111.1578 108.6517 109.1379 109.4511 107.9205 110.537 108.6914 111.6179 109.1625 108.7776 107.9916 110.115 108.2813 109.2525 111.1444 108.8867 109.1331 109.9965 109.1919 108.0878 108.9306 111.3794 109.2232 113.1343 106.8117 112.1434 109.1657 108.9186 106.3962 119.469 120.3168 120.1712 117.2638 117.2295 125.5066 117.2599 119.9854 122.747 121.9681 119.2441 118.7878 127.441 110.3084 122.2499 110.6534 127.7316 121.6111 116.7378 121.8002 121.4603 107.8955 109.0197 109.0162 108.9461 109.0014 112.843 116.1839 121.8241 121.992 124.1151 115.5025 120.3824 116.0239 122.2923 121.6838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 20 20 17 17 17 20 20 18 18 18 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 21 21 14 14 22 22 14 14 41 41 42 42 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 32 32 33 33 12 12 16 16 12 12 15 15 13 13 34 34 13 13 35 35 1 1 15 15 2 2 17 17 5 5 7 7 6 6 39 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 17 17 20 20 20 18 18 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 21 21 14 14 22 22 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 15 18 2 37 38 17 19 1 37 38 10 24 25 10 24 25 11 26 27 11 26 27 13 32 33 13 32 33 8 28 29 8 28 29 9 30 31 9 30 31 5 6 5 6 4 6 7 23 4 5 23 39 5 23 5 23 4 28 29 4 28 29 4 28 29 4 30 31 4 30 31 4 30 31 15 16 15 16 15 16 17 34 17 34 19 35 19 35 1 18 1 18 18 36 18 36 2 19 2 19 16 36 16 36 22 40 22 40 21 40 21 -179.3344 0.9808 -1.618 -119.795 116.623 -1.0717 179.6457 1.6491 119.8733 -116.6014 -58.3862 62.9265 -178.4623 174.4325 -64.2549 54.3564 58.472 178.2593 -62.7401 -174.1616 -54.3743 64.6263 -68.3989 171.4662 55.2784 165.2532 45.1183 -71.0695 -53.8826 -175.5888 65.6594 124.5591 2.8529 -115.8989 53.8658 -65.6207 175.6655 -124.5831 115.9304 -2.7835 0.7909 -179.3357 179.1121 -1.0145 179.5651 -0.2966 179.9091 -0.0201 -179.4991 0.3627 -0.1186 179.9256 179.8583 -0.2127 0.455 -179.616 54.7141 174.7023 -65.05 -67.7889 52.1993 172.447 174.3089 -65.7029 54.5447 -54.7938 64.8518 -174.6131 -174.2973 -54.6517 65.8834 68.0877 -172.2666 -51.7316 -39.3324 143.0485 79.449 -98.17 -164.7637 17.6172 -177.4702 3.5127 0.1524 -178.8647 177.1256 -2.9495 -0.4767 179.4482 -179.4192 0.2314 -0.4314 179.2191 0.3962 179.9219 -179.529 -0.0032 0.0602 179.3939 -179.6439 -0.3102 179.2028 -0.3247 -0.009 -179.5365 0.2286 -179.799 -179.6965 0.2759 -0.1559 179.8715 179.7978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2034999999998 AuxInfo=1/0/N:16,19,23,22,8,9,10,11,15,12,20,13,18,17,21,14,7,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:42OONNN2N2NCCCCCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s8;s4s9;s3;s12;s4s5s6;s13;s13;s1s15;s2s17;s16s18;s1s2;s5s7;s6;s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s19;s20;s20;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373541 0.000000 5.280318 6.324988 0.000000 7.485954 8.682659 2.911965 0.000000 8.999226 9.755657 4.622114 2.387665 0.000000 9.684644 10.706688 4.614247 2.397361 2.451697 0.000000 10.822127 11.249516 6.748983 4.735434 2.348614 4.173902 0.000000 5.581773 6.374805 1.501031 2.507280 3.608910 4.361431 5.575954 0.000000 6.647177 7.775347 1.501878 2.508139 4.361991 3.594511 6.558817 2.468675 0.000000 6.322784 7.413808 2.483928 1.492442 2.814136 3.738990 4.969023 1.541487 2.908607 0.000000 7.275937 8.643026 2.482842 1.492110 3.729462 2.811003 6.049519 2.906385 1.542354 2.461247 0.000000 5.000202 5.646443 1.501563 4.316785 5.725215 5.707345 7.645849 2.472551 2.460719 3.828411 3.820066 0.000000 3.711325 4.136811 2.476911 5.247607 6.552917 6.939362 8.360869 3.000200 3.797312 4.373223 4.951535 1.511029 0.000000 8.672867 9.651314 3.887942 1.403463 1.384064 1.393914 3.605622 3.289930 3.287251 2.490028 2.486852 5.095272 6.126775 0.000000 2.483563 3.611532 2.934233 5.518686 7.090591 7.505997 9.024037 3.502296 4.301928 4.539338 5.177843 2.523692 1.420841 6.620154 0.000000 4.127888 3.708502 3.639996 6.235846 7.158467 7.771672 8.683393 3.813999 4.897509 5.281684 6.107490 2.515055 1.395768 6.932109 2.456767 0.000000 1.389748 2.307868 4.244301 6.684690 8.098715 8.748645 9.892608 4.561778 5.656195 5.548843 6.474432 3.758501 2.372471 7.773278 1.374351 2.754800 0.000000 2.305430 1.390774 5.029815 7.504139 8.608691 9.437297 10.174633 5.148239 6.463104 6.308195 7.416096 4.273110 2.762673 8.437784 2.453339 2.368184 1.427321 0.000000 3.608955 2.487358 4.827857 7.342651 8.211171 9.032734 9.631502 4.871881 6.184127 6.226089 7.295206 3.833638 2.459426 8.095629 2.888663 1.414919 2.451218 1.375652 0.000000 1.465330 1.464966 6.471588 8.693868 9.996953 10.869913 11.645477 6.618964 7.894767 7.439574 8.589519 6.029317 4.593141 9.804646 3.630444 4.587107 2.281532 2.280478 3.631383 0.000000 10.318385 10.953555 5.843675 3.625707 1.376019 2.783527 1.393332 4.868640 5.434920 4.187899 4.833938 6.835878 7.725853 2.351083 8.370513 8.221724 9.374631 9.797803 9.293658 11.273637 0.000000 10.894141 11.780366 5.825981 3.614527 2.781679 1.354908 3.693015 5.427445 4.842915 4.829058 4.164822 6.813535 8.040552 2.343572 8.705295 8.743985 9.917278 10.508402 10.005314 12.024963 2.397788 0.000000 11.245872 11.957603 6.411820 4.151258 2.445388 2.421813 2.456051 5.701908 5.685873 5.073346 5.056822 7.370179 8.451285 2.755100 9.152932 9.006279 10.262913 10.735322 10.184831 12.274703 1.417881 1.397041 0.000000 6.393554 6.867717 2.191819 2.831459 3.247488 4.126778 4.957629 1.111322 2.800298 2.186089 3.371463 2.763380 3.428785 3.130583 4.254528 3.927955 5.258597 5.605927 5.066841 7.308240 4.327072 5.001192 5.146034 0.000000 4.766732 5.414661 2.126174 3.458923 4.371017 5.424474 6.132109 1.112948 3.420450 2.178503 3.894575 2.692161 2.605502 4.268991 2.952991 3.260086 3.771106 4.263885 4.084780 5.687172 5.622317 6.447502 6.596214 1.787384 0.000000 6.718117 7.962296 2.128879 3.456955 5.420227 4.349157 7.618031 3.420852 1.111363 3.895945 2.176073 2.677219 4.015037 4.262020 4.411907 5.183637 5.784459 6.666298 6.452873 8.011687 6.448700 5.587481 6.568763 3.812622 4.238699 0.000000 7.419023 8.288703 2.194107 2.827461 4.124334 3.221418 6.119431 2.799588 1.111710 3.369501 2.184638 2.756226 4.202610 3.121750 4.989726 5.069549 6.309871 6.929917 6.437976 8.575145 4.999512 4.295966 5.121227 2.675213 3.812601 1.788420 0.000000 6.822294 7.722997 3.455934 2.152424 2.404557 4.040588 4.246053 2.192565 3.922987 1.113502 3.432898 4.654895 5.041583 2.656043 5.239892 5.750475 6.084436 6.699894 6.580972 7.806985 3.720174 4.901293 4.837213 2.501119 2.535292 4.957692 4.206956 0.000000 5.794899 7.174327 2.755581 2.105973 3.749155 4.497009 5.880900 2.194280 3.313996 1.114539 2.716134 4.139953 4.484186 3.342636 4.294750 5.529890 5.232728 6.175040 6.336134 6.986896 5.117841 5.658424 5.978308 3.111302 2.500243 4.102381 4.043096 1.792848 0.000000 6.831684 8.450628 2.752097 2.105258 4.485481 3.751541 6.829315 3.308715 2.194942 2.714311 1.114510 4.129783 5.053949 3.340339 4.970042 6.330204 6.214328 7.313648 7.399071 8.212205 5.665321 5.096805 5.964714 4.041785 4.096926 2.499674 3.110647 3.725946 2.490718 0.000000 8.313644 9.696548 3.456010 2.152711 4.026933 2.397951 6.226242 3.922572 2.193601 3.433692 1.114275 4.644625 5.901006 2.651884 6.186198 7.033028 7.510416 8.448501 8.276367 9.646224 4.898498 3.691830 4.807916 4.211721 4.958047 2.531111 2.500855 4.285132 3.727681 1.793846 0.000000 5.255247 6.058311 2.128225 4.872625 6.501089 6.104556 8.502890 3.424357 2.617926 4.609680 4.047680 1.117087 2.140515 5.692762 2.867874 3.151663 4.111914 4.729521 4.386997 6.343931 7.585876 7.248244 7.968720 3.758786 3.721505 2.346920 2.979519 5.543907 4.805130 4.259605 4.720150 0.000000 5.867472 6.162877 2.189382 4.571343 5.580432 5.583189 7.287387 2.755550 2.792515 4.192664 4.217038 1.112993 2.172539 5.058590 3.453278 2.610038 4.544057 4.772952 4.024351 6.751921 6.536900 6.535725 7.016181 2.579432 3.071963 3.131801 2.626703 4.881372 4.746501 4.766217 4.919798 1.784233 0.000000 2.827477 4.476603 2.699940 5.072426 6.916540 7.131391 9.005370 3.481615 3.905714 4.231872 4.583871 2.735410 2.189383 6.300784 1.089322 3.442476 2.169216 3.456101 3.977822 4.197239 8.239249 8.401757 8.955106 4.403639 3.150064 3.914928 4.776351 5.059423 3.800740 4.191215 5.568379 2.889669 3.812824 0.000000 5.215833 4.616957 3.934437 6.376311 7.045021 7.619202 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-1088.5853 -1094.0002 236.7194 -816.0944 206.2489 68.1757 139.4633 115.5026 -2041.1544 -2285.3556 -358.1107 -32.9338 -115.7648 109.4433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2034999999998 AuxInfo=1/0/N:16,19,23,22,8,9,10,11,15,12,20,13,18,17,21,14,7,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:42OONNN2N2NCCCCCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s8;s4s9;s3;s12;s4s5s6;s13;s13;s1s15;s2s17;s16s18;s1s2;s5s7;s6;s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s19;s20;s20;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.404989 0.000000 5.333561 6.445192 0.000000 7.378394 8.777126 2.866394 0.000000 9.014366 10.246108 4.930011 2.355401 0.000000 9.699749 11.111453 4.930091 2.360190 2.452843 0.000000 10.880164 11.964864 7.147577 4.686241 2.330934 4.183389 0.000000 5.611208 6.578470 1.486289 2.470471 3.977100 4.672959 6.021424 0.000000 6.660368 7.860379 1.485212 2.469698 4.665436 3.972304 6.943842 2.447443 0.000000 6.261871 7.572021 2.487007 1.472516 2.812155 3.741685 4.942387 1.540878 2.904710 0.000000 7.228566 8.722817 2.487530 1.473280 3.734052 2.805665 6.045920 2.906784 1.541352 2.479458 0.000000 5.069387 5.730422 1.481562 4.284149 6.219305 6.217161 8.345020 2.472061 2.466315 3.825003 3.822144 0.000000 3.769785 4.206105 2.510293 5.252200 7.052567 7.405210 9.078533 3.081013 3.820451 4.421289 4.972231 1.526317 0.000000 8.679596 10.031885 4.165567 1.382168 1.376426 1.382541 3.583720 3.595000 3.591015 2.507678 2.503387 5.512396 6.528975 0.000000 2.523031 3.652015 2.946018 5.411445 7.261343 7.681658 9.308084 3.484795 4.295197 4.465956 5.131704 2.551079 1.426779 6.754148 0.000000 4.182842 3.763833 3.739136 6.391428 7.977926 8.492645 9.845314 4.047571 4.985280 5.491106 6.224160 2.552608 1.415813 7.582158 2.463884 0.000000 1.420036 2.328018 4.303295 6.643957 8.335512 8.960817 10.256290 4.631883 5.683313 5.556410 6.470097 3.810606 2.408329 7.958055 1.393791 2.776784 0.000000 2.323888 1.419150 5.120210 7.577953 9.134103 9.877705 10.943893 5.328214 6.522659 6.444176 7.474643 4.326970 2.801525 8.843500 2.456604 2.400437 1.411576 0.000000 3.646805 2.526919 4.932357 7.504228 9.004501 9.703366 10.781201 5.120100 6.268067 6.450818 7.406946 3.875226 2.483115 8.710848 2.886799 1.423702 2.450508 1.395504 0.000000 1.486836 1.487866 6.572034 8.692495 10.206866 11.037603 11.958659 6.748679 7.952415 7.497907 8.610688 6.118997 4.670641 9.967028 3.682951 4.656097 2.316582 2.313767 3.683432 0.000000 10.360759 11.566419 6.229217 3.590663 1.364263 2.802914 1.381553 5.295186 5.826485 4.176415 4.841297 7.487083 8.371856 2.338443 8.621459 9.251879 9.690353 10.461907 10.291865 11.538206 0.000000 10.945536 12.320388 6.220856 3.579664 2.769067 1.363509 3.695481 5.817315 5.288903 4.828577 4.168837 7.478339 8.659147 2.321154 8.965316 9.685386 10.217398 11.099726 10.892080 12.260434 2.406125 0.000000 11.320343 12.605349 6.847472 4.128562 2.442765 2.446733 2.459778 6.152595 6.147402 5.080103 5.074738 8.106674 9.160997 2.746416 9.456858 10.099307 10.620897 11.440479 11.233395 12.565954 1.430820 1.406018 0.000000 6.491066 7.165295 2.159850 2.784751 3.867601 4.616102 5.739494 1.119948 2.748660 2.181767 3.339553 2.791421 3.570510 3.600545 4.294463 4.258141 5.396971 5.878044 5.422255 7.518403 5.060358 5.633689 5.893015 0.000000 4.826833 5.654273 2.116425 3.419869 4.682069 5.680521 6.542569 1.104583 3.396716 2.174388 3.896985 2.668543 2.681785 4.511043 2.940873 3.496560 3.865787 4.477288 4.357110 5.855327 5.996453 6.782512 6.993950 1.798798 0.000000 6.744135 7.992523 2.117289 3.418762 5.672020 4.671982 7.963176 3.398800 1.106310 3.895662 2.172361 2.662662 4.000360 4.505381 4.418250 5.181486 5.800103 6.667452 6.445009 8.048744 6.792476 5.990489 6.985843 3.756325 4.217770 0.000000 7.467735 8.422751 2.164588 2.780713 4.602898 3.857369 6.744041 2.753709 1.119855 3.338184 2.177403 2.794261 4.264465 3.591415 5.014058 5.209126 6.373701 7.039438 6.577865 8.675172 5.637062 5.048900 5.881398 2.580191 3.759557 1.800927 0.000000 6.821456 7.987444 3.446228 2.096430 2.295365 3.943936 4.117272 2.192642 3.878805 1.100169 3.404103 4.652435 5.128906 2.571165 5.205964 6.032468 6.155702 6.931457 6.908704 7.952930 3.595830 4.787370 4.726907 2.480738 2.563942 4.920981 4.114641 0.000000 5.640992 7.222370 2.768203 2.115762 3.519439 4.339156 5.569439 2.170677 3.338117 1.109423 2.783710 4.106047 4.463018 3.194936 4.152016 5.640212 5.151886 6.204217 6.448362 6.943567 4.847050 5.450256 5.735121 3.092464 2.461974 4.139715 4.041521 1.800361 0.000000 6.755582 8.487182 2.768171 2.115670 4.333556 3.511535 6.623246 3.338764 2.171678 2.782668 1.109443 4.102869 5.039858 3.190961 4.899750 6.396124 6.179313 7.327302 7.457897 8.197951 5.463129 4.838603 5.729889 4.041715 4.140322 2.460088 3.089674 3.773138 2.627711 0.000000 8.280590 9.771478 3.448376 2.094817 3.927593 2.278390 6.113258 3.880951 2.196225 3.402514 1.100448 4.650663 5.921493 2.560206 6.157006 7.135366 7.514296 8.501953 8.374050 9.671262 4.797064 3.587591 4.713072 4.116104 4.922149 2.565748 2.476317 4.183106 3.772864 1.801610 0.000000 5.407255 6.152021 2.091969 4.786859 6.895787 6.524403 9.100224 3.397014 2.563463 4.578320 3.991749 1.109324 2.161478 6.017392 2.980761 3.121331 4.221263 4.783613 4.377979 6.482346 8.134366 7.821304 8.605488 3.729384 3.704771 2.276154 2.953275 5.507772 4.773189 4.177658 4.677398 0.000000 5.910869 6.224471 2.168165 4.586818 6.268555 6.322648 8.259921 2.735700 2.853761 4.196236 4.276245 1.120182 2.166365 5.647223 3.452742 2.632425 4.568026 4.807965 4.051965 6.817783 7.451592 7.489590 8.057015 2.586750 2.986850 3.175452 2.726958 4.863972 4.716485 4.791757 4.982185 1.785203 0.000000 2.855945 4.514937 2.648454 4.819859 6.788848 7.058327 8.913419 3.321749 3.846927 3.992398 4.444584 2.751451 2.188418 6.188086 1.093013 3.452352 2.187572 3.458777 3.979680 4.242887 8.149550 8.364243 8.918899 4.298443 2.995005 3.931700 4.741750 4.843188 3.500658 4.036630 5.469388 3.050007 3.804249 0.000000 5.277927 4.681720 4.041990 6.604390 8.084785 8.538671 9.881363 4.302523 5.102385 5.827561 6.449094 2.746219 2.173078 7.695068 3.451921 1.096109 3.872827 3.394667 2.175174 5.692426 9.289887 9.674749 10.084077 4.232851 3.912027 5.319794 5.091695 6.314807 6.163696 6.787852 7.265275 3.278457 2.369350 4.350542 0.000000 4.498888 2.840719 5.884468 8.420982 9.806504 10.575791 11.479355 5.991786 7.181278 7.359689 8.369351 4.756231 3.477715 9.576175 3.979627 2.204775 3.446217 2.175697 1.092851 4.227743 11.056076 11.726422 12.019820 6.157673 5.219452 7.367279 7.384709 7.738091 7.425309 8.483082 9.312199 5.239779 4.744660 5.072498 2.527639 0.000000 2.120949 2.120906 7.106625 8.977166 10.293894 11.329803 11.896806 7.081285 8.519660 7.695130 9.052372 6.799422 5.369267 10.186830 4.363045 5.354017 3.057424 3.054755 4.362745 1.103699 11.589619 12.496703 12.693179 7.852471 6.116390 8.722331 9.240548 8.021809 7.100535 8.631525 10.135952 7.277283 7.469632 4.844174 6.369405 4.829063 0.000000 2.121379 2.122086 7.269728 9.474632 11.106969 11.791866 12.926865 7.606966 8.580104 8.357205 9.262682 6.751631 5.339246 10.783948 4.335939 5.326675 3.035019 3.032180 4.338058 1.104331 12.450476 13.048792 13.427463 8.401072 6.779912 8.550613 9.341880 8.886021 7.760521 8.782369 10.292057 6.959905 7.493053 4.824543 6.343841 4.809602 1.839573 0.000000 11.777162 13.188151 6.945213 4.441476 3.864904 2.085333 4.619757 6.702714 5.855003 5.782871 4.760987 8.155362 9.417722 3.302860 9.747968 10.461698 11.039875 11.941159 11.711809 13.121804 3.417513 1.096417 2.176783 6.509495 7.711834 6.412783 5.575352 5.832548 6.368043 5.397302 3.975399 8.381384 8.156901 9.117412 10.416168 12.550780 13.405127 13.869034 0.000000 12.386141 13.651610 7.927129 5.221145 3.436950 3.430915 2.757687 7.211444 7.201760 6.148026 6.137436 9.164149 10.226683 3.839010 10.540047 11.133666 11.693481 12.494686 12.267146 13.619211 2.216205 2.187368 1.092649 6.901160 8.033302 8.018074 6.884466 5.731507 6.792452 6.782140 5.708286 9.658796 9.070342 10.008533 11.083507 13.029509 13.719842 14.492391 2.534497 0.000000 11.888159 12.958002 8.120623 5.613362 3.269256 4.816594 1.015384 7.014039 7.847632 5.947032 6.923072 9.307772 10.070846 4.426810 10.320936 10.816363 11.268947 11.942682 11.758614 12.957613 2.098763 4.073221 2.692376 6.686241 7.544771 8.847010 7.595133 5.132587 6.565681 7.511251 6.891428 10.045771 9.184182 9.923661 10.816380 12.434626 12.876327 13.930878 4.841130 2.568177 0.000000 10.313594 11.317436 6.958923 4.729793 2.487351 4.725025 1.017639 5.705031 6.969748 4.673689 6.171920 8.108815 8.690116 3.857838 8.876289 9.391760 9.725755 10.361713 10.232694 11.319928 2.067918 4.473971 3.365122 5.459501 6.070476 8.029509 6.829720 3.709609 5.256464 6.696932 6.414170 8.947967 8.037605 8.544117 9.469719 10.901659 11.194386 12.317921 5.469130 3.766390 1.762785 0.000000 0.6716571 0.0886238 0.0850157 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= 253 253 253 254 254 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 12509 LenP2D= 39303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.33D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 250 251 252 252 252 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1043.60796490298 -1043.67165850829 -0.063693605317 -1043.87836002627 -0.206701517973 -1043.88761165659 -0.009251630319 -1043.91952909929 -0.031917442706 -1043.92113555990 -0.001606460604 -1043.92119999467 -0.000064434769 -1043.92122333035 -0.000023335684 -1043.92122689211 -0.000003561758 -1043.92144108547 -0.000214193365 -1043.92144152868 -0.000000443204 -1043.92144150472 0.000000023959 -1043.92144185236 -0.000000347638 -1043.92144187169 -0.000000019333 -1043.92144187255 -0.000000000864 -1043.92144187270 -0.000000000151 -1043.92144187270 0.000000000005 -1043.92144187 17 1.039304374345e+03 -6.104794334783e+03 2.186305021011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.23087296e-01 5.95800971e-01 -7.11499859e-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 35 36 37 38 39 40 41 42 8 8 7 7 7 7 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 1 1 1 1 1 1 -0.000898694 0.002410971 0.016674156 -0.012024043 0.006443929 -0.010037044 0.005895316 -0.009874721 -0.013308041 -0.000901779 -0.008907115 -0.017884698 0.002123406 -0.004710188 0.000315037 -0.015830943 0.001004243 0.008073563 0.000170843 -0.004480012 0.009650366 -0.008220460 0.002716896 0.009208896 -0.006652442 0.004439745 0.009162523 0.002682917 0.012367998 0.006025363 0.007810908 -0.002978711 0.012346540 0.000194829 -0.002371704 0.012530243 0.008566570 -0.005978249 0.001086391 0.015029439 0.003629956 0.002312493 0.005781343 -0.004006897 0.002127723 -0.001455321 -0.000350463 -0.009187116 -0.003924851 0.000566226 -0.018330733 0.008705416 -0.003887608 0.014630565 0.000965019 -0.001814039 -0.007466939 -0.005036738 0.003410354 0.002924308 -0.015552470 0.006240152 -0.001607134 -0.001757361 -0.002907121 0.002381604 0.002859746 0.001836055 -0.001214531 0.002898471 -0.003465440 -0.002122776 0.003793418 -0.002629845 0.001354252 0.000431365 0.002594339 -0.000792949 0.001506280 0.001616682 -0.003778042 0.001301165 -0.009279863 0.002255721 0.000133268 -0.003387105 -0.005023089 -0.000601069 -0.001311797 -0.005838660 -0.003692058 0.007847350 -0.005335586 0.004565915 0.003547007 -0.000017782 0.001511664 0.001596150 -0.002352668 0.001489376 -0.000241664 0.001385202 0.003458679 -0.002197949 -0.002382860 -0.002566535 0.001284972 -0.003987910 -0.006414199 0.003559802 0.003306821 -0.005695422 0.004563426 0.003170844 -0.000452665 0.001001248 -0.000635908 0.007756686 0.000166194 -0.004626789 0.011291110 -0.000749468 -0.006359801 -0.009246098 0.002686260 0.001368444 0.018330733 0.006369109 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1043.93369576610 -1043.93371349625 -0.000017730144 -1043.93371348685 0.000000009397 -1043.93371358120 -0.000000094349 -1043.93371359689 -0.000000015696 -1043.93371360024 -0.000000003344 -1043.93371360032 -0.000000000080 -1043.93371360033 -0.000000000010 -1043.93371360033 -0.000000000002 -1043.93371360 9 1.039025435509e+03 -6.052205153984e+03 2.160185847356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808178 -18.807641 -14.014835 -14.014082 -13.990976 -13.979412 -13.975162 -10.015742 -9.986061 -9.981948 -9.966688 -9.966316 -9.931989 -9.925040 -9.918041 -9.917550 -9.916746 -9.914656 -9.914030 -9.913143 -9.905993 -9.905729 -9.894690 -1.024817 -0.941751 -0.910757 -0.866567 -0.844192 -0.820241 -0.784437 -0.780710 -0.709273 -0.694763 -0.690808 -0.684330 -0.652937 -0.622880 -0.595467 -0.593820 -0.566416 -0.563908 -0.559235 -0.538336 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22.686130 22.714799 22.780602 31.474378 31.510150 31.540929 31.564226 31.582618 41.532379 41.544973 29.116474 29.116448 22.046177 22.046059 22.049150 22.045545 22.045984 15.959744 15.958244 15.958174 15.953844 15.953930 15.956204 15.957265 15.957723 15.957158 15.957052 15.957488 15.955650 15.955142 15.953662 15.955493 15.954818 2.307797 2.815753 1.812213 1.794445 1.820480 1.892322 1.606159 2.066485 1.643505 1.644476 1.585148 1.696162 1.658725 1.735161 1.611874 1.716267 1.671165 1.632701 1.663284 1.696719 1.407194 1.477303 1.274604 1.704587 1.387178 1.236519 1.441527 1.524698 1.383306 1.163380 1.412508 1.223164 1.319155 1.476094 1.360419 1.338332 1.436341 1.340985 1.217892 1.422922 1.507506 1.254364 1.308250 1.463049 2.462343 2.078222 1.574803 1.164924 1.399798 1.435281 1.550263 1.413561 1.320611 1.880623 1.428655 1.727228 1.889381 1.911294 1.675163 1.681022 1.722713 1.507974 1.670529 1.821217 2.126860 2.394118 1.331461 2.016944 1.504016 1.351450 1.414296 1.854120 1.435598 1.411322 1.572124 1.350830 1.439390 1.296303 1.551928 1.357068 1.339471 1.298180 1.469808 1.307095 1.503883 1.289485 1.350786 1.659096 1.502639 1.628280 1.466269 1.556899 1.377733 1.499450 1.830468 1.716808 1.163396 1.576727 1.439924 1.613648 1.079058 1.128803 1.510284 1.600642 1.535829 1.492237 1.486070 1.822634 1.678270 1.684664 1.684694 1.955823 1.417951 1.662985 1.584719 1.861338 1.711806 1.384221 1.743454 1.425599 1.702717 1.805054 1.647670 1.895597 1.941445 1.855973 1.721136 2.047391 2.263035 1.907191 2.003137 2.325377 2.408842 1.623961 1.871790 2.625759 2.389224 2.015741 2.060698 2.108741 2.169970 1.710125 2.237391 2.353767 2.147956 2.160694 2.252170 2.088617 1.884086 2.115263 2.102847 2.271859 2.748784 2.687494 2.665011 3.477564 2.451204 2.403696 2.133366 2.134982 2.353783 2.108523 2.191545 2.292667 2.308950 2.330972 2.308176 2.532213 2.496039 2.464455 2.455536 2.533008 2.733073 2.545135 2.578896 2.835176 2.957307 2.598931 2.617312 2.688685 2.811403 2.831454 3.021690 2.903489 2.904917 2.781106 2.774270 2.751732 2.969568 2.823635 2.830435 2.827664 2.747315 2.767668 2.742534 2.694314 2.772845 2.779091 2.915656 2.652455 2.695907 2.801139 2.817580 2.693933 2.695198 2.789293 2.813677 2.871104 2.668827 2.787125 2.946107 2.841082 2.998206 3.455295 2.934921 3.691177 3.539039 4.013570 3.586821 3.858204 5.341141 5.521039 57.405277 57.404455 57.392521 57.401244 57.405132 57.398559 57.409284 57.405832 57.413276 57.395950 57.386854 57.387738 57.390206 57.388396 57.400178 57.383802 80.070758 80.072168 80.072826 80.073765 80.069972 105.844793 105.838739 1.039025435509D+03 PT4635.800S Fri Nov 3 00:21:11 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N N N N 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 H H H H H H -0.253222 -0.250190 -0.094228 -0.093618 -0.119106 -0.076482 -0.610875 -0.357803 -0.366234 -0.426883 -0.416561 -0.512308 0.521808 0.064062 -0.477679 -0.474121 0.193715 0.152888 -0.334019 -0.219337 0.200337 -0.278479 -0.339371 0.216662 0.229732 0.209953 0.210872 0.245342 0.222758 0.217540 0.253486 0.216112 0.205419 0.289961 0.241801 0.253067 0.236794 0.237183 0.235553 0.229284 0.300549 0.315635 0.00000 -13.97941 -13.97516 -10.01574 -9.98606 -9.98195 -9.96669 -9.96632 -9.93199 -9.92504 -9.91804 -9.91755 -9.91675 -9.91466 -9.91403 -9.91314 -9.90599 -9.90573 -9.89469 -1.02482 -0.94175 -0.91076 -0.86657 -0.84419 -0.82024 -0.78444 -0.78071 -0.70927 -0.69476 -0.69081 -0.68433 -0.65294 -0.62288 -0.59547 -0.59382 -0.56642 -0.56391 -0.55923 -0.53834 -0.51594 -0.49098 -0.47795 -0.46605 -0.45897 -0.45866 -0.44774 -0.43739 -0.43566 -0.41668 -0.40876 -0.40565 -0.39872 -0.39779 -0.39434 -0.38734 -0.37669 -0.36805 -0.35780 -0.35529 -0.35355 -0.34629 -0.33208 -0.32268 -0.31477 -0.31189 -0.31059 -0.30727 -0.30545 -0.30191 -0.29542 -0.26749 -0.26133 -0.24028 -0.21731 -0.20087 -0.18447 -0.18057 -0.17407 -0.16405 -0.04004 -0.03720 -0.02649 -0.01588 0.02826 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6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13241 0.85926 0.95382 0.90907 1.05117 1.19152 1.16277 0.25110 0.36956 0.38955 1.13241 0.85926 0.95366 0.90886 1.15025 1.18542 1.07011 0.36959 0.36244 0.27470 1.15941 0.83087 0.83071 0.75822 0.93283 0.94124 1.13359 0.10878 0.09004 0.31335 1.15912 0.83117 0.81580 0.68824 0.95066 1.01431 1.13058 0.07009 0.15237 0.31383 1.15960 0.83049 0.87188 0.72078 1.01546 1.00698 0.95045 0.14201 0.19217 0.25365 1.15969 0.83040 0.88080 0.73423 0.92856 1.04922 0.96818 -0.04011 0.27665 0.31869 1.15906 0.83134 0.81832 0.74189 0.99266 1.01988 1.14116 0.18880 0.28747 0.45385 1.17432 0.81418 0.73153 0.62991 0.91454 0.84785 0.87333 0.11245 0.10037 0.14966 1.17433 0.81419 0.73235 0.62444 0.84674 0.86614 0.91931 0.07904 0.12157 0.17399 1.17427 0.81418 0.73087 0.64172 0.84014 0.87789 0.93230 0.07069 0.12919 0.18631 1.17427 0.81418 0.72995 0.64821 0.93926 0.82947 0.88109 0.11159 0.11713 0.14455 1.17431 0.81412 0.72904 0.68238 0.83091 0.89057 0.92187 0.06041 0.14871 0.23989 1.17440 0.81400 0.75379 0.40161 0.87252 0.82258 0.88588 -0.05857 0.06660 -0.23897 1.17440 0.81440 0.78099 0.24529 0.86840 0.85628 0.81532 -0.02001 0.18081 0.18097 1.17430 0.81403 0.74338 0.57127 0.88528 0.83477 0.92182 0.12558 0.18389 0.23273 1.17437 0.81410 0.74696 0.56365 0.87517 0.83465 0.90598 0.14078 0.23137 0.17051 1.17439 0.81391 0.77106 0.32319 0.93061 0.82526 0.80605 -0.00626 0.12135 0.03606 1.17438 0.81395 0.77164 0.32836 0.77562 0.83849 0.94892 0.06624 0.10380 0.02186 1.17433 0.81415 0.74652 0.53465 0.89804 0.83310 0.90186 0.12774 0.15934 0.13713 1.17462 0.81399 0.77723 0.61825 0.80321 0.95337 0.73490 0.09144 0.15569 0.07966 1.17446 0.81420 0.78184 0.23784 0.90563 0.84164 0.78604 0.05992 0.04888 0.12371 1.17447 0.81417 0.77397 0.45892 0.88734 0.89850 0.78424 0.10201 0.17287 0.20288 1.17424 0.81432 0.74219 0.47564 0.91154 0.88332 0.86688 0.16056 0.08741 0.23466 0.51001 0.29355 0.51410 0.25779 0.51504 0.27542 0.51014 0.30118 0.50683 0.23660 0.51196 0.27246 0.51226 0.27687 0.50525 0.22845 0.51250 0.26670 0.51170 0.29155 0.50666 0.20390 0.51559 0.24740 0.51141 0.24003 0.51487 0.24994 0.51476 0.25052 0.51749 0.24942 0.51200 0.26713 0.49433 0.19275 0.48844 0.18928 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N N N N 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 H H H H H H -0.270229 -0.266693 -0.099050 -0.126172 -0.143478 -0.106300 -0.634425 -0.348139 -0.352105 -0.397574 -0.389691 -0.492217 0.506171 0.103163 -0.487051 -0.457542 0.204382 0.156744 -0.326865 -0.202365 0.225837 -0.269355 -0.350768 0.196434 0.228103 0.209535 0.188676 0.256574 0.215588 0.210869 0.266297 0.220801 0.196749 0.289440 0.237018 0.248561 0.235195 0.234719 0.233090 0.220872 0.312923 0.322280 0.00000 3.65078421e-01 5.94784667e-01 -7.08393425e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9279 1.5118 -1.8006 2.5276 -114.6812 -123.1125 -133.3354 8.6086 -12.3476 -2.3690 9.0285 0.5972 -9.6258 8.6086 -12.3476 -2.3690 154.7772 42.5906 -23.1668 16.5192 125.2606 -29.9842 -10.6631 4.0242 -16.8113 -52.2676 -11929.6854 -1294.5198 -826.3917 251.3093 -763.9881 67.6751 -20.0617 46.9357 43.4916 -2219.3502 -2385.6555 -341.0885 -56.4803 -140.9268 76.5500 0 -1043.9337136 2.911E-9 2.348E-5 6.7124943,0.4440165,-7.1565108,6.4002932,-9.1801721,-1.7613024 C01 [X(C16H19N5O2)] 0.3650784 0.5947847 -0.7083934 @ 0.000016773 0.000030432 -0.000023700 0.000050508 0.000022844 -0.000012004 0.000055888 0.000006098 -0.000040490 0.000020187 0.000000460 -0.000009870 0.000007060 0.000017600 -0.000033074 0.000012452 -0.000024508 -0.000005518 -0.000032275 0.000019165 0.000015684 -0.000047727 -0.000080242 0.000016830 -0.000073294 0.000024129 -0.000058354 0.000029443 -0.000015064 0.000008836 0.000016087 0.000010760 -0.000015625 0.000018174 0.000016212 -0.000034510 -0.000019475 0.000006136 -0.000002814 -0.000034109 0.000005743 0.000043622 0.000047246 -0.000036326 0.000007681 0.000007461 0.000022981 -0.000028467 -0.000002469 -0.000000930 0.000058376 -0.000067968 0.000006002 -0.000007673 -0.000001104 -0.000010589 -0.000022036 -0.000023202 0.000006805 0.000027856 0.000014722 -0.000029883 0.000069412 -0.000014049 0.000001310 -0.000010225 -0.000009970 0.000013983 0.000001338 0.000000703 0.000027781 0.000009626 0.000006332 0.000017853 0.000000854 0.000008287 -0.000012901 -0.000005825 0.000001953 0.000003209 0.000004470 -0.000010655 0.000007095 0.000017569 -0.000005484 -0.000001961 -0.000002847 0.000003377 -0.000019315 -0.000001475 -0.000007873 -0.000007635 0.000001908 0.000007950 -0.000013334 0.000004460 -0.000011943 0.000001316 0.000010775 -0.000011855 0.000004292 0.000004614 0.000014378 0.000004359 -0.000001617 -0.000008398 0.000018069 0.000001088 0.000003229 -0.000031196 0.000014988 0.000004830 -0.000036154 0.000003013 -0.000003443 -0.000006812 0.000001408 0.000006061 0.000001499 -0.000012820 0.000031252 0.000010722 0.000003262 0.000000943 0.000019995 0.000001275 294.2034999999998 AuxInfo=1/0/N:16,19,23,22,8,9,10,11,15,12,20,13,18,17,21,14,7,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:42OONNN2N2NCCCCCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s8;s4s9;s3;s12;s4s5s6;s13;s13;s1s15;s2s17;s16s18;s1s2;s5s7;s6;s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s19;s20;s20;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000198986 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H19N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2034999999998 0 1 AuxInfo=1/0/N:16,19,23,22,8,9,10,11,15,12,20,13,18,17,21,14,7,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:42OONNN2N2NCCCCCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s8;s4s9;s3;s12;s4s5s6;s13;s13;s1s15;s2s17;s16s18;s1s2;s5s7;s6;s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s19;s20;s20;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24431.inp" -scrdir="/scratch/" chk=000198986-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 000198986 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 16 16 14 14 14 14 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 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000308 0.000086 0.096614 0.026653 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.515592e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1809.0601629343 268 628 268 83 83 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2034999999998 AuxInfo=1/0/N:16,19,23,22,8,9,10,11,15,12,20,13,18,17,21,14,7,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:42OONNN2N2NCCCCCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s8;s4s9;s3;s12;s4s5s6;s13;s13;s1s15;s2s17;s16s18;s1s2;s5s7;s6;s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s19;s20;s20;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.404988 0.000000 5.333561 6.445193 0.000000 7.378394 8.777126 2.866394 0.000000 9.014367 10.246108 4.930010 2.355401 0.000000 9.699750 11.111453 4.930091 2.360190 2.452843 0.000000 10.880164 11.964864 7.147577 4.686241 2.330934 4.183389 0.000000 5.611209 6.578470 1.486289 2.470471 3.977100 4.672959 6.021424 0.000000 6.660368 7.860379 1.485211 2.469698 4.665435 3.972304 6.943842 2.447443 0.000000 6.261872 7.572021 2.487006 1.472516 2.812155 3.741685 4.942388 1.540878 2.904710 0.000000 7.228566 8.722817 2.487530 1.473280 3.734052 2.805665 6.045920 2.906784 1.541352 2.479457 0.000000 5.069388 5.730422 1.481562 4.284149 6.219305 6.217161 8.345020 2.472061 2.466315 3.825003 3.822144 0.000000 3.769785 4.206105 2.510293 5.252200 7.052567 7.405211 9.078533 3.081014 3.820451 4.421289 4.972231 1.526317 0.000000 8.679596 10.031885 4.165567 1.382168 1.376425 1.382541 3.583719 3.595000 3.591015 2.507678 2.503388 5.512396 6.528975 0.000000 2.523030 3.652015 2.946018 5.411445 7.261343 7.681658 9.308084 3.484795 4.295197 4.465956 5.131705 2.551080 1.426779 6.754148 0.000000 4.182842 3.763834 3.739136 6.391428 7.977925 8.492645 9.845313 4.047571 4.985280 5.491105 6.224159 2.552608 1.415813 7.582158 2.463883 0.000000 1.420036 2.328018 4.303296 6.643957 8.335512 8.960818 10.256290 4.631884 5.683313 5.556410 6.470098 3.810606 2.408329 7.958055 1.393791 2.776783 0.000000 2.323889 1.419150 5.120211 7.577953 9.134103 9.877705 10.943894 5.328214 6.522659 6.444176 7.474643 4.326970 2.801526 8.843500 2.456604 2.400437 1.411576 0.000000 3.646805 2.526920 4.932357 7.504228 9.004500 9.703366 10.781201 5.120100 6.268067 6.450818 7.406946 3.875225 2.483115 8.710848 2.886798 1.423702 2.450507 1.395505 0.000000 1.486836 1.487866 6.572034 8.692495 10.206866 11.037603 11.958659 6.748680 7.952415 7.497907 8.610688 6.118998 4.670641 9.967028 3.682951 4.656097 2.316581 2.313767 3.683432 0.000000 10.360760 11.566419 6.229217 3.590663 1.364263 2.802914 1.381554 5.295186 5.826485 4.176415 4.841297 7.487082 8.371856 2.338442 8.621460 9.251879 9.690353 10.461907 10.291865 11.538206 0.000000 10.945536 12.320388 6.220855 3.579663 2.769067 1.363508 3.695481 5.817314 5.288903 4.828577 4.168837 7.478339 8.659147 2.321153 8.965316 9.685386 10.217398 11.099726 10.892079 12.260433 2.406124 0.000000 11.320344 12.605349 6.847471 4.128562 2.442766 2.446733 2.459779 6.152595 6.147402 5.080104 5.074738 8.106674 9.160998 2.746416 9.456858 10.099307 10.620897 11.440480 11.233395 12.565955 1.430820 1.406018 0.000000 6.491067 7.165295 2.159850 2.784752 3.867601 4.616102 5.739495 1.119948 2.748660 2.181767 3.339553 2.791420 3.570510 3.600545 4.294463 4.258141 5.396971 5.878044 5.422254 7.518403 5.060359 5.633689 5.893016 0.000000 4.826834 5.654273 2.116425 3.419869 4.682068 5.680521 6.542568 1.104583 3.396716 2.174388 3.896985 2.668543 2.681786 4.511043 2.940874 3.496560 3.865787 4.477289 4.357110 5.855328 5.996453 6.782511 6.993950 1.798798 0.000000 6.744136 7.992523 2.117289 3.418763 5.672021 4.671983 7.963177 3.398800 1.106310 3.895663 2.172361 2.662663 4.000360 4.505382 4.418251 5.181486 5.800104 6.667453 6.445009 8.048744 6.792476 5.990489 6.985843 3.756326 4.217770 0.000000 7.467735 8.422751 2.164588 2.780713 4.602898 3.857369 6.744040 2.753709 1.119855 3.338184 2.177403 2.794261 4.264465 3.591415 5.014058 5.209126 6.373701 7.039438 6.577865 8.675173 5.637062 5.048899 5.881397 2.580191 3.759557 1.800928 0.000000 6.821457 7.987444 3.446227 2.096430 2.295364 3.943936 4.117272 2.192643 3.878805 1.100169 3.404103 4.652435 5.128907 2.571164 5.205965 6.032468 6.155703 6.931457 6.908704 7.952930 3.595830 4.787369 4.726907 2.480738 2.563942 4.920982 4.114641 0.000000 5.640992 7.222370 2.768202 2.115762 3.519439 4.339156 5.569439 2.170676 3.338116 1.109422 2.783709 4.106046 4.463018 3.194936 4.152016 5.640211 5.151886 6.204217 6.448362 6.943567 4.847050 5.450255 5.735121 3.092464 2.461973 4.139715 4.041520 1.800361 0.000000 6.755583 8.487182 2.768171 2.115670 4.333556 3.511535 6.623246 3.338764 2.171678 2.782667 1.109443 4.102869 5.039858 3.190961 4.899751 6.396124 6.179314 7.327303 7.457897 8.197951 5.463128 4.838602 5.729888 4.041716 4.140322 2.460089 3.089674 3.773137 2.627710 0.000000 8.280590 9.771479 3.448376 2.094818 3.927593 2.278391 6.113258 3.880951 2.196225 3.402514 1.100448 4.650662 5.921493 2.560206 6.157007 7.135365 7.514297 8.501954 8.374050 9.671263 4.797064 3.587591 4.713071 4.116104 4.922149 2.565748 2.476316 4.183106 3.772864 1.801611 0.000000 5.407254 6.152021 2.091969 4.786860 6.895787 6.524404 9.100224 3.397014 2.563464 4.578320 3.991750 1.109325 2.161478 6.017393 2.980761 3.121331 4.221263 4.783613 4.377978 6.482345 8.134366 7.821304 8.605488 3.729384 3.704772 2.276154 2.953276 5.507772 4.773189 4.177658 4.677399 0.000000 5.910870 6.224471 2.168165 4.586818 6.268555 6.322648 8.259921 2.735699 2.853760 4.196235 4.276245 1.120181 2.166365 5.647223 3.452742 2.632425 4.568026 4.807965 4.051965 6.817783 7.451592 7.489589 8.057015 2.586749 2.986850 3.175453 2.726959 4.863972 4.716484 4.791757 4.982185 1.785203 0.000000 2.855945 4.514937 2.648454 4.819859 6.788848 7.058327 8.913419 3.321749 3.846927 3.992398 4.444585 2.751452 2.188418 6.188087 1.093013 3.452351 2.187572 3.458777 3.979679 4.242887 8.149550 8.364243 8.918900 4.298443 2.995005 3.931701 4.741750 4.843189 3.500658 4.036630 5.469388 3.050007 3.804248 0.000000 5.277928 4.681721 4.041990 6.604390 8.084785 8.538671 9.881363 4.302523 5.102385 5.827561 6.449094 2.746219 2.173078 7.695068 3.451921 1.096110 3.872827 3.394667 2.175174 5.692426 9.289888 9.674749 10.084077 4.232850 3.912028 5.319794 5.091695 6.314807 6.163695 6.787852 7.265275 3.278457 2.369350 4.350542 0.000000 4.498888 2.840720 5.884469 8.420983 9.806504 10.575792 11.479355 5.991786 7.181279 7.359690 8.369351 4.756231 3.477715 9.576175 3.979628 2.204776 3.446217 2.175697 1.092852 4.227743 11.056076 11.726422 12.019820 6.157673 5.219452 7.367280 7.384710 7.738091 7.425308 8.483083 9.312199 5.239779 4.744661 5.072498 2.527640 0.000000 2.120949 2.120905 7.106625 8.977166 10.293894 11.329804 11.896807 7.081286 8.519660 7.695130 9.052373 6.799422 5.369267 10.186831 4.363045 5.354017 3.057424 3.054755 4.362746 1.103699 11.589619 12.496703 12.693179 7.852471 6.116391 8.722332 9.240548 8.021810 7.100536 8.631526 10.135953 7.277283 7.469632 4.844174 6.369406 4.829064 0.000000 2.121378 2.122085 7.269728 9.474632 11.106969 11.791866 12.926865 7.606966 8.580104 8.357205 9.262682 6.751631 5.339246 10.783948 4.335939 5.326675 3.035019 3.032180 4.338058 1.104331 12.450476 13.048791 13.427463 8.401072 6.779912 8.550613 9.341880 8.886022 7.760521 8.782369 10.292057 6.959904 7.493053 4.824542 6.343841 4.809603 1.839573 0.000000 11.777162 13.188151 6.945212 4.441475 3.864904 2.085332 4.619757 6.702714 5.855002 5.782871 4.760987 8.155361 9.417722 3.302860 9.747968 10.461698 11.039875 11.941159 11.711809 13.121804 3.417513 1.096417 2.176783 6.509495 7.711834 6.412782 5.575351 5.832548 6.368043 5.397301 3.975398 8.381384 8.156901 9.117412 10.416167 12.550780 13.405127 13.869033 0.000000 12.386142 13.651610 7.927128 5.221145 3.436951 3.430915 2.757688 7.211444 7.201760 6.148026 6.137436 9.164148 10.226683 3.839010 10.540047 11.133666 11.693481 12.494686 12.267146 13.619211 2.216205 2.187368 1.092649 6.901160 8.033302 8.018074 6.884465 5.731506 6.792452 6.782140 5.708286 9.658796 9.070341 10.008533 11.083507 13.029509 13.719842 14.492391 2.534498 0.000000 11.888160 12.958002 8.120623 5.613362 3.269257 4.816594 1.015384 7.014040 7.847633 5.947032 6.923073 9.307772 10.070847 4.426810 10.320936 10.816363 11.268948 11.942683 11.758614 12.957614 2.098764 4.073221 2.692377 6.686242 7.544770 8.847011 7.595133 5.132587 6.565682 7.511252 6.891429 10.045772 9.184182 9.923661 10.816381 12.434626 12.876328 13.930878 4.841131 2.568177 0.000000 10.313595 11.317436 6.958922 4.729793 2.487350 4.725025 1.017638 5.705031 6.969748 4.673689 6.171920 8.108815 8.690116 3.857837 8.876289 9.391760 9.725756 10.361713 10.232694 11.319928 2.067918 4.473971 3.365122 5.459502 6.070476 8.029509 6.829719 3.709608 5.256464 6.696931 6.414170 8.947968 8.037604 8.544117 9.469719 10.901659 11.194387 12.317921 5.469130 3.766390 1.762785 0.000000 C16H19N5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2034999999998 AuxInfo=1/0/N:16,19,23,22,8,9,10,11,15,12,20,13,18,17,21,14,7,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,9.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2/rA:42OONNN2N2NCCCCCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s8;s4s9;s3;s12;s4s5s6;s13;s13;s1s15;s2s17;s16s18;s1s2;s5s7;s6;s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s19;s20;s20;s22;s23;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6716571 0.0886237 0.0850157 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= 15576 NPrTT= 79941 LenC2= 12509 LenP2D= 39303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.33D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 252 252 252 253 253 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1043.63388073677 -1043.69776019881 -0.063879462037 -1043.89417352167 -0.196413322865 -1043.90359587529 -0.009422353616 -1043.93202154742 -0.028425672132 -1043.93370222161 -0.001680674191 -1043.93375830373 -0.000056082119 -1043.93377935528 -0.000021051550 -1043.93375659221 0.000022763064 -1043.93375643735 0.000000154864 -1043.93375726870 -0.000000831352 -1043.93375745524 -0.000000186539 -1043.93375751730 -0.000000062055 -1043.93375751863 -0.000000001334 -1043.93375751886 -0.000000000233 -1043.93375751891 -0.000000000051 -1043.93375752 16 1.039025321559e+03 -6.052204973889e+03 2.160185731877e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645267. IVT= 237766 IEndB= 237766 NGot= 939524096 MDV= 289611250 LenX= 289611250 LenY= 289538985 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= 36046 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420030. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 5.00D+02 9.17D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.56D+02 2.16D+00. 126 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 7.51D-01 7.56D-02. 126 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 5.89D-04 2.31D-03. 87 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 7.73D-08 3.03D-05. 10 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 6.77D-12 1.95D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 1.49D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 604 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.003 13.152 190.683 -11.857 3.455 164.265 482.471 38.098 364.785 -26.527 14.221 330.263 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4001.200S Fri Nov 3 00:38:06 2017 -18.80817 -18.80764 -14.01483 -14.01409 -13.99098 -13.97942 -13.97517 -10.01574 -9.98607 -9.98195 -9.96669 -9.96631 -9.93199 -9.92505 -9.91805 -9.91756 -9.91675 -9.91466 -9.91403 -9.91314 -9.90599 -9.90574 -9.89469 -1.02482 -0.94175 -0.91076 -0.86657 -0.84420 -0.82024 -0.78443 -0.78071 -0.70927 -0.69476 -0.69081 -0.68433 -0.65294 -0.62288 -0.59547 -0.59382 -0.56642 -0.56391 -0.55923 -0.53834 -0.51594 -0.49099 -0.47796 -0.46604 -0.45897 -0.45865 -0.44774 -0.43739 -0.43566 -0.41668 -0.40876 -0.40565 -0.39872 -0.39779 -0.39434 -0.38735 -0.37669 -0.36805 -0.35780 -0.35528 -0.35354 -0.34629 -0.33208 -0.32268 -0.31477 -0.31189 -0.31059 -0.30726 -0.30545 -0.30191 -0.29542 -0.26749 -0.26133 -0.24029 -0.21730 -0.20088 -0.18447 -0.18057 -0.17407 -0.16406 -0.04004 -0.03720 -0.02649 -0.01588 0.02826 0.05351 0.06158 0.07246 0.08159 0.09125 0.09838 0.09925 0.10351 0.10524 0.11041 0.11349 0.12001 0.12784 0.13145 0.13714 0.13727 0.14783 0.14959 0.15201 0.15651 0.16484 0.17149 0.17344 0.17897 0.17960 0.18551 0.18705 0.19545 0.19890 0.20345 0.20869 0.21421 0.22236 0.22777 0.23551 0.23669 0.23980 0.24632 0.24841 0.25489 0.25927 0.27064 0.27754 0.28244 0.29126 0.29597 0.30036 0.30918 0.31320 0.31641 0.32189 0.33162 0.33632 0.34432 0.35002 0.35278 0.35497 0.35664 0.36075 0.36971 0.37411 0.38233 0.38594 0.39153 0.39502 0.40216 0.40755 0.40886 0.41292 0.41762 0.42269 0.42437 0.43208 0.43691 0.44382 0.45360 0.46119 0.47626 0.48140 0.48574 0.50188 0.50883 0.51577 0.53172 0.54163 0.54981 0.56133 0.56871 0.58654 0.59492 0.61827 0.62418 0.64304 0.65358 0.65783 0.67436 0.67971 0.69951 0.71815 0.72085 0.74240 0.74815 0.75835 0.76395 0.77652 0.79427 0.80482 0.81350 0.82357 0.82874 0.83504 0.86883 0.87258 0.88332 0.88404 0.89358 0.91944 0.92962 0.93107 0.94908 0.95593 0.96455 0.97475 0.98476 1.00162 1.00939 1.03210 1.04463 1.05373 1.06616 1.07934 1.08484 1.09365 1.10126 1.14017 1.14993 1.16495 1.16981 1.18277 1.19073 1.20441 1.21052 1.21960 1.22138 1.28069 1.32659 1.36414 1.37150 1.38603 1.43755 1.44964 1.49453 1.52368 1.52925 1.55515 1.74778 1.75470 22.30182 22.36034 22.45737 22.46247 22.51450 22.52583 22.53452 22.57042 22.58483 22.60839 22.62888 22.66952 22.67688 22.68613 22.71480 22.78061 31.47438 31.51015 31.54092 31.56422 31.58261 41.53238 41.54498 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N N N N 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 H H H H H H -0.270264 -0.266731 -0.099022 -0.126197 -0.143376 -0.106258 -0.634422 -0.347640 -0.352552 -0.398074 -0.389247 -0.492466 0.506347 0.102850 -0.487162 -0.457331 0.204366 0.156764 -0.326917 -0.202292 0.225974 -0.269376 -0.350806 0.196357 0.228031 0.209603 0.188747 0.256648 0.215712 0.210822 0.266249 0.220831 0.196789 0.289417 0.236981 0.248574 0.235180 0.234697 0.233095 0.220897 0.312926 0.322278 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N N N N C C C C C C C C C C C C C C C C -0.270264 -0.266731 -0.099022 -0.126197 -0.143376 -0.106258 0.000781 0.076748 0.045799 0.074286 0.087824 -0.074846 0.506347 0.102850 -0.197745 -0.220349 0.204366 0.156764 -0.078343 0.267584 0.225974 -0.036282 -0.129909 0.00000 -3.67246571e-01 6.96710144e-01 6.07174217e-01 3.11003488e+02 1.31524990e+01 1.90683471e+02 -1.18574598e+01 3.45501376e+00 1.64265295e+02 -58.8634 -3.1977 -0.0007 -0.0004 0.0004 2.1116 7.3062 16.0173 27.2608 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -58.8622 15.6079 27.1219 30.1509 43.6015 69.6758 117.6575 136.7502 156.2963 168.7699 206.8877 221.0906 229.1738 261.3321 284.0640 305.1215 328.4573 352.3383 373.5388 389.1688 408.5431 421.3876 428.4037 447.6524 466.6502 507.1005 508.7632 516.7541 540.0507 558.8990 587.0912 605.9576 627.0666 678.3640 681.9631 715.3525 715.7539 752.1706 760.3942 765.7368 778.1211 792.3071 811.7179 842.1700 845.7501 870.0895 893.4960 913.1765 916.1229 930.0051 939.6642 951.4049 976.8873 978.6317 1000.6722 1003.8146 1036.3048 1053.0154 1055.8226 1065.4739 1069.9192 1089.2663 1113.7305 1119.3880 1128.1834 1140.2714 1142.3087 1169.4314 1191.2277 1199.1527 1239.4913 1248.7237 1252.3391 1265.7722 1286.0432 1291.3241 1297.9746 1324.7748 1332.6422 1336.3914 1343.7305 1358.5649 1365.1358 1366.0343 1377.5023 1409.9474 1436.9173 1439.6789 1454.0854 1460.4053 1462.1822 1464.7057 1474.0218 1478.1340 1487.2825 1513.2583 1553.1144 1568.2556 1610.6491 1618.7590 1630.7366 2847.1807 2856.4394 2868.4928 2970.5752 2973.4475 2983.6885 3008.1336 3027.2438 3046.4331 3084.6378 3100.7912 3103.7457 3125.7410 3132.7294 3172.1602 3173.9329 3179.3249 3551.7113 3708.6879 2.3344 5.2927 5.6435 4.9643 5.6427 4.0829 4.4019 5.0141 4.5716 5.0195 5.8515 5.8937 4.3073 2.7682 2.4395 3.3934 2.9993 4.3579 3.1177 1.1929 2.0459 3.0063 3.8589 2.4863 2.8424 3.5410 1.2572 5.3930 5.9169 5.4045 5.3415 5.4524 2.1200 9.4819 4.1705 5.5610 4.7942 5.3889 2.5049 3.5880 4.5172 2.5203 1.4464 8.4467 1.6179 3.9397 1.5561 3.1274 4.4027 1.3872 2.2199 1.3946 2.4579 4.9134 2.1778 2.1243 2.0809 1.7306 3.4550 1.4601 2.1429 1.7805 1.9029 1.0382 1.7562 2.7001 2.1886 1.7138 1.4547 1.2350 1.6806 2.6352 1.9268 1.5529 1.6918 1.6813 3.1545 1.3423 1.6025 1.3480 2.3512 1.4544 1.3092 1.5261 1.7513 2.5046 3.3623 4.6173 1.1189 1.0973 1.1500 1.1776 1.3546 1.5445 1.2245 4.4115 3.3723 5.4453 7.9497 1.4940 8.3176 1.0706 1.0710 1.0691 1.0682 1.0688 1.0867 1.0535 1.0897 1.0893 1.1187 1.0936 1.0934 1.0903 1.0898 1.0965 1.0927 1.0953 1.0448 1.1045 0.0048 0.0008 0.0024 0.0027 0.0063 0.0117 0.0359 0.0552 0.0658 0.0842 0.1476 0.1697 0.1333 0.1114 0.1160 0.1861 0.1906 0.3187 0.2563 0.1064 0.2012 0.3145 0.4173 0.2936 0.3647 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