Gaussian 09 GINC-KIMIK2026 CBGUSER 000294894 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 186.10059999999993 0 1 AuxInfo=1/0/N:7,8,9,10,12,11,14,13,6,5,3,4,2,1/E:(1,2,3)/CRV:7.3,8.3,12.1,13.1/rA:31OO1OO1NCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;;s5s10;s10;s1s2s5;s3s4s12;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6508.inp" -scrdir="/scratch/" chk=000294894.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 000294894 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 6 13 13 14 31 14 11 13 30 7 8 9 15 16 17 18 19 20 21 22 23 11 12 24 25 26 27 14 28 29 1.4969 1.3713 1.215 1.3795 0.9942 1.2067 1.482 1.4036 1.0194 1.5207 1.5262 1.5209 1.1028 1.0964 1.0946 1.0974 1.0975 1.0948 1.1033 1.0946 1.0957 1.535 1.5302 1.1103 1.1132 1.1135 1.1198 1.4999 1.1135 1.1127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 11 11 13 1 1 1 7 7 8 6 6 6 15 15 16 6 6 6 18 18 19 6 6 6 21 21 22 11 11 11 12 12 24 5 5 5 10 10 26 10 10 10 14 14 28 1 1 2 3 3 4 1 3 5 5 5 6 6 6 6 6 6 7 7 7 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 13 31 13 30 30 7 8 9 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 12 24 25 24 25 25 10 26 27 26 27 27 14 28 29 28 29 29 2 5 5 4 12 12 120.3567 112.8636 118.3441 116.5594 117.5649 108.3132 99.8516 108.0831 113.1285 113.2558 113.1178 111.1962 111.7274 111.668 106.8309 107.3234 107.8469 111.3468 111.3264 111.178 106.7128 108.0322 108.0509 111.0564 111.6444 111.8029 107.3498 106.8682 107.8761 112.6839 110.059 109.0849 110.1433 109.7236 104.8462 113.6832 107.4259 108.4399 111.0968 109.2412 106.6844 110.9592 110.9647 111.1474 108.4242 109.9035 105.2595 125.7067 107.8171 126.4022 119.6759 109.3252 130.9926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 6 6 31 31 13 13 13 30 30 30 11 11 30 30 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 12 12 12 24 24 24 25 25 25 11 11 11 24 24 24 25 25 25 10 10 28 28 29 29 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 6 6 6 13 13 14 14 11 11 11 11 11 11 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 7 8 9 2 5 4 12 10 26 27 10 26 27 1 2 1 2 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 5 26 27 5 26 27 5 26 27 14 28 29 14 28 29 14 28 29 3 4 3 4 3 4 58.9398 177.4567 -64.1247 7.4115 -169.617 -0.134 179.0582 84.5817 -152.0769 -37.1254 -64.4522 58.8892 173.8408 -160.9302 22.0677 -12.2065 170.7914 -67.1073 52.1576 173.043 -176.8224 -57.5576 63.3279 52.7676 172.0324 -67.0821 58.8263 -60.1232 179.3466 173.7216 54.7721 -65.7581 -55.7991 -174.7486 64.7212 65.6322 -174.5955 -53.6361 -54.3741 65.3983 -173.6423 175.2106 -65.017 55.9424 68.4598 -52.8541 -170.2796 -54.9047 -176.2187 66.3559 -169.4221 69.264 -48.1615 168.1603 47.5496 -69.2206 -68.5221 170.8672 54.097 46.4031 -74.2077 169.0222 153.5658 -27.3641 -84.3311 94.739 30.2289 -150.701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6257 LenP2D= 20494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.72D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00123 0.00312 0.00375 0.00416 0.00451 0.00494 0.00589 0.00801 0.01638 0.01959 0.02812 0.03485 0.03605 0.04103 0.04378 0.04442 0.04808 0.05234 0.05364 0.05578 0.05618 0.05653 0.05712 0.05814 0.05841 0.05999 0.07180 0.08116 0.08318 0.09586 0.09649 0.12174 0.12801 0.13196 0.15176 0.15919 0.15991 0.15997 0.16002 0.16008 0.16013 0.16022 0.16039 0.16080 0.16272 0.16832 0.18690 0.21877 0.21888 0.22122 0.22303 0.24399 0.24971 0.25697 0.26039 0.28692 0.29116 0.29515 0.30466 0.30590 0.31265 0.31817 0.32209 0.32257 0.32269 0.32396 0.32571 0.32603 0.33354 0.33546 0.33974 0.34033 0.34121 0.34165 0.34227 0.34301 0.34389 0.34616 0.40726 0.43292 0.44669 0.48748 0.49478 0.53453 0.86050 1.00484 RFO step: Lambda=-3.15568490D-08. 1 2 3 0.00107079 0.00000102 0.00000000 0.00000078 0.00000025 0.00000025 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 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 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 2.87588 2.65427 2.38263 2.65827 1.88196 2.36130 2.78162 2.61152 1.92702 2.91392 2.90791 2.91447 2.08117 2.08747 2.08924 2.08574 2.08578 2.08756 2.08124 2.08928 2.08764 2.92206 2.90845 2.08711 2.09043 2.09136 2.08676 2.86484 2.09602 2.09149 2.09627 1.90332 2.11726 2.11405 2.05184 1.91053 1.77844 1.90977 1.94621 1.96381 1.94580 1.93518 1.92724 1.91037 1.90323 1.89892 1.88807 1.93038 1.93039 1.91801 1.89333 1.89549 1.89543 1.93562 1.91074 1.92753 1.89837 1.90326 1.88743 1.96518 1.90249 1.89801 1.92145 1.91541 1.85805 1.98697 1.88289 1.88257 1.92690 1.89674 1.88482 1.97259 1.94168 1.93836 1.87347 1.88337 1.84857 2.21022 1.89624 2.17671 2.12525 1.93399 2.22393 1.07853 3.14076 -1.08100 -0.00002 -3.13722 -0.00121 3.13348 1.46176 -2.67649 -0.64453 -1.68816 0.45677 2.48873 -3.13674 0.00914 0.01290 -3.12441 -1.15421 0.95727 3.03396 -3.10866 -0.99719 1.07951 0.97320 3.08467 -1.12181 1.04599 -1.05197 3.13864 3.08252 0.98456 -1.10802 -0.98947 -3.08744 1.10317 1.14872 -3.03961 -0.96328 -0.97912 1.11573 -3.09113 3.10251 -1.08581 0.99051 1.06204 -1.05863 -3.12281 -1.07548 3.08704 1.02286 -3.09448 1.06804 -0.99614 3.09834 0.98919 -1.06527 -1.05803 3.11600 1.06155 0.98156 -1.12759 3.10114 3.07085 -0.07813 -1.06487 2.06934 0.92052 -2.22845 0.00002 -0.00001 0.00006 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00001 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0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00002 0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00006 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00009 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00004 -0.00002 -0.00011 -0.00004 0.00007 -0.00002 -0.00007 -0.00009 0.00015 -0.00002 0.00006 -0.00005 -0.00005 -0.00010 0.00005 -0.00001 0.00011 0.00001 0.00004 -0.00001 -0.00005 0.00001 0.00001 0.00000 0.00004 -0.00014 0.00009 -0.00007 0.00008 -0.00001 -0.00004 0.00005 0.00001 0.00004 -0.00007 0.00001 0.00001 0.00002 -0.00021 0.00011 0.00004 0.00002 -0.00002 0.00008 -0.00004 0.00007 -0.00016 0.00007 0.00000 -0.00004 0.00004 -0.00008 0.00002 0.00006 0.00068 0.00058 0.00055 -0.00144 -0.00134 0.00001 0.00040 0.00020 0.00036 0.00029 0.00159 0.00175 0.00168 0.00010 0.00020 -0.00125 -0.00115 -0.00030 -0.00042 -0.00044 -0.00015 -0.00026 -0.00028 -0.00011 -0.00023 -0.00025 0.00028 0.00025 0.00029 0.00015 0.00011 0.00015 0.00018 0.00014 0.00018 -0.00031 -0.00046 -0.00050 -0.00037 -0.00052 -0.00057 -0.00035 -0.00050 -0.00055 0.00019 0.00007 -0.00004 0.00013 0.00001 -0.00010 0.00008 -0.00004 -0.00015 0.00020 0.00006 -0.00005 0.00027 0.00013 0.00002 0.00026 0.00012 0.00001 0.00159 0.00200 0.00173 0.00214 0.00177 0.00218 0.00006 -0.00002 0.00004 -0.00003 -0.00001 -0.00001 -0.00007 -0.00003 -0.00001 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00004 0.00002 0.00009 -0.00017 0.00008 -0.00006 0.00000 -0.00004 0.00000 -0.00001 0.00011 -0.00002 0.00003 -0.00002 0.00001 0.00000 0.00002 0.00006 -0.00005 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00015 0.00006 -0.00013 -0.00003 -0.00010 0.00005 0.00011 0.00002 -0.00010 0.00001 -0.00004 -0.00002 -0.00006 -0.00001 0.00001 0.00004 0.00003 -0.00001 -0.00004 0.00006 -0.00001 0.00004 0.00001 -0.00005 0.00033 0.00030 0.00041 -0.00040 -0.00040 0.00016 -0.00006 0.00037 0.00048 0.00042 0.00047 0.00057 0.00052 -0.00007 -0.00007 -0.00017 -0.00016 0.00043 0.00044 0.00047 0.00047 0.00048 0.00050 0.00033 0.00034 0.00036 0.00058 0.00058 0.00063 0.00051 0.00051 0.00055 0.00058 0.00059 0.00063 0.00034 0.00036 0.00034 0.00045 0.00047 0.00045 0.00037 0.00039 0.00037 0.00047 0.00035 0.00039 0.00036 0.00025 0.00028 0.00034 0.00023 0.00027 -0.00045 -0.00046 -0.00045 -0.00029 -0.00030 -0.00029 -0.00032 -0.00032 -0.00031 0.00026 0.00003 0.00025 0.00001 0.00027 0.00003 0.00012 0.00000 0.00007 0.00000 0.00001 0.00001 -0.00009 -0.00005 0.00001 0.00007 -0.00001 -0.00005 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00009 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00006 -0.00009 0.00005 -0.00010 0.00006 -0.00012 -0.00009 0.00011 -0.00002 0.00005 0.00006 -0.00007 -0.00008 0.00002 0.00000 0.00011 0.00003 0.00011 -0.00006 -0.00003 0.00000 0.00000 -0.00002 0.00007 -0.00011 0.00009 -0.00008 0.00007 -0.00004 0.00011 0.00012 -0.00012 0.00001 -0.00018 0.00006 0.00013 0.00004 -0.00030 0.00011 0.00000 0.00001 -0.00007 0.00008 -0.00003 0.00010 -0.00013 0.00006 -0.00004 0.00001 0.00002 -0.00004 0.00004 0.00001 0.00101 0.00088 0.00095 -0.00184 -0.00174 0.00017 0.00034 0.00057 0.00084 0.00071 0.00206 0.00233 0.00220 0.00003 0.00013 -0.00141 -0.00131 0.00013 0.00002 0.00003 0.00032 0.00022 0.00022 0.00021 0.00011 0.00011 0.00086 0.00083 0.00091 0.00066 0.00062 0.00071 0.00076 0.00073 0.00081 0.00003 -0.00010 -0.00016 0.00008 -0.00005 -0.00012 0.00002 -0.00011 -0.00018 0.00066 0.00042 0.00035 0.00049 0.00026 0.00019 0.00042 0.00019 0.00012 -0.00026 -0.00040 -0.00050 -0.00003 -0.00017 -0.00027 -0.00006 -0.00020 -0.00030 0.00185 0.00203 0.00198 0.00216 0.00204 0.00221 2.87600 2.65427 2.38270 2.65827 1.88197 2.36131 2.78152 2.61147 1.92703 2.91399 2.90790 2.91442 2.08115 2.08746 2.08923 2.08574 2.08577 2.08755 2.08122 2.08929 2.08764 2.92215 2.90845 2.08712 2.09042 2.09138 2.08674 2.86483 2.09600 2.09152 2.09621 1.90323 2.11730 2.11395 2.05191 1.91041 1.77835 1.90988 1.94619 1.96386 1.94586 1.93511 1.92716 1.91039 1.90322 1.89902 1.88810 1.93048 1.93033 1.91798 1.89333 1.89549 1.89541 1.93569 1.91063 1.92762 1.89829 1.90333 1.88739 1.96529 1.90261 1.89789 1.92145 1.91523 1.85811 1.98709 1.88293 1.88227 1.92702 1.89674 1.88483 1.97252 1.94175 1.93832 1.87357 1.88324 1.84863 2.21019 1.89625 2.17673 2.12520 1.93402 2.22393 1.07954 -3.14155 -1.08005 -0.00186 -3.13896 -0.00104 3.13382 1.46234 -2.67565 -0.64382 -1.68610 0.45910 2.49093 -3.13671 0.00927 0.01149 -3.12572 -1.15408 0.95729 3.03399 -3.10834 -0.99697 1.07973 0.97341 3.08478 -1.12170 1.04686 -1.05114 3.13955 3.08318 0.98518 -1.10731 -0.98871 -3.08671 1.10398 1.14875 -3.03971 -0.96345 -0.97905 1.11568 -3.09124 3.10253 -1.08593 0.99033 1.06269 -1.05821 -3.12246 -1.07499 3.08730 1.02305 -3.09405 1.06823 -0.99602 3.09809 0.98879 -1.06576 -1.05806 3.11583 1.06128 0.98150 -1.12779 3.10084 3.07270 -0.07610 -1.06289 2.07150 0.92256 -2.22624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000009 0.004386 0.001071 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.097362e-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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 6 13 13 14 31 14 11 13 30 7 8 9 15 16 17 18 19 20 21 22 23 11 12 24 25 26 27 14 28 29 1.5219 1.4046 1.2608 1.4067 0.9959 1.2495 1.472 1.382 1.0197 1.542 1.5388 1.5423 1.1013 1.1046 1.1056 1.1037 1.1037 1.1047 1.1013 1.1056 1.1047 1.5463 1.5391 1.1045 1.1062 1.1067 1.1043 1.516 1.1092 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 14 11 11 13 1 1 1 7 7 8 6 6 6 15 15 16 6 6 6 18 18 19 6 6 6 21 21 22 11 11 11 12 12 24 5 5 5 10 10 26 10 10 10 14 14 28 1 1 2 3 3 4 1 3 5 5 5 6 6 6 6 6 6 7 7 7 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 13 31 13 30 30 7 8 9 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 12 24 25 24 25 25 10 26 27 26 27 27 14 28 29 28 29 29 2 5 5 4 12 12 120.1074 109.0523 121.31 121.1264 117.562 109.4655 101.897 109.4217 111.5097 112.5179 111.486 110.8775 110.4228 109.4562 109.0469 108.7999 108.1783 110.6025 110.6033 109.8937 108.4796 108.6037 108.6002 110.903 109.4774 110.4392 108.7688 109.0487 108.1421 112.5967 109.0047 108.7478 110.0909 109.7448 106.4585 113.8448 107.8816 107.8636 110.4033 108.6754 107.9923 113.0211 111.2498 111.0596 107.3417 107.9092 105.9155 126.6365 108.6466 124.7164 121.7676 110.8094 127.4217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 6 6 31 31 13 13 13 30 30 30 11 11 30 30 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 12 12 12 24 24 24 25 25 25 11 11 11 24 24 24 25 25 25 10 10 28 28 29 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 6 6 6 13 13 14 14 11 11 11 11 11 11 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 7 8 9 2 5 4 12 10 26 27 10 26 27 1 2 1 2 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 5 26 27 5 26 27 5 26 27 14 28 29 14 28 29 14 28 29 3 4 3 4 3 61.7953 -180.048 -61.937 -0.0011 -179.7497 -0.0695 179.5353 83.7529 -153.3516 -36.9288 -96.7244 26.1711 142.5939 -179.7217 0.5237 0.7392 -179.0154 -66.1314 54.8473 173.8333 -178.1132 -57.1345 61.8515 55.7601 176.7387 -64.2753 59.931 -60.2736 179.8306 176.6154 56.4109 -63.4849 -56.6925 -176.897 63.2072 65.8168 -174.1568 -55.1921 -56.0996 63.9269 -177.1084 177.7609 -62.2126 56.7521 60.8503 -60.6552 -178.9238 -61.6204 176.8741 58.6055 -177.3004 61.1941 -57.0745 177.5219 56.6764 -61.0353 -60.6207 178.5338 60.8222 56.2392 -64.6063 177.6821 175.9467 -4.4763 -61.0126 118.5644 52.742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.10059999999993 AuxInfo=1/0/N:7,8,9,10,12,11,14,13,6,5,3,4,2,1/E:(1,2,3)/CRV:7.3,8.3,12.1,13.1/rA:31OO1OO1NCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;;s5s10;s10;s1s2s5;s3s4s12;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302470 0.000000 6.395587 6.766807 0.000000 6.781625 6.369659 2.237754 0.000000 2.242417 2.338882 5.280665 5.323018 0.000000 1.496866 2.856965 7.645680 8.004790 3.659105 0.000000 2.446134 3.001197 8.794460 8.949465 4.143029 1.520690 0.000000 2.313367 4.275213 7.936828 8.684174 4.495369 1.526207 2.542651 0.000000 2.442763 2.977239 7.607520 7.781927 4.306931 1.520916 2.540094 2.542682 0.000000 4.258560 3.626882 3.652000 2.935734 2.525911 5.552540 6.254592 6.442744 5.601400 0.000000 3.606830 2.879658 4.885513 4.399282 1.482015 4.940982 5.343775 5.904196 5.319830 1.535018 0.000000 4.736533 4.778130 2.349979 2.465818 3.135115 6.125026 7.018614 6.697384 6.289405 1.530194 2.551362 0.000000 1.371290 1.214975 6.088892 6.053293 1.403611 2.489131 2.972926 3.636464 3.013864 3.289278 2.478241 4.123920 0.000000 5.959926 5.900990 1.379547 1.206675 4.555249 7.247453 8.250388 7.790921 7.178027 2.496637 3.862568 1.499911 5.380670 0.000000 2.765995 2.376479 8.787814 8.665924 3.989043 2.177466 1.102799 3.500540 2.760658 5.906261 4.956941 6.876931 2.759877 8.086588 0.000000 2.650645 3.445255 8.949822 9.199035 4.068813 2.179192 1.096357 2.802569 3.492095 6.423325 5.334583 7.090337 3.186776 8.428079 1.765879 0.000000 3.414842 3.935953 9.744586 9.921639 5.229702 2.177142 1.094631 2.845221 2.873648 7.281991 6.417264 8.049687 4.023597 9.238031 1.770108 1.770824 0.000000 2.533627 4.618734 7.235367 8.169851 4.556765 2.180094 3.493897 1.097363 2.785423 6.214008 5.910124 6.273624 3.860055 7.240691 4.334554 3.784824 3.866749 0.000000 2.544961 4.633716 8.127365 8.971546 4.461871 2.179943 2.777649 1.097499 3.494689 6.642736 5.936030 6.801554 3.845891 8.005726 3.785585 2.588803 3.163133 1.761077 0.000000 3.312279 5.032626 8.906547 9.648299 5.531799 2.176063 2.858522 1.094825 2.850258 7.443916 6.918800 7.740985 4.565177 8.785545 3.868764 3.224359 2.727712 1.773880 1.774201 0.000000 2.747623 2.331729 7.580255 7.435348 4.136540 2.176262 2.770416 3.499072 1.103262 5.188321 4.908525 6.108676 2.784631 6.968946 2.532154 3.751490 3.202227 3.783343 4.332967 3.868317 0.000000 3.413381 3.902379 8.592651 8.782434 5.369602 2.177035 2.860010 2.858158 1.094614 6.673308 6.390084 7.364690 4.050695 8.205771 3.163951 3.883640 2.764015 3.195622 3.872971 2.732590 1.770767 0.000000 2.658425 3.432843 6.870167 7.189918 4.371334 2.179856 3.493517 2.791434 1.095737 5.324646 5.319478 5.832396 3.273425 6.568918 3.753639 4.330003 3.888753 2.585035 3.782700 3.193349 1.766181 1.770638 0.000000 3.942111 3.228388 3.860972 3.166798 2.758251 5.057044 5.876928 6.008062 4.844254 1.110331 2.181347 2.178189 3.046728 2.824413 5.524673 6.226545 6.832631 5.740877 6.383438 6.936840 4.391849 5.878724 4.489349 0.000000 5.263901 4.276754 3.988938 2.628639 3.460816 6.498228 7.095751 7.480692 6.448771 1.113194 2.170924 2.174956 4.173434 2.645942 6.621686 7.284237 8.109591 7.283292 7.699239 8.459184 5.902957 7.491329 6.202860 1.762223 0.000000 4.344664 3.822858 5.081042 4.665913 2.103475 5.734792 6.032569 6.578485 6.288246 2.196950 1.113488 2.771548 3.336699 4.103349 5.687006 5.842317 7.122136 6.600644 6.445340 7.622276 5.933880 7.355017 6.309540 3.113863 2.588645 0.000000 3.939104 2.525510 5.787574 4.965355 2.121347 5.066505 5.230546 6.238543 5.333848 2.177860 1.119776 3.503448 2.612448 4.647322 4.629799 5.295268 6.258482 6.387648 6.336923 7.174310 4.725885 6.342885 5.494606 2.557670 2.425814 1.791564 0.000000 5.235115 5.335361 2.804923 3.015281 3.388935 6.699020 7.468226 7.211485 7.061177 2.191032 2.729901 1.113495 4.613753 2.131971 7.338991 7.384120 8.534434 6.847793 7.154953 8.289422 6.900571 8.149684 6.690203 3.106219 2.625995 2.481362 3.729451 0.000000 4.113364 4.662123 2.426742 3.273565 2.923611 5.483099 6.514170 5.860283 5.722309 2.192719 2.899723 1.112670 3.811626 2.150368 6.537404 6.577892 7.511811 5.344068 5.952884 6.901649 5.727058 6.776915 5.193930 2.499859 3.103809 3.224328 3.930751 1.769199 0.000000 2.341274 3.202954 4.879432 5.337714 1.019437 3.834734 4.511604 4.330151 4.606306 2.868276 2.141652 2.951183 2.081748 4.394252 4.587034 4.338658 5.571397 4.233869 4.176828 5.416727 4.657526 5.657479 4.524095 3.167641 3.899099 2.473421 3.023149 3.106698 2.457738 0.000000 7.289540 7.587984 0.994192 2.366949 6.224435 8.485383 9.669625 8.769889 8.336733 4.430588 5.758918 3.248534 6.977248 1.989310 9.645883 9.873539 10.596387 8.022404 9.012099 9.704872 8.290796 9.285937 7.542020 4.560512 4.607435 5.963681 6.597960 3.681308 3.402377 5.858868 0.000000 1.3000780 0.2507311 0.2333900 -10.04131 -10.03507 -9.96757 -9.93710 -9.92464 -9.90614 -9.88252 -9.87827 -9.87674 -1.03959 -1.01550 -0.95106 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6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13231 0.85936 0.94168 0.89663 1.06461 1.15531 1.22886 0.27137 0.34030 0.42794 1.13241 0.85928 0.96733 0.83578 1.21222 1.14623 1.06709 0.41308 0.37137 0.26100 1.13232 0.85942 0.95152 0.87493 1.14926 1.08363 1.23128 0.37573 0.29883 0.46522 1.13246 0.85922 0.97552 0.82726 1.12687 1.22500 1.05933 0.31102 0.41423 0.27028 1.15919 0.83114 0.82529 0.72404 0.98783 1.09129 1.02010 0.19596 0.31492 0.22187 1.17456 0.81396 0.75948 0.41462 0.70808 0.89317 0.88478 0.00370 -0.00596 -0.01503 1.17419 0.81429 0.72475 0.69519 0.90616 0.89410 0.93943 0.19299 0.16180 0.24168 1.17422 0.81422 0.72827 0.69061 0.92713 0.89781 0.90306 0.22103 0.18207 0.18830 1.17419 0.81429 0.72489 0.69472 0.92761 0.93413 0.87711 0.22031 0.22291 0.14847 1.17427 0.81427 0.72447 0.61114 0.89757 0.89025 0.88254 0.11787 0.13587 0.11885 1.17433 0.81427 0.72817 0.65187 0.81837 0.87970 0.92829 0.09208 0.12660 0.21754 1.17421 0.81422 0.72663 0.62959 0.87293 0.92333 0.90284 0.13197 0.15470 0.14860 1.17445 0.81430 0.80278 0.11976 0.84138 0.80886 0.85248 0.06175 0.12048 0.09509 1.17462 0.81393 0.81293 0.20292 0.86944 0.78754 0.80021 0.13839 0.09804 0.12396 0.50630 0.22477 0.51215 0.26187 0.51277 0.26813 0.51206 0.25842 0.51202 0.25785 0.51313 0.27932 0.50526 0.22106 0.51298 0.27151 0.51280 0.26523 0.50980 0.25347 0.50658 0.25742 0.51209 0.27341 0.50348 0.23991 0.50379 0.25330 0.50525 0.24590 0.49599 0.19702 0.47241 0.15153 -0.2598 1.8136 2.3503 2.9800 -80.5658 -83.0574 -87.6104 0.1269 5.9448 -4.6117 3.1787 0.6872 -3.8659 0.1269 5.9448 -4.6117 -18.6475 12.6180 3.5917 35.1595 49.1619 27.9996 2.9485 1.3893 -2.1268 -1.9463 -4643.0734 -757.8730 -420.0931 262.1127 100.0725 66.4707 -24.5078 -94.4711 -28.5091 -803.2554 -924.2520 -213.3420 -36.1336 -43.5914 -13.4123 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 0 186.10059999999993 AuxInfo=1/0/N:7,8,9,10,12,11,14,13,6,5,3,4,2,1/E:(1,2,3)/CRV:7.3,8.3,12.1,13.1/rA:31OO1OO1NCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;;s5s10;s10;s1s2s5;s3s4s12;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.382458 0.000000 6.666848 6.583572 0.000000 6.746397 5.835680 2.321846 0.000000 2.263598 2.341831 5.305857 5.195569 0.000000 1.521850 2.936219 7.824475 7.799972 3.702264 0.000000 2.501544 3.084440 8.963960 8.672744 4.296196 1.541978 0.000000 2.376863 4.385622 8.404546 8.754686 4.602045 1.538799 2.546685 0.000000 2.501108 3.086232 7.544863 7.363584 4.299496 1.542273 2.564729 2.546571 0.000000 4.471544 3.471931 3.782003 2.909789 2.529418 5.707910 6.329209 6.768405 5.730873 0.000000 3.665944 2.873502 4.973427 4.441810 1.471968 5.006442 5.419356 6.035285 5.420132 1.546287 0.000000 4.834463 4.504067 2.406721 2.482322 3.071773 6.140688 7.047371 6.933650 6.132793 1.539086 2.566843 0.000000 1.404578 1.260833 6.104112 5.796232 1.381958 2.536407 3.070719 3.724652 3.071262 3.310045 2.488114 4.016280 0.000000 6.052929 5.550614 1.406696 1.249547 4.491410 7.217751 8.196403 8.021493 6.937217 2.547944 3.923829 1.516009 5.248869 0.000000 2.807876 2.440083 8.795149 8.228523 4.122320 2.191107 1.101307 3.506627 2.795530 5.866920 5.007055 6.784422 2.843807 7.886268 0.000000 2.710573 3.564238 9.299139 9.112705 4.319116 2.187843 1.104639 2.778673 3.519524 6.573971 5.454036 7.278805 3.327921 8.552565 1.796421 0.000000 3.458821 4.017289 9.859269 9.560580 5.373608 2.176161 1.105579 2.801969 2.842809 7.337846 6.496041 8.037942 4.113715 9.120893 1.794421 1.790123 0.000000 2.600953 4.742046 7.779953 8.363772 4.633074 2.186640 3.506757 1.103726 2.776503 6.636478 6.074847 6.564075 3.946173 7.558641 4.351368 3.780881 3.821386 0.000000 2.604038 4.742668 8.771924 9.201365 4.634399 2.186666 2.774610 1.103746 3.506912 7.008908 6.077645 7.180163 3.948347 8.396051 3.784134 2.548641 3.130128 1.791297 0.000000 3.369915 5.111005 9.328560 9.626734 5.628459 2.178328 2.820871 1.104691 2.818329 7.725490 7.031675 7.929085 4.636256 8.950164 3.830108 3.162097 2.624223 1.793460 1.793437 0.000000 2.805064 2.440345 7.331521 6.823565 4.121892 2.191714 2.798596 3.506721 1.101342 5.208408 5.003958 5.819301 2.841282 6.556679 2.577529 3.801672 3.183220 3.784030 4.351827 3.829780 0.000000 3.458983 4.015838 8.532187 8.337085 5.375929 2.176708 2.840347 2.805080 1.105599 6.804820 6.495520 7.214070 4.112989 7.957727 3.174704 3.851783 2.671727 3.138041 3.822781 2.624881 1.794118 0.000000 2.712969 3.572281 6.839114 6.891007 4.330002 2.188383 3.519831 2.775789 1.104734 5.571284 5.461338 5.708390 3.333899 6.393118 3.801180 4.354382 3.852147 2.547608 3.780302 3.153855 1.796546 1.789807 0.000000 4.292904 2.971383 4.083045 2.907540 2.796712 5.311412 5.937984 6.492556 5.082485 1.104453 2.173269 2.180925 3.105491 2.812386 5.402530 6.356340 6.866573 6.388834 6.887326 7.357958 4.436369 6.107460 4.946066 0.000000 5.485513 4.229694 4.095934 2.796473 3.458579 6.698126 7.189021 7.814470 6.706433 1.106206 2.171226 2.177803 4.243888 2.773906 6.624246 7.405521 8.197645 7.724945 8.025331 8.761745 6.090562 7.757960 6.598827 1.770821 0.000000 4.328174 3.873637 5.141010 4.854817 2.095677 5.758468 6.141496 6.628649 6.338182 2.192938 1.106699 2.831678 3.335699 4.227764 5.810391 6.005862 7.241834 6.641535 6.514928 7.671807 6.014798 7.415603 6.348981 3.095434 2.521796 0.000000 3.951236 2.584829 5.884986 5.000678 2.093637 5.104424 5.218081 6.296621 5.517840 2.168853 1.104268 3.506030 2.628664 4.710986 4.622381 5.254974 6.268644 6.509794 6.337596 7.216237 4.956524 6.528629 5.757325 2.480367 2.467246 1.788623 0.000000 5.329520 5.209722 2.646894 3.146649 3.402623 6.746585 7.612576 7.420637 6.934573 2.199195 2.812931 1.109164 4.582910 2.128601 7.404396 7.698326 8.646605 7.043621 7.520546 8.468571 6.697225 8.030391 6.526478 3.110136 2.566680 2.625970 3.814907 0.000000 4.137085 4.272617 2.590867 3.195829 2.775434 5.409187 6.480035 6.056286 5.401656 2.194980 2.842946 1.106771 3.591581 2.134280 6.364124 6.737944 7.429923 5.588791 6.342443 7.045745 5.251734 6.469633 4.868482 2.542200 3.104546 3.215444 3.843572 1.768741 0.000000 2.342149 3.221690 5.286833 5.603849 1.019735 3.863835 4.612862 4.430632 4.623527 3.152426 2.181372 3.252139 2.062472 4.713268 4.665023 4.501463 5.667946 4.329818 4.326005 5.518051 4.671632 5.677594 4.524511 3.568941 4.089944 2.385692 2.964743 3.358831 2.763034 0.000000 7.523636 7.318593 0.995891 2.392704 6.212486 8.609132 9.758629 9.211629 8.201584 4.510156 5.817919 3.273646 6.937979 1.971090 9.554237 10.153782 10.620175 8.563601 9.639759 10.093716 7.944724 9.146066 7.463325 4.696499 4.689820 6.020193 6.663439 3.550473 3.516577 6.248385 0.000000 1.2570113 0.2483494 0.2343200 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= 169 169 169 169 169 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6253 LenP2D= 20407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.94D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 167 167 167 167 167 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -707.524703477479 -707.493667060677 0.031036416802 -707.801678556814 -0.308011496137 -707.678152627781 0.123525929033 -707.909649762856 -0.231497135074 -707.951069547087 -0.041419784231 -707.951614348149 -0.000544801061 -707.951912518066 -0.000298169918 -707.951933361207 -0.000020843140 -707.951937229047 -0.000003867840 -707.952018013827 -0.000080784780 -707.952018221374 -0.000000207547 -707.952018219286 0.000000002088 -707.952018285014 -0.000000065728 -707.952018300564 -0.000000015550 -707.952018300775 -0.000000000211 -707.952018300826 -0.000000000051 -707.952018300822 0.000000000005 -707.952018301 18 7.052583559272e+02 -3.514237689172e+03 1.172090548123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02218979e-01 7.13510992e-01 9.24662011e-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 8 8 8 8 7 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 0.001683492 0.011625832 0.014924863 -0.004841574 -0.033879125 -0.054712163 -0.001668334 0.024837682 0.019055237 0.032859926 -0.032666712 -0.052871234 0.008090094 -0.003288686 -0.016082974 0.003667719 0.003514409 0.005205706 -0.004527181 -0.012133342 -0.004528307 -0.005581029 0.005172209 0.002110444 0.002146158 -0.001594563 -0.014047711 0.003152342 -0.006830427 -0.008499562 -0.007771626 -0.013281198 -0.000014818 -0.010445717 -0.003375061 0.004447100 0.019353568 0.014313871 0.055140857 -0.022341183 0.025172091 0.040009081 0.000450011 0.001562623 -0.001086196 -0.000230735 0.000763103 0.006514096 -0.005902146 0.004228395 -0.001592272 0.003727863 0.002543377 -0.002468147 -0.000873515 -0.003994307 0.002950481 -0.006077835 0.002076246 -0.002688810 -0.001403414 -0.000534493 0.001546185 -0.007028427 0.003016766 -0.000649484 0.002980216 0.005491326 0.003014158 -0.000902054 -0.001216659 0.002619986 -0.001379561 0.001638228 0.003831093 0.000775606 0.002149282 -0.003459136 -0.000336243 0.008199366 0.007247008 0.001362166 -0.000096694 -0.003384066 0.005682793 -0.001223641 -0.002746710 -0.005073388 0.001611611 0.002592218 0.000452007 -0.003801507 -0.002376926 0.055140857 0.014196159 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -707.966360460535 -707.966961512133 -0.000601051598 -707.966965727709 -0.000004215576 -707.967050328388 -0.000084600679 -707.967047537596 0.000002790793 -707.967051031542 -0.000003493947 -707.967051082924 -0.000000051382 -707.967051119960 -0.000000037036 -707.967051121041 -0.000000001081 -707.967051121125 -0.000000000084 -707.967051121152 -0.000000000028 -707.967051121146 0.000000000006 -707.967051121 12 7.046195492105e+02 -3.496056343669e+03 1.163521293547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812341 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0.435263 0.441735 0.464269 0.475509 0.491699 0.505024 0.522500 0.525033 0.547944 0.602578 0.611873 0.626976 0.639463 0.644172 0.663495 0.728833 0.738529 0.774924 0.804211 0.817459 0.829142 0.835982 0.850995 0.859938 0.873210 0.886290 0.909208 0.923265 0.951380 0.958975 0.975231 0.978921 1.003108 1.033686 1.053951 1.069328 1.081498 1.112905 1.123076 1.132049 1.140560 1.167244 1.180148 1.194037 1.210286 1.236686 1.253630 1.274939 1.351765 1.394409 1.448799 1.560681 1.675148 1.699716 1.783808 22.363021 22.377178 22.490273 22.525069 22.611845 22.628936 22.633406 22.646288 22.655692 31.490668 41.449946 41.519347 41.550511 41.563540 29.116219 29.116065 29.117201 29.117520 22.045790 15.958056 15.959649 15.962950 15.959174 15.956009 15.957632 15.955614 15.955770 15.955818 2.511068 2.399361 2.858334 2.735086 2.019800 1.468432 1.542598 1.612156 1.361753 1.345567 1.708664 1.773388 1.578198 1.605986 1.363824 1.439999 1.355901 1.506247 2.134580 1.319610 1.393311 1.419247 1.264203 1.527438 1.511147 1.604201 1.519072 1.248358 1.596959 1.605770 1.104332 1.321132 1.225003 1.361661 1.391364 1.905541 2.401785 2.320181 2.425259 2.208160 2.181633 2.265677 2.364534 1.572343 2.011390 1.642686 1.154674 1.280526 1.045791 1.361814 1.208572 1.178124 1.388294 1.383774 2.040515 1.514132 1.527449 1.091684 1.011504 1.316045 0.877626 1.060874 1.417663 1.505537 1.754003 1.263187 1.357541 1.501569 1.464602 1.527160 1.469491 1.214087 2.126726 1.699338 1.307697 1.344846 1.294915 1.421646 1.614586 2.051105 1.347781 1.413706 2.368885 1.715116 1.047766 2.387687 2.302121 1.971354 2.374704 1.707086 2.074204 2.374103 2.386701 1.899658 1.979940 3.429612 2.677704 1.881659 2.380027 2.168673 2.551489 2.618759 2.310735 2.500785 2.411469 2.135834 2.565032 2.500954 2.890011 2.615349 2.725112 2.863489 2.749465 2.788465 2.991714 2.807791 2.851918 2.910784 2.971484 3.140289 3.005477 2.859817 2.988887 2.707448 2.736672 2.713809 2.623363 2.581676 2.672932 2.698706 2.647846 2.625228 2.758134 2.640234 2.782244 2.948055 2.965345 2.556684 2.818766 3.052840 3.061394 3.496078 4.826114 5.175687 5.133846 5.345830 57.399543 57.401727 57.417463 57.409690 57.395010 57.398707 57.368873 57.396641 57.375879 80.073728 105.854749 105.843135 105.842692 105.846446 7.046195492105D+02 PT3765.700S 2018-04-17T02:02:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N 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 -0.318373 -0.265775 -0.422154 -0.201178 -0.371619 0.368635 -0.744557 -0.726720 -0.738635 -0.367093 -0.431203 -0.479027 0.308665 0.178025 0.268932 0.225977 0.219091 0.229517 0.230130 0.207553 0.273683 0.215505 0.221969 0.236726 0.236001 0.214501 0.256601 0.242912 0.248856 0.306990 0.376065 0.00000 -10.04153 -10.03706 -9.97021 -9.94071 -9.92222 -9.90222 -9.88701 -9.88086 -9.88071 -1.01850 -0.99195 -0.93890 -0.91486 -0.84772 -0.73832 -0.72463 -0.66339 -0.62332 -0.62085 -0.59255 -0.55357 -0.52289 -0.51739 -0.45598 -0.45345 -0.44118 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1.27494 1.35176 1.39441 1.44880 1.56068 1.67515 1.69972 1.78381 22.36302 22.37718 22.49027 22.52507 22.61184 22.62894 22.63341 22.64629 22.65569 31.49067 41.44995 41.51935 41.55051 41.56354 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81234 -18.78612 -18.77074 -18.73622 -14.02550 -10.04153 -10.03706 -9.97021 -9.94071 -9.92222 -9.90222 -9.88701 -9.88086 -9.88071 -1.01850 -0.99195 -0.93890 -0.91486 -0.84772 -0.73832 -0.72463 -0.66339 -0.62332 -0.62085 -0.59255 -0.55357 -0.52289 -0.51739 -0.45598 -0.45345 -0.44118 -0.42238 -0.41390 -0.40723 -0.40065 -0.39077 -0.38534 -0.37575 -0.36036 -0.35365 -0.35260 -0.34074 -0.33767 -0.32636 -0.31874 -0.31657 -0.30678 -0.30253 -0.30154 -0.28669 -0.27887 -0.23961 -0.23666 -0.21760 -0.21432 -0.05399 -0.00159 0.03587 0.04872 0.06306 0.08715 0.09364 0.09940 0.11168 0.12282 0.12528 0.12671 0.12782 0.14166 0.15075 0.15621 0.16328 0.16447 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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 O O O O N 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 -0.337607 -0.302295 -0.419577 -0.228523 -0.385902 0.340170 -0.710477 -0.703733 -0.710609 -0.359659 -0.413072 -0.472974 0.324749 0.182868 0.270472 0.217854 0.207961 0.226111 0.226298 0.204386 0.270861 0.208403 0.217092 0.253657 0.225608 0.209898 0.258626 0.239948 0.263015 0.319407 0.377043 0.00000 -2.08895931e-01 4.87859906e-01 1.27117127e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5310 1.2400 3.2310 3.5013 -77.8718 -81.7219 -88.6554 -0.6532 6.5846 -6.3117 4.8779 1.0278 -5.9057 -0.6532 6.5846 -6.3117 2.1678 3.6352 17.3428 29.5078 42.6435 21.0291 -6.6716 -2.1976 -0.4936 -6.3170 -4493.3840 -752.5416 -443.7822 246.2245 122.5441 76.5645 -2.1176 3.0161 -0.6638 -821.1047 -973.0975 -214.9271 -57.8944 -29.2104 -2.9950 0 -707.9670511 3.272E-9 1.678E-5 3.6266074,0.7641496,-4.3907569,-0.4856267,4.8954619,-4.6926274 C01 [X(C9H17N1O4)] -0.2088959 0.4878599 1.2711713 @ 0.000006126 -0.000035169 0.000030976 -0.000008301 -0.000019592 -0.000052134 -0.000000375 -0.000014071 -0.000007209 -0.000002827 -0.000001286 0.000002572 -0.000041253 -0.000035579 -0.000033465 -0.000015341 0.000049988 -0.000050559 -0.000017267 -0.000020395 -0.000000653 0.000016821 0.000000540 0.000000828 0.000013971 -0.000014492 0.000013093 -0.000002997 0.000011163 -0.000016832 0.000001889 0.000017890 0.000024046 0.000010720 0.000001211 -0.000008113 0.000022193 0.000023630 0.000068523 0.000006125 -0.000003468 0.000004498 0.000003016 0.000004446 0.000008105 -0.000001036 0.000007753 0.000000597 0.000005229 0.000004667 0.000001752 -0.000004847 0.000008977 -0.000000718 0.000005464 0.000004132 -0.000001734 0.000002024 -0.000002072 0.000001118 -0.000005020 0.000002744 -0.000002579 0.000001132 0.000003217 -0.000000066 -0.000000692 0.000001547 -0.000007055 0.000000795 0.000004303 -0.000001629 -0.000000114 0.000001757 0.000012497 -0.000009566 -0.000005565 0.000012590 -0.000013672 0.000008420 0.000005227 -0.000001513 -0.000002914 0.000005602 0.000003282 -0.000004089 -0.000006045 0.000027092 0.000009678 0.000002915 -0.000001057 -0.000007370 -0.000006147 186.10059999999993 AuxInfo=1/0/N:7,8,9,10,12,11,14,13,6,5,3,4,2,1/E:(1,2,3)/CRV:7.3,8.3,12.1,13.1/rA:31OO1OO1NCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;;s5s10;s10;s1s2s5;s3s4s12;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000294894 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.10059999999993 0 1 AuxInfo=1/0/N:7,8,9,10,12,11,14,13,6,5,3,4,2,1/E:(1,2,3)/CRV:7.3,8.3,12.1,13.1/rA:31OO1OO1NCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;;s5s10;s10;s1s2s5;s3s4s12;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7405.inp" -scrdir="/scratch/" chk=000294894-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 000294894 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 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| 0.000114 0.000033 0.020874 0.007161 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.416370e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 919.9484147672 174 404 174 55 55 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 31 31 31 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 0 186.10059999999993 AuxInfo=1/0/N:7,8,9,10,12,11,14,13,6,5,3,4,2,1/E:(1,2,3)/CRV:7.3,8.3,12.1,13.1/rA:31OO1OO1NCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;;s5s10;s10;s1s2s5;s3s4s12;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.382458 0.000000 6.666848 6.583573 0.000000 6.746398 5.835680 2.321846 0.000000 2.263598 2.341831 5.305857 5.195569 0.000000 1.521850 2.936219 7.824474 7.799972 3.702264 0.000000 2.501543 3.084439 8.963959 8.672744 4.296196 1.541978 0.000000 2.376864 4.385622 8.404546 8.754687 4.602045 1.538799 2.546686 0.000000 2.501109 3.086232 7.544864 7.363584 4.299497 1.542273 2.564729 2.546571 0.000000 4.471545 3.471931 3.782003 2.909789 2.529418 5.707910 6.329208 6.768405 5.730873 0.000000 3.665944 2.873502 4.973427 4.441810 1.471968 5.006441 5.419355 6.035285 5.420132 1.546287 0.000000 4.834463 4.504067 2.406721 2.482322 3.071773 6.140688 7.047371 6.933651 6.132793 1.539086 2.566843 0.000000 1.404578 1.260834 6.104112 5.796232 1.381957 2.536407 3.070719 3.724653 3.071263 3.310045 2.488113 4.016279 0.000000 6.052929 5.550614 1.406696 1.249547 4.491410 7.217750 8.196403 8.021493 6.937217 2.547944 3.923829 1.516009 5.248868 0.000000 2.807876 2.440083 8.795149 8.228523 4.122320 2.191107 1.101307 3.506628 2.795530 5.866920 5.007054 6.784422 2.843807 7.886267 0.000000 2.710573 3.564238 9.299139 9.112706 4.319117 2.187844 1.104640 2.778674 3.519525 6.573971 5.454036 7.278805 3.327922 8.552566 1.796421 0.000000 3.458821 4.017289 9.859269 9.560580 5.373608 2.176161 1.105579 2.801968 2.842809 7.337845 6.496041 8.037942 4.113715 9.120893 1.794421 1.790123 0.000000 2.600953 4.742046 7.779952 8.363772 4.633074 2.186640 3.506757 1.103726 2.776503 6.636477 6.074846 6.564075 3.946173 7.558640 4.351368 3.780882 3.821386 0.000000 2.604038 4.742669 8.771924 9.201365 4.634399 2.186666 2.774610 1.103747 3.506913 7.008908 6.077645 7.180164 3.948347 8.396051 3.784135 2.548641 3.130128 1.791297 0.000000 3.369915 5.111005 9.328560 9.626734 5.628458 2.178327 2.820871 1.104690 2.818329 7.725489 7.031674 7.929085 4.636256 8.950164 3.830108 3.162096 2.624223 1.793461 1.793438 0.000000 2.805065 2.440345 7.331521 6.823565 4.121892 2.191715 2.798596 3.506722 1.101343 5.208408 5.003957 5.819301 2.841283 6.556679 2.577528 3.801673 3.183219 3.784031 4.351828 3.829780 0.000000 3.458983 4.015838 8.532187 8.337085 5.375929 2.176708 2.840347 2.805080 1.105599 6.804820 6.495519 7.214070 4.112990 7.957727 3.174704 3.851783 2.671727 3.138041 3.822781 2.624881 1.794118 0.000000 2.712968 3.572281 6.839113 6.891007 4.330002 2.188383 3.519830 2.775789 1.104734 5.571283 5.461337 5.708389 3.333899 6.393117 3.801180 4.354382 3.852147 2.547608 3.780303 3.153854 1.796547 1.789807 0.000000 4.292904 2.971383 4.083045 2.907540 2.796713 5.311412 5.937984 6.492557 5.082486 1.104453 2.173268 2.180925 3.105491 2.812386 5.402530 6.356340 6.866573 6.388834 6.887326 7.357958 4.436370 6.107460 4.946066 0.000000 5.485513 4.229693 4.095934 2.796473 3.458579 6.698126 7.189020 7.814471 6.706433 1.106206 2.171226 2.177803 4.243887 2.773906 6.624246 7.405522 8.197644 7.724945 8.025331 8.761744 6.090562 7.757959 6.598826 1.770820 0.000000 4.328174 3.873637 5.141010 4.854817 2.095677 5.758468 6.141495 6.628650 6.338183 2.192938 1.106700 2.831678 3.335699 4.227765 5.810391 6.005863 7.241834 6.641535 6.514929 7.671807 6.014798 7.415603 6.348981 3.095434 2.521796 0.000000 3.951237 2.584829 5.884987 5.000679 2.093637 5.104423 5.218081 6.296622 5.517840 2.168854 1.104268 3.506031 2.628664 4.710986 4.622381 5.254974 6.268644 6.509794 6.337596 7.216236 4.956524 6.528629 5.757325 2.480367 2.467247 1.788623 0.000000 5.329520 5.209722 2.646894 3.146649 3.402623 6.746585 7.612576 7.420637 6.934574 2.199195 2.812931 1.109164 4.582909 2.128601 7.404396 7.698327 8.646605 7.043621 7.520546 8.468571 6.697225 8.030390 6.526477 3.110135 2.566679 2.625970 3.814907 0.000000 4.137085 4.272617 2.590866 3.195829 2.775434 5.409187 6.480036 6.056287 5.401657 2.194981 2.842946 1.106771 3.591581 2.134279 6.364124 6.737945 7.429924 5.588791 6.342443 7.045745 5.251735 6.469633 4.868482 2.542200 3.104546 3.215444 3.843573 1.768741 0.000000 2.342149 3.221691 5.286833 5.603850 1.019735 3.863834 4.612861 4.430632 4.623527 3.152426 2.181372 3.252139 2.062471 4.713268 4.665023 4.501463 5.667946 4.329817 4.326005 5.518051 4.671632 5.677593 4.524510 3.568942 4.089944 2.385693 2.964744 3.358832 2.763034 0.000000 7.523636 7.318594 0.995891 2.392704 6.212486 8.609132 9.758629 9.211630 8.201585 4.510156 5.817919 3.273646 6.937979 1.971090 9.554237 10.153783 10.620175 8.563601 9.639759 10.093716 7.944724 9.146066 7.463325 4.696499 4.689820 6.020193 6.663440 3.550473 3.516577 6.248385 0.000000 C9H17NO4 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 0 186.10059999999993 AuxInfo=1/0/N:7,8,9,10,12,11,14,13,6,5,3,4,2,1/E:(1,2,3)/CRV:7.3,8.3,12.1,13.1/rA:31OO1OO1NCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s6;;s5s10;s10;s1s2s5;s3s4s12;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2570111 0.2483494 0.2343200 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= 7021 NPrTT= 35325 LenC2= 6253 LenP2D= 20407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.94D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 167 167 167 168 168 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -707.533083509516 -707.412450011391 0.120633498125 -707.773854476167 -0.361404464776 -707.618301687073 0.155552789094 -707.937008289381 -0.318706602307 -707.964930792410 -0.027922503029 -707.966413086893 -0.001482294482 -707.966879764788 -0.000466677895 -707.966921332594 -0.000041567807 -707.966926885885 -0.000005553291 -707.967034391735 -0.000107505851 -707.967034518616 -0.000000126880 -707.967034546259 -0.000000027643 -707.967034592060 -0.000000045801 -707.967034612130 -0.000000020070 -707.967034612409 -0.000000000279 -707.967034612434 -0.000000000024 -707.967034612461 -0.000000000028 -707.967034612 18 7.046196276248e+02 -3.496056451476e+03 1.163521374472e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 939524096 MDV= 823504352 LenX= 823504352 LenY= 823473635 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= 15225 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596637. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.82D-15 1.04D-09 XBig12= 1.31D+02 3.87D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.82D-15 1.04D-09 XBig12= 2.04D+01 1.24D+00. 93 vectors produced by pass 2 Test12= 6.82D-15 1.04D-09 XBig12= 6.82D-02 3.37D-02. 93 vectors produced by pass 3 Test12= 6.82D-15 1.04D-09 XBig12= 1.77D-05 5.26D-04. 49 vectors produced by pass 4 Test12= 6.82D-15 1.04D-09 XBig12= 2.04D-09 4.94D-06. 3 vectors produced by pass 5 Test12= 6.82D-15 1.04D-09 XBig12= 1.54D-13 5.67D-08. 1 vectors produced by pass 6 Test12= 6.82D-15 1.04D-09 XBig12= 1.09D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 4.32D-15 Solved reduced A of dimension 425 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.470 4.340 107.826 0.890 -4.286 106.656 186.453 10.386 169.174 1.921 -25.623 210.335 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1375.400S 2018-04-17T02:08:10.000+02:00 -18.81234 -18.78611 -18.77074 -18.73621 -14.02549 -10.04153 -10.03706 -9.97021 -9.94071 -9.92223 -9.90222 -9.88701 -9.88086 -9.88071 -1.01850 -0.99194 -0.93890 -0.91486 -0.84772 -0.73832 -0.72463 -0.66339 -0.62332 -0.62085 -0.59255 -0.55357 -0.52289 -0.51738 -0.45598 -0.45344 -0.44118 -0.42238 -0.41390 -0.40723 -0.40065 -0.39077 -0.38534 -0.37575 -0.36036 -0.35365 -0.35260 -0.34074 -0.33767 -0.32636 -0.31874 -0.31657 -0.30678 -0.30253 -0.30154 -0.28669 -0.27887 -0.23961 -0.23666 -0.21759 -0.21432 -0.05399 -0.00158 0.03587 0.04873 0.06306 0.08715 0.09364 0.09940 0.11168 0.12282 0.12528 0.12672 0.12783 0.14166 0.15075 0.15621 0.16328 0.16447 0.16863 0.17397 0.17652 0.18019 0.19212 0.19703 0.20596 0.20915 0.21481 0.22323 0.23304 0.24395 0.26299 0.26932 0.27347 0.28059 0.28209 0.28998 0.29604 0.30893 0.31855 0.32123 0.34113 0.35110 0.36915 0.37353 0.37699 0.37854 0.38579 0.39053 0.39831 0.41137 0.43526 0.44173 0.46428 0.47551 0.49170 0.50503 0.52251 0.52505 0.54796 0.60258 0.61188 0.62698 0.63947 0.64418 0.66350 0.72883 0.73854 0.77492 0.80420 0.81745 0.82914 0.83599 0.85100 0.85994 0.87321 0.88629 0.90921 0.92326 0.95139 0.95897 0.97522 0.97892 1.00311 1.03368 1.05395 1.06933 1.08150 1.11291 1.12307 1.13205 1.14056 1.16724 1.18015 1.19404 1.21029 1.23669 1.25363 1.27494 1.35177 1.39441 1.44882 1.56067 1.67515 1.69972 1.78380 22.36302 22.37718 22.49027 22.52507 22.61185 22.62894 22.63341 22.64629 22.65569 31.49068 41.44995 41.51935 41.55051 41.56354 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 O O O O N 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 -0.337594 -0.302308 -0.419583 -0.228526 -0.385914 0.340116 -0.710407 -0.703714 -0.710619 -0.359679 -0.413026 -0.472994 0.324778 0.182871 0.270464 0.217839 0.207949 0.226109 0.226297 0.204380 0.270874 0.208404 0.217089 0.253668 0.225618 0.209878 0.258612 0.239956 0.263017 0.319399 0.377046 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 O O O O N C C C C C C C C C -0.337594 -0.302308 -0.042537 -0.228526 -0.066515 0.340116 -0.014155 -0.046928 -0.014251 0.119607 0.055464 0.029979 0.324778 0.182871 0.00000 2.07483411e-01 4.48736788e-01 -1.28577266e+00 1.40470090e+02 4.33968577e+00 1.07826057e+02 8.89950134e-01 -4.28590466e+00 1.06656417e+02 -1.6648 -0.0007 -0.0005 -0.0001 3.9446 13.6278 15.5885 20.0369 31.9818 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5387 19.2520 31.9016 59.8411 84.9278 104.4203 122.4527 138.3621 181.1963 190.2470 225.8477 243.6225 255.8361 276.3471 304.0968 330.6735 343.0706 409.1853 425.1305 433.4011 452.6910 503.6625 510.7545 531.4535 589.7934 639.8604 670.0377 706.0060 730.9991 763.7237 814.0221 848.5440 881.4572 915.4231 916.1337 922.9087 954.6099 975.1514 1030.9085 1033.2907 1040.7341 1083.2655 1107.1198 1120.8322 1163.4843 1170.5760 1213.5803 1238.1088 1256.8181 1269.1569 1274.5587 1281.0820 1327.1456 1364.0044 1373.6930 1375.5987 1379.9264 1397.8183 1441.6835 1445.4588 1448.5720 1466.9881 1467.8506 1469.4900 1470.6907 1475.5212 1481.3809 1504.4245 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