Gaussian 09 GINC-KIMIK2064 CBGUSER 000105742 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.1298999999999 0 1 AuxInfo=1/0/N:14,7,8,13,11,5,6,12,10,15,9,3,4,1,2/E:(2,3)(6,7)(14,15)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:29O1O1NNCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s5;s6s7;s3;s9;s9;s10;s11;s10;s4s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4052.inp" -scrdir="/scratch/" chk=000105742.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000105742 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 4 4 5 6 9 15 7 16 17 8 18 19 8 20 21 22 23 10 11 12 14 13 24 15 25 15 26 27 28 29 1.2548 1.2548 1.4608 1.4609 1.3784 1.4201 1.527 1.0957 1.0949 1.5269 1.0926 1.0949 1.5188 1.0934 1.0968 1.0936 1.0968 1.4253 1.4238 1.395 1.4942 1.395 1.0889 1.3949 1.0877 1.3949 1.0869 1.0965 1.0947 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 1 1 2 3 3 3 7 7 16 3 3 3 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 3 3 10 9 9 12 9 9 13 10 10 15 11 11 15 10 10 10 27 27 28 4 4 12 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 6 9 9 2 15 15 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 10 11 11 12 14 14 13 24 24 15 25 25 15 26 26 27 28 29 28 29 29 12 13 13 111.6629 124.1733 124.1636 122.0375 118.9792 118.9833 103.8032 110.1028 112.0902 110.621 111.0682 109.0842 103.7934 111.8417 112.1041 108.7971 111.085 109.1036 103.1268 112.5093 109.9835 113.0066 109.8772 108.2636 103.1335 112.585 109.9854 112.973 109.8751 108.2179 122.7711 121.2394 115.9895 121.9871 119.1222 118.8907 122.0244 119.3489 118.6262 120.001 118.8767 121.1221 120.0008 117.9739 122.0253 110.8796 111.8463 110.5317 105.7064 107.2318 110.4458 120.0231 119.9796 119.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 1 1 2 2 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 3 3 11 11 3 3 10 10 9 9 14 14 9 9 9 12 12 12 9 9 24 24 10 10 25 25 11 11 26 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 7 16 17 7 16 17 8 18 19 8 18 19 10 11 10 11 12 13 12 13 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 12 14 12 14 13 24 13 24 15 25 15 25 27 28 29 27 28 29 15 26 15 26 4 13 4 13 4 12 4 12 11.8769 -106.5545 131.8245 -168.0017 73.5669 -48.0541 11.9329 -105.1864 131.9018 -168.1884 74.6922 -48.2195 120.0289 -59.9927 -59.8347 120.1436 179.987 -0.0057 -0.0208 179.9865 -30.8872 -152.9641 86.2613 87.1864 -34.8906 -155.6652 -151.5267 86.3964 -34.3782 -30.9219 -153.0031 86.2285 88.3028 -33.7784 -154.5468 -151.5807 86.3381 -34.4303 38.223 160.0429 -79.0052 159.965 -78.2151 42.7368 -79.0005 42.8194 163.7712 179.9702 0.0012 -0.0092 -179.9782 -179.9609 -0.211 0.0188 179.7687 0.0025 -179.8294 179.9716 0.1396 -159.903 -42.1876 81.3184 20.1271 137.8424 -98.6515 -0.0218 179.9341 -179.7734 0.1825 -179.9974 -0.0047 -0.1693 179.8234 -179.9932 0.0141 0.0528 -179.9399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6415 LenP2D= 21758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.93D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00670 0.00753 0.00955 0.01426 0.01458 0.01655 0.01906 0.01943 0.02029 0.02145 0.02156 0.02192 0.02222 0.02595 0.02748 0.03181 0.04764 0.04986 0.05296 0.05724 0.06036 0.06327 0.06373 0.06754 0.06897 0.07023 0.07384 0.08368 0.08451 0.09024 0.09806 0.10118 0.11308 0.14464 0.15906 0.15996 0.16079 0.16097 0.16140 0.20770 0.21681 0.21830 0.22898 0.23552 0.23914 0.24972 0.25009 0.25167 0.25553 0.27948 0.29139 0.29533 0.33302 0.34003 0.34050 0.34058 0.34154 0.34186 0.34269 0.34294 0.34381 0.34416 0.34451 0.34837 0.35047 0.35100 0.35202 0.35896 0.36084 0.39245 0.40179 0.41231 0.43852 0.45794 0.46248 0.47354 0.49488 0.63420 0.80082 0.81581 RFO step: Lambda=-1.38712937D-07. 1 2 0.00097365 0.00000052 0.00000124 0.00000118 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 A54 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 2.45494 2.45529 2.81253 2.82672 2.63695 2.76078 2.91256 2.10176 2.08819 2.92600 2.08860 2.08807 2.92540 2.08351 2.08853 2.08372 2.08895 2.73945 2.71623 2.65653 2.87748 2.64237 2.06428 2.67387 2.06754 2.66878 2.06568 2.08362 2.08937 2.08685 1.93011 2.11844 2.19002 2.15229 2.06483 2.06606 1.81041 1.94236 1.92916 1.92224 1.97533 1.88481 1.81950 1.94335 1.92944 1.92953 1.95338 1.88901 1.78665 1.95737 1.92596 1.97336 1.92882 1.89070 1.80341 1.95332 1.92585 1.97563 1.91882 1.88633 2.14813 2.07166 2.06297 2.06987 2.15332 2.05596 2.13115 2.08718 2.06449 2.12355 2.09753 2.06157 2.07423 2.12313 2.08571 1.91453 1.93839 1.98313 1.87556 1.87019 1.87774 2.08851 2.09275 2.10162 0.32895 -1.73741 2.45146 -3.11285 1.10397 -0.99034 0.10028 -1.98050 2.20224 -2.72608 1.47632 -0.62412 2.94331 -0.16673 -0.54515 2.62799 -3.10752 0.00757 0.03610 -3.13199 -0.62067 -2.74101 1.43257 1.45953 -0.66081 -2.77041 -2.71201 1.45083 -0.65877 -0.48696 -2.61826 1.56367 1.60318 -0.52813 -2.62938 -2.57279 1.57910 -0.52216 0.68475 2.80103 -1.37080 2.79408 -1.37282 0.73853 -1.36646 0.74982 2.86117 3.09467 -0.14548 -0.07833 2.96471 -3.10436 0.00758 0.06723 -3.10401 0.03298 3.13892 -3.01559 0.09035 -2.92139 -0.85066 1.26914 0.12238 2.19311 -1.97028 -0.00763 3.11813 -3.11994 0.00581 -3.14040 0.02783 0.03614 -3.07881 3.12759 -0.04071 0.00149 3.11637 -0.00011 -0.00014 -0.00005 -0.00009 0.00000 0.00003 -0.00002 0.00002 -0.00002 -0.00003 0.00002 -0.00003 0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00006 -0.00002 0.00005 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00006 -0.00006 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00005 -0.00009 -0.00001 0.00001 -0.00005 0.00000 0.00000 -0.00007 0.00004 -0.00001 0.00002 -0.00001 -0.00004 -0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00002 0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00002 -0.00004 0.00001 -0.00005 0.00006 -0.00005 0.00004 -0.00005 0.00001 0.00002 -0.00007 -0.00016 0.00010 0.00006 0.00001 0.00004 -0.00001 -0.00020 0.00015 0.00008 -0.00006 0.00003 -0.00001 -0.00005 0.00005 -0.00002 0.00000 0.00002 0.00005 -0.00003 0.00000 0.00002 -0.00003 -0.00001 0.00002 -0.00010 0.00009 -0.00005 0.00010 -0.00003 -0.00003 -0.00006 0.00009 -0.00001 0.00008 -0.00006 -0.00004 0.00012 -0.00008 0.00002 -0.00004 0.00013 0.00003 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-0.00025 -0.00028 -0.00019 -0.00031 -0.00034 0.00050 0.00037 0.00044 0.00054 0.00041 0.00048 0.00034 0.00020 0.00027 -0.00028 -0.00019 -0.00031 -0.00020 -0.00011 -0.00023 -0.00014 -0.00005 -0.00017 -0.00022 0.00040 0.00069 0.00131 0.00004 -0.00013 -0.00083 -0.00100 -0.00012 0.00025 -0.00073 -0.00036 -0.00162 -0.00174 -0.00162 -0.00100 -0.00112 -0.00100 0.00036 0.00032 0.00054 0.00050 -0.00010 -0.00036 -0.00046 -0.00073 -0.00002 0.00024 0.00001 0.00028 2.45484 2.45515 2.81239 2.82642 2.63701 2.76086 2.91251 2.10181 2.08813 2.92596 2.08865 2.08802 2.92546 2.08349 2.08848 2.08368 2.08895 2.73932 2.71620 2.65664 2.87746 2.64236 2.06427 2.67378 2.06751 2.66877 2.06567 2.08362 2.08937 2.08681 1.93020 2.11856 2.19015 2.15230 2.06484 2.06605 1.81036 1.94230 1.92938 1.92231 1.97512 1.88483 1.81957 1.94335 1.92965 1.92953 1.95314 1.88897 1.78665 1.95740 1.92588 1.97346 1.92872 1.89075 1.80345 1.95334 1.92588 1.97571 1.91874 1.88625 2.14817 2.07157 2.06306 2.06985 2.15364 2.05572 2.13118 2.08705 2.06459 2.12350 2.09760 2.06157 2.07413 2.12333 2.08562 1.91450 1.93853 1.98319 1.87541 1.87017 1.87772 2.08850 2.09264 2.10175 0.32938 -1.73701 2.45173 -3.11126 1.10554 -0.98891 0.09970 -1.98112 2.20152 -2.72788 1.47449 -0.62605 2.94284 -0.16812 -0.54429 2.62794 -3.10750 0.00785 0.03591 -3.13192 -0.62074 -2.74120 1.43236 1.45940 -0.66106 -2.77069 -2.71220 1.45052 -0.65911 -0.48645 -2.61789 1.56411 1.60372 -0.52771 -2.62890 -2.57245 1.57930 -0.52188 0.68446 2.80084 -1.37111 2.79387 -1.37293 0.73830 -1.36661 0.74977 2.86100 3.09445 -0.14508 -0.07763 2.96602 -3.10432 0.00745 0.06641 -3.10501 0.03286 3.13917 -3.01632 0.08998 -2.92302 -0.85241 1.26752 0.12138 2.19199 -1.97128 -0.00727 3.11845 -3.11940 0.00631 -3.14050 0.02747 0.03568 -3.07954 3.12757 -0.04047 0.00150 3.11665 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000022 0.003902 0.000974 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.053660e-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 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 4 4 5 6 9 15 7 16 17 8 18 19 8 20 21 22 23 10 11 12 14 13 24 15 25 15 26 27 28 29 1.2991 1.2993 1.4883 1.4958 1.3954 1.4609 1.5413 1.1122 1.105 1.5484 1.1052 1.105 1.5481 1.1025 1.1052 1.1027 1.1054 1.4497 1.4374 1.4058 1.5227 1.3983 1.0924 1.415 1.0941 1.4123 1.0931 1.1026 1.1056 1.1043 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 5 5 6 1 1 2 3 3 3 7 7 16 3 3 3 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 3 3 10 9 9 12 9 9 13 10 10 15 11 11 15 10 10 10 27 27 28 4 4 12 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 6 9 9 2 15 15 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 10 11 11 12 14 14 13 24 24 15 25 25 15 26 26 27 28 29 28 29 29 12 13 13 110.587 121.3777 125.4787 123.3172 118.3062 118.3765 103.7286 111.2891 110.5325 110.1361 113.178 107.9918 104.2498 111.3456 110.5487 110.5539 111.9202 108.2323 102.3677 112.1489 110.3493 113.0653 110.513 108.3293 103.3276 111.9169 110.3429 113.1953 109.9406 108.079 123.0789 118.6976 118.1997 118.5951 123.3762 117.798 122.1056 119.5869 118.2864 121.6707 120.1795 118.1194 118.8447 121.6466 119.5025 109.6946 111.0614 113.6247 107.4615 107.1541 107.5867 119.6629 119.9055 120.414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 1 1 2 2 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 3 3 11 11 3 3 10 10 9 9 14 14 9 9 9 12 12 12 9 9 24 24 10 10 25 25 11 11 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 7 16 17 7 16 17 8 18 19 8 18 19 10 11 10 11 12 13 12 13 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 12 14 12 14 13 24 13 24 15 25 15 25 27 28 29 27 28 29 15 26 15 26 4 13 4 13 4 12 4 18.8474 -99.5462 140.4583 -178.3534 63.2531 -56.7424 5.7455 -113.4743 126.1789 -156.1931 84.5871 -35.7597 168.6391 -9.5529 -31.235 150.573 -178.0476 0.4337 2.0687 -179.45 -35.5619 -157.0486 82.0805 83.625 -37.8617 -158.7326 -155.3869 83.1264 -37.7445 -27.9006 -150.0152 89.5919 91.8553 -30.2594 -150.6523 -147.4099 90.4755 -29.9174 39.233 160.4874 -78.5413 160.0889 -78.6568 42.3146 -78.2926 42.9617 163.9331 177.3117 -8.3352 -4.4877 169.8653 -177.8667 0.4346 3.8522 -177.8465 1.8897 179.8467 -172.7804 5.1766 -167.3835 -48.7394 72.7163 7.0117 125.6557 -112.8886 -0.4371 178.6555 -178.7596 0.333 -179.9318 1.5947 2.0707 -176.4028 179.1975 -2.3327 0.0851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 AuxInfo=1/0/N:14,7,8,13,11,5,6,12,10,15,9,3,4,1,2/E:(2,3)(6,7)(14,15)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:29O1O1NNCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s5;s6s7;s3;s9;s9;s10;s11;s10;s4s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195328 0.000000 6.345607 6.353072 0.000000 1.254782 1.254799 5.645769 0.000000 7.157826 7.350715 1.460771 6.573175 0.000000 7.351487 7.178135 1.460877 6.583175 2.417340 0.000000 8.565798 8.599979 2.351563 7.907114 1.526967 2.385809 0.000000 8.588494 8.579953 2.351411 7.908360 2.385773 1.526872 1.518836 0.000000 4.997036 4.997978 1.378370 4.267495 2.509123 2.509105 3.682936 3.683059 0.000000 4.721668 4.122429 2.461313 3.714589 3.628980 3.203698 4.620581 4.577046 1.425271 0.000000 4.121481 4.721722 2.441841 3.714255 3.177822 3.612157 4.551506 4.596213 1.423774 2.415989 0.000000 3.570095 2.728233 3.735717 2.438136 4.830546 4.524561 5.954213 5.921015 2.466521 1.394963 2.789803 0.000000 2.727264 3.569806 3.722914 2.437623 4.501510 4.822368 5.900793 5.935817 2.465653 2.789796 1.394963 2.416012 0.000000 6.042375 5.046567 2.902249 4.925900 3.996702 3.142050 4.560218 4.466753 2.517338 1.494219 3.793560 2.488515 4.283831 0.000000 2.306002 2.306064 4.225724 1.420059 5.184715 5.193041 6.495192 6.496224 2.847437 2.416098 2.416116 1.394893 1.394917 3.775193 0.000000 7.115218 7.630073 2.105833 6.711886 1.095661 3.057195 2.170378 2.861489 2.918155 4.238155 3.100986 5.291798 4.433686 4.866852 5.371313 0.000000 7.085743 7.190329 2.129712 6.474773 1.094917 3.244466 2.175431 3.319831 2.790773 3.667837 3.437528 4.765515 4.590694 3.993903 5.149835 1.784318 0.000000 7.684336 7.193312 2.125034 6.776628 3.063485 1.092648 2.848417 2.144843 2.948858 3.171885 4.255872 4.508804 5.327342 2.605004 5.430413 3.909162 3.646010 0.000000 7.188250 7.100427 2.129986 6.480804 3.245017 1.094934 3.320198 2.175571 2.791834 3.457797 3.653807 4.608384 4.757134 3.577218 5.155049 3.634605 4.144677 1.782093 0.000000 9.319832 9.511538 3.293633 8.751131 2.192128 3.360651 1.093377 2.190988 4.586437 5.625917 5.262237 6.921511 6.629321 5.637715 7.352268 2.410011 2.721409 3.890081 4.177796 0.000000 8.936456 8.728094 2.819217 8.166019 2.163143 2.775111 1.096763 2.154649 4.047187 4.696161 5.110405 6.049538 6.376498 4.327789 6.774940 3.045241 2.374190 2.815800 3.829639 1.774818 0.000000 9.508393 9.345184 3.294377 8.761454 3.360797 2.193112 2.190721 1.093561 4.587163 5.291975 5.604278 6.657223 6.908048 4.911083 7.360498 3.906531 4.177551 2.374506 2.722244 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0.05597 0.40794 -0.11856 0.27912 0.17743 -0.54418 -0.10303 -0.00792 -0.47569 -0.07530 -0.17119 -0.57224 0.19851 0.00607 -0.05079 -0.24880 -0.10654 -0.17197 0.40783 -0.13747 -0.08821 0.10838 -0.16946 0.22351 0.19055 -0.06681 0.09948 0.38557 0.06554 -0.30008 0.33559 0.83568 0.34942 0.59328 -0.24572 0.42025 0.09931 0.22491 -0.08541 -0.17453 0.04581 -0.06691 0.09765 -0.27652 -0.05771 -0.17601 -0.28315 -0.48634 0.05335 0.00359 0.14478 -0.19521 -0.56404 -0.17731 -0.60699 -0.51592 0.10454 0.76897 0.40617 0.22172 -0.77849 0.00959 0.95208 -0.80302 0.75103 -0.71118 -0.42594 -1.23708 -0.54233 1.15523 -0.10246 -1.06465 0.97748 -0.40929 -0.02247 0.57237 -0.37693 0.36414 0.12453 -0.19039 0.29159 -0.17714 -0.06250 -0.04141 0.03942 -0.01029 -0.02142 -0.00647 -0.09767 0.06128 -0.00367 -0.02382 0.03280 -0.02233 -0.03889 -0.00016 0.01428 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13265 0.85891 0.98318 0.91824 1.26187 1.01457 1.04998 0.38586 0.24358 0.36803 1.13265 0.85892 0.98306 0.91757 1.26889 1.00717 1.05096 0.39074 0.23908 0.36868 1.15899 0.83123 0.80099 0.70685 0.94451 1.15485 1.03233 0.05408 0.31075 0.23085 1.15951 0.83051 0.89686 0.58307 1.02950 0.96001 0.98370 0.17438 0.05701 0.30540 1.17430 0.81422 0.73614 0.60866 0.84721 0.91423 0.88749 0.07145 0.16189 0.17384 1.17428 0.81422 0.73479 0.61637 0.84391 0.92461 0.88605 0.06759 0.14654 0.16702 1.17424 0.81422 0.72689 0.61127 0.88312 0.92380 0.88028 0.12295 0.22278 0.08833 1.17424 0.81422 0.72624 0.61428 0.88571 0.92245 0.87931 0.12886 0.22157 0.08998 1.17435 0.81393 0.76232 0.34911 0.85356 0.94313 0.79072 -0.09400 -0.11130 0.19747 1.17437 0.81386 0.75723 0.38045 0.92403 0.90694 0.76786 -0.16881 -0.14850 0.20866 1.17436 0.81399 0.75304 0.53588 0.92506 0.93358 0.76646 0.05780 0.13339 0.25075 1.17433 0.81393 0.75205 0.57139 0.93514 0.94491 0.76016 0.18595 0.21261 0.22181 1.17434 0.81402 0.75339 0.55441 0.93605 0.94410 0.75433 0.12091 0.13361 0.21773 1.17414 0.81427 0.72347 0.73030 0.93466 0.89303 0.93027 0.23588 0.17913 0.22679 1.17426 0.81396 0.76783 0.30714 0.79765 0.96689 0.86679 -0.06316 -0.24651 0.21261 0.52241 0.26415 0.52061 0.24238 0.52487 0.25581 0.52087 0.24216 0.51743 0.24452 0.51806 0.25734 0.51766 0.24554 0.51812 0.25741 0.51787 0.23868 0.51120 0.19610 0.51116 0.20465 0.51433 0.24783 0.51253 0.25359 0.51344 0.24547 8.7346 -0.2903 -0.0293 8.7395 -108.1387 -84.1893 -87.4860 1.1656 0.0412 -0.1862 -14.8674 9.0821 5.7853 1.1656 0.0412 -0.1862 156.7775 8.2983 0.9682 0.9959 1.1931 -0.5201 -10.9543 0.8824 0.2830 -0.4576 -4845.9985 -710.5783 -251.1022 27.2182 1.5015 11.3445 8.8222 -0.1913 -0.4307 -877.4455 -729.7417 -169.9667 -13.8062 1.3931 -0.6339 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 0 192.1298999999999 AuxInfo=1/0/N:14,7,8,13,11,5,6,12,10,15,9,3,4,1,2/E:(2,3)(6,7)(14,15)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:29O1O1NNCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s5;s6s7;s3;s9;s9;s10;s11;s10;s4s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286926 0.000000 6.412389 6.422152 0.000000 1.299101 1.299282 5.697941 0.000000 7.046128 7.460470 1.488326 6.560266 0.000000 7.547406 7.236641 1.495837 6.697872 2.453223 0.000000 8.530743 8.770602 2.383147 7.962578 1.541260 2.428790 0.000000 8.671212 8.609781 2.403165 7.953557 2.407080 1.548371 1.548056 0.000000 5.059072 5.045307 1.395411 4.304389 2.514956 2.570534 3.726490 3.726005 0.000000 4.832935 4.186022 2.501357 3.788458 3.858412 3.124226 4.862052 4.574867 1.449652 0.000000 4.179443 4.791576 2.437096 3.759169 2.868328 3.804428 4.358317 4.666782 1.437367 2.477254 0.000000 3.652911 2.780370 3.753907 2.486465 4.964849 4.492389 6.132689 5.908553 2.455286 1.405776 2.803600 0.000000 2.782245 3.653352 3.731551 2.487201 4.264253 5.000553 5.755258 5.991803 2.481453 2.868262 1.398282 2.453528 0.000000 6.147905 5.076775 3.055805 4.987826 4.517815 3.024172 5.112062 4.565167 2.617022 1.522696 3.897862 2.508256 4.381804 0.000000 2.371062 2.372079 4.237352 1.460943 5.137098 5.269406 6.513164 6.510155 2.843626 2.463129 2.419719 1.414952 1.412259 3.828272 0.000000 6.888775 7.531977 2.157340 6.541556 1.112203 3.059971 2.189225 2.848598 2.870459 4.283326 2.834432 5.227402 4.155946 5.147093 5.185147 0.000000 6.890419 7.460505 2.142398 6.501600 1.105024 3.322005 2.221988 3.381895 2.812610 4.135643 2.868340 5.107820 4.171373 4.882443 5.136391 1.793685 0.000000 7.990920 7.450046 2.159314 7.042816 3.163407 1.105241 2.949596 2.195601 3.076313 3.282159 4.433493 4.678879 5.551631 2.708452 5.644877 3.973203 3.815572 0.000000 7.377087 6.917046 2.149131 6.474924 3.241515 1.104958 3.360620 2.212642 2.776508 3.038063 3.994594 4.282475 5.019466 2.910321 5.122196 3.573298 4.172634 1.790719 0.000000 9.197505 9.622911 3.345009 8.738290 2.207356 3.410923 1.102546 2.224741 4.617862 5.846264 5.032102 7.062333 6.420137 6.182998 7.313926 2.433969 2.747261 3.995138 4.223947 0.000000 8.955180 9.088756 2.818548 8.337362 2.186699 2.821899 1.105203 2.194773 4.120943 5.113180 4.850269 6.415313 6.215963 5.168339 6.891083 3.083812 2.452135 2.933697 3.888028 1.789829 0.000000 9.655865 9.444678 3.337351 8.872477 3.393776 2.210851 2.226426 1.102657 4.652520 5.327290 5.697466 6.702660 7.007430 5.033449 7.432647 3.908413 4.262943 2.408665 2.782651 2.735092 2.485638 0.000000 8.728799 8.779312 2.906678 8.082552 2.794735 2.193046 2.187617 1.105423 4.065186 4.969903 4.826735 6.199337 6.101345 5.128598 6.683273 2.798034 3.869390 3.066079 2.404794 2.470910 3.092814 1.787269 0.000000 4.820652 5.752002 2.660941 4.628234 2.479254 4.074079 4.012198 4.585695 2.193123 3.470594 1.092371 3.895918 2.143856 4.793871 3.403041 2.195145 2.361480 4.811457 4.401038 4.484808 4.585471 5.656759 4.664468 0.000000 3.961325 2.419291 4.662937 2.671341 5.958767 5.200027 7.032453 6.689646 3.455829 2.172474 3.896573 1.094095 3.429182 2.697852 2.158331 6.270216 6.114851 5.233933 4.894685 8.004381 7.251469 7.388972 7.007789 4.988692 0.000000 2.448065 3.987615 4.615891 2.697421 4.895069 5.941576 6.427814 6.795587 3.478234 3.961115 2.180369 3.439106 1.093112 5.472892 2.170219 4.626935 4.691918 6.551436 5.979441 6.966875 6.925599 7.848369 6.826611 2.489672 4.319463 0.000000 6.116363 4.684597 4.120563 4.869652 5.569724 4.111640 6.200731 5.650056 3.498794 2.160085 4.614744 2.561907 4.816039 1.102606 3.965615 6.181008 5.854412 3.719672 3.911400 7.276803 6.205188 6.064917 6.199298 5.598987 2.288148 5.874963 0.000000 6.791571 5.855440 2.975438 5.692997 4.301243 2.918759 4.720371 4.346135 2.875343 2.179702 4.189570 3.277295 4.851711 1.105648 4.481817 5.124144 4.543944 2.296559 3.173761 5.821382 4.554390 4.700728 5.111791 4.954156 3.539229 5.918831 1.780397 0.000000 6.828721 5.735582 3.210378 5.673693 4.673083 2.697378 5.047673 4.185111 3.064982 2.210393 4.415105 3.227622 5.006449 1.104312 4.514946 5.223598 5.254551 2.421523 2.282697 6.080777 5.206972 4.541049 4.644538 5.230962 3.385809 6.091614 1.775810 1.783199 0.000000 1.5696722 0.2908936 0.2517953 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6405 LenP2D= 21606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.94D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -686.153322616474 -686.237829663693 -0.084507047219 -686.159554759876 0.078274903817 -685.097827341601 1.061727418275 -686.508757256132 -1.410929914531 -686.514489835203 -0.005732579071 -686.534344764703 -0.019854929500 -686.534729913249 -0.000385148546 -686.534962086365 -0.000232173117 -686.535100438269 -0.000138351904 -686.535104831997 -0.000004393728 -686.535267293686 -0.000162461689 -686.535267103708 0.000000189977 -686.535267508586 -0.000000404878 -686.535267615825 -0.000000107239 -686.535267644027 -0.000000028202 -686.535267648995 -0.000000004968 -686.535267649211 -0.000000000216 -686.535267649234 -0.000000000023 -686.535267649228 0.000000000006 -686.535267649 20 6.842825364721e+02 -3.559241598985e+03 1.209238578125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.43644888e+00 -1.14194952e-01 -1.15261387e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 7 7 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 -0.021976455 0.050294105 0.005830921 -0.021035607 -0.051108433 -0.005903637 0.010512140 -0.006698180 0.000048862 0.006418304 0.000539745 0.000056593 -0.001138998 0.010975237 -0.002675824 0.003184429 -0.007408056 0.003989738 0.005671786 -0.000052336 -0.007297868 0.006313502 0.003263466 0.008354106 -0.028063877 0.009291282 0.001796238 0.009468305 -0.008498075 0.003356244 0.005570458 0.002065390 -0.006077058 0.002964008 -0.007387250 0.001185265 0.007314350 0.018279386 0.000129698 -0.004399855 -0.010058442 -0.007474089 0.017091001 0.000090107 0.000471578 0.001293204 0.011612540 -0.003101755 -0.005112833 0.000722556 -0.006112792 -0.000963815 -0.011946951 0.002213695 -0.005127864 -0.000731946 0.006069122 0.004016384 0.003990369 -0.002555049 0.001246248 -0.004309510 -0.004141411 0.003959582 -0.003861998 0.002626966 0.001528241 0.004569928 0.003795019 0.003359872 0.003501898 0.000722175 -0.005010506 -0.001343320 -0.001413391 -0.007154724 0.000737622 0.000995392 -0.004438877 -0.004071013 -0.000056424 0.008003655 0.001842580 0.000412533 0.006507941 -0.004300700 0.004755153 0.051108433 0.010536420 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -686.559413228264 -686.559469049388 -0.000055821124 -686.559485356704 -0.000016307316 -686.559483155444 0.000002201260 -686.559485831261 -0.000002675817 -686.559485830057 0.000000001204 -686.559485900031 -0.000000069974 -686.559485954621 -0.000000054590 -686.559485956894 -0.000000002273 -686.559485956963 -0.000000000069 -686.559485956942 0.000000000021 -686.559485957 11 6.832761659183e+02 -3.530629824535e+03 1.195578392651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 -18.769708 -18.769616 -14.181752 -14.042220 -9.968587 -9.952471 -9.951852 -9.948978 -9.931350 -9.923549 -9.923235 -9.921696 -9.918589 -9.916985 -9.905307 -1.076244 -0.920273 -0.892571 -0.800490 -0.753653 -0.721057 -0.702640 -0.687971 -0.637735 -0.629007 -0.573253 -0.559033 -0.540079 -0.517971 -0.494075 -0.470366 -0.464122 -0.446615 -0.439805 -0.411601 -0.407471 -0.405106 -0.394705 -0.390760 -0.385086 -0.378783 -0.374490 -0.361534 -0.341692 -0.332773 -0.329253 -0.324552 -0.314735 -0.311974 -0.268276 -0.242018 -0.233333 -0.230360 -0.210109 -0.186112 -0.110115 -0.047602 -0.023587 0.051707 0.065017 0.068417 0.071478 0.078127 0.090335 0.095078 0.100662 0.118140 0.123642 0.129208 0.136838 0.141392 0.141526 0.151204 0.162526 0.165615 0.174979 0.179443 0.181438 0.190563 0.198058 0.203986 0.211218 0.216781 0.232373 0.245807 0.254034 0.257908 0.273361 0.277232 0.284003 0.291670 0.301230 0.313902 0.326801 0.332180 0.338900 0.351455 0.355567 0.357668 0.361411 0.376494 0.384848 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2.924819 2.649253 2.624944 2.691150 2.853571 2.795728 2.812305 2.733342 2.697183 2.747134 2.769032 2.718928 2.880046 2.762091 2.711710 2.767382 3.798096 3.008785 4.447506 4.531325 5.366344 57.411457 57.410630 57.410381 57.410979 57.407109 57.395798 57.392138 57.375836 57.392130 57.399203 57.383464 80.066700 80.069576 105.852073 105.838619 6.832761659183D+02 PT2149.100S Fri Aug 4 08:31:28 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 O O N N 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 -0.216887 -0.217727 -0.225438 0.020043 -0.389443 -0.375388 -0.447865 -0.456852 0.320717 0.383902 -0.344317 -0.572298 -0.402896 -0.841920 0.402555 0.213437 0.237007 0.219325 0.236966 0.238055 0.224605 0.236797 0.224467 0.243454 0.292693 0.284194 0.237841 0.233876 0.241094 0.00000 -9.95247 -9.95185 -9.94898 -9.93135 -9.92355 -9.92324 -9.92170 -9.91859 -9.91699 -9.90531 -1.07624 -0.92027 -0.89257 -0.80049 -0.75365 -0.72106 -0.70264 -0.68797 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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 -18.76971 -18.76962 -14.18175 -14.04222 -9.96859 -9.95247 -9.95185 -9.94898 -9.93135 -9.92355 -9.92324 -9.92170 -9.91859 -9.91699 -9.90531 -1.07624 -0.92027 -0.89257 -0.80049 -0.75365 -0.72106 -0.70264 -0.68797 -0.63774 -0.62901 -0.57325 -0.55903 -0.54008 -0.51797 -0.49407 -0.47037 -0.46412 -0.44661 -0.43981 -0.41160 -0.40747 -0.40511 -0.39471 -0.39076 -0.38509 -0.37878 -0.37449 -0.36153 -0.34169 -0.33277 -0.32925 -0.32455 -0.31473 -0.31197 -0.26828 -0.24202 -0.23333 -0.23036 -0.21011 -0.18611 -0.11012 -0.04760 -0.02359 0.05171 0.06502 0.06842 0.07148 0.07813 0.09033 0.09508 0.10066 0.11814 0.12364 0.12921 0.13684 0.14139 0.14153 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6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13275 0.85886 0.98831 0.92932 1.26902 0.96076 1.05954 0.40970 0.24534 0.38338 1.13275 0.85886 0.98827 0.92919 1.24926 0.99073 1.04942 0.39944 0.26172 0.37840 1.15917 0.83107 0.81426 0.72981 0.94830 0.99395 1.12728 0.08179 0.15651 0.34386 1.15965 0.83048 0.89227 0.64788 1.00415 0.94040 0.96628 0.17458 0.06456 0.30916 1.17433 0.81423 0.73377 0.63754 0.85442 0.83778 0.93765 0.08378 0.09389 0.22384 1.17434 0.81424 0.73481 0.63189 0.83747 0.88787 0.90141 0.07000 0.10924 0.18833 1.17428 0.81422 0.72331 0.64302 0.87106 0.90340 0.89029 0.11549 0.19032 0.13481 1.17428 0.81423 0.72300 0.64264 0.88290 0.88746 0.89283 0.14621 0.16365 0.13955 1.17441 0.81394 0.76455 0.36994 0.83581 0.93818 0.78822 -0.05832 -0.09161 0.18949 1.17436 0.81400 0.75011 0.39460 0.90841 0.88006 0.79817 -0.13890 -0.18035 0.22391 1.17431 0.81407 0.74604 0.54612 0.92414 0.90622 0.80751 0.00140 0.11586 0.27695 1.17438 0.81395 0.75292 0.57925 0.92916 0.93486 0.75350 0.16596 0.23126 0.22598 1.17438 0.81400 0.75229 0.58124 0.93033 0.93826 0.74718 0.14086 0.12922 0.21325 1.17419 0.81428 0.72279 0.74368 0.93623 0.87204 0.92376 0.23434 0.16746 0.21806 1.17432 0.81402 0.76268 0.34900 0.77589 0.95041 0.87074 -0.07444 -0.23616 0.21239 0.51335 0.27239 0.51457 0.23454 0.51762 0.25614 0.51577 0.24829 0.51316 0.25218 0.51370 0.25774 0.51342 0.25019 0.51415 0.25974 0.51829 0.23431 0.50850 0.20836 0.50759 0.21030 0.51143 0.24637 0.50884 0.26294 0.51217 0.25625 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 O O N N 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 -0.236985 -0.238049 -0.185993 0.010594 -0.391238 -0.349584 -0.460221 -0.466755 0.275404 0.375629 -0.312616 -0.561220 -0.420986 -0.806824 0.401142 0.214266 0.250889 0.226232 0.235940 0.234662 0.228558 0.236390 0.226111 0.247392 0.283143 0.282107 0.242207 0.228223 0.231580 0.00000 4.05629950e+00 -1.71461018e-01 -3.10103079e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.3101 -0.4358 -0.0788 10.3196 -107.8343 -83.0646 -88.9253 2.9049 1.5731 -1.2758 -14.5596 10.2101 4.3494 2.9049 1.5731 -1.2758 176.3808 3.4888 7.6044 5.3133 -3.7863 -1.7805 -10.2186 2.3002 -0.0849 -4.7549 -4898.5040 -840.6465 -199.6418 51.8310 31.2884 22.1591 65.0777 2.8474 72.1080 -896.7531 -736.2630 -182.2766 33.3112 1.2212 -1.3278 0 -686.559486 8.477E-9 4.581E-5 -10.8246945,7.5909939,3.2337006,2.1597067,1.1695774,-0.9485067 C01 [X(C11H14N2O2)] 4.0562995 -0.171461 -0.0310103 @ 0.000051201 -0.000097939 0.000005040 0.000070745 0.000119170 -0.000036620 0.000109163 0.000011592 0.000088247 -0.000152324 0.000004356 0.000046634 -0.000038532 -0.000062962 -0.000035359 -0.000090023 0.000081433 -0.000028340 0.000001971 0.000037918 -0.000027971 -0.000008732 -0.000063449 0.000002695 -0.000086600 -0.000046796 -0.000088351 0.000142116 0.000077266 -0.000030505 0.000005800 -0.000008254 0.000025684 -0.000097723 -0.000007424 -0.000009058 -0.000003457 0.000032657 0.000005678 -0.000006350 0.000019787 0.000028361 0.000093375 -0.000047012 0.000002843 -0.000011194 0.000000020 0.000021589 0.000033019 0.000007206 0.000016864 -0.000002022 -0.000016489 -0.000010437 0.000036595 0.000003763 -0.000012511 -0.000009671 -0.000008461 -0.000010766 -0.000011326 -0.000007117 0.000016735 -0.000012819 0.000006664 0.000008983 0.000009865 0.000002154 -0.000003547 0.000013908 -0.000006707 0.000018940 0.000002138 0.000013272 0.000013659 -0.000012844 -0.000014212 -0.000005321 0.000001019 -0.000001306 -0.000010519 -0.000020700 -0.000022058 0.000011094 -0.000006599 -0.000007072 -0.000003742 192.1298999999999 AuxInfo=1/0/N:14,7,8,13,11,5,6,12,10,15,9,3,4,1,2/E:(2,3)(6,7)(14,15)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:29O1O1NNCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s5;s6s7;s3;s9;s9;s10;s11;s10;s4s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000105742 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:14,7,8,13,11,5,6,12,10,15,9,3,4,1,2/E:(2,3)(6,7)(14,15)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:29O1O1NNCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s5;s6s7;s3;s9;s9;s10;s11;s10;s4s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22376.inp" -scrdir="/scratch/" chk=000105742-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 000105742 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000339 0.000079 0.036486 0.010320 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.945308e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 965.2157691739 178 416 178 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:14,7,8,13,11,5,6,12,10,15,9,3,4,1,2/E:(2,3)(6,7)(14,15)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:29O1O1NNCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s5;s6s7;s3;s9;s9;s10;s11;s10;s4s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286926 0.000000 6.412388 6.422152 0.000000 1.299101 1.299281 5.697941 0.000000 7.046128 7.460469 1.488327 6.560266 0.000000 7.547406 7.236640 1.495837 6.697872 2.453224 0.000000 8.530742 8.770602 2.383148 7.962578 1.541261 2.428791 0.000000 8.671212 8.609781 2.403165 7.953557 2.407080 1.548371 1.548056 0.000000 5.059071 5.045307 1.395411 4.304389 2.514956 2.570534 3.726490 3.726004 0.000000 4.832935 4.186022 2.501357 3.788458 3.858412 3.124226 4.862052 4.574867 1.449652 0.000000 4.179443 4.791576 2.437096 3.759170 2.868327 3.804428 4.358316 4.666782 1.437368 2.477254 0.000000 3.652910 2.780369 3.753906 2.486465 4.964849 4.492390 6.132690 5.908553 2.455286 1.405776 2.803601 0.000000 2.782245 3.653351 3.731551 2.487201 4.264253 5.000554 5.755258 5.991803 2.481454 2.868262 1.398283 2.453529 0.000000 6.147905 5.076775 3.055805 4.987826 4.517816 3.024172 5.112063 4.565167 2.617022 1.522697 3.897863 2.508255 4.381805 0.000000 2.371062 2.372079 4.237352 1.460944 5.137098 5.269406 6.513163 6.510154 2.843625 2.463128 2.419720 1.414953 1.412259 3.828272 0.000000 6.888775 7.531977 2.157340 6.541557 1.112202 3.059972 2.189225 2.848597 2.870459 4.283326 2.834431 5.227403 4.155947 5.147093 5.185147 0.000000 6.890419 7.460505 2.142399 6.501601 1.105025 3.322006 2.221988 3.381895 2.812611 4.135644 2.868340 5.107821 4.171373 4.882444 5.136391 1.793686 0.000000 7.990920 7.450046 2.159314 7.042817 3.163408 1.105241 2.949597 2.195601 3.076313 3.282159 4.433494 4.678879 5.551632 2.708452 5.644877 3.973204 3.815573 0.000000 7.377086 6.917046 2.149130 6.474924 3.241515 1.104958 3.360619 2.212641 2.776507 3.038063 3.994594 4.282475 5.019466 2.910321 5.122196 3.573297 4.172634 1.790719 0.000000 9.197505 9.622911 3.345010 8.738291 2.207357 3.410924 1.102547 2.224741 4.617862 5.846265 5.032101 7.062334 6.420138 6.182999 7.313926 2.433969 2.747262 3.995139 4.223947 0.000000 8.955180 9.088756 2.818548 8.337362 2.186699 2.821899 1.105202 2.194773 4.120944 5.113180 4.850269 6.415314 6.215963 5.168340 6.891083 3.083812 2.452135 2.933697 3.888027 1.789829 0.000000 9.655865 9.444677 3.337351 8.872477 3.393776 2.210851 2.226426 1.102658 4.652520 5.327290 5.697466 6.702660 7.007430 5.033449 7.432647 3.908413 4.262943 2.408664 2.782651 2.735092 2.485638 0.000000 8.728798 8.779311 2.906678 8.082552 2.794734 2.193045 2.187617 1.105422 4.065185 4.969902 4.826735 6.199337 6.101344 5.128598 6.683272 2.798033 3.869389 3.066078 2.404794 2.470910 3.092813 1.787269 0.000000 4.820651 5.752002 2.660941 4.628234 2.479253 4.074079 4.012197 4.585694 2.193123 3.470594 1.092371 3.895918 2.143856 4.793871 3.403040 2.195145 2.361479 4.811457 4.401037 4.484808 4.585471 5.656759 4.664468 0.000000 3.961325 2.419291 4.662937 2.671341 5.958767 5.200028 7.032454 6.689647 3.455830 2.172474 3.896574 1.094095 3.429182 2.697852 2.158332 6.270217 6.114852 5.233934 4.894686 8.004382 7.251470 7.388972 7.007790 4.988692 0.000000 2.448065 3.987615 4.615891 2.697421 4.895068 5.941576 6.427814 6.795586 3.478233 3.961114 2.180369 3.439106 1.093111 5.472892 2.170219 4.626935 4.691918 6.551436 5.979440 6.966875 6.925598 7.848369 6.826610 2.489672 4.319463 0.000000 6.116363 4.684597 4.120563 4.869652 5.569725 4.111641 6.200732 5.650056 3.498794 2.160085 4.614744 2.561907 4.816040 1.102606 3.965615 6.181008 5.854413 3.719672 3.911401 7.276804 6.205189 6.064917 6.199298 5.598987 2.288148 5.874963 0.000000 6.791571 5.855441 2.975438 5.692998 4.301243 2.918758 4.720371 4.346134 2.875343 2.179703 4.189571 3.277296 4.851712 1.105648 4.481817 5.124144 4.543944 2.296559 3.173761 5.821382 4.554390 4.700727 5.111790 4.954155 3.539230 5.918831 1.780397 0.000000 6.828721 5.735582 3.210377 5.673693 4.673083 2.697378 5.047673 4.185110 3.064981 2.210393 4.415105 3.227622 5.006450 1.104312 4.514946 5.223598 5.254551 2.421522 2.282697 6.080777 5.206972 4.541049 4.644537 5.230961 3.385809 6.091614 1.775810 1.783198 0.000000 C11H14N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:14,7,8,13,11,5,6,12,10,15,9,3,4,1,2/E:(2,3)(6,7)(14,15)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:29O1O1NNCCCCC3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s1s2;s3;s3;s5;s6s7;s3;s9;s9;s10;s11;s10;s4s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5696720 0.2908936 0.2517953 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= 35868 LenC2= 6405 LenP2D= 21606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.94D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -686.182832483233 -686.318263453023 -0.135430969790 -686.508850872464 -0.190587419441 -686.287997271890 0.220853600574 -686.533675857640 -0.245678585750 -686.551499418719 -0.017823561079 -686.556962065137 -0.005462646418 -686.559318768944 -0.002356703807 -686.559438087412 -0.000119318468 -686.559443131439 -0.000005044026 -686.559449951647 -0.000006820209 -686.559449851834 0.000000099814 -686.559449645217 0.000000206617 -686.559450036550 -0.000000391333 -686.559450425471 -0.000000388920 -686.559450457621 -0.000000032150 -686.559450459437 -0.000000001816 -686.559450459510 -0.000000000073 -686.559450459534 -0.000000000024 -686.559450459531 0.000000000003 -686.559450460 20 6.832761798206e+02 -3.530629660053e+03 1.195578260599e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782513. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 1.40D+03 3.49D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 6.20D+02 7.07D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 1.78D+00 1.37D-01. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 1.77D-03 5.18D-03. 54 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 5.04D-07 8.07D-05. 6 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 4.26D-11 9.41D-07. 1 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 6.71D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 409 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.033 -2.454 144.096 3.697 0.086 77.332 604.953 -6.827 330.714 20.913 -1.370 125.605 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1529.200S Fri Aug 4 08:38:02 2017 -18.76971 -18.76962 -14.18176 -14.04221 -9.96859 -9.95246 -9.95185 -9.94898 -9.93136 -9.92354 -9.92323 -9.92170 -9.91859 -9.91698 -9.90531 -1.07625 -0.92028 -0.89257 -0.80049 -0.75365 -0.72106 -0.70264 -0.68797 -0.63774 -0.62901 -0.57325 -0.55903 -0.54008 -0.51797 -0.49407 -0.47036 -0.46413 -0.44662 -0.43981 -0.41160 -0.40747 -0.40511 -0.39471 -0.39076 -0.38509 -0.37878 -0.37449 -0.36153 -0.34169 -0.33277 -0.32925 -0.32455 -0.31474 -0.31197 -0.26828 -0.24202 -0.23334 -0.23036 -0.21012 -0.18611 -0.11012 -0.04761 -0.02359 0.05172 0.06504 0.06842 0.07148 0.07813 0.09034 0.09508 0.10066 0.11814 0.12364 0.12921 0.13684 0.14139 0.14153 0.15122 0.16254 0.16562 0.17498 0.17944 0.18143 0.19056 0.19805 0.20398 0.21122 0.21678 0.23237 0.24582 0.25404 0.25793 0.27337 0.27725 0.28400 0.29168 0.30124 0.31391 0.32681 0.33218 0.33892 0.35146 0.35554 0.35765 0.36138 0.37649 0.38484 0.38608 0.39651 0.40387 0.41470 0.42830 0.43255 0.44312 0.45246 0.45938 0.47350 0.48205 0.50493 0.50617 0.53374 0.55362 0.56211 0.56310 0.59012 0.60797 0.62761 0.63990 0.66903 0.68695 0.69956 0.71597 0.73553 0.74256 0.76308 0.83797 0.85079 0.86729 0.88918 0.90143 0.90888 0.93338 0.93979 0.95532 0.97338 0.98106 1.00936 1.03067 1.04741 1.06904 1.07354 1.09388 1.10706 1.11374 1.14292 1.16048 1.18113 1.19744 1.25413 1.29267 1.32677 1.33354 1.37282 1.39822 1.44224 1.54961 1.58679 1.76878 22.28012 22.48201 22.53986 22.55942 22.57989 22.60172 22.63092 22.64430 22.64959 22.71998 22.77441 31.37407 31.54717 41.47739 41.58353 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 O O N N 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 -0.236963 -0.238035 -0.186163 0.010605 -0.391065 -0.349535 -0.460304 -0.466577 0.275660 0.375396 -0.312653 -0.561215 -0.420759 -0.806769 0.400943 0.214223 0.250862 0.226228 0.235895 0.234666 0.228563 0.236369 0.226077 0.247390 0.283104 0.282074 0.242200 0.228210 0.231574 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 O O N N C C C C C C C C C C C -0.236963 -0.238035 -0.186163 0.010605 0.074020 0.112588 0.002925 -0.004131 0.275660 0.375396 -0.065263 -0.278111 -0.138685 -0.104786 0.400943 0.00000 -4.05668540e+00 1.52003247e-01 -5.05309386e-02 2.63033367e+02 -2.45370821e+00 1.44095861e+02 3.69694030e+00 8.59185752e-02 7.73315458e+01 -11.8292 -5.9648 -1.4160 -0.0006 -0.0003 0.0006 43.6520 64.7586 82.1715 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.5917 64.7326 82.1591 118.2131 140.8057 180.5828 205.7085 218.5100 244.9574 257.6874 281.2165 302.2171 341.0803 421.7224 458.8535 479.7586 532.6376 552.5990 557.5161 576.4529 652.0142 680.0537 731.8239 737.9072 740.7515 818.1273 861.6340 873.9687 898.4759 921.6088 925.6855 936.1747 954.9061 972.7504 982.6404 1000.3789 1046.1555 1065.2356 1097.0617 1114.2115 1118.4830 1150.1645 1164.7397 1170.4896 1193.8246 1220.6121 1230.2861 1245.3487 1286.9607 1304.5953 1314.9022 1329.9633 1340.2170 1342.0177 1356.0428 1392.4922 1400.9333 1435.1179 1469.9635 1473.0166 1475.9710 1480.5675 1491.4975 1499.1155 1509.1437 1573.2881 1615.0309 2933.3448 2981.1432 2993.2224 3010.6268 3013.3417 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1.3552 1.2841 1.7171 2.0375 2.6073 3.5268 4.8750 1.5383 4.6175 1.3861 1.3981 1.3605 1.5109 1.5436 1.9441 2.2455 12.3034 9.6346 5.4121 5.4685 5.5461 5.6945 5.6963 5.9385 6.0322 6.0913 6.1622 6.1775 6.2374 6.4390 6.4232 6.5584 0.7646 0.4110 0.8158 0.7155 1.0324 0.0591 18.1798 0.9369 0.4117 0.0900 1.4806 2.4332 5.7895 1.8273 5.8514 0.4356 2.5662 0.5758 4.1421 1.5972 5.8936 13.7549 3.8840 1.8911 5.6029 40.5867 8.3873 3.5489 2.6096 5.4401 18.5786 2.5546 20.4693 2.5854 8.4709 6.2367 6.9249 3.3886 19.8169 0.9427 2.7156 74.5581 2.5645 25.8923 3.5680 755.4416 17.5202 43.2009 53.4127 4.4037 0.0320 8.7728 44.7483 72.1469 197.9721 15.1809 15.4111 44.0806 12.3620 44.0302 14.0827 12.9676 53.5387 53.5103 33.0170 30.6782 248.1227 58.1751 1.3805 73.5756 37.4032 19.5048 37.0807 10.4339 29.1129 36.3149 18.0675 51.0800 1.6512 5.5309 6.7831 8 8 7 7 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 -0.01 0.01 0.09 -0.03 0.01 0.22 0.00 0.01 -0.09 -0.02 0.01 0.10 -0.03 0.02 -0.06 0.06 -0.01 0.06 -0.03 0.02 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