Gaussian 09 GINC-KIMIK2025 CBGUSER 000205835 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.15009999999984 0 1 AuxInfo=1/0/N:10,19,18,14,16,15,8,11,17,13,9,12,7,6,5,1,3,4,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:35O1OO1ONNCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s6s7;s7;s8;s3s5s6;s2s11;s11;s13;s14;s4s15s16;s2;s4;s8;s8;s5;s10;s10;s10;s6;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7152.inp" -scrdir="/scratch/" chk=000205835.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 000205835 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 13 14 14 15 15 16 16 18 18 18 19 19 19 9 13 18 12 17 19 7 12 22 9 12 26 8 9 10 11 20 21 23 24 25 13 14 15 16 27 17 28 17 29 30 31 32 33 34 35 1.2027 1.3791 1.4493 1.2072 1.3712 1.4491 1.5012 1.4136 1.0236 1.4195 1.4427 1.0153 1.5441 1.5688 1.5213 1.4975 1.1145 1.113 1.0994 1.099 1.0981 1.4151 1.4032 1.3997 1.3909 1.0927 1.4015 1.081 1.4096 1.087 1.0936 1.0935 1.0996 1.0986 1.0935 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 13 17 7 7 12 9 9 12 5 5 5 8 8 9 7 7 7 11 11 20 1 1 6 7 7 7 23 23 24 8 8 13 3 3 5 2 2 11 11 11 16 13 13 17 14 14 17 4 4 15 2 2 2 30 30 31 4 4 4 33 33 34 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 12 22 22 12 26 26 8 9 10 9 10 10 11 20 21 20 21 21 6 7 7 23 24 25 24 25 25 13 14 14 5 6 6 11 15 15 16 27 27 17 28 28 17 29 29 15 16 16 30 31 32 31 32 32 33 34 35 34 35 35 118.6654 118.376 111.7054 118.2183 119.9725 112.2323 124.8452 122.8637 112.1838 102.228 110.0221 108.5583 113.835 109.3399 113.6292 109.666 108.6109 109.2543 110.1718 105.1641 124.4478 129.2059 106.3436 111.2522 111.8794 111.2584 106.7127 107.7572 107.7526 121.2977 120.9864 117.7007 128.0365 125.1627 106.7454 113.2278 124.1406 122.626 121.5928 119.1705 119.2366 117.2694 121.3826 121.348 118.7963 121.6503 119.5527 125.2206 112.7656 122.0138 110.2247 110.3506 101.6238 112.131 110.9759 111.0616 101.651 110.298 110.315 110.9733 110.9684 112.1613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 18 18 13 13 13 19 19 17 17 17 12 12 12 22 22 22 7 7 22 22 12 12 26 26 9 9 26 26 5 5 5 9 9 9 10 10 10 5 5 8 8 10 10 5 5 5 8 8 8 9 9 9 7 7 20 20 21 21 8 8 14 14 8 8 13 13 2 2 11 11 11 11 27 27 13 13 28 28 14 14 29 29 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 18 18 18 17 17 19 19 19 7 7 7 7 7 7 12 12 12 12 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 11 15 30 31 32 15 16 33 34 35 8 9 10 8 9 10 3 6 3 6 1 7 1 7 3 5 3 5 11 20 21 11 20 21 11 20 21 1 6 1 6 1 6 23 24 25 23 24 25 23 24 25 13 14 13 14 13 14 2 15 2 15 16 27 16 27 17 28 17 28 17 29 17 29 4 16 4 16 4 15 4 15 -177.3059 3.5372 61.5963 -62.7962 179.3239 -0.3164 179.8073 -179.8195 62.4102 -62.0475 107.4993 -8.6084 -124.6887 -37.9711 -154.0788 89.8409 -174.0182 8.6072 -29.228 153.3974 -179.9635 -0.514 2.7648 -177.7857 177.6419 -4.8874 -5.0238 172.4468 72.2707 -50.3168 -164.7395 -175.5085 61.9039 -52.5187 -53.4877 -176.0753 69.502 -175.296 5.2899 65.9994 -113.4147 -58.7225 121.8634 -68.7908 50.4638 171.0477 58.1025 177.357 -62.0591 179.6905 -61.055 59.5289 -86.3045 95.1477 36.5097 -142.0382 151.5662 -26.9816 2.4976 -178.331 -178.9085 0.263 178.5976 -1.2869 -0.0009 -179.8854 178.8408 -1.2042 -0.2393 179.7157 -0.2659 -179.9708 179.6185 -0.0864 -179.9089 -0.0435 0.136 -179.9986 -179.8279 0.2913 -0.1167 -179.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9583 LenP2D= 31243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.41D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00381 0.00451 0.00507 0.00703 0.00804 0.01043 0.01175 0.01227 0.01283 0.01517 0.01660 0.01986 0.02020 0.02051 0.02071 0.02076 0.02103 0.02115 0.02140 0.02417 0.02599 0.04184 0.04394 0.05090 0.05503 0.05698 0.05771 0.06538 0.07980 0.09761 0.09914 0.09943 0.10600 0.10604 0.12413 0.12794 0.13588 0.15647 0.15925 0.15950 0.15998 0.15999 0.16000 0.16000 0.16002 0.16009 0.16042 0.16045 0.16084 0.16631 0.18370 0.22410 0.22756 0.23274 0.23666 0.24318 0.24628 0.24775 0.24963 0.25363 0.25980 0.26064 0.26700 0.29134 0.29949 0.30586 0.31942 0.32118 0.32265 0.33711 0.33748 0.33793 0.33839 0.33905 0.34148 0.34397 0.34407 0.34411 0.34501 0.35153 0.35919 0.36495 0.38249 0.38411 0.38817 0.39912 0.40576 0.41854 0.43207 0.43870 0.45072 0.45173 0.45465 0.47862 0.47963 0.50981 0.53998 0.81896 1.02254 RFO step: Lambda=-3.23396558D-08. 1 2 0.00094023 0.00000057 0.00000042 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.37209 2.67768 2.77404 2.37283 2.64979 2.76692 2.79759 2.61427 1.93768 2.63510 2.72036 1.92755 2.96816 2.94395 2.92249 2.87539 2.09173 2.08916 2.08475 2.08508 2.08631 2.68880 2.67991 2.67525 2.65819 2.07162 2.67774 2.06394 2.67230 2.06557 2.08978 2.09169 2.07898 2.07802 2.09344 2.09339 2.06953 2.05836 1.98462 2.08556 2.12959 1.97327 2.18006 2.12910 1.95597 1.77276 1.96024 1.90875 1.95710 1.89895 2.02653 1.87318 1.85701 1.92688 1.89729 1.87662 2.22397 2.20688 1.85228 1.92756 1.92721 1.91723 1.89672 1.89772 1.89679 2.15011 2.09739 2.03516 2.25809 2.18655 1.83852 2.02503 2.12598 2.13216 2.14279 2.06360 2.07672 2.07839 2.10188 2.10289 2.07848 2.12574 2.07893 2.16582 2.01805 2.09931 1.93438 1.94310 1.83447 1.92055 1.91663 1.91293 1.83445 1.94379 1.94396 1.91237 1.91235 1.91521 -2.97007 0.17787 0.97877 -1.16506 3.04839 -0.00347 3.13853 -3.14063 1.07314 -1.07115 1.99520 -0.04035 -2.06635 -0.72781 -2.76336 1.49383 -3.06184 0.07224 -0.35068 2.78340 -3.09855 0.05444 0.00171 -3.12848 3.05542 -0.07907 -0.04621 3.10249 1.42276 -0.74192 -2.74679 -2.90856 1.20994 -0.79493 -0.80055 -2.96523 1.31308 -3.13966 -0.00933 1.07382 -2.07903 -1.06922 2.06111 -1.17554 0.92277 3.01452 1.04549 -3.13939 -1.04764 -3.12403 -1.02573 1.06602 -1.30226 1.87532 0.83440 -2.27120 2.88894 -0.21667 0.05515 -3.09282 -3.12124 0.01398 3.10030 -0.02835 -0.00761 -3.13627 3.12410 -0.01055 -0.01076 3.13778 -0.00187 -3.13409 3.12669 -0.00552 -3.14054 0.00062 -0.00590 3.13527 -3.13648 0.00550 -0.00402 3.13797 0.00001 -0.00005 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00008 0.00005 0.00001 0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 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0.00006 0.00004 0.00006 0.00008 0.00006 0.00008 0.00014 0.00012 0.00014 -0.00015 -0.00017 -0.00011 -0.00013 -0.00016 -0.00018 0.00004 0.00005 0.00006 0.00007 0.00000 0.00003 -0.00002 0.00001 -0.00005 -0.00001 -0.00006 -0.00002 -0.00004 0.00000 -0.00007 -0.00003 -0.00003 0.00000 -0.00008 -0.00004 0.00008 0.00005 0.00004 0.00000 0.00001 -0.00012 -0.00002 0.00003 -0.00001 0.00003 -0.00003 -0.00004 0.00000 -0.00007 -0.00006 -0.00001 -0.00015 -0.00002 0.00006 0.00004 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00005 0.00000 -0.00003 0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00014 0.00005 0.00001 0.00009 -0.00018 -0.00005 0.00002 0.00002 -0.00002 -0.00005 -0.00002 0.00009 0.00001 0.00000 -0.00011 0.00006 0.00006 -0.00009 0.00006 0.00003 0.00000 -0.00006 0.00006 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00007 0.00006 0.00000 -0.00003 0.00000 0.00003 0.00001 -0.00005 0.00004 -0.00003 0.00002 0.00001 -0.00001 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-0.00044 -0.00031 -0.00043 -0.00010 -0.00037 -0.00011 -0.00039 -0.00025 -0.00052 0.00011 0.00009 0.00009 0.00009 0.00007 0.00007 0.00027 0.00025 0.00025 -0.00021 -0.00015 -0.00025 -0.00019 -0.00028 -0.00022 0.00019 0.00001 0.00013 -0.00005 -0.00005 -0.00005 0.00001 0.00001 -0.00012 -0.00009 0.00007 0.00010 0.00002 -0.00008 0.00001 -0.00009 -0.00005 -0.00005 -0.00008 -0.00007 0.00001 0.00000 0.00011 0.00010 2.37210 2.67754 2.77405 2.37286 2.64978 2.76696 2.79759 2.61422 1.93767 2.63503 2.72032 1.92755 2.96793 2.94398 2.92256 2.87547 2.09171 2.08916 2.08474 2.08506 2.08629 2.68877 2.67991 2.67524 2.65819 2.07162 2.67771 2.06395 2.67233 2.06556 2.08976 2.09168 2.07897 2.07801 2.09342 2.09337 2.06941 2.05840 1.98464 2.08572 2.12941 1.97323 2.18007 2.12912 1.95596 1.77270 1.96016 1.90889 1.95718 1.89889 2.02643 1.87327 1.85711 1.92678 1.89728 1.87665 2.22398 2.20681 1.85233 1.92754 1.92718 1.91725 1.89672 1.89773 1.89679 2.15006 2.09743 2.03517 2.25807 2.18654 1.83855 2.02509 2.12591 2.13216 2.14277 2.06361 2.07673 2.07841 2.10178 2.10298 2.07850 2.12573 2.07892 2.16589 2.01801 2.09928 1.93435 1.94309 1.83442 1.92053 1.91674 1.91293 1.83442 1.94377 1.94396 1.91241 1.91236 1.91522 -2.96854 0.17957 0.97748 -1.16630 3.04718 -0.00323 3.13877 -3.14083 1.07293 -1.07136 1.99565 -0.04002 -2.06587 -0.72732 -2.76299 1.49434 -3.06202 0.07208 -0.35079 2.78330 -3.09852 0.05476 0.00167 -3.12824 3.05532 -0.07918 -0.04625 3.10245 1.42226 -0.74229 -2.74728 -2.90906 1.20957 -0.79542 -0.80099 -2.96554 1.31265 -3.13976 -0.00970 1.07371 -2.07942 -1.06947 2.06059 -1.17542 0.92286 3.01461 1.04558 -3.13932 -1.04757 -3.12377 -1.02548 1.06627 -1.30248 1.87517 0.83415 -2.27139 2.88866 -0.21689 0.05533 -3.09281 -3.12111 0.01393 3.10025 -0.02840 -0.00760 -3.13626 3.12398 -0.01064 -0.01069 3.13787 -0.00186 -3.13417 3.12670 -0.00561 -3.14059 0.00058 -0.00598 3.13519 -3.13647 0.00551 -0.00391 3.13807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.004463 0.000940 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.697683e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 13 14 14 15 15 16 16 18 18 18 19 19 19 9 13 18 12 17 19 7 12 22 9 12 26 8 9 10 11 20 21 23 24 25 13 14 15 16 27 17 28 17 29 30 31 32 33 34 35 1.2553 1.417 1.468 1.2556 1.4022 1.4642 1.4804 1.3834 1.0254 1.3944 1.4396 1.02 1.5707 1.5579 1.5465 1.5216 1.1069 1.1055 1.1032 1.1034 1.104 1.4229 1.4181 1.4157 1.4067 1.0963 1.417 1.0922 1.4141 1.0931 1.1059 1.1069 1.1002 1.0996 1.1078 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 13 17 7 7 12 9 9 12 5 5 5 8 8 9 7 7 7 11 11 20 1 1 6 7 7 7 23 23 24 8 8 13 3 3 5 2 2 11 11 11 16 13 13 17 14 14 17 4 4 15 2 2 2 30 30 31 4 4 4 33 33 34 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 12 22 22 12 26 26 8 9 10 9 10 10 11 20 21 20 21 21 6 7 7 23 24 25 24 25 25 13 14 14 5 6 6 11 15 15 16 27 27 17 28 28 17 29 29 15 16 16 30 31 32 31 32 32 33 34 35 34 35 35 118.5753 117.9356 113.7102 119.4939 122.0164 113.0601 124.908 121.9883 112.0687 101.5718 112.3135 109.3632 112.1338 108.8019 116.1116 107.3256 106.3987 110.402 108.7066 107.5226 127.4242 126.4447 106.1276 110.4408 110.4211 109.8493 108.6741 108.7314 108.6778 123.1923 120.1716 116.6061 129.3789 125.28 105.3397 116.0256 121.8095 122.1639 122.7726 118.2358 118.9875 119.0827 120.429 120.487 119.0883 121.7959 119.1136 124.0925 115.6257 120.2817 110.8318 111.3314 105.1076 110.0392 109.8148 109.6027 105.1064 111.3712 111.3806 109.5708 109.5696 109.7334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 18 18 13 13 13 19 19 17 17 17 12 12 12 22 22 22 7 7 22 22 12 12 26 26 9 9 26 26 5 5 5 9 9 9 10 10 10 5 5 8 8 10 10 5 5 5 8 8 8 9 9 9 7 7 20 20 21 21 8 8 14 14 8 8 13 13 2 2 11 11 11 11 27 27 13 13 28 28 14 14 29 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 13 13 18 18 18 17 17 19 19 19 7 7 7 7 7 7 12 12 12 12 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 11 15 30 31 32 15 16 33 34 35 8 9 10 8 9 10 3 6 3 6 1 7 1 7 3 5 3 5 11 20 21 11 20 21 11 20 21 1 6 1 6 1 6 23 24 25 23 24 25 23 24 25 13 14 13 14 13 14 2 15 2 15 16 27 16 27 17 28 17 28 17 29 17 29 4 16 4 16 4 15 4 -170.1723 10.1911 56.0794 -66.7531 174.6601 -0.1986 179.8248 -179.9447 61.4866 -61.3725 114.3165 -2.312 -118.3933 -41.7002 -158.3286 85.59 -175.4307 4.1391 -20.0926 159.4772 -177.534 3.1195 0.0978 -179.2487 175.0624 -4.5302 -2.6479 177.7595 81.5181 -42.5089 -157.3796 -166.6483 69.3247 -45.546 -45.8683 -169.8953 75.234 -179.8894 -0.5345 61.5254 -119.1198 -61.262 118.0928 -67.3533 52.8706 172.7192 59.9022 -179.874 -60.0254 -178.9939 -58.7701 61.0785 -74.6141 107.4479 47.8078 -130.1302 165.524 -12.4141 3.1596 -177.2053 -178.8341 0.801 177.6343 -1.6246 -0.4358 -179.6948 178.9977 -0.6044 -0.6165 179.7814 -0.1074 -179.5699 179.1462 -0.3162 -179.9398 0.0358 -0.338 179.6376 -179.7072 0.3152 -0.2301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.15009999999984 AuxInfo=1/0/N:10,19,18,14,16,15,8,11,17,13,9,12,7,6,5,1,3,4,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:35O1OO1ONNCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s6s7;s7;s8;s3s5s6;s2s11;s11;s13;s14;s4s15s16;s2;s4;s8;s8;s5;s10;s10;s10;s6;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.470224 0.000000 4.620990 4.155653 0.000000 8.602700 4.905092 8.652173 0.000000 3.571235 2.860027 2.357663 6.671583 0.000000 2.322273 4.583923 2.354720 8.668873 2.292358 0.000000 2.508635 3.327362 3.584122 6.465855 1.501248 2.393619 0.000000 3.139577 2.737516 4.481988 5.666443 2.527557 3.410708 1.544109 0.000000 1.202744 4.487716 3.528081 7.962555 2.390110 1.419475 1.568824 2.527342 0.000000 3.092793 4.318014 4.625564 6.332350 2.476303 3.477279 1.521319 2.568508 2.521194 0.000000 4.538563 2.333167 5.286192 4.169917 3.162851 4.690268 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13243 0.85922 0.97411 0.82527 1.24716 1.13321 1.03521 0.37909 0.25970 0.33232 1.13226 0.85941 0.93749 0.90680 1.18096 0.97608 1.30075 0.38738 0.13604 0.48122 1.13242 0.85927 0.97235 0.81732 1.24812 1.07385 1.09926 0.40196 0.22132 0.37852 1.13228 0.85938 0.94389 0.89121 1.03311 1.12594 1.29354 0.21397 0.29702 0.46071 1.15923 0.83107 0.82450 0.75964 0.97216 0.94601 1.17281 0.16672 0.11085 0.44856 1.15920 0.83109 0.83131 0.71566 0.99897 0.98495 1.12710 0.22847 0.10642 0.44375 1.17441 0.81389 0.73733 0.51920 0.88371 0.78528 0.88087 0.03897 -0.08484 0.02883 1.17421 0.81409 0.71788 0.71709 0.86136 0.95248 0.88062 0.06172 0.28175 0.14190 1.17454 0.81393 0.79272 0.22734 0.89490 0.84062 0.75691 0.13157 0.06851 0.14983 1.17419 0.81425 0.72494 0.70868 0.93876 0.90681 0.88817 0.23254 0.17105 0.18763 1.17426 0.81389 0.74620 0.37796 0.89946 0.90286 0.82977 -0.10746 -0.21598 0.20269 1.17446 0.81442 0.79276 0.13252 0.85374 0.86900 0.78881 0.18696 0.07755 0.16493 1.17440 0.81372 0.77081 0.34599 0.89512 0.83753 0.82299 0.02628 -0.06722 0.18548 1.17437 0.81398 0.75396 0.53104 0.92202 0.93735 0.76618 0.06309 0.15287 0.23017 1.17416 0.81402 0.73568 0.53632 0.90594 0.93183 0.85849 0.13711 0.14873 0.30996 1.17428 0.81408 0.74510 0.54709 0.92290 0.91601 0.81425 0.09487 0.14023 0.24087 1.17443 0.81391 0.77725 0.30902 0.77361 0.96960 0.80684 -0.02803 -0.11005 0.17688 1.17432 0.81426 0.75097 0.68784 0.95943 0.71684 0.97538 0.20404 0.07604 0.18129 1.17432 0.81428 0.75158 0.68217 0.89649 0.78515 0.97103 0.18222 0.09998 0.18185 0.50561 0.25546 0.50726 0.24732 0.48302 0.17397 0.51074 0.24563 0.51068 0.24661 0.51043 0.25871 0.48591 0.17416 0.51797 0.23475 0.51878 0.21717 0.51392 0.22650 0.51627 0.25344 0.51707 0.26044 0.51174 0.22856 0.51330 0.23681 0.51724 0.26055 0.51715 0.26034 5.4982 -2.1743 0.0682 5.9129 -109.2369 -113.6315 -113.5780 -13.6941 -2.1666 -5.7835 2.9119 -1.4827 -1.4292 -13.6941 -2.1666 -5.7835 60.6072 8.4499 1.4713 71.6404 -46.9178 -6.6361 -6.7035 -2.1041 6.1902 22.3713 -4939.9993 -1542.9696 -415.2165 -168.9004 -44.3925 -60.2614 -29.9855 47.2673 16.4678 -1395.7319 -1015.0019 -333.5189 -58.9724 17.4029 -15.7504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.15009999999984 AuxInfo=1/0/N:10,19,18,14,16,15,8,11,17,13,9,12,7,6,5,1,3,4,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:35O1OO1ONNCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s6s7;s7;s8;s3s5s6;s2s11;s11;s13;s14;s4s15s16;s2;s4;s8;s8;s5;s10;s10;s10;s6;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.644831 0.000000 4.718068 4.450697 0.000000 8.601710 4.962401 9.206399 0.000000 3.579775 2.828323 2.386344 7.063759 0.000000 2.376460 4.845677 2.395196 8.942889 2.244953 0.000000 2.515151 3.307636 3.620031 6.669748 1.480423 2.361835 0.000000 3.124974 2.878431 4.595693 5.780755 2.531004 3.464572 1.570681 0.000000 1.255258 4.642574 3.559030 8.111363 2.354546 1.394434 1.557871 2.552759 0.000000 3.097180 4.064636 4.656803 6.432742 2.514338 3.428716 1.546517 2.586344 2.524220 0.000000 4.499044 2.408644 5.552240 4.261641 3.319179 4.811737 2.624116 1.521589 3.941447 3.027011 0.000000 3.576455 3.919088 1.255646 8.410461 1.383413 1.439554 2.398449 3.484517 2.364173 3.501365 4.546537 0.000000 5.616168 1.416970 5.530233 3.756444 3.494078 5.405712 3.386265 2.590406 4.832630 3.807960 1.422853 4.760608 0.000000 5.053412 3.692988 6.876223 3.678520 4.573439 5.876361 3.617807 2.548609 4.793367 3.571604 1.418149 5.800543 2.417236 0.000000 6.903184 2.475208 6.802431 2.490294 4.802991 6.790847 4.695964 3.893947 6.179663 4.835472 2.484608 6.098439 1.415683 2.812519 0.000000 6.438350 4.234285 7.945265 2.383508 5.642456 7.169132 4.860852 3.861007 6.140621 4.640143 2.479813 6.946036 2.818246 1.406655 2.455299 0.000000 7.246518 3.754382 7.908822 1.402211 5.732568 7.560036 5.299148 4.382608 6.730158 5.180051 2.862124 7.068557 2.441761 2.431570 1.417001 1.414123 0.000000 7.040782 1.467961 5.057647 5.221710 3.949426 5.979619 4.695588 4.330335 5.979043 5.392486 3.751157 4.852234 2.480433 4.893566 2.875133 5.132837 4.289896 0.000000 9.603366 5.218445 9.551129 1.464191 7.599190 9.638281 7.468843 6.666846 8.970103 7.311812 5.167536 8.914202 4.299618 4.886997 2.884931 3.726439 2.456363 5.062092 0.000000 3.499225 2.735182 4.251247 6.258397 2.626027 3.401867 2.174339 1.106894 2.832162 3.509208 2.171340 3.307901 2.837521 3.329347 4.188087 4.537499 4.875197 4.051857 7.007780 0.000000 2.711450 3.942517 5.352961 6.179015 3.412051 3.789351 2.160951 1.105535 2.618846 2.912235 2.148595 4.182602 3.460965 2.606623 4.620960 4.006088 4.828083 5.381789 7.227968 1.784460 0.000000 4.498333 1.972000 2.744322 6.474934 1.025374 3.204696 2.176636 2.758254 3.307144 3.043757 3.122778 2.114074 2.881047 4.460278 4.107034 5.346567 5.196891 2.958474 6.858150 2.746790 3.803625 0.000000 4.133098 3.640052 5.111461 5.526106 2.841385 4.295506 2.190993 2.836452 3.495115 1.103200 2.695471 4.062228 3.212875 3.158428 4.025230 3.973474 4.345574 4.863123 6.344101 3.777199 3.341276 3.004061 0.000000 3.358318 4.744400 4.473695 7.317837 2.730062 3.355681 2.190876 3.544284 2.754130 1.103378 4.071848 3.433421 4.694542 4.654968 5.699029 5.656833 6.115341 5.957849 8.112484 4.341271 3.880142 3.368409 1.792758 0.000000 2.868108 4.836843 5.543610 6.572310 3.455886 3.943996 2.184050 2.828697 2.765007 1.104026 3.279063 4.330442 4.339514 3.433445 5.282073 4.546233 5.360102 6.226976 7.620594 3.855628 2.728224 4.028874 1.793928 1.793471 0.000000 2.745674 5.785128 2.710202 9.946935 3.215294 1.020018 3.354893 4.380421 2.147741 4.338229 5.781956 2.160667 6.394124 6.816493 7.788434 8.136113 8.559302 6.856140 10.645307 4.228402 4.582580 4.138477 5.257699 4.149521 4.756082 0.000000 4.610799 4.568536 7.214403 4.544525 4.942722 5.863270 3.733229 2.724246 4.625543 3.602594 2.164242 6.052088 3.410887 1.096256 3.908725 2.162192 3.421863 5.861716 5.849013 3.586040 2.327322 5.041656 3.450927 4.673907 3.140956 6.730531 0.000000 7.774880 2.728396 7.075082 2.765872 5.301726 7.402758 5.454165 4.771029 6.949680 5.632533 3.469723 6.538731 2.182486 3.904694 1.092191 3.446833 2.184293 2.532298 2.564399 4.927300 5.589777 4.461225 4.779806 6.393802 6.195266 8.387374 5.000907 0.000000 7.053676 5.327335 8.951589 2.571064 6.619002 8.026643 5.720582 4.737501 6.906658 5.351680 3.473356 7.909430 3.911210 2.189450 3.438665 1.093052 2.167629 6.197817 4.032240 5.459224 4.691330 6.385996 4.717844 6.345273 5.077605 8.970541 2.514028 4.341173 0.000000 7.640797 2.128959 5.933374 4.980098 4.828147 6.744557 5.410468 4.753794 6.663385 6.162525 4.042249 5.710549 2.761838 5.037383 2.856625 5.120267 4.183191 1.105864 4.721544 4.378527 5.714410 3.893582 5.622184 6.837902 6.890927 7.604201 6.029902 2.392257 6.135186 0.000000 7.603557 2.135929 5.549775 4.998128 4.378533 6.546878 5.141238 4.948637 6.525492 5.555683 4.195301 5.364822 2.844790 5.194811 2.873869 5.239717 4.241288 1.106874 4.659794 4.867920 6.002657 3.364437 4.862802 6.031899 6.429542 7.451934 6.213022 2.285293 6.259522 1.813002 0.000000 7.109330 2.051115 4.431137 6.320488 3.860267 5.720782 4.871969 4.702161 5.972433 5.735309 4.448772 4.478855 3.350414 5.717066 3.946317 6.112431 5.356618 1.100151 6.138587 4.254253 5.775432 2.900630 5.359162 6.170469 6.644732 6.501542 6.607808 3.626458 7.193278 1.805017 1.803493 0.000000 10.551226 6.316827 10.638450 2.047507 8.660537 10.684354 8.476443 7.660315 9.970043 8.233580 6.145984 9.987856 5.364895 5.709313 3.956566 4.430631 3.330019 6.137410 1.099643 8.035314 8.152886 7.936877 7.248819 9.026964 8.473716 11.694263 6.591983 3.658433 4.496012 5.758484 5.697593 7.203693 0.000000 9.533464 4.982947 9.132194 2.133833 7.251668 9.384325 7.264622 6.677740 8.808215 7.022063 5.224283 8.562115 4.228437 5.121263 2.875043 4.099998 2.784483 4.724770 1.107801 7.051531 7.347124 6.470068 5.995018 7.710116 7.446694 10.395574 6.125075 2.361099 4.533578 4.577059 4.110401 5.762978 1.803483 0.000000 9.712477 4.992143 9.409650 2.133928 7.601210 9.622714 7.569488 6.656807 9.035917 7.636100 5.219304 8.849061 4.229099 5.116875 2.876152 4.097896 2.783810 4.656190 1.107773 6.824234 7.262951 6.802315 6.737734 8.470822 7.999685 10.606431 6.116324 2.369210 4.529448 4.104596 4.392710 5.695039 1.803447 1.811931 0.000000 0.7532459 0.2052633 0.1707276 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= 214 215 215 215 215 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9503 LenP2D= 30909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.49D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 215 215 215 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -913.845905109443 -913.728464331405 0.117440778038 -914.118209790725 -0.389745459320 -914.186908625667 -0.068698834942 -914.230383459033 -0.043474833366 -914.243755341319 -0.013371882285 -914.244668177674 -0.000912836356 -914.244706081331 -0.000037903657 -914.244719738613 -0.000013657282 -914.244762516890 -0.000042778277 -914.244762540933 -0.000000024042 -914.244762892036 -0.000000351103 -914.244762987480 -0.000000095444 -914.244763009501 -0.000000022021 -914.244763011261 -0.000000001760 -914.244763011384 -0.000000000123 -914.244763011400 -0.000000000016 -914.244763011370 0.000000000031 -914.244763011 18 9.108391939157e+02 -5.072454186122e+03 1.779120981859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.16316336e+00 -8.55428457e-01 2.68477519e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022639346 0.068743656 0.026445957 -0.008857364 -0.009240707 0.001564355 -0.018692844 -0.068931278 -0.007858693 0.013686303 0.003579462 -0.003732985 -0.016002877 0.009465181 0.012571541 0.024302693 0.004907083 -0.007758001 -0.016037961 -0.011454309 -0.003867394 -0.003491590 0.001772686 0.018190994 0.015856172 -0.073843482 -0.025050360 0.004164502 0.008694895 -0.008325899 0.003880059 0.002434929 0.002362197 0.022192189 0.064299853 0.002337546 -0.004973875 0.014499700 -0.000169310 -0.003077263 0.006671683 0.000399872 0.001480121 -0.001040490 0.000230420 0.000342985 0.000548374 -0.000237827 -0.002641945 0.014134823 -0.000375848 -0.013248822 -0.001959568 0.004458577 0.007790623 0.011803819 -0.002717822 -0.001928352 0.001797350 -0.005802347 0.000552138 -0.001536783 -0.005380126 -0.002859558 -0.002343932 0.001035236 0.003054229 -0.001238660 0.000452357 -0.003859512 -0.002121901 -0.000023593 -0.000472094 0.004155749 0.002621347 -0.003453037 -0.001082551 0.001515685 -0.001599860 0.001673839 0.000891554 0.003491402 -0.006967969 -0.000509866 0.003555276 0.001905553 -0.000954461 0.006475425 -0.003847274 0.003931406 0.004522027 -0.005329707 -0.005921627 0.004165355 -0.007138407 -0.000619714 0.003560054 -0.007561681 -0.000457333 -0.000987321 -0.008066460 -0.004884460 0.001752067 -0.007383477 0.005638621 0.073843482 0.015791549 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -914.262855705691 -914.262869197967 -0.000013492276 -914.262869136470 0.000000061497 -914.262869238513 -0.000000102043 -914.262869250559 -0.000000012047 -914.262869253895 -0.000000003336 -914.262869254156 -0.000000000261 -914.262869254169 -0.000000000012 -914.262869254174 -0.000000000005 -914.262869254 9 9.099935395542e+02 -5.028860558108e+03 1.757781502548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817445 -18.804951 -18.755672 -18.740451 -14.046127 -14.019723 -10.033288 -10.017360 -9.983152 -9.979294 -9.970826 -9.969662 -9.963552 -9.923187 -9.922392 -9.917840 -9.915835 -9.909142 -9.894487 -0.988007 -0.980842 -0.980453 -0.955524 -0.891744 -0.824891 -0.792008 -0.733786 -0.704987 -0.693654 -0.667390 -0.650509 -0.620065 -0.603470 -0.585605 -0.560851 -0.549100 -0.529836 -0.501735 -0.473909 -0.467101 -0.456013 -0.444015 -0.437171 -0.431190 -0.424684 -0.421722 -0.416036 -0.407812 -0.389754 -0.389238 -0.378697 -0.367143 -0.361781 -0.357232 -0.353124 -0.341531 -0.334436 -0.330332 -0.326949 -0.321886 -0.315578 -0.306797 -0.292539 -0.269359 -0.244799 -0.233767 -0.226838 -0.220568 -0.210027 -0.195520 -0.054605 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1.089111 1.106755 1.118467 1.127286 1.143759 1.172684 1.178981 1.188781 1.200467 1.229423 1.248584 1.271856 1.354903 1.369932 1.435816 1.480141 1.505556 1.648164 1.717707 1.733693 1.820107 22.286356 22.374546 22.460793 22.491971 22.502250 22.539106 22.574836 22.600898 22.634534 22.663324 22.695189 22.701997 22.783398 31.447326 31.514706 41.521454 41.539389 41.554794 41.566667 29.116746 29.116398 29.117254 29.117858 22.043612 22.044404 15.959399 15.956052 15.955636 15.956632 15.958319 15.959159 15.958303 15.954431 15.952923 15.954752 15.956029 15.954122 15.955625 2.523462 2.514115 2.274470 2.620711 2.276475 2.038082 1.588062 1.621529 1.698828 1.671951 1.590685 1.576017 1.557894 1.621124 1.782566 1.501308 1.682820 1.592729 1.522677 1.515893 1.574621 1.538519 1.424236 1.300398 1.297480 1.170487 1.193703 1.193138 1.383847 1.427662 1.426464 2.154197 1.914365 1.312720 1.533459 1.366879 1.496535 1.553432 1.639165 1.347384 1.454390 1.693879 1.840540 2.195305 1.624490 2.144782 2.306103 1.587770 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2.724607 2.601557 2.745283 2.887748 2.771571 2.787343 2.714153 2.756158 2.778977 2.978806 2.702968 2.906739 2.863089 2.983825 2.931681 2.937403 2.902159 3.444067 3.230066 3.175742 3.783923 5.114370 5.191869 5.328486 5.471288 57.407572 57.397402 57.406734 57.390798 57.390553 57.409279 57.405933 57.410179 57.394523 57.397444 57.387187 57.398348 57.384373 80.073537 80.075961 105.842891 105.846410 105.842095 105.839886 9.099935395542D+02 PT3293.800S 2017-11-15T14:14:56.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.177717 -0.298400 -0.204386 -0.251052 -0.391539 -0.426920 0.222328 -0.603106 0.149126 -0.747015 0.376350 0.144852 0.194900 -0.345032 -0.552247 -0.409670 0.336528 -0.540413 -0.539061 0.238926 0.245419 0.343007 0.243633 0.242709 0.230857 0.339929 0.247280 0.264046 0.259586 0.230289 0.222489 0.259706 0.249887 0.222208 0.222503 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0.34797 0.35957 0.36594 0.37550 0.38348 0.38575 0.39268 0.39291 0.40134 0.40316 0.41406 0.42020 0.42806 0.44227 0.44670 0.45598 0.48366 0.48777 0.49474 0.49960 0.52333 0.52747 0.53678 0.54882 0.56542 0.57865 0.59191 0.60563 0.61413 0.63023 0.64276 0.65990 0.68135 0.69498 0.73043 0.76298 0.76564 0.77194 0.77579 0.78784 0.79164 0.80918 0.83034 0.83814 0.84600 0.85830 0.87282 0.87439 0.90257 0.91667 0.93958 0.95573 0.95725 0.97429 0.98200 0.99658 1.01922 1.03295 1.03862 1.04179 1.06481 1.08123 1.08911 1.10676 1.11847 1.12729 1.14376 1.17268 1.17898 1.18878 1.20047 1.22942 1.24858 1.27186 1.35490 1.36993 1.43582 1.48014 1.50556 1.64816 1.71771 1.73369 1.82011 22.28636 22.37455 22.46079 22.49197 22.50225 22.53911 22.57484 22.60090 22.63453 22.66332 22.69519 22.70200 22.78340 31.44733 31.51471 41.52145 41.53939 41.55479 41.56667 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81744 -18.80495 -18.75567 -18.74045 -14.04613 -14.01972 -10.03329 -10.01736 -9.98315 -9.97929 -9.97083 -9.96966 -9.96355 -9.92319 -9.92239 -9.91784 -9.91584 -9.90914 -9.89449 -0.98801 -0.98084 -0.98045 -0.95552 -0.89174 -0.82489 -0.79201 -0.73379 -0.70499 -0.69365 -0.66739 -0.65051 -0.62006 -0.60347 -0.58560 -0.56085 -0.54910 -0.52984 -0.50174 -0.47391 -0.46710 -0.45601 -0.44402 -0.43717 -0.43119 -0.42468 -0.42172 -0.41604 -0.40781 -0.38975 -0.38924 -0.37870 -0.36714 -0.36178 -0.35723 -0.35312 -0.34153 -0.33444 -0.33033 -0.32695 -0.32189 -0.31558 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0.01355 0.00142 0.00047 0.02522 -0.00114 -0.00938 0.03944 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13253 0.85915 0.97671 0.85074 1.28182 1.06039 1.03246 0.42603 0.23944 0.36370 1.13229 0.85943 0.93653 0.91598 1.16263 0.95773 1.31606 0.40153 0.15550 0.49471 1.13252 0.85920 0.97551 0.84207 1.23536 1.06018 1.08601 0.40256 0.25515 0.39644 1.13233 0.85935 0.94574 0.90227 1.02049 1.11244 1.29604 0.22894 0.29592 0.46511 1.15914 0.83114 0.82110 0.74377 0.97924 0.95880 1.18295 0.15209 0.10922 0.45832 1.15918 0.83108 0.83218 0.71129 1.00371 0.97771 1.13687 0.21160 0.08019 0.45739 1.17442 0.81392 0.73591 0.52791 0.88854 0.76638 0.88950 0.02723 -0.08562 0.05517 1.17425 0.81409 0.71959 0.71642 0.84794 0.95459 0.87600 0.05879 0.26960 0.15323 1.17456 0.81398 0.79076 0.23944 0.88784 0.84937 0.74036 0.13483 0.05980 0.15940 1.17424 0.81424 0.72523 0.71798 0.93132 0.91712 0.86556 0.21675 0.19127 0.16082 1.17431 0.81394 0.74633 0.40253 0.89400 0.89580 0.81810 -0.11061 -0.24498 0.20233 1.17449 0.81444 0.79270 0.13256 0.85469 0.85807 0.78279 0.18978 0.08102 0.16876 1.17446 0.81374 0.76793 0.38912 0.88836 0.80945 0.82620 0.01602 -0.08035 0.18804 1.17441 0.81401 0.75369 0.55210 0.91564 0.93032 0.76235 0.08710 0.14476 0.24229 1.17421 0.81404 0.73669 0.54934 0.89865 0.92598 0.84568 0.11368 0.13889 0.31394 1.17431 0.81410 0.74568 0.55234 0.91732 0.91661 0.80460 0.08831 0.13258 0.23920 1.17447 0.81394 0.77479 0.33667 0.76118 0.96088 0.80390 -0.02307 -0.10446 0.18220 1.17435 0.81430 0.74811 0.69194 0.93616 0.72827 0.96830 0.19888 0.08727 0.18583 1.17435 0.81432 0.74828 0.68823 0.90723 0.77101 0.95751 0.19448 0.09976 0.18228 0.50889 0.25875 0.50982 0.24379 0.47422 0.15363 0.50878 0.25511 0.50973 0.25707 0.50737 0.25581 0.48325 0.17142 0.51558 0.24103 0.51480 0.23016 0.51093 0.23402 0.51101 0.25662 0.51196 0.26616 0.51152 0.23229 0.51247 0.23616 0.51179 0.26867 0.51176 0.26854 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.222967 -0.332380 -0.244998 -0.258640 -0.395777 -0.401216 0.206627 -0.584502 0.149659 -0.714532 0.408249 0.150705 0.207024 -0.376655 -0.511093 -0.385049 0.319505 -0.533403 -0.537454 0.232358 0.246392 0.372156 0.236108 0.233198 0.236818 0.345332 0.243391 0.255045 0.255049 0.232371 0.221875 0.256189 0.251370 0.219541 0.219702 0.00000 2.35536740e+00 -9.61047006e-01 -1.54227201e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9867 -2.4427 -0.3920 6.4778 -112.0725 -115.7542 -112.6763 -16.2962 -2.0804 -2.4540 1.4285 -2.2532 0.8247 -16.2962 -2.0804 -2.4540 80.5946 -14.3112 -8.3411 91.0769 -35.4069 -12.5547 -9.6105 -5.0435 -0.9536 15.4344 -5343.5497 -1565.2218 -367.2107 -348.1159 -71.8768 -59.8176 -23.1781 48.9466 -2.4636 -1535.8450 -1059.8728 -331.3136 -25.6305 39.3434 -20.8566 0 -914.2628693 3.428E-9 1.348E-5 1.0620882,-1.6752183,0.6131302,-12.1158175,-1.5467337,-1.8244673 C01 [X(C13H16N2O4)] 2.3553674 -0.961047 -0.1542272 @ 0.000000980 0.000009133 -0.000003483 0.000005724 0.000031756 -0.000042494 -0.000007811 -0.000023444 -0.000005887 -0.000003871 0.000011907 0.000006224 0.000006039 0.000016698 -0.000007056 0.000003295 0.000003239 -0.000009252 0.000016715 0.000013894 0.000021574 -0.000038119 -0.000005565 -0.000007428 -0.000004908 -0.000056045 0.000015351 0.000004317 0.000008957 -0.000018837 0.000017419 -0.000011582 -0.000003909 0.000017558 0.000045943 0.000018309 -0.000022371 -0.000029738 0.000032381 -0.000006183 0.000004390 0.000000651 -0.000001417 0.000009507 -0.000009702 0.000010902 0.000001836 0.000001506 -0.000006532 -0.000016489 -0.000004777 0.000015952 -0.000000506 0.000024656 0.000008379 -0.000013808 -0.000006794 0.000009679 -0.000000375 -0.000002782 0.000003011 -0.000001576 0.000003363 -0.000010968 -0.000012201 0.000008202 -0.000003935 0.000000719 0.000001298 0.000001116 0.000001767 0.000004699 -0.000001749 -0.000004542 0.000001510 0.000002364 0.000000673 -0.000000623 0.000001448 -0.000001958 0.000000217 -0.000009867 -0.000004790 -0.000000136 -0.000002645 -0.000001023 -0.000001613 0.000001865 0.000005669 -0.000009754 -0.000003235 0.000000755 -0.000001444 -0.000002031 0.000007190 -0.000001135 -0.000003784 0.000002088 0.000000023 -0.000000143 0.000004095 0.000003424 0.000002808 0.000003426 -0.000006279 248.15009999999984 AuxInfo=1/0/N:10,19,18,14,16,15,8,11,17,13,9,12,7,6,5,1,3,4,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:35O1OO1ONNCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s6s7;s7;s8;s3s5s6;s2s11;s11;s13;s14;s4s15s16;s2;s4;s8;s8;s5;s10;s10;s10;s6;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000205835 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.15009999999984 0 1 AuxInfo=1/0/N:10,19,18,14,16,15,8,11,17,13,9,12,7,6,5,1,3,4,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:35O1OO1ONNCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s6s7;s7;s8;s3s5s6;s2s11;s11;s13;s14;s4s15s16;s2;s4;s8;s8;s5;s10;s10;s10;s6;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7834.inp" -scrdir="/scratch/" chk=000205835-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 000205835 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000051 0.000017 0.014889 0.003675 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.755885e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1446.8226662126 222 520 222 70 70 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.15009999999984 AuxInfo=1/0/N:10,19,18,14,16,15,8,11,17,13,9,12,7,6,5,1,3,4,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:35O1OO1ONNCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s6s7;s7;s8;s3s5s6;s2s11;s11;s13;s14;s4s15s16;s2;s4;s8;s8;s5;s10;s10;s10;s6;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.644830 0.000000 4.718067 4.450697 0.000000 8.601710 4.962400 9.206398 0.000000 3.579775 2.828323 2.386343 7.063759 0.000000 2.376460 4.845676 2.395196 8.942888 2.244952 0.000000 2.515151 3.307636 3.620030 6.669747 1.480423 2.361835 0.000000 3.124974 2.878431 4.595692 5.780754 2.531004 3.464572 1.570681 0.000000 1.255257 4.642574 3.559030 8.111363 2.354547 1.394434 1.557872 2.552758 0.000000 3.097180 4.064636 4.656804 6.432741 2.514339 3.428716 1.546518 2.586344 2.524220 0.000000 4.499044 2.408643 5.552239 4.261641 3.319179 4.811737 2.624116 1.521589 3.941447 3.027011 0.000000 3.576455 3.919088 1.255646 8.410461 1.383413 1.439553 2.398449 3.484517 2.364173 3.501365 4.546537 0.000000 5.616169 1.416970 5.530233 3.756443 3.494078 5.405712 3.386265 2.590406 4.832630 3.807960 1.422853 4.760609 0.000000 5.053412 3.692988 6.876222 3.678519 4.573439 5.876362 3.617807 2.548609 4.793368 3.571604 1.418150 5.800543 2.417236 0.000000 6.903184 2.475208 6.802431 2.490293 4.802991 6.790847 4.695965 3.893947 6.179664 4.835473 2.484608 6.098439 1.415683 2.812518 0.000000 6.438351 4.234285 7.945265 2.383507 5.642457 7.169132 4.860853 3.861008 6.140622 4.640143 2.479814 6.946036 2.818246 1.406655 2.455299 0.000000 7.246518 3.754382 7.908822 1.402210 5.732568 7.560036 5.299148 4.382609 6.730158 5.180050 2.862125 7.068557 2.441761 2.431570 1.417001 1.414123 0.000000 7.040782 1.467961 5.057647 5.221709 3.949426 5.979619 4.695588 4.330335 5.979044 5.392486 3.751157 4.852235 2.480433 4.893566 2.875133 5.132837 4.289897 0.000000 9.603366 5.218445 9.551129 1.464192 7.599190 9.638281 7.468843 6.666847 8.970103 7.311812 5.167537 8.914202 4.299618 4.886997 2.884930 3.726439 2.456364 5.062092 0.000000 3.499226 2.735182 4.251246 6.258396 2.626027 3.401867 2.174339 1.106894 2.832162 3.509208 2.171339 3.307901 2.837521 3.329348 4.188087 4.537499 4.875197 4.051857 7.007780 0.000000 2.711450 3.942517 5.352961 6.179015 3.412051 3.789351 2.160951 1.105535 2.618846 2.912235 2.148595 4.182602 3.460965 2.606624 4.620961 4.006089 4.828083 5.381789 7.227969 1.784460 0.000000 4.498332 1.972001 2.744321 6.474933 1.025373 3.204695 2.176636 2.758253 3.307144 3.043757 3.122777 2.114074 2.881048 4.460278 4.107034 5.346567 5.196891 2.958475 6.858150 2.746789 3.803625 0.000000 4.133098 3.640052 5.111460 5.526106 2.841385 4.295506 2.190993 2.836452 3.495116 1.103200 2.695472 4.062228 3.212876 3.158429 4.025231 3.973475 4.345575 4.863123 6.344102 3.777200 3.341276 3.004060 0.000000 3.358318 4.744401 4.473695 7.317837 2.730063 3.355682 2.190876 3.544284 2.754131 1.103379 4.071848 3.433421 4.694543 4.654968 5.699029 5.656834 6.115341 5.957849 8.112484 4.341272 3.880142 3.368409 1.792758 0.000000 2.868108 4.836843 5.543609 6.572310 3.455886 3.943995 2.184049 2.828696 2.765007 1.104025 3.279063 4.330441 4.339515 3.433445 5.282073 4.546234 5.360103 6.226976 7.620594 3.855628 2.728224 4.028873 1.793928 1.793470 0.000000 2.745673 5.785128 2.710202 9.946934 3.215294 1.020018 3.354893 4.380421 2.147741 4.338230 5.781956 2.160666 6.394124 6.816493 7.788434 8.136113 8.559302 6.856141 10.645307 4.228402 4.582580 4.138476 5.257699 4.149521 4.756081 0.000000 4.610799 4.568536 7.214402 4.544525 4.942722 5.863270 3.733229 2.724247 4.625543 3.602594 2.164242 6.052088 3.410887 1.096257 3.908725 2.162192 3.421862 5.861716 5.849013 3.586040 2.327322 5.041655 3.450927 4.673907 3.140956 6.730530 0.000000 7.774880 2.728397 7.075081 2.765871 5.301726 7.402758 5.454165 4.771029 6.949681 5.632533 3.469722 6.538732 2.182486 3.904693 1.092191 3.446833 2.184293 2.532299 2.564399 4.927300 5.589777 4.461226 4.779807 6.393802 6.195266 8.387375 5.000907 0.000000 7.053676 5.327336 8.951588 2.571064 6.619003 8.026642 5.720582 4.737502 6.906658 5.351680 3.473356 7.909430 3.911210 2.189450 3.438666 1.093052 2.167630 6.197817 4.032241 5.459224 4.691330 6.385996 4.717845 6.345273 5.077605 8.970541 2.514028 4.341173 0.000000 7.640797 2.128958 5.933373 4.980098 4.828146 6.744557 5.410468 4.753794 6.663385 6.162525 4.042248 5.710549 2.761838 5.037383 2.856625 5.120267 4.183192 1.105863 4.721544 4.378527 5.714410 3.893582 5.622184 6.837902 6.890927 7.604201 6.029902 2.392257 6.135187 0.000000 7.603557 2.135929 5.549775 4.998128 4.378533 6.546878 5.141238 4.948637 6.525493 5.555684 4.195301 5.364823 2.844790 5.194811 2.873869 5.239717 4.241289 1.106874 4.659795 4.867920 6.002657 3.364438 4.862802 6.031899 6.429542 7.451934 6.213022 2.285294 6.259523 1.813002 0.000000 7.109330 2.051115 4.431137 6.320488 3.860266 5.720782 4.871969 4.702161 5.972433 5.735310 4.448772 4.478855 3.350414 5.717066 3.946317 6.112432 5.356618 1.100151 6.138587 4.254253 5.775433 2.900631 5.359162 6.170470 6.644731 6.501543 6.607808 3.626458 7.193279 1.805017 1.803493 0.000000 10.551226 6.316827 10.638449 2.047507 8.660537 10.684353 8.476442 7.660315 9.970043 8.233579 6.145984 9.987856 5.364894 5.709312 3.956565 4.430631 3.330019 6.137409 1.099642 8.035313 8.152886 7.936877 7.248819 9.026964 8.473716 11.694263 6.591982 3.658432 4.496012 5.758484 5.697593 7.203692 0.000000 9.533464 4.982947 9.132194 2.133833 7.251669 9.384325 7.264622 6.677740 8.808216 7.022063 5.224283 8.562115 4.228437 5.121263 2.875043 4.099998 2.784483 4.724770 1.107801 7.051531 7.347124 6.470068 5.995018 7.710116 7.446694 10.395574 6.125075 2.361099 4.533579 4.577059 4.110402 5.762978 1.803483 0.000000 9.712476 4.992143 9.409649 2.133928 7.601210 9.622713 7.569488 6.656807 9.035917 7.636099 5.219304 8.849061 4.229099 5.116875 2.876152 4.097896 2.783810 4.656190 1.107773 6.824233 7.262951 6.802315 6.737734 8.470822 7.999685 10.606431 6.116324 2.369210 4.529449 4.104596 4.392710 5.695038 1.803447 1.811931 0.000000 C13H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.15009999999984 AuxInfo=1/0/N:10,19,18,14,16,15,8,11,17,13,9,12,7,6,5,1,3,4,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:35O1OO1ONNCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s6s7;s7;s8;s3s5s6;s2s11;s11;s13;s14;s4s15s16;s2;s4;s8;s8;s5;s10;s10;s10;s6;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7532459 0.2052633 0.1707276 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= 10731 NPrTT= 55062 LenC2= 9503 LenP2D= 30909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.49D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 213 214 214 214 214 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -913.867870048868 -913.646545890819 0.221324158049 -914.114763698737 -0.468217807918 -914.235734474457 -0.120970775720 -914.252093165187 -0.016358690730 -914.262077366650 -0.009984201463 -914.262832735744 -0.000755369093 -914.262875169487 -0.000042433744 -914.262888749639 -0.000013580152 -914.262866058179 0.000022691460 -914.262865657672 0.000000400507 -914.262866468979 -0.000000811307 -914.262866516152 -0.000000047173 -914.262866559437 -0.000000043286 -914.262866562512 -0.000000003075 -914.262866562609 -0.000000000097 -914.262866562636 -0.000000000027 -914.262866562635 0.000000000001 -914.262866563 18 9.099935308606e+02 -5.028860506001e+03 1.757781442365e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922932. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 3.62D+02 8.41D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.28D+02 2.71D+00. 105 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 5.21D-01 6.05D-02. 105 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 3.06D-04 1.48D-03. 76 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 5.64D-08 1.82D-05. 11 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 6.01D-12 3.14D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.51D-15 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 509 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.038 -7.506 182.708 13.633 3.937 97.839 368.009 -29.047 379.807 36.352 15.782 156.663 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2773.200S 2017-11-15T14:26:37.000+01:00 -18.81744 -18.80495 -18.75567 -18.74045 -14.04613 -14.01973 -10.03329 -10.01736 -9.98315 -9.97929 -9.97083 -9.96966 -9.96355 -9.92319 -9.92239 -9.91784 -9.91583 -9.90915 -9.89449 -0.98801 -0.98084 -0.98045 -0.95552 -0.89174 -0.82489 -0.79201 -0.73379 -0.70499 -0.69366 -0.66739 -0.65051 -0.62007 -0.60347 -0.58561 -0.56085 -0.54910 -0.52984 -0.50174 -0.47391 -0.46710 -0.45601 -0.44402 -0.43717 -0.43119 -0.42469 -0.42172 -0.41604 -0.40781 -0.38975 -0.38924 -0.37870 -0.36714 -0.36178 -0.35723 -0.35313 -0.34153 -0.33444 -0.33033 -0.32695 -0.32189 -0.31558 -0.30680 -0.29254 -0.26936 -0.24480 -0.23377 -0.22684 -0.22057 -0.21003 -0.19552 -0.05460 -0.04503 -0.03664 0.01008 0.01879 0.03128 0.06177 0.06626 0.07913 0.08225 0.08999 0.09551 0.09730 0.11661 0.11864 0.12583 0.13527 0.13939 0.14318 0.14887 0.15055 0.15302 0.15684 0.16137 0.16765 0.17327 0.17415 0.18480 0.18707 0.19147 0.20847 0.21244 0.21840 0.22483 0.23231 0.24390 0.24625 0.24874 0.25915 0.26759 0.27328 0.27916 0.28979 0.29450 0.29810 0.30104 0.31580 0.31947 0.32841 0.33498 0.34796 0.35957 0.36593 0.37550 0.38347 0.38575 0.39267 0.39290 0.40134 0.40315 0.41404 0.42021 0.42805 0.44225 0.44669 0.45598 0.48365 0.48777 0.49474 0.49959 0.52333 0.52746 0.53678 0.54882 0.56541 0.57864 0.59191 0.60563 0.61414 0.63024 0.64276 0.65989 0.68136 0.69498 0.73044 0.76298 0.76564 0.77194 0.77579 0.78784 0.79164 0.80918 0.83034 0.83814 0.84600 0.85830 0.87282 0.87439 0.90257 0.91667 0.93958 0.95574 0.95724 0.97429 0.98200 0.99658 1.01922 1.03294 1.03862 1.04179 1.06480 1.08123 1.08911 1.10675 1.11846 1.12729 1.14375 1.17268 1.17898 1.18878 1.20046 1.22942 1.24858 1.27185 1.35490 1.36994 1.43582 1.48014 1.50556 1.64817 1.71771 1.73369 1.82010 22.28635 22.37455 22.46079 22.49197 22.50225 22.53910 22.57483 22.60090 22.63453 22.66332 22.69519 22.70199 22.78340 31.44733 31.51470 41.52145 41.53939 41.55479 41.56667 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.222965 -0.332382 -0.245001 -0.258640 -0.395774 -0.401209 0.206599 -0.584451 0.149651 -0.714513 0.408246 0.150707 0.207030 -0.376692 -0.511125 -0.385034 0.319546 -0.533416 -0.537448 0.232342 0.246374 0.372152 0.236106 0.233200 0.236814 0.345330 0.243405 0.255050 0.255046 0.232374 0.221879 0.256191 0.251373 0.219540 0.219698 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N C C C C C C C C C C C C C -0.222965 -0.332382 -0.245001 -0.258640 -0.023623 -0.055879 0.206599 -0.105735 0.149651 -0.008393 0.408246 0.150707 0.207030 -0.133287 -0.256076 -0.129988 0.319546 0.177029 0.153163 0.00000 2.35235661e+00 9.75234290e-01 1.03625393e-01 2.26038041e+02 -7.50637435e+00 1.82707603e+02 1.36329683e+01 3.93716741e+00 9.78393487e+01 -7.3143 -6.3506 -0.0012 -0.0005 0.0003 4.8907 28.9443 39.3905 57.3060 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8949 39.3865 57.3012 84.1205 95.6581 116.6441 146.1482 165.5806 166.8294 171.4198 190.7596 208.7547 227.4575 239.4087 260.1517 273.1951 290.4020 324.9102 348.7426 379.7525 428.1748 445.1342 465.1548 485.8445 525.2603 534.5828 586.9961 603.4395 610.8698 615.9150 634.2545 659.5572 684.9951 698.5322 717.7622 734.0288 760.9476 794.4514 823.3000 833.8203 889.7473 891.9803 926.9043 953.8710 957.8022 980.1489 986.4448 1008.2525 1083.9519 1104.9951 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