Gaussian 09 GINC-KIMIK2107 CBGUSER 000151413 EM64L-G09RevD.01 30-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 257.09516099999985 0 1 AuxInfo=1/0/N:16,17,11,12,14,15,9,10,13,8,18,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,18.4/rA:34P4OOOO1O1NC3C3C3CCC3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;;s9s13;s10s13;s11;s12;s6s7s13;s11;s11;s12;s12;s9;s10;s14;s15;s16;s16;s16;s17;s17;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24295.inp" -scrdir="/scratch/" chk=000151413.chk nprocshared=8 mem=21GB #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 000151413 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 31 16 16 16 16 16 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 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 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 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 (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 1 1 1 1 2 3 4 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 2 3 4 5 8 11 12 18 18 33 34 9 10 14 23 15 24 16 19 20 17 21 22 14 15 18 25 26 27 28 29 30 31 32 1.6156 1.6208 1.6218 1.5026 1.3687 1.417 1.4174 1.2436 1.3919 1.0116 1.0153 1.3911 1.3909 1.3948 1.084 1.3949 1.0864 1.5139 1.0946 1.094 1.5138 1.0942 1.0937 1.3948 1.3949 1.4543 1.0833 1.0868 1.0935 1.095 1.095 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 18 18 33 2 2 9 8 8 14 8 8 15 3 3 3 16 16 19 4 4 4 17 17 21 14 14 15 9 9 13 10 10 13 11 11 11 27 27 28 12 12 12 30 30 31 6 6 7 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 3 4 5 4 5 5 8 11 12 33 34 34 9 10 10 14 23 23 15 24 24 16 19 20 19 20 20 17 21 22 21 22 22 15 18 18 13 25 25 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 7 13 13 104.1289 103.4248 115.0128 104.0314 115.2834 113.5624 125.0078 118.4224 120.0503 126.0188 119.2498 114.7313 119.7201 119.7348 120.5451 119.7286 122.8595 117.4115 119.7271 120.4937 119.7792 109.0093 109.0817 109.7862 110.1165 110.1506 108.6807 109.0142 109.3997 109.8854 109.8621 109.9624 108.7053 120.0002 120.0036 119.9963 119.9997 116.0328 123.9675 119.9995 118.6233 121.3772 110.9414 110.5798 110.6149 108.8502 108.8549 106.8873 110.9408 110.5863 110.6278 108.831 108.8408 106.9015 120.8458 121.4198 117.7283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 33 33 34 34 2 2 10 10 2 2 9 9 8 8 23 23 8 8 24 24 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 15 15 18 18 14 14 18 18 14 14 15 15 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 2 2 2 3 3 3 4 4 4 8 8 11 11 11 12 12 12 18 18 18 18 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 8 8 8 11 11 11 12 12 12 9 10 16 19 20 17 21 22 6 13 6 13 14 23 14 23 15 24 15 24 13 25 13 25 13 26 13 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 9 25 9 25 10 26 10 26 6 7 6 7 -67.1136 -175.6026 60.0035 -173.0504 -65.0104 60.0009 54.6687 -53.8933 -179.9979 0.0001 -179.9703 -179.9967 -59.7256 59.2624 179.9965 -59.848 59.4227 179.7214 0.6055 -0.433 -179.5488 -179.9769 0.2727 -0.0067 -179.7571 179.9762 -0.039 0.006 179.9909 0.0059 -179.9709 179.7697 -0.2071 -0.0045 179.9807 -179.9894 -0.0042 179.6903 -59.4313 58.7824 60.0586 -179.063 -60.8493 -59.7924 61.086 179.2997 179.7914 -59.3504 58.8931 59.9215 -179.2203 -60.9769 -59.6821 61.1761 179.4196 -0.0044 179.9704 -179.9999 -0.0251 0.0037 -179.9811 179.9992 0.0144 -179.1134 -0.003 0.891 -179.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 204 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 34 34 34 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= 10440 NPrTT= 52428 LenC2= 8987 LenP2D= 28115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.35D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00134 0.00303 0.00521 0.00550 0.00617 0.00666 0.01480 0.01739 0.01822 0.01922 0.02097 0.02147 0.02165 0.02180 0.02193 0.02217 0.02304 0.02324 0.02464 0.04863 0.05104 0.05561 0.05618 0.05683 0.05708 0.05715 0.05831 0.05846 0.10906 0.11242 0.11710 0.12088 0.13369 0.13492 0.13735 0.14995 0.15216 0.15607 0.15833 0.15959 0.15968 0.15998 0.16002 0.16013 0.16041 0.16084 0.16130 0.16164 0.16366 0.19440 0.21230 0.21798 0.21938 0.22070 0.22956 0.24209 0.24742 0.25027 0.25379 0.27520 0.30568 0.30989 0.31181 0.31931 0.34134 0.34228 0.34240 0.34242 0.34303 0.34323 0.34346 0.34383 0.34413 0.34744 0.35179 0.35276 0.35659 0.35878 0.36256 0.37473 0.39601 0.42684 0.42808 0.43580 0.45150 0.46169 0.46286 0.46638 0.46903 0.47403 0.47977 0.48528 0.53883 0.65801 0.85908 RFO step: Lambda=-4.38376895D-09. 1 2 0.00133125 0.00000098 0.00000057 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.29679 3.26640 3.22195 2.99298 2.68370 2.83758 2.84143 2.40100 2.62229 1.92206 1.92595 2.67234 2.66848 2.66521 2.06890 2.65766 2.06665 2.88156 2.08887 2.08996 2.88018 2.08624 2.09015 2.68126 2.68162 2.84770 2.07170 2.06852 2.08991 2.08461 2.08401 2.08989 2.08409 2.08400 1.72942 1.72647 2.07746 1.87725 2.02273 1.99061 2.14987 2.07143 2.10261 2.15035 2.05081 2.07745 2.13504 2.02899 2.11819 2.07118 2.10068 2.11132 2.07923 2.08131 2.12264 1.85128 1.90131 1.88931 1.96179 1.95362 1.90402 1.84312 1.88562 1.89725 1.96241 1.96107 1.91079 2.07484 2.16338 2.04485 2.11347 2.05657 2.11284 2.10938 2.11462 2.05911 1.91364 1.93475 1.93293 1.89203 1.89518 1.89436 1.91332 1.93616 1.92999 1.89566 1.89345 1.89437 2.11190 2.12720 2.04406 -1.35893 3.01253 0.84861 2.65043 -1.84495 0.40588 0.86397 -0.92594 3.08825 -0.69002 2.49820 -2.81133 -0.69586 1.37247 3.04154 -1.13832 0.93373 3.01925 -0.11572 -0.01839 3.12982 -3.09155 0.05220 0.00106 -3.13837 3.08920 -0.05544 -0.00625 3.13230 0.00904 -3.10621 -3.13473 0.03321 0.00143 3.12928 -3.13704 -0.00920 -3.11955 -1.03126 1.07257 1.08756 -3.10733 -1.00351 -1.06249 1.02581 3.12963 3.12181 -1.06788 1.03493 1.06947 -3.12022 -1.01741 -1.09571 0.99778 3.10059 -0.01369 3.10071 -3.13813 -0.02373 0.00834 -3.11993 3.13395 0.00568 2.87576 -0.27252 -0.24896 2.88595 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 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 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00033 0.00038 0.00036 -0.00080 -0.00077 -0.00076 0.00013 0.00008 0.00008 -0.00018 -0.00022 0.00196 0.00201 0.00199 0.00018 0.00018 0.00018 0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00005 0.00003 -0.00001 0.00005 0.00004 0.00001 0.00000 -0.00002 -0.00004 0.00003 0.00000 -0.00006 0.00002 -0.00005 0.00003 0.00022 0.00020 0.00020 0.00015 0.00013 0.00013 0.00013 0.00011 0.00011 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00007 -0.00001 0.00004 -0.00003 -0.00004 -0.00006 -0.00001 -0.00003 -0.00002 0.00000 -0.00003 0.00002 0.00000 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00003 -0.00011 -0.00009 0.00002 0.00007 0.00001 0.00004 -0.00004 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 0.00004 0.00003 -0.00010 0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00004 0.00002 0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00031 0.00037 0.00033 -0.00084 -0.00080 -0.00077 0.00001 -0.00007 -0.00007 -0.00020 -0.00020 0.00197 0.00202 0.00201 0.00026 0.00026 0.00027 0.00017 0.00016 0.00001 0.00000 -0.00005 -0.00003 -0.00005 -0.00003 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00004 -0.00003 0.00005 -0.00002 0.00016 0.00015 0.00016 0.00009 0.00008 0.00009 0.00006 0.00004 0.00005 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006 -0.00002 -0.00002 -0.00002 0.00006 0.00007 0.00003 0.00004 -0.00008 -0.00001 -0.00005 0.00002 0.00020 0.00020 0.00017 0.00018 3.29667 3.26647 3.22192 2.99299 2.68375 2.83762 2.84151 2.40100 2.62228 1.92205 1.92595 2.67234 2.66846 2.66521 2.06890 2.65766 2.06664 2.88156 2.08887 2.08995 2.88017 2.08623 2.09014 2.68127 2.68161 2.84771 2.07170 2.06852 2.08991 2.08461 2.08401 2.08989 2.08409 2.08400 1.72950 1.72650 2.07735 1.87717 2.02275 1.99067 2.14989 2.07147 2.10257 2.15035 2.05080 2.07746 2.13501 2.02899 2.11822 2.07117 2.10066 2.11135 2.07922 2.08132 2.12265 1.85132 1.90135 1.88921 1.96179 1.95361 1.90405 1.84310 1.88560 1.89721 1.96243 1.96109 1.91082 2.07485 2.16338 2.04483 2.11346 2.05657 2.11285 2.10938 2.11463 2.05910 1.91363 1.93475 1.93294 1.89202 1.89518 1.89436 1.91333 1.93615 1.92999 1.89566 1.89345 1.89438 2.11191 2.12719 2.04407 -1.35862 3.01291 0.84894 2.64959 -1.84575 0.40511 0.86398 -0.92601 3.08818 -0.69022 2.49800 -2.80936 -0.69384 1.37448 3.04180 -1.13806 0.93400 3.01942 -0.11556 -0.01839 3.12983 -3.09160 0.05218 0.00101 -3.13840 3.08923 -0.05542 -0.00622 3.13232 0.00905 -3.10621 -3.13474 0.03319 0.00147 3.12924 -3.13699 -0.00922 -3.11939 -1.03111 1.07272 1.08765 -3.10725 -1.00342 -1.06243 1.02585 3.12968 3.12185 -1.06785 1.03496 1.06953 -3.12017 -1.01736 -1.09573 0.99776 3.10057 -0.01363 3.10078 -3.13810 -0.02369 0.00826 -3.11994 3.13389 0.00569 2.87596 -0.27232 -0.24879 2.88612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.007232 0.001331 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.366979e-09 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 1 1 1 1 2 3 4 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 2 3 4 5 8 11 12 18 18 33 34 9 10 14 23 15 24 16 19 20 17 21 22 14 15 18 25 26 27 28 29 30 31 32 1.7446 1.7285 1.705 1.5838 1.4202 1.5016 1.5036 1.2706 1.3877 1.0171 1.0192 1.4141 1.4121 1.4104 1.0948 1.4064 1.0936 1.5249 1.1054 1.106 1.5241 1.104 1.1061 1.4189 1.4191 1.5069 1.0963 1.0946 1.1059 1.1031 1.1028 1.1059 1.1029 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 18 18 33 2 2 9 8 8 14 8 8 15 3 3 3 16 16 19 4 4 4 17 17 21 14 14 15 9 9 13 10 10 13 11 11 11 27 27 28 12 12 12 30 30 31 6 6 7 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 3 4 5 4 5 5 8 11 12 33 34 34 9 10 10 14 23 23 15 24 24 16 19 20 19 20 20 17 21 22 21 22 22 15 18 18 13 25 25 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 7 13 13 99.0883 98.9192 119.0295 107.5587 115.894 114.0533 123.1786 118.6844 120.4709 123.2058 117.5025 119.0289 122.3288 116.2526 121.3633 118.6701 120.3599 120.9699 119.1314 119.2501 121.6183 106.0708 108.9373 108.2496 112.4021 111.9341 109.0924 105.6032 108.0382 108.7044 112.4377 112.361 109.4801 118.8795 123.9525 117.1612 121.0928 117.8326 121.057 120.8585 121.1588 117.9781 109.6434 110.8529 110.7488 108.4051 108.5858 108.539 109.6251 110.9336 110.5801 108.6135 108.4869 108.5396 121.0031 121.8795 117.1163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 33 33 34 34 2 2 10 10 2 2 9 9 8 8 23 23 8 8 24 24 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 15 15 18 18 14 14 18 18 14 14 15 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 2 2 2 3 3 3 4 4 4 8 8 11 11 11 12 12 12 18 18 18 18 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 8 8 8 11 11 11 12 12 12 9 10 16 19 20 17 21 22 6 13 6 13 14 23 14 23 15 24 15 24 13 25 13 25 13 26 13 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 9 25 9 25 10 26 10 26 6 7 6 -77.8607 172.6055 48.622 151.8587 -105.708 23.2553 49.5018 -53.0524 176.9437 -39.5352 143.1365 -161.0776 -39.87 78.6367 174.2675 -65.221 53.4989 172.9901 -6.6302 -1.0539 179.3257 -177.1329 2.9911 0.0608 -179.8152 176.9983 -3.1762 -0.3578 179.4677 0.5182 -177.9725 -179.6066 1.9027 0.082 179.2943 -179.7392 -0.5269 -178.7372 -59.0867 61.4535 62.3124 -178.037 -57.4968 -60.876 58.7745 179.3147 178.8667 -61.185 59.2971 61.2761 -178.7756 -58.2935 -62.7798 57.1685 177.6506 -0.7842 177.6577 -179.8018 -1.3599 0.4778 -178.7589 179.5619 0.3252 164.769 -15.6143 -14.2642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 257.09516099999985 AuxInfo=1/0/N:16,17,11,12,14,15,9,10,13,8,18,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,18.4/rA:34P4OOOO1O1NC3C3C3CCC3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;;s9s13;s10s13;s11;s12;s6s7s13;s11;s11;s12;s12;s9;s10;s14;s15;s16;s16;s16;s17;s17;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.615560 0.000000 1.620844 2.552562 0.000000 1.621831 2.541065 2.555810 0.000000 1.502642 2.630751 2.639221 2.614701 0.000000 7.565579 6.342696 7.694494 8.868140 7.811639 0.000000 7.179925 6.372878 7.097537 8.699105 7.155259 2.293200 0.000000 2.649614 1.368696 3.190102 3.871089 3.286734 4.998514 5.036992 0.000000 2.987403 2.386708 3.173793 4.516574 3.199890 4.769181 4.194242 1.391107 0.000000 3.913932 2.386733 4.441762 4.891300 4.586237 4.197435 4.852325 1.390930 2.415904 0.000000 2.611779 3.888177 1.417006 3.098405 3.214384 8.944179 8.126137 4.574496 4.382556 5.853000 0.000000 2.634691 3.011788 3.021177 1.417392 3.921774 9.144350 9.199322 4.302759 5.148183 5.079468 3.579258 0.000000 5.247066 4.150766 5.400702 6.623264 5.498712 2.355192 2.436328 2.782070 2.415897 2.416023 6.654360 7.018417 0.000000 4.381527 3.658494 4.425353 5.905044 4.469029 3.603999 2.799440 2.409391 1.394836 2.789720 5.559264 6.473586 1.394807 0.000000 5.058916 3.658557 5.407459 6.196432 5.546803 2.803795 3.713411 2.409305 2.789649 1.394933 6.779160 6.419145 1.394857 2.415922 0.000000 3.918152 4.904724 2.386855 4.431088 4.595206 9.196082 8.274484 5.355875 5.027010 6.521153 1.513850 4.582628 7.045993 5.980727 7.281789 0.000000 3.930744 4.384235 4.397872 2.387195 4.987601 10.541050 10.674849 5.713721 6.603524 6.401398 4.661647 1.513799 8.454916 7.941560 7.774376 5.647051 0.000000 6.664419 5.605020 6.727228 8.070066 6.823159 1.243590 1.391861 4.236324 3.746589 3.746658 7.915161 8.455148 1.454254 2.467582 2.467535 8.170916 9.896872 0.000000 2.845870 4.272903 2.054302 3.528559 2.893531 9.109989 8.084298 4.864720 4.449380 6.224269 1.094591 4.326058 6.797353 5.575539 7.073325 2.151672 5.340149 8.009184 0.000000 2.852903 4.203105 2.062556 2.720853 3.547070 9.756959 9.082923 5.135322 5.174946 6.363638 1.093959 3.066819 7.457587 6.436730 7.426190 2.151627 3.876525 8.778577 1.778184 0.000000 2.881669 2.627045 3.388765 2.058301 4.243128 8.462810 8.758492 3.821788 4.885721 4.343702 4.264628 1.094214 6.466698 6.123948 5.700963 5.174394 2.148128 7.886879 5.026832 3.954041 0.000000 2.885758 3.386115 2.640429 2.063898 4.249082 9.220127 9.148762 4.522143 5.196519 5.358304 3.011754 1.093676 7.089650 6.476144 6.606737 3.744168 2.148993 8.485741 3.938740 2.505925 1.777921 0.000000 2.626351 2.672314 2.647324 4.244128 2.581173 5.698591 4.786092 2.178647 1.083971 3.414806 3.634238 5.045666 3.380008 2.124314 3.872819 4.337357 6.471277 4.590912 3.521222 4.500673 5.017159 5.015801 0.000000 4.248722 2.633170 4.901982 4.890250 5.068830 4.858187 5.818277 2.156010 3.401873 1.086350 6.310055 4.876379 3.398995 3.876064 2.152036 7.029115 6.052661 4.617637 6.780770 6.662729 3.981553 5.273561 4.321241 0.000000 4.930651 4.493706 4.808519 6.524518 4.809347 3.989701 2.510364 3.363461 2.108438 3.871167 5.745895 7.185257 2.192614 1.083321 3.422522 6.048199 8.657264 2.751066 5.611499 6.714586 6.953574 7.108437 2.369355 4.957416 0.000000 6.013700 4.524056 6.388686 7.028615 6.547931 2.531201 4.087909 3.385447 3.876241 2.139982 7.776786 7.133676 2.169199 3.409897 1.086817 8.244227 8.418987 2.708153 8.120260 8.381216 6.310777 7.355944 4.959580 2.455143 4.343568 0.000000 4.755966 5.890358 3.342619 5.108600 5.272334 10.215114 9.179529 6.396982 6.018176 7.593301 2.161176 5.281925 8.070062 6.952921 8.353670 1.093462 6.153438 9.161857 2.501021 2.499524 5.998816 4.430045 5.244886 8.096013 6.929827 9.326641 0.000000 4.198740 4.943262 2.649509 4.515930 5.160712 9.211938 8.510748 5.423487 5.303245 6.440728 2.157823 4.325552 7.147530 6.243370 7.234570 1.095017 5.363889 8.281128 3.064470 2.503199 4.825125 3.343158 4.804643 6.834256 6.440661 8.116417 1.780012 0.000000 4.195476 5.004415 2.644994 5.039441 4.741044 8.534630 7.450961 5.173604 4.608900 6.307582 2.158259 5.285039 6.466646 5.364468 6.879078 1.095010 6.490288 7.473053 2.502013 3.064538 5.729931 4.507922 3.915409 6.951088 5.297168 7.852873 1.780059 1.759186 0.000000 4.775668 5.031568 5.044099 3.343112 5.956813 10.928666 11.196728 6.287960 7.248702 6.828532 5.317728 2.161231 8.944228 8.533374 8.179541 6.090021 1.093605 10.359012 6.116822 4.535340 2.496155 2.495872 7.199048 6.378741 9.289713 8.737773 6.586302 5.623505 6.949742 0.000000 4.203765 4.997811 4.541676 2.649235 5.080833 11.261527 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74217 1.22742 0.95281 1.02686 1.03963 0.10633 1.83036 1.83050 1.83442 0.16500 0.16521 0.16393 0.57494 0.57250 0.61634 0.32804 0.27951 0.15039 1.13208 0.85961 0.91466 0.93715 1.02513 1.22017 1.28055 0.24882 0.44474 0.48589 1.13218 0.85956 0.91766 0.95255 1.18756 1.09838 1.21144 0.41023 0.29235 0.45095 1.13222 0.85951 0.92365 0.95171 1.13150 1.23957 1.11526 0.37476 0.43283 0.33104 1.13257 0.85909 0.95843 0.99882 1.18660 1.17728 1.01716 0.45204 0.46036 0.32824 1.13246 0.85925 0.96963 0.84855 1.20643 1.15737 1.03467 0.34467 0.34984 0.36069 1.15911 0.83130 0.82378 0.73078 0.99466 0.99210 1.16028 0.24060 0.21727 0.50192 1.17439 0.81402 0.78059 0.22791 0.75383 0.95759 0.85299 -0.06294 -0.07308 0.13549 1.17427 0.81402 0.75170 0.52414 0.94411 0.90778 0.81239 0.09166 0.12592 0.23066 1.17430 0.81407 0.74960 0.54126 0.92269 0.92387 0.80471 0.04334 0.17752 0.22468 1.17432 0.81427 0.74774 0.58517 0.83017 0.82319 0.96893 0.09843 0.05950 0.12853 1.17432 0.81424 0.74792 0.58523 0.94441 0.94014 0.74034 0.10415 0.12972 0.05646 1.17426 0.81390 0.75965 0.39392 0.91222 0.91930 0.82485 -0.07363 -0.22373 0.14691 1.17434 0.81393 0.75117 0.55481 0.92761 0.92116 0.78539 0.07192 0.12682 0.21622 1.17436 0.81401 0.75586 0.55271 0.93351 0.92229 0.76939 0.10018 0.13444 0.20278 1.17419 0.81433 0.72770 0.66948 0.93771 0.90453 0.89359 0.21938 0.16939 0.15582 1.17419 0.81434 0.72757 0.67090 0.87734 0.92300 0.93571 0.13380 0.20332 0.20925 1.17449 0.81399 0.79531 0.18636 0.92599 0.83174 0.75688 0.13117 0.08097 0.15174 0.51867 0.23885 0.52182 0.25741 0.51907 0.24301 0.52237 0.26151 0.51679 0.19201 0.51471 0.22435 0.52497 0.27441 0.51208 0.20205 0.51113 0.27113 0.51220 0.26020 0.51170 0.25532 0.51139 0.27431 0.51214 0.25996 0.51122 0.24989 0.49929 0.18833 0.49115 0.17521 3.6814 3.4876 -2.9427 5.8630 -114.0642 -97.1301 -125.2335 -14.1581 -19.2889 3.4364 -1.9216 15.0125 -13.0909 -14.1581 -19.2889 3.4364 63.5789 4.4067 -33.1846 -29.4169 97.5508 -0.0683 -35.0422 -9.4019 -5.1565 -3.9863 -7192.2808 -1353.4965 -608.4533 -518.1990 -330.3527 14.1566 24.5215 -38.0425 -11.9176 -1182.1549 -1330.7010 -331.5867 32.7482 -26.8524 -3.7222 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 0 257.09516099999985 AuxInfo=1/0/N:16,17,11,12,14,15,9,10,13,8,18,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,18.4/rA:34P4OOOO1O1NC3C3C3CCC3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;;s9s13;s10s13;s11;s12;s6s7s13;s11;s11;s12;s12;s9;s10;s14;s15;s16;s16;s16;s17;s17;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.744586 0.000000 1.728502 2.642714 0.000000 1.704984 2.621621 2.769991 0.000000 1.583819 2.869444 2.808433 2.759844 0.000000 7.738532 6.451781 7.729079 9.055353 8.073836 0.000000 7.583009 6.551250 7.891384 9.018469 7.461117 2.314343 0.000000 2.787853 1.420153 3.359110 3.997897 3.461316 5.077540 5.150338 0.000000 3.266897 2.482864 3.963709 4.707895 3.266299 4.885273 4.354301 1.414141 0.000000 3.961299 2.405191 4.164178 4.975486 4.833890 4.248096 4.915123 1.412098 2.464234 0.000000 2.781015 4.016163 1.501580 3.784188 3.190895 8.512368 8.511151 4.547640 4.812435 5.403489 0.000000 2.787097 3.040602 3.280479 1.503621 4.147942 9.267681 9.578952 4.430788 5.469783 5.032999 4.470203 0.000000 5.449257 4.239406 5.705274 6.804775 5.692863 2.430546 2.470363 2.821703 2.463569 2.457412 6.560442 7.213125 0.000000 4.644400 3.749867 5.123084 6.103669 4.567379 3.717925 2.950684 2.429545 1.410370 2.825911 5.852371 6.783015 1.418862 0.000000 5.152390 3.698861 5.280350 6.308995 5.783858 2.846506 3.729036 2.430116 2.832835 1.406372 6.346028 6.437051 1.419052 2.443714 0.000000 4.028770 4.872371 2.418185 5.050133 4.569333 8.355589 8.623505 5.148554 5.472327 5.687849 1.524857 5.439090 6.737381 6.266493 6.458177 0.000000 4.040462 4.455065 4.607588 2.411774 5.153673 10.721356 10.985554 5.862387 6.837034 6.476746 5.586749 1.524127 8.651547 8.178077 7.879203 6.613536 0.000000 6.932721 5.742952 7.100459 8.311170 7.089393 1.270555 1.387656 4.326906 3.869589 3.806810 7.850125 8.697572 1.506937 2.583089 2.497384 7.872236 10.138024 0.000000 2.862661 4.163458 2.133997 4.116731 2.705640 8.346331 8.060838 4.512520 4.446136 5.530053 1.105381 5.077497 6.319722 5.430965 6.344604 2.198135 6.189253 7.564189 0.000000 3.153468 4.607560 2.125557 3.694151 3.531853 9.571091 9.550458 5.367565 5.689797 6.264367 1.105957 4.359969 7.569135 6.821104 7.305200 2.192767 5.223538 8.897641 1.801320 0.000000 3.051689 2.649834 3.684633 2.123134 4.453432 8.603784 9.013208 3.945746 5.112919 4.362790 5.058926 1.103989 6.630715 6.342542 5.757736 5.930519 2.196860 8.085456 5.605101 5.148796 0.000000 2.973173 3.307491 2.830341 2.133286 4.443169 9.207373 9.680446 4.582233 5.673646 5.052130 3.949272 1.106061 7.271361 6.928084 6.432488 4.695690 2.197501 8.724621 4.745572 3.832567 1.804598 0.000000 2.962175 2.739451 3.903662 4.421557 2.474378 5.857691 5.029374 2.182534 1.094816 3.453635 4.558897 5.444921 3.458853 2.185614 3.927611 5.444434 6.705933 4.765003 4.013563 5.336618 5.255527 5.728573 0.000000 4.180081 2.595107 4.236665 4.891590 5.325614 4.915876 5.879955 2.167761 3.445067 1.093622 5.589563 4.621980 3.457030 3.919251 2.187818 5.805753 6.022785 4.684792 5.916248 6.353294 3.863416 4.567305 4.342451 0.000000 5.279638 4.629967 5.799873 6.790634 4.887894 4.082787 2.680239 3.412793 2.152861 3.921553 6.327102 7.619935 2.195444 1.096298 3.447572 6.763287 8.975046 2.843226 5.736595 7.287510 7.251040 7.790653 2.485991 5.014599 0.000000 6.093288 4.586558 6.082939 7.153990 6.829630 2.480257 4.004285 3.433072 3.927071 2.183829 7.158862 7.107234 2.160861 3.425290 1.094614 7.111562 8.527999 2.647056 7.244573 8.117285 6.362789 7.037944 5.021879 2.546099 4.341739 0.000000 4.894241 5.884200 3.393911 5.887310 5.194071 9.112040 9.273758 6.127591 6.299007 6.711495 2.163814 6.362359 7.561117 7.026701 7.400074 1.105934 7.434190 8.615884 2.552008 2.536173 6.935934 5.621714 6.171975 6.881990 7.399861 8.054347 0.000000 4.376352 5.080329 2.657106 5.119338 5.209285 8.707957 9.220856 5.485527 6.051111 5.848466 2.177073 5.205023 7.192010 6.876463 6.704210 1.103128 6.318221 8.342276 3.111732 2.539808 5.707517 4.303043 6.133293 5.759880 7.492738 7.248379 1.791748 0.000000 4.184787 4.701384 2.675431 5.442021 4.698547 7.364513 7.689565 4.675794 4.922002 5.079574 2.175519 5.829997 5.887490 5.523109 5.668143 1.102810 7.145056 6.926160 2.536929 3.107180 6.136850 5.142213 5.043033 5.298473 6.015636 6.281374 1.793526 1.790720 0.000000 4.913042 5.091984 5.284597 3.389535 6.149083 11.091326 11.550962 6.447287 7.549921 6.857489 6.312762 2.162930 9.161309 8.834637 8.252991 7.171471 1.105921 10.614928 7.020163 5.964352 2.544180 2.553850 7.539301 6.245654 9.700600 8.785027 8.017566 6.727067 7.686739 0.000000 4.267933 5.051218 4.675274 2.667356 5.222878 11.400591 11.586820 6.464942 7.334161 7.185701 5.384876 2.177237 9.280601 8.709627 8.583765 6.444861 1.102853 10.779418 5.999572 4.819399 3.110843 2.536832 7.088521 6.795220 9.442328 9.278216 7.140770 6.155709 7.121675 1.793861 0.000000 4.310378 4.642399 5.224456 2.645986 5.215929 10.918004 11.031573 6.026320 6.902494 6.718476 6.228727 2.172744 8.784641 8.245547 8.089988 7.379341 1.102808 10.266445 6.683200 5.902812 2.538378 3.108611 6.702208 6.345799 8.994764 8.778584 8.200162 7.195928 7.857707 1.792400 1.790502 0.000000 7.254424 6.348244 7.726932 8.691283 6.950151 3.241205 1.017109 5.008201 4.003314 5.043511 8.303362 9.385714 2.679664 2.656901 4.053092 8.570237 10.746024 2.122733 7.755028 9.303301 8.867837 9.566158 4.500427 6.078168 2.092615 4.546439 9.194677 9.243450 7.704335 11.387060 11.312345 10.723283 0.000000 8.589367 7.546941 8.842832 10.030319 8.459650 2.519609 1.019168 6.138899 5.370403 5.812110 9.423938 10.565645 3.393961 3.964287 4.545982 9.453716 11.978558 2.066510 8.969323 10.478717 9.981985 10.645484 6.033328 6.727388 3.637295 4.640698 10.065310 10.045891 8.481170 12.522062 12.588941 12.029549 1.754776 0.000000 0.6457383 0.1644547 0.1524965 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= 211 211 211 211 212 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 52428 LenC2= 8912 LenP2D= 27543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.53D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 209 209 209 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1199.10717613806 -1198.85872373353 0.248452404527 -1199.43781903675 -0.579095303220 -1199.54423997503 -0.106420938280 -1199.68692930084 -0.142689325809 -1199.70860375827 -0.021674457427 -1199.71202241328 -0.003418655008 -1199.71277663610 -0.000754222821 -1199.71280810556 -0.000031469463 -1199.71290076600 -0.000092660433 -1199.71289935533 0.000001410669 -1199.71290139482 -0.000002039494 -1199.71290136749 0.000000027329 -1199.71290142572 -0.000000058228 -1199.71290143380 -0.000000008079 -1199.71290143406 -0.000000000258 -1199.71290143405 0.000000000002 -1199.71290143404 0.000000000011 -1199.71290143 18 1.196429238884e+03 -5.840450853210e+03 1.933564373533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063923. IVT= 166898 IEndB= 166898 NGot= 2818572288 MDV= 2522905186 LenX= 2522905186 LenY= 2522856345 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44836755e+00 1.37211201e+00 -1.15773423e+00 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 15 8 8 8 8 8 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 1 1 0.012134567 -0.002575456 0.011949244 -0.007395389 -0.045365079 -0.028154785 -0.026780063 0.010955691 -0.045808931 0.028169097 -0.015049384 0.024189895 -0.007846311 0.025375255 0.075879573 -0.028505581 -0.023724564 -0.013860322 -0.005209017 0.005671906 0.000513674 -0.014905640 0.006738186 0.000320378 -0.008291301 0.016920125 0.004353808 0.001363716 -0.013876671 -0.004767849 0.021043897 0.030255875 0.000131648 0.013124177 -0.018734245 -0.030449756 0.001543845 0.010695694 0.003604903 0.017236062 0.001482275 0.002990207 0.004194188 -0.011225253 -0.003531974 -0.005397528 -0.001607925 -0.004998434 0.003760047 0.000041667 0.007237202 -0.009323983 0.021378322 0.008434653 0.001482723 0.003549399 0.008335709 0.009338067 -0.003471627 0.001412289 -0.006519884 -0.004225478 -0.004317680 -0.000969559 0.006639316 -0.007873257 0.006583545 0.001741486 0.002602242 0.004123708 -0.004084621 -0.000696521 -0.004489295 0.005093944 0.001388989 -0.006979785 0.000502742 -0.000876900 0.004978552 0.004452665 0.001154390 0.002047887 -0.002470454 -0.005542098 -0.004717739 0.003586661 0.001278102 0.000926007 -0.002177328 -0.006386440 0.004902615 0.004093814 0.000534451 -0.001080188 -0.005104042 0.002665741 0.006218728 -0.000155514 0.000877153 -0.004760165 -0.005327383 -0.002589304 0.075879573 0.014596659 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1199.75884873174 -1199.75885887900 -0.000010147263 -1199.75885874625 0.000000132750 -1199.75885890969 -0.000000163440 -1199.75885891078 -0.000000001087 -1199.75885891169 -0.000000000908 -1199.75885891174 -0.000000000055 -1199.75885891178 -0.000000000039 -1199.75885891 8 1.194586586397e+03 -5.735412642056e+03 1.882775296436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063923. IVT= 166898 IEndB= 166898 NGot= 2818572288 MDV= 2522905186 LenX= 2522905186 LenY= 2522856345 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.532441 -18.817654 -18.806403 -18.805643 -18.764225 -18.731693 -14.023749 -10.007750 -9.987234 -9.968284 -9.967520 -9.929187 -9.927540 -9.921044 -9.920339 -9.918820 -9.901470 -9.900851 -6.501028 -4.717676 -4.717141 -4.716784 -1.002317 -0.956593 -0.944241 -0.942236 -0.896731 -0.828812 -0.791969 -0.713310 -0.698564 -0.696334 -0.694283 -0.615120 -0.581937 -0.574653 -0.571834 -0.549761 -0.525154 -0.506656 -0.491129 -0.481272 -0.454796 -0.439318 -0.434977 -0.429894 -0.410789 -0.403619 -0.392576 -0.388318 -0.376888 -0.375626 -0.366274 -0.364360 -0.357776 -0.352538 -0.342786 -0.338914 -0.333900 -0.328514 -0.319645 -0.313279 -0.307294 -0.296471 -0.271896 -0.264194 -0.256132 -0.254351 -0.243946 -0.229985 -0.223194 -0.204232 -0.080874 -0.068410 -0.052825 -0.003517 0.009537 0.017226 0.037953 0.048847 0.070962 0.082632 0.089247 0.094796 0.100222 0.103008 0.105896 0.113045 0.122208 0.141308 0.150177 0.154647 0.158052 0.159841 0.161527 0.163670 0.172265 0.177410 0.179798 0.182809 0.186493 0.187342 0.203383 0.218463 0.222736 0.242365 0.251106 0.258085 0.261460 0.265534 0.267914 0.270769 0.274088 0.278934 0.283449 0.295354 0.304965 0.313322 0.318904 0.328550 0.340873 0.349280 0.352949 0.358562 0.371662 0.379842 0.384768 0.392767 0.397165 0.398800 0.416088 0.420987 0.424267 0.430726 0.445952 0.455741 0.464726 0.484819 0.505037 0.508844 0.512590 0.533421 0.544255 0.575069 0.608016 0.611455 0.625355 0.641943 0.648050 0.657148 0.682310 0.711609 0.720087 0.751065 0.765688 0.768892 0.787628 0.799751 0.810700 0.819201 0.842339 0.859448 0.865805 0.876016 0.888285 0.897237 0.912889 0.919918 0.945153 0.956255 0.959502 0.974613 0.980669 1.008212 1.032946 1.038956 1.053425 1.064653 1.066426 1.066682 1.071627 1.090643 1.099511 1.105173 1.133567 1.136544 1.200527 1.245535 1.253561 1.259922 1.312653 1.355541 1.448280 1.497541 1.581630 1.623845 1.688253 1.784403 4.632682 4.665975 4.746801 6.223967 22.248498 22.465654 22.477797 22.484335 22.550142 22.562291 22.607226 22.610291 22.637454 22.698305 22.765787 31.448784 41.431282 41.473778 41.484920 41.558323 41.559527 166.583581 106.133464 29.116271 29.117325 29.117692 29.118595 29.117799 22.045957 15.958078 15.957670 15.960572 15.960176 15.954829 15.954309 15.954035 15.954312 15.954596 15.956637 15.956533 15.610154 14.675736 14.677589 14.674934 2.483727 2.651992 2.472632 2.665877 2.847607 2.132043 1.580765 1.666520 1.568383 1.697388 1.661826 1.948088 1.729516 1.548211 1.490184 1.795330 1.659398 1.282441 1.723401 1.688352 1.534349 1.456866 1.218782 1.077103 1.504567 1.882600 1.315635 1.464752 1.399698 1.564064 1.712309 1.618136 1.383471 1.353068 1.790588 1.273072 1.304430 1.899035 1.585213 1.894364 1.853845 1.972633 2.066917 2.197089 2.263610 2.301968 1.200893 1.907676 1.716219 2.359397 2.615014 2.547421 1.512184 2.637447 2.306293 2.547968 2.183887 1.578063 2.088288 1.621783 1.387652 1.205745 1.542820 1.227397 1.541351 1.268369 1.676229 1.908268 1.447016 1.396617 1.153821 1.210681 1.116047 1.289163 1.597712 1.315435 1.358671 1.239047 1.343762 1.327985 1.189274 1.692720 1.402137 1.231173 1.407355 1.482732 1.542827 1.323850 1.521412 1.508164 1.313855 1.337304 1.601532 1.388175 1.375413 1.408515 1.767875 1.627498 1.802779 2.244781 1.843648 1.755038 2.062779 1.634233 1.877707 1.977440 2.232183 1.922207 1.984710 2.222125 1.850200 1.986723 2.500998 2.498787 2.626716 1.729331 2.290230 2.180020 2.550368 2.409601 2.435772 2.341594 2.981923 2.980847 2.331078 2.492741 2.322505 2.378850 2.392281 2.451078 2.556133 2.604446 2.413301 2.675292 2.679108 2.701724 2.622329 2.771063 2.864459 2.748324 2.717406 2.945731 2.886116 2.901237 2.898486 2.979925 2.972060 3.040092 2.966043 2.892326 3.003742 2.929167 2.940228 2.987048 2.919931 2.622538 2.613019 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0.02075 -0.01542 -0.03215 0.00090 -0.00363 0.00758 -0.00042 -0.02057 -0.00502 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74228 1.22726 0.95472 1.02597 1.05371 0.22176 1.82809 1.82905 1.83050 0.16585 0.16530 0.16482 0.53638 0.55143 0.57058 0.32582 0.24034 0.16840 1.13236 0.85939 0.93414 0.95483 0.98449 1.15557 1.28350 0.27421 0.46427 0.51174 1.13247 0.85932 0.94111 0.96202 1.27274 1.01801 1.09611 0.50090 0.28407 0.44652 1.13247 0.85931 0.94190 0.96504 1.14333 1.11860 1.12983 0.43561 0.37136 0.40374 1.13274 0.85901 0.96774 1.01579 1.17980 1.13135 0.99827 0.48884 0.45910 0.37093 1.13252 0.85920 0.97239 0.85966 1.24464 1.05674 1.07444 0.40424 0.39357 0.27977 1.15913 0.83130 0.82469 0.73112 0.99866 1.15979 0.98264 0.25221 0.50569 0.18952 1.17450 0.81402 0.77737 0.31244 0.73633 0.85245 0.92496 -0.03197 0.12122 -0.06851 1.17434 0.81408 0.74980 0.55136 0.91785 0.82359 0.89112 0.07410 0.19959 0.16521 1.17436 0.81408 0.75149 0.55357 0.91723 0.83045 0.87795 0.07737 0.22565 0.15159 1.17447 0.81426 0.75143 0.60942 0.93635 0.67556 0.95091 0.16231 0.03594 0.11648 1.17447 0.81421 0.75218 0.61132 0.94023 0.84925 0.77311 0.10880 0.10236 0.09050 1.17435 0.81399 0.75481 0.44744 0.88839 0.83403 0.88701 -0.04899 0.07736 -0.13528 1.17439 0.81402 0.75059 0.56351 0.91166 0.81898 0.87835 0.07328 0.21354 0.12655 1.17441 0.81403 0.75608 0.56509 0.91647 0.79406 0.89376 0.08611 0.17799 0.16529 1.17423 0.81437 0.72775 0.67501 0.93359 0.90758 0.87735 0.22363 0.18033 0.13516 1.17422 0.81437 0.72722 0.67910 0.87849 0.91269 0.92823 0.14288 0.19199 0.20797 1.17456 0.81405 0.79316 0.23112 0.89995 0.74530 0.83310 0.13569 0.16973 0.05327 0.51165 0.24507 0.51539 0.26386 0.51325 0.24531 0.51379 0.25933 0.50609 0.20005 0.51084 0.23296 0.51722 0.26978 0.50848 0.21013 0.50608 0.28151 0.50850 0.26024 0.50786 0.25450 0.50617 0.28273 0.50839 0.25945 0.50769 0.25338 0.49422 0.18795 0.48780 0.17509 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 P O O O O O 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 H H 1.397730 -0.554494 -0.513269 -0.501190 -0.603555 -0.277161 -0.634748 0.387188 -0.361039 -0.373751 -0.227142 -0.216422 0.306889 -0.324876 -0.343289 -0.648996 -0.657161 0.150063 0.243278 0.220752 0.241432 0.226882 0.293861 0.256204 0.212997 0.281381 0.212409 0.231259 0.237637 0.211108 0.232161 0.238928 0.317825 0.337106 0.00000 9.24581047e-01 3.75266350e-01 -3.51177943e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3501 0.9538 -0.0893 2.5378 -105.8651 -102.5832 -119.7833 -6.0880 -31.4960 3.6825 3.5454 6.8273 -10.3727 -6.0880 -31.4960 3.6825 -50.7890 -36.4717 8.3352 0.7898 10.0205 75.7042 -50.6245 -22.7097 -8.2621 -22.7408 -6707.4113 -1451.8273 -845.7734 -61.1388 -764.2372 244.9604 42.0919 -158.9570 64.2660 -1264.3727 -1420.2184 -380.8081 105.7589 -62.7332 48.3572 0 -1199.7588589 7.398E-9 7.132E-6 2.6359095,5.0759644,-7.7118739,-4.5263052,-23.4165192,2.7378589 C01 [X(C11H16N1O5P1)] 0.924581 0.3752663 -0.0351178 @ -0.000008265 -0.000036382 -0.000009129 0.000021481 0.000017361 0.000017440 0.000001926 -0.000003682 -0.000018114 -0.000001905 0.000022471 0.000005985 -0.000004595 0.000003323 0.000009205 -0.000000499 -0.000001624 0.000003445 0.000000924 -0.000003954 0.000003809 -0.000011193 -0.000000071 -0.000007322 -0.000002374 0.000001399 0.000005591 0.000004451 -0.000000511 0.000001521 0.000001708 0.000016075 0.000003803 0.000002590 -0.000015504 -0.000020500 0.000006324 -0.000001101 0.000000405 0.000002071 -0.000001729 0.000003665 -0.000002874 -0.000003191 0.000004372 -0.000001383 -0.000003172 -0.000000510 -0.000001634 0.000002640 -0.000002063 -0.000004986 0.000001297 0.000006263 0.000000329 -0.000000082 -0.000001970 -0.000000875 0.000000083 -0.000003135 0.000000103 0.000002533 -0.000000863 -0.000000026 0.000002363 -0.000000355 0.000002693 -0.000002065 -0.000000760 -0.000001106 0.000000745 0.000000979 0.000000815 -0.000001763 0.000002649 -0.000001968 0.000000919 0.000002683 -0.000002881 0.000000414 -0.000000205 -0.000002728 0.000002322 -0.000001374 -0.000001544 0.000000231 0.000000452 0.000000889 0.000001221 -0.000004797 0.000000021 0.000000941 -0.000004929 0.000001494 0.000000948 -0.000005014 0.000002035 -0.000000490 0.000003381 0.000000981 -0.000001970 0.000005393 257.09516099999985 AuxInfo=1/0/N:16,17,11,12,14,15,9,10,13,8,18,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,18.4/rA:34P4OOOO1O1NC3C3C3CCC3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;;s9s13;s10s13;s11;s12;s6s7s13;s11;s11;s12;s12;s9;s10;s14;s15;s16;s16;s16;s17;s17;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000151413 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H16NO5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.09516099999985 0 1 AuxInfo=1/0/N:16,17,11,12,14,15,9,10,13,8,18,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,18.4/rA:34P4OOOO1O1NC3C3C3CCC3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;;s9s13;s10s13;s11;s12;s6s7s13;s11;s11;s12;s12;s9;s10;s14;s15;s16;s16;s16;s17;s17;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26848.inp" -scrdir="/scratch/" chk=000151413-Freq.chk nprocshared=8 mem=21GB #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 000151413 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 31 16 16 16 16 16 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 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 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 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 (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| 0.000450 0.000077 0.137707 0.029532 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.670407e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1458.2918862015 220 508 220 72 72 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 34 34 34 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 0 257.09516099999985 AuxInfo=1/0/N:16,17,11,12,14,15,9,10,13,8,18,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,18.4/rA:34P4OOOO1O1NC3C3C3CCC3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;;s9s13;s10s13;s11;s12;s6s7s13;s11;s11;s12;s12;s9;s10;s14;s15;s16;s16;s16;s17;s17;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.744585 0.000000 1.728502 2.642715 0.000000 1.704984 2.621620 2.769990 0.000000 1.583820 2.869444 2.808433 2.759843 0.000000 7.738531 6.451781 7.729079 9.055352 8.073836 0.000000 7.583009 6.551251 7.891385 9.018469 7.461118 2.314344 0.000000 2.787852 1.420153 3.359110 3.997897 3.461316 5.077540 5.150339 0.000000 3.266896 2.482864 3.963709 4.707894 3.266299 4.885273 4.354301 1.414142 0.000000 3.961298 2.405190 4.164178 4.975486 4.833890 4.248096 4.915124 1.412097 2.464234 0.000000 2.781016 4.016163 1.501580 3.784188 3.190896 8.512368 8.511151 4.547639 4.812435 5.403489 0.000000 2.787096 3.040602 3.280478 1.503622 4.147942 9.267680 9.578952 4.430788 5.469783 5.032999 4.470203 0.000000 5.449256 4.239406 5.705274 6.804775 5.692863 2.430546 2.470364 2.821703 2.463569 2.457412 6.560442 7.213125 0.000000 4.644400 3.749867 5.123085 6.103669 4.567380 3.717924 2.950684 2.429545 1.410370 2.825911 5.852372 6.783015 1.418862 0.000000 5.152389 3.698862 5.280350 6.308995 5.783858 2.846506 3.729037 2.430116 2.832836 1.406372 6.346028 6.437051 1.419053 2.443714 0.000000 4.028769 4.872371 2.418185 5.050132 4.569333 8.355589 8.623506 5.148554 5.472327 5.687848 1.524856 5.439089 6.737381 6.266493 6.458177 0.000000 4.040462 4.455065 4.607588 2.411775 5.153673 10.721355 10.985554 5.862387 6.837033 6.476745 5.586749 1.524127 8.651547 8.178077 7.879203 6.613536 0.000000 6.932721 5.742953 7.100459 8.311170 7.089393 1.270555 1.387657 4.326906 3.869589 3.806810 7.850125 8.697572 1.506937 2.583089 2.497384 7.872236 10.138024 0.000000 2.862661 4.163458 2.133997 4.116730 2.705640 8.346331 8.060838 4.512519 4.446135 5.530052 1.105382 5.077496 6.319721 5.430965 6.344604 2.198135 6.189253 7.564188 0.000000 3.153468 4.607560 2.125556 3.694150 3.531854 9.571091 9.550458 5.367564 5.689797 6.264366 1.105957 4.359969 7.569135 6.821105 7.305200 2.192767 5.223538 8.897641 1.801320 0.000000 3.051689 2.649834 3.684633 2.123134 4.453431 8.603784 9.013208 3.945745 5.112919 4.362790 5.058926 1.103990 6.630714 6.342541 5.757736 5.930518 2.196860 8.085456 5.605100 5.148795 0.000000 2.973172 3.307492 2.830340 2.133287 4.443169 9.207373 9.680446 4.582233 5.673646 5.052129 3.949272 1.106061 7.271361 6.928085 6.432488 4.695690 2.197502 8.724621 4.745572 3.832566 1.804598 0.000000 2.962175 2.739451 3.903662 4.421557 2.474379 5.857691 5.029375 2.182534 1.094816 3.453635 4.558897 5.444921 3.458853 2.185614 3.927611 5.444433 6.705933 4.765003 4.013563 5.336618 5.255527 5.728573 0.000000 4.180081 2.595107 4.236665 4.891590 5.325614 4.915876 5.879955 2.167761 3.445067 1.093622 5.589563 4.621980 3.457030 3.919251 2.187818 5.805753 6.022785 4.684793 5.916248 6.353294 3.863415 4.567305 4.342451 0.000000 5.279638 4.629968 5.799874 6.790635 4.887894 4.082787 2.680239 3.412794 2.152862 3.921554 6.327103 7.619936 2.195444 1.096299 3.447573 6.763287 8.975047 2.843226 5.736595 7.287510 7.251040 7.790653 2.485991 5.014600 0.000000 6.093288 4.586558 6.082939 7.153990 6.829630 2.480256 4.004285 3.433072 3.927071 2.183829 7.158862 7.107234 2.160860 3.425290 1.094614 7.111562 8.527999 2.647056 7.244572 8.117285 6.362789 7.037945 5.021879 2.546099 4.341739 0.000000 4.894241 5.884200 3.393911 5.887310 5.194072 9.112040 9.273759 6.127591 6.299008 6.711494 2.163813 6.362359 7.561117 7.026702 7.400074 1.105934 7.434190 8.615884 2.552008 2.536174 6.935933 5.621713 6.171974 6.881990 7.399862 8.054347 0.000000 4.376351 5.080329 2.657105 5.119338 5.209286 8.707956 9.220855 5.485526 6.051111 5.848465 2.177072 5.205022 7.192009 6.876463 6.704210 1.103127 6.318221 8.342275 3.111732 2.539808 5.707517 4.303042 6.133292 5.759879 7.492738 7.248378 1.791748 0.000000 4.184787 4.701384 2.675431 5.442021 4.698548 7.364513 7.689566 4.675794 4.922002 5.079573 2.175519 5.829996 5.887490 5.523109 5.668143 1.102810 7.145056 6.926160 2.536929 3.107180 6.136850 5.142212 5.043033 5.298473 6.015637 6.281374 1.793526 1.790719 0.000000 4.913041 5.091983 5.284597 3.389536 6.149082 11.091325 11.550962 6.447286 7.549920 6.857489 6.312762 2.162930 9.161308 8.834636 8.252991 7.171470 1.105921 10.614927 7.020162 5.964352 2.544179 2.553850 7.539301 6.245653 9.700600 8.785027 8.017566 6.727066 7.686739 0.000000 4.267933 5.051218 4.675275 2.667356 5.222878 11.400591 11.586821 6.464942 7.334161 7.185701 5.384877 2.177237 9.280602 8.709627 8.583765 6.444862 1.102853 10.779419 5.999572 4.819399 3.110844 2.536833 7.088521 6.795221 9.442329 9.278216 7.140771 6.155709 7.121675 1.793861 0.000000 4.310378 4.642399 5.224456 2.645987 5.215929 10.918004 11.031573 6.026320 6.902493 6.718476 6.228728 2.172745 8.784641 8.245547 8.089988 7.379341 1.102807 10.266445 6.683200 5.902811 2.538379 3.108611 6.702209 6.345799 8.994765 8.778584 8.200162 7.195928 7.857708 1.792400 1.790502 0.000000 7.254425 6.348245 7.726933 8.691284 6.950151 3.241206 1.017108 5.008202 4.003315 5.043512 8.303363 9.385715 2.679665 2.656902 4.053094 8.570237 10.746024 2.122734 7.755028 9.303301 8.867837 9.566159 4.500428 6.078169 2.092615 4.546440 9.194678 9.243450 7.704336 11.387060 11.312346 10.723284 0.000000 8.589367 7.546941 8.842832 10.030319 8.459650 2.519610 1.019167 6.138899 5.370403 5.812110 9.423937 10.565645 3.393961 3.964287 4.545982 9.453716 11.978558 2.066510 8.969323 10.478717 9.981985 10.645484 6.033328 6.727388 3.637294 4.640698 10.065310 10.045890 8.481170 12.522062 12.588942 12.029549 1.754775 0.000000 C11H16NO5P 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 0 257.09516099999985 AuxInfo=1/0/N:16,17,11,12,14,15,9,10,13,8,18,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,18.4/rA:34P4OOOO1O1NC3C3C3CCC3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;;s9s13;s10s13;s11;s12;s6s7s13;s11;s11;s12;s12;s9;s10;s14;s15;s16;s16;s16;s17;s17;s17;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6457383 0.1644547 0.1524965 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= 10440 NPrTT= 52428 LenC2= 8912 LenP2D= 27543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.53D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1199.15578904788 -1198.13490759834 1.020881449546 -1199.04310454300 -0.908196944659 -1197.01465862662 2.028445916371 -1199.69784356030 -2.683184933679 -1199.73060318006 -0.032759619755 -1199.75666011562 -0.026056935562 -1199.75818542139 -0.001525305769 -1199.75871817096 -0.000532749570 -1199.75878710712 -0.000068936163 -1199.75880609705 -0.000018989928 -1199.75881038812 -0.000004291071 -1199.75884134528 -0.000030957159 -1199.75884184230 -0.000000497022 -1199.75884169604 0.000000146264 -1199.75884197851 -0.000000282466 -1199.75884198701 -0.000000008504 -1199.75884198825 -0.000000001236 -1199.75884198841 -0.000000000161 -1199.75884198845 -0.000000000048 -1199.75884198843 0.000000000028 -1199.75884199 21 1.194586702604e+03 -5.735412664093e+03 1.882775233299e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301064287. IVT= 167262 IEndB= 167262 NGot= 2818572288 MDV= 2522904822 LenX= 2522904822 LenY= 2522855981 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907179. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 3.81D+02 1.12D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.05D+02 1.88D+00. 102 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 4.59D-01 8.36D-02. 102 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 2.09D-04 1.05D-03. 73 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 2.85D-08 1.61D-05. 7 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 3.08D-12 1.98D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 9.64D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 491 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.172 -12.087 131.126 -0.231 15.707 151.130 365.923 -27.495 205.948 14.280 56.654 337.279 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1644S 2017-08-30T12:07:15.000+02:00 -76.53244 -18.81765 -18.80640 -18.80567 -18.76422 -18.73169 -14.02375 -10.00774 -9.98722 -9.96829 -9.96752 -9.92919 -9.92754 -9.92104 -9.92034 -9.91882 -9.90148 -9.90085 -6.50103 -4.71768 -4.71714 -4.71678 -1.00232 -0.95659 -0.94424 -0.94224 -0.89673 -0.82881 -0.79197 -0.71331 -0.69857 -0.69634 -0.69428 -0.61512 -0.58194 -0.57466 -0.57183 -0.54976 -0.52515 -0.50665 -0.49113 -0.48128 -0.45480 -0.43932 -0.43498 -0.42989 -0.41079 -0.40362 -0.39257 -0.38832 -0.37689 -0.37563 -0.36627 -0.36436 -0.35778 -0.35254 -0.34278 -0.33892 -0.33390 -0.32851 -0.31965 -0.31328 -0.30729 -0.29647 -0.27190 -0.26419 -0.25614 -0.25435 -0.24395 -0.22998 -0.22319 -0.20423 -0.08088 -0.06840 -0.05283 -0.00353 0.00954 0.01724 0.03795 0.04885 0.07098 0.08261 0.08925 0.09480 0.10022 0.10300 0.10590 0.11305 0.12221 0.14133 0.15018 0.15464 0.15805 0.15983 0.16153 0.16368 0.17227 0.17742 0.17980 0.18281 0.18649 0.18734 0.20339 0.21849 0.22275 0.24239 0.25106 0.25808 0.26145 0.26552 0.26791 0.27076 0.27409 0.27894 0.28345 0.29537 0.30499 0.31335 0.31890 0.32856 0.34087 0.34929 0.35296 0.35859 0.37171 0.37984 0.38484 0.39276 0.39715 0.39882 0.41609 0.42100 0.42429 0.43078 0.44597 0.45574 0.46473 0.48481 0.50506 0.50884 0.51258 0.53342 0.54422 0.57503 0.60802 0.61145 0.62535 0.64193 0.64806 0.65715 0.68229 0.71163 0.72011 0.75106 0.76567 0.76889 0.78761 0.79973 0.81069 0.81921 0.84233 0.85946 0.86580 0.87603 0.88828 0.89724 0.91287 0.91993 0.94516 0.95625 0.95951 0.97460 0.98068 1.00821 1.03296 1.03896 1.05345 1.06464 1.06641 1.06667 1.07163 1.09063 1.09951 1.10517 1.13357 1.13655 1.20053 1.24552 1.25354 1.25992 1.31271 1.35554 1.44827 1.49755 1.58163 1.62384 1.68825 1.78438 4.63269 4.66597 4.74682 6.22396 22.24850 22.46565 22.47780 22.48433 22.55015 22.56229 22.60722 22.61029 22.63746 22.69830 22.76579 31.44879 41.43127 41.47378 41.48492 41.55832 41.55953 166.58358 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 P O O O O O 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 H H 1.397624 -0.554568 -0.513216 -0.501072 -0.603636 -0.277184 -0.634803 0.387774 -0.361269 -0.373721 -0.227178 -0.216568 0.306902 -0.324934 -0.343336 -0.649073 -0.657188 0.150109 0.243285 0.220796 0.241473 0.226930 0.293759 0.256195 0.212982 0.281413 0.212421 0.231281 0.237648 0.211115 0.232171 0.238938 0.317831 0.337099 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 P O O O O O N C C C C C C C C C C C 1.397624 -0.554568 -0.513216 -0.501072 -0.603636 -0.277184 0.020128 0.387774 -0.067510 -0.117526 0.236903 0.251835 0.306902 -0.111952 -0.061923 0.032277 0.025036 0.150109 0.00000 8.87873141e-01 4.56507648e-01 1.01231147e-02 2.37171925e+02 -1.20871488e+01 1.31126071e+02 -2.31189573e-01 1.57070474e+01 1.51130483e+02 -5.2743 -2.7495 -0.0012 -0.0009 -0.0009 3.9797 11.5058 16.2882 17.2872 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0059 15.8906 16.9497 36.9662 44.5491 50.2768 66.2869 74.1666 98.0590 118.7279 145.6877 182.0744 201.7487 236.0366 238.4377 245.2155 267.7930 274.7736 299.1690 325.5578 356.7875 381.9576 408.6204 433.0556 452.4165 465.0728 479.4974 501.4958 563.9744 580.3365 599.4433 630.5419 646.9789 690.5674 706.1245 738.1147 757.9070 807.0102 811.9763 831.1637 840.3955 864.5706 868.0016 881.5876 959.8940 991.8058 1006.0816 1010.0478 1016.3354 1044.6123 1055.9355 1103.3276 1107.2909 1115.8226 1122.4978 1133.2633 1133.9400 1172.3937 1205.1685 1252.1256 1254.4483 1301.0495 1349.4830 1354.6771 1356.9803 1374.5855 1395.5719 1397.1430 1414.3777 1457.6299 1457.6737 1477.4947 1479.3561 1488.9719 1490.1543 1493.7373 1564.4488 1593.6423 1611.0722 1634.2420 2994.8038 2996.4090 2999.8962 3006.5517 3064.0790 3075.0743 3092.3134 3093.6253 3112.3436 3115.1526 3129.0803 3156.9585 3160.8311 3177.6791 3530.6513 3683.7527 4.2283 2.0679 4.5399 3.0505 4.2906 4.1414 3.1168 2.4467 6.3277 5.1404 5.5341 8.0532 3.5081 4.7262 1.2589 1.4204 5.0155 3.4337 4.4269 6.5043 5.8136 5.6982 2.7504 5.4205 5.0961 2.2762 2.4247 2.1434 4.0999 1.4004 5.3979 6.9312 5.7985 3.5651 5.8166 5.8207 4.0422 1.0982 1.0880 1.6804 3.3690 1.6991 3.8193 4.9076 1.3656 1.3622 3.0610 2.4458 2.5251 1.9499 11.8059 2.2162 2.2827 1.3896 2.6517 1.4009 1.4411 1.9275 1.7045 1.1522 1.1444 1.2780 3.6523 1.2804 1.2502 6.5656 1.2418 1.2434 3.7100 1.0395 1.0398 1.0528 1.0529 1.0936 1.1253 2.2573 4.5151 2.5529 6.2392 2.1420 1.0382 1.0363 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