Gaussian 09 GINC-KIMIK2026 CBGUSER 000236279 EM64L-G09RevD.01 16-Dec-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 208.1325999999999 0 1 AuxInfo=1/0/N:16,15,13,14,12,11,8,7,10,9,6,5,3,4,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:28O1O1NNN2N2C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;s3s5;s6s7;s1s3s4;s2s4s8;s5;s6s11;s3;s4;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30064.inp" -scrdir="/scratch/" chk=000236279.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 000236279 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 6 6 7 8 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 9 10 7 9 13 9 10 14 7 11 8 12 8 10 12 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.2153 1.2055 1.3956 1.4374 1.4871 1.415 1.4463 1.4909 1.3866 1.3445 1.3676 1.3379 1.4207 1.4796 1.452 1.4877 1.4916 1.1072 1.1044 1.1044 1.1047 1.1031 1.1064 1.1012 1.1042 1.1012 1.0989 1.0989 1.1053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 9 9 10 7 8 3 3 5 6 6 7 1 1 3 2 2 4 5 5 12 6 6 11 3 3 3 17 17 18 4 4 4 20 20 21 11 11 11 23 23 24 12 12 12 26 26 27 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 13 13 10 14 14 11 12 5 8 8 7 10 10 3 4 4 4 8 8 12 15 15 11 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 121.6393 120.174 118.1867 126.3054 115.945 117.7456 117.8858 118.5677 118.7706 120.651 120.5784 121.0576 117.0902 121.8522 120.1576 123.4212 116.4207 118.3882 128.4812 113.1304 120.9899 117.4352 121.5749 120.9206 117.9065 121.173 110.0897 110.2883 110.2955 108.9254 108.9351 108.2622 110.6049 110.3246 109.7909 108.5964 109.0024 108.4739 111.3233 112.2234 111.3196 107.0898 107.5342 107.0891 111.5396 111.538 111.4208 108.3255 106.8882 106.8867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 13 7 7 13 13 7 7 7 9 9 9 10 10 14 14 9 9 14 14 9 9 9 10 10 10 11 11 7 7 12 12 8 8 3 3 5 5 6 6 7 7 5 5 15 15 5 5 5 12 12 12 6 6 6 11 11 11 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 9 9 9 9 13 13 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 14 14 7 7 11 11 8 8 12 12 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 5 8 5 8 1 4 1 4 17 18 19 17 18 19 1 3 1 3 2 8 2 8 20 21 22 20 21 22 3 8 12 15 7 10 11 16 6 10 6 10 2 4 2 4 6 16 6 16 23 24 25 23 24 25 26 27 28 26 27 28 -179.8699 0.1544 0.0939 -179.8818 -179.7176 0.0355 0.3179 -179.929 -179.9636 59.8112 -59.7218 0.0015 -120.2237 120.2433 179.4226 -0.3217 -1.329 178.9268 -179.466 0.3742 1.2976 -178.8622 34.234 -85.9364 154.5646 -146.4503 93.3792 -26.1198 -179.9503 0.0254 -0.0049 -179.9958 0.0041 -179.963 0.0166 -179.9899 179.9493 -0.0852 -0.026 179.9396 -0.3717 179.8079 179.6615 -0.1589 -0.0167 179.9899 179.9738 -0.0196 -120.0552 -0.0375 119.9766 59.954 179.9716 -60.0143 119.4046 -119.3184 0.0416 -60.6019 60.6752 -179.9649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6648 LenP2D= 22394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.45D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00536 0.00876 0.00907 0.00993 0.01077 0.01169 0.01338 0.01355 0.01524 0.01576 0.01647 0.01701 0.01918 0.02307 0.03889 0.04382 0.07160 0.07307 0.07340 0.07364 0.07396 0.07423 0.07455 0.07615 0.14927 0.15407 0.15676 0.15840 0.15954 0.16000 0.16004 0.16006 0.16024 0.16040 0.16210 0.16606 0.17464 0.21722 0.24198 0.24935 0.24989 0.24999 0.25003 0.25014 0.25335 0.25837 0.26783 0.27527 0.32683 0.32878 0.32972 0.33082 0.33129 0.33193 0.33221 0.33257 0.33270 0.33489 0.33517 0.33547 0.33587 0.33802 0.33817 0.34122 0.34560 0.35668 0.37710 0.39197 0.40669 0.43816 0.46638 0.46876 0.49079 0.54500 0.55571 0.75500 0.98898 RFO step: Lambda=-9.75963637D-09. 1 2 0.00040104 0.00000023 0.00000022 0.00000002 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 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 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 2.38423 2.37675 2.63805 2.67662 2.79871 2.67608 2.70895 2.80201 2.58609 2.57334 2.57799 2.57172 2.69442 2.80808 2.72312 2.84989 2.85290 2.07693 2.08203 2.08204 2.08238 2.08257 2.07710 2.09078 2.07926 2.09079 2.09123 2.09122 2.07944 2.12724 2.09129 2.06465 2.20832 2.01461 2.06025 2.05399 2.06761 2.05107 2.11317 2.11895 2.10771 2.07240 2.10307 2.13210 2.11931 2.03178 2.11672 2.18368 1.98279 2.11384 2.04515 2.12419 2.10427 2.05002 2.12890 1.87266 1.92092 1.92088 1.92915 1.92916 1.89133 1.91948 1.92001 1.87278 1.89045 1.93112 1.93025 1.94114 1.91504 1.94164 1.90134 1.86213 1.90123 1.94885 1.94871 1.90320 1.86669 1.89743 1.89757 3.14059 -0.00092 -0.00111 3.14056 3.14104 -0.00083 -0.00045 3.14088 3.14158 1.04165 -1.04170 -0.00012 -2.10005 2.09978 -3.14006 0.00180 0.00104 -3.14029 3.14086 -0.00091 -0.00023 3.14119 1.03438 -1.04645 3.13593 -2.10766 2.09469 -0.00611 3.14075 -0.00092 -0.00081 3.14055 -0.00084 3.14065 -0.00087 3.14065 -3.13986 0.00183 0.00182 -3.13967 -0.00102 3.14076 3.14047 -0.00093 0.00177 -3.13975 -3.13958 0.00208 -2.10538 -0.00050 2.10457 1.03598 3.14086 -1.03726 2.09628 -2.09799 -0.00081 -1.04538 1.04353 3.14071 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 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 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00001 -0.00004 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00002 0.00005 -0.00007 0.00006 -0.00006 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 -0.00009 0.00003 -0.00004 0.00008 -0.00003 0.00004 -0.00009 -0.00001 0.00069 0.00071 0.00068 0.00074 0.00075 0.00073 -0.00001 -0.00002 0.00000 -0.00009 -0.00001 -0.00005 -0.00002 0.00006 0.00001 0.00005 0.00003 0.00007 0.00004 -0.00004 0.00000 -0.00008 0.00002 -0.00006 0.00012 0.00004 0.00007 0.00007 0.00008 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00005 0.00004 0.00004 -0.00003 -0.00004 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00003 -0.00004 0.00005 -0.00001 0.00003 0.00001 0.00005 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00007 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00008 -0.00006 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00004 -0.00011 0.00009 0.00005 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00008 0.00003 0.00004 0.00016 -0.00003 0.00008 -0.00022 -0.00023 -0.00024 -0.00015 -0.00016 -0.00016 -0.00002 -0.00013 0.00007 -0.00005 0.00016 0.00000 0.00007 -0.00009 0.00053 0.00048 0.00039 0.00061 0.00056 0.00047 0.00001 0.00006 0.00008 -0.00008 0.00006 0.00008 0.00008 0.00014 -0.00008 -0.00010 -0.00013 -0.00016 -0.00007 0.00010 -0.00005 0.00012 -0.00016 -0.00021 0.00000 -0.00005 -0.00026 -0.00022 -0.00027 -0.00042 -0.00038 -0.00042 -0.00009 -0.00007 -0.00008 -0.00004 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00004 0.00004 -0.00001 0.00003 0.00001 0.00005 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00012 0.00008 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00007 -0.00006 -0.00001 0.00005 -0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00005 0.00000 -0.00007 0.00001 -0.00012 0.00013 0.00005 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00009 0.00005 0.00010 0.00009 0.00003 0.00002 -0.00019 -0.00020 -0.00021 -0.00013 -0.00014 -0.00015 -0.00011 -0.00010 0.00003 0.00004 0.00013 0.00004 -0.00002 -0.00010 0.00122 0.00119 0.00107 0.00135 0.00131 0.00120 0.00000 0.00004 0.00008 -0.00017 0.00005 0.00003 0.00007 0.00020 -0.00007 -0.00005 -0.00011 -0.00009 -0.00004 0.00005 -0.00005 0.00004 -0.00014 -0.00027 0.00012 -0.00001 -0.00019 -0.00015 -0.00019 -0.00044 -0.00040 -0.00044 -0.00011 -0.00011 -0.00012 0.00002 0.00002 0.00001 2.38421 2.37673 2.63806 2.67662 2.79871 2.67609 2.70897 2.80198 2.58605 2.57338 2.57798 2.57175 2.69444 2.80813 2.72311 2.84989 2.85291 2.07693 2.08202 2.08204 2.08241 2.08254 2.07711 2.09078 2.07926 2.09080 2.09124 2.09123 2.07944 2.12725 2.09129 2.06465 2.20835 2.01450 2.06034 2.05399 2.06761 2.05106 2.11316 2.11896 2.10771 2.07238 2.10309 2.13217 2.11925 2.03177 2.11677 2.18367 1.98275 2.11384 2.04515 2.12419 2.10426 2.05003 2.12890 1.87264 1.92091 1.92088 1.92918 1.92916 1.89134 1.91953 1.92001 1.87271 1.89045 1.93100 1.93038 1.94119 1.91503 1.94161 1.90135 1.86212 1.90122 1.94887 1.94871 1.90318 1.86669 1.89743 1.89757 3.14061 -0.00093 -0.00103 3.14061 3.14113 -0.00074 -0.00041 3.14090 3.14138 1.04145 -1.04191 -0.00026 -2.10019 2.09964 -3.14017 0.00170 0.00107 -3.14025 3.14099 -0.00087 -0.00024 3.14108 1.03561 -1.04527 3.13700 -2.10631 2.09600 -0.00491 3.14075 -0.00089 -0.00073 3.14038 -0.00080 3.14068 -0.00080 3.14085 -3.13993 0.00179 0.00171 -3.13976 -0.00105 3.14082 3.14042 -0.00090 0.00163 -3.14002 -3.13946 0.00207 -2.10557 -0.00065 2.10438 1.03554 3.14046 -1.03770 2.09617 -2.09810 -0.00093 -1.04537 1.04355 3.14072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.002235 0.000401 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.805966e-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 1 2 3 3 3 4 4 4 5 5 6 6 7 8 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 9 10 7 9 13 9 10 14 7 11 8 12 8 10 12 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.2617 1.2577 1.396 1.4164 1.481 1.4161 1.4335 1.4828 1.3685 1.3618 1.3642 1.3609 1.4258 1.486 1.441 1.5081 1.5097 1.0991 1.1018 1.1018 1.102 1.102 1.0992 1.1064 1.1003 1.1064 1.1066 1.1066 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 9 9 10 7 8 3 3 5 6 6 7 1 1 3 2 2 4 5 5 12 6 6 11 3 3 3 17 17 18 4 4 4 20 20 21 11 11 11 23 23 24 12 12 12 26 26 27 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 13 13 10 14 14 11 12 5 8 8 7 10 10 3 4 4 4 8 8 12 15 15 11 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 121.8819 119.8221 118.296 126.5274 115.4288 118.0438 117.6849 118.4652 117.5174 121.0758 121.4068 120.763 118.7398 120.4972 122.1601 121.4275 116.4124 121.2792 125.1155 113.6053 121.1143 117.1784 121.7072 120.5656 117.4574 121.977 107.2957 110.0607 110.0581 110.5323 110.5328 108.3651 109.9784 110.0086 107.3025 108.3146 110.6451 110.5951 111.219 109.7236 111.2478 108.9387 106.6924 108.9323 111.6608 111.6529 109.0454 106.9535 108.7149 108.723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 13 13 7 7 13 13 7 7 7 9 9 9 10 10 14 14 9 9 14 14 9 9 9 10 10 10 11 11 7 7 12 12 8 8 3 3 5 5 6 6 7 7 5 5 15 15 5 5 5 12 12 12 6 6 6 11 11 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 7 7 7 7 9 9 9 9 13 13 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 14 14 7 7 11 11 8 8 12 12 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 5 8 5 8 1 4 1 4 17 18 19 17 18 19 1 3 1 3 2 8 2 8 20 21 22 20 21 22 3 8 12 15 7 10 11 16 6 10 6 10 2 4 2 4 6 16 6 16 23 24 25 23 24 25 26 27 28 26 27 179.9426 -0.0525 -0.0638 179.9411 179.9681 -0.0474 -0.0256 179.9589 179.9991 59.6824 -59.6851 -0.0071 -120.3238 120.3087 -179.9123 0.1031 0.0595 -179.9251 179.9582 -0.0522 -0.013 179.9767 59.2658 -59.9574 179.6757 -120.7599 120.0169 -0.3499 179.952 -0.053 -0.0462 179.9403 -0.0483 179.9457 -0.05 179.946 -179.9009 0.1051 0.1042 -179.8897 -0.0584 179.9525 179.9357 -0.0534 0.1013 -179.8947 -179.8847 0.1194 -120.6294 -0.0284 120.5831 59.3571 179.958 -59.4304 120.108 -120.2062 -0.0466 -59.8959 59.7898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.1325999999999 AuxInfo=1/0/N:16,15,13,14,12,11,8,7,10,9,6,5,3,4,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:28O1O1NNN2N2C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;s3s5;s6s7;s1s3s4;s2s4s8;s5;s6s11;s3;s4;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.599094 0.000000 2.301802 4.115016 0.000000 2.318147 2.280992 2.424543 0.000000 4.696049 4.853001 2.394334 4.186538 0.000000 5.456507 2.865634 3.698631 3.690850 2.831719 0.000000 3.569502 3.674405 1.395556 2.800191 1.386570 2.427675 0.000000 4.088868 2.421157 2.446937 2.441777 2.438276 1.367640 1.420696 0.000000 1.215336 3.606627 1.437374 1.415037 3.726180 4.241456 2.473484 2.873842 0.000000 3.660632 1.205472 2.913518 1.446333 3.801970 2.429521 2.534978 1.479574 2.552992 0.000000 5.882217 5.051932 3.610583 4.974379 1.344462 2.427881 2.339649 2.738341 4.812930 4.217871 0.000000 6.208305 4.201265 4.135985 4.767734 2.434379 1.337864 2.740663 2.325994 5.025764 3.660601 1.452008 0.000000 2.762602 5.601240 1.487066 3.783587 2.811236 4.926660 2.499027 3.809232 2.509314 4.400524 4.155655 5.065372 0.000000 2.756226 2.726012 3.772589 1.490904 5.676227 4.938894 4.290313 3.819636 2.463966 2.514444 6.443213 6.122432 4.973065 0.000000 7.117176 6.517351 4.815380 6.422936 2.421547 3.788185 3.695363 4.226016 6.130694 5.705520 1.487686 2.565869 5.010871 7.902541 0.000000 7.675439 5.124712 5.627557 6.097184 3.795241 2.425412 4.232235 3.685459 6.480912 4.851483 2.564227 1.491579 6.520876 7.363552 3.003069 0.000000 2.287806 6.043450 2.137362 3.964924 3.902402 5.809860 3.412422 4.584201 2.556419 4.885805 5.245752 6.083356 1.107187 4.890736 6.115857 7.557222 0.000000 3.523065 6.085239 2.137783 4.422239 2.785737 5.127051 2.807883 4.149768 3.239863 4.897140 4.056627 5.094432 1.104439 5.650156 4.731039 6.486790 1.799683 0.000000 3.526261 6.088628 2.137869 4.421783 2.783344 5.127767 2.807393 4.150564 3.240055 4.898492 4.055087 5.094308 1.104432 5.641924 4.728477 6.486829 1.799786 1.789981 0.000000 2.446585 3.703467 4.005328 2.145297 6.133464 5.748499 4.779062 4.546557 2.599326 3.381066 7.031690 6.861328 4.983094 1.104673 8.449675 8.162286 4.692293 5.599036 5.770090 0.000000 3.108843 3.181140 4.234315 2.140598 6.132709 5.400379 4.775061 4.322119 2.952688 3.058411 6.896969 6.574078 5.362846 1.103119 8.340853 7.790327 5.224514 6.186075 5.869970 1.792872 0.000000 3.778321 2.342565 4.533328 2.136362 6.172738 4.956395 4.803948 4.048975 3.356905 2.602905 6.765801 6.230385 5.834879 1.106431 8.248214 7.331296 5.848289 6.411540 6.528124 1.800122 1.792921 0.000000 7.776599 6.915686 5.497884 6.988608 3.160735 4.144951 4.347856 4.737514 6.772295 6.188968 2.148800 2.885471 5.729066 8.448605 1.101219 2.975020 6.823481 5.295608 5.585444 8.971897 8.984723 8.694349 0.000000 7.045645 7.148242 4.785916 6.715488 2.530562 4.589383 3.915531 4.757667 6.191199 6.213559 2.162199 3.494225 4.645952 8.205764 1.104210 4.096916 5.716682 4.267632 4.264112 8.646496 8.635265 8.668849 1.773878 0.000000 7.776988 6.916512 5.497620 6.986678 3.160242 4.144944 4.347439 4.737194 6.771316 6.188300 2.148760 2.885818 5.729580 8.441095 1.101227 2.976041 6.823689 5.588791 5.294184 9.076886 8.769588 8.777738 1.776540 1.773876 0.000000 8.214014 5.832803 6.118043 6.734211 4.154954 3.160030 4.745854 4.336444 7.042682 5.533698 2.888984 2.153143 6.901001 8.021650 2.985508 1.098920 7.956450 6.692250 6.926121 8.740239 8.552261 7.962752 2.554673 4.051568 3.114110 0.000000 8.215073 5.833368 6.118541 6.732438 4.155358 3.159518 4.746031 4.336145 7.042309 5.532867 2.889453 2.153130 6.902449 8.013855 2.986211 1.098928 7.957665 6.928314 6.693869 8.848574 8.325418 8.053902 3.113594 4.052565 2.556377 1.781758 0.000000 7.980469 4.793583 6.115743 6.155301 4.590176 2.526066 4.750975 3.892633 6.765987 4.786645 3.487769 2.156544 7.175920 7.275060 4.096263 1.105290 8.155974 7.216354 7.217171 8.142057 7.682675 7.091718 4.042596 5.181909 4.043774 1.770594 1.770582 0.000000 0.9349124 0.4077279 0.2859783 -14.02500 -10.04877 -10.02038 -10.00872 -9.97631 -9.96572 -9.96282 -9.93620 -9.92970 -9.91095 -9.90229 -1.01271 -0.99398 -0.93715 -0.89395 -0.86630 -0.84805 -0.75518 -0.70077 -0.68156 -0.65980 -0.64794 -0.60123 -0.59438 -0.57316 -0.53564 -0.50772 -0.49871 -0.45668 -0.44430 -0.42498 -0.41981 -0.40985 -0.40599 -0.39235 -0.38510 -0.38270 -0.37900 -0.37260 -0.36106 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22.30197 22.38743 22.40834 22.54553 22.55478 22.57793 22.59994 22.61021 22.66282 22.67516 31.47227 31.49434 31.51558 31.56638 41.53799 41.55597 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75666 -18.75424 -14.07084 -14.05946 -14.02908 -14.02500 -10.04877 -10.02038 -10.00872 -9.97631 -9.96572 -9.96282 -9.93620 -9.92970 -9.91095 -9.90229 -1.01271 -0.99398 -0.93715 -0.89395 -0.86630 -0.84805 -0.75518 -0.70077 -0.68156 -0.65980 -0.64794 -0.60123 -0.59438 -0.57316 -0.53564 -0.50772 -0.49871 -0.45668 -0.44430 -0.42498 -0.41981 -0.40985 -0.40599 -0.39235 -0.38510 -0.38270 -0.37900 -0.37260 -0.36106 -0.36066 -0.35575 -0.35200 -0.35084 -0.34543 -0.30700 -0.28123 -0.25845 -0.25457 -0.24042 -0.22573 -0.21747 -0.21168 -0.10585 -0.07385 -0.03039 0.00727 0.05929 0.07326 0.08608 0.08932 0.09229 0.10192 0.10819 0.11151 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-1.77202 -0.12151 0.88194 -0.29074 0.97823 -0.41009 0.21664 0.02177 -1.15508 0.09505 -0.07195 -0.08710 0.14609 -0.10123 -0.01902 -0.05039 -0.00235 0.00650 0.00565 0.00325 -0.02401 0.05197 -0.09905 0.07206 0.01074 0.00215 -0.00724 -0.00603 0.01341 -0.00656 -0.00177 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13243 0.85925 0.97008 0.83625 1.12762 1.23479 1.05582 0.26239 0.36550 0.38088 1.13244 0.85921 0.97454 0.83626 1.31889 1.07922 1.01337 0.42268 0.19014 0.35102 1.15919 0.83102 0.82133 0.73639 0.95753 0.96511 1.16079 0.04290 0.11408 0.42341 1.15928 0.83095 0.82866 0.72473 0.97019 0.95186 1.14156 0.12147 0.06401 0.44442 1.15973 0.83028 0.88420 0.76401 0.91972 1.16327 0.85073 -0.14396 0.29439 0.29562 1.15978 0.83019 0.89384 0.76106 0.93572 1.18397 0.80137 -0.15376 0.26097 0.25766 1.17433 0.81406 0.77045 0.27684 0.85198 0.91545 0.80457 -0.05842 0.12519 0.19690 1.17423 0.81399 0.75705 0.41182 0.89080 0.89390 0.84331 -0.00488 0.12591 0.24015 1.17439 0.81435 0.78827 0.14636 0.86422 0.86350 0.79909 0.07833 0.10837 0.15342 1.17446 0.81385 0.79143 0.21400 0.88361 0.87821 0.76239 0.08325 0.06788 0.15216 1.17445 0.81400 0.77418 0.36534 0.89816 0.91540 0.73614 -0.11146 0.09028 0.20068 1.17437 0.81406 0.76662 0.36972 0.90110 0.89870 0.77629 -0.07847 0.08412 0.21321 1.17424 0.81437 0.73421 0.70812 0.99293 0.72951 0.96360 0.20249 0.07953 0.21878 1.17424 0.81438 0.73394 0.70098 0.78792 0.93521 0.96365 0.09849 0.16409 0.22597 1.17415 0.81429 0.72537 0.72057 0.89890 0.93026 0.92656 0.16424 0.22337 0.20408 1.17415 0.81429 0.72499 0.71865 0.89733 0.93217 0.92499 0.16792 0.23257 0.19839 0.50057 0.22888 0.50834 0.24426 0.50834 0.24422 0.50483 0.23672 0.50945 0.24192 0.50264 0.23220 0.50713 0.25738 0.50532 0.23604 0.50712 0.25737 0.50959 0.26261 0.50958 0.26263 0.50422 0.22825 3.5081 2.7330 0.0358 4.4471 -82.0902 -102.6315 -91.4693 5.4235 -0.0386 0.0622 9.9735 -10.5679 0.5944 5.4235 -0.0386 0.0622 59.4775 48.6417 2.8395 -0.0166 -37.4827 0.9721 -4.6296 -1.8907 -0.1659 -0.0866 -3178.6637 -1506.9215 -114.1225 130.4903 -5.2900 -66.7363 8.0671 -10.6746 3.9953 -788.3400 -553.4216 -258.8713 1.4677 -0.6278 -5.0211 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 0 208.1325999999999 AuxInfo=1/0/N:16,15,13,14,12,11,8,7,10,9,6,5,3,4,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:28O1O1NNN2N2C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;s3s5;s6s7;s1s3s4;s2s4s8;s5;s6s11;s3;s4;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.683640 0.000000 2.345313 4.158327 0.000000 2.336765 2.347139 2.407508 0.000000 4.708972 4.867866 2.363661 4.152409 0.000000 5.505935 2.870290 3.700859 3.697996 2.836751 0.000000 3.613941 3.701152 1.395998 2.784898 1.368499 2.425674 0.000000 4.141756 2.437232 2.456953 2.443165 2.437088 1.364216 1.425827 0.000000 1.261680 3.671278 1.416408 1.416122 3.680662 4.244283 2.458399 2.880132 0.000000 3.678990 1.257722 2.901764 1.433516 3.790066 2.453299 2.528161 1.485972 2.544985 0.000000 5.919937 5.070232 3.602070 4.965902 1.361753 2.433733 2.336410 2.744219 4.793988 4.229999 0.000000 6.263087 4.229345 4.138283 4.784000 2.441090 1.360895 2.742297 2.341555 5.028913 3.699314 1.441013 0.000000 2.799982 5.639054 1.481013 3.764381 2.765706 4.915161 2.489693 3.809029 2.487641 4.382751 4.127084 5.044820 0.000000 2.723350 2.793448 3.741344 1.482758 5.633050 4.947706 4.266590 3.815721 2.450961 2.500437 6.430421 6.141122 4.938354 0.000000 7.158026 6.557237 4.813017 6.428459 2.450470 3.819121 3.706311 4.252305 6.117947 5.738018 1.508098 2.575896 4.977873 7.903427 0.000000 7.747484 5.151156 5.647929 6.130567 3.827982 2.454759 4.251963 3.711487 6.502175 4.905611 2.580671 1.509691 6.518792 7.402319 3.033139 0.000000 2.264245 6.040861 2.090263 3.897476 3.841332 5.766979 3.371930 4.547207 2.487061 4.820371 5.202255 6.041466 1.099065 4.804864 6.076193 7.534870 0.000000 3.558326 6.113420 2.127602 4.397065 2.734470 5.105833 2.791266 4.141061 3.214414 4.874184 4.016915 5.060587 1.101762 5.607039 4.683398 6.471540 1.808657 0.000000 3.557922 6.113360 2.127574 4.397339 2.735359 5.104665 2.791247 4.140491 3.214299 4.874054 4.017074 5.059499 1.101769 5.607748 4.684658 6.469718 1.808667 1.786811 0.000000 2.686232 3.555990 4.058355 2.128233 6.074569 5.605758 4.742047 4.441967 2.728020 3.229668 6.948933 6.749667 5.096755 1.101950 8.388101 8.037546 4.824032 5.640437 5.916476 0.000000 2.695237 3.548456 4.063089 2.128687 6.077074 5.601347 4.743729 4.439674 2.733579 3.225526 6.949290 6.746749 5.103748 1.102048 8.389668 8.032779 4.832811 5.923125 5.647033 1.786622 0.000000 3.800285 2.253076 4.498214 2.091924 6.095931 4.872813 4.740716 3.966426 3.356568 2.492992 6.698412 6.172464 5.816332 1.099152 8.202818 7.281744 5.799778 6.441129 6.443544 1.810117 1.809651 0.000000 7.826906 6.956099 5.503764 7.000918 3.194991 4.177232 4.364211 4.766459 6.768164 6.227636 2.169394 2.895654 5.706687 8.454870 1.106391 2.999250 6.794013 5.258750 5.553120 8.868548 9.046507 8.693372 0.000000 7.022262 7.142503 4.725893 6.659284 2.507589 4.579590 3.874425 4.735340 6.115323 6.188162 2.145932 3.473886 4.558329 8.140470 1.100297 4.115670 5.628770 4.169676 4.172435 8.557146 8.560807 8.573429 1.795817 0.000000 7.827168 6.959485 5.503860 7.003029 3.195029 4.179041 4.364913 4.768284 6.768956 6.230236 2.169757 2.896585 5.705340 8.457566 1.106396 2.999011 6.792787 5.550285 5.257795 9.047444 8.871379 8.697988 1.775224 1.795749 0.000000 8.295777 5.873020 6.147098 6.776977 4.196549 3.200387 4.775281 4.374112 7.072182 5.598448 2.912066 2.176494 6.905545 8.066924 3.012404 1.106632 7.943765 6.683058 6.915087 8.594659 8.773339 7.972873 2.575115 4.076728 3.127924 0.000000 8.293690 5.874861 6.145079 6.776799 4.195035 3.200874 4.773923 4.373973 7.070639 5.599075 2.911249 2.176392 6.902534 8.067331 3.012475 1.106626 7.940701 6.913544 6.678040 8.777074 8.589834 7.975543 3.129298 4.076552 2.574947 1.778608 0.000000 8.005129 4.766304 6.090185 6.144006 4.579805 2.501870 4.722627 3.865009 6.743554 4.794639 3.470713 2.138743 7.133033 7.274286 4.113146 1.100394 8.087349 7.163499 7.161063 7.944761 7.937806 6.992414 4.063284 5.181981 4.063268 1.793583 1.793669 0.000000 0.9308868 0.4057520 0.2846185 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6648 LenP2D= 22373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.70D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -756.421221082904 -755.686318090407 0.734902992497 -756.335761621315 -0.649443530908 -756.759470869508 -0.423709248193 -756.767588719933 -0.008117850426 -756.792660340827 -0.025071620893 -756.794332701235 -0.001672360408 -756.794548435152 -0.000215733917 -756.794579585303 -0.000031150151 -756.794583564094 -0.000003978791 -756.794562031239 0.000021532855 -756.794561820872 0.000000210367 -756.794562344297 -0.000000523425 -756.794562432408 -0.000000088110 -756.794562458894 -0.000000026487 -756.794562460174 -0.000000001279 -756.794562460196 -0.000000000022 -756.794562460207 -0.000000000011 -756.794562460190 0.000000000017 -756.794562460 19 7.537370243257e+02 -3.972578640974e+03 1.358494683584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38017359e+00 1.07523565e+00 1.40698778e-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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.057548330 0.029741111 -0.000257225 0.003208124 -0.077039607 0.000681992 0.001599338 -0.000318815 0.000106542 -0.003290179 0.005007362 -0.001450426 -0.022072943 0.003476844 -0.000124466 -0.012955256 -0.005314249 -0.000026113 0.004280607 0.003619122 0.000125295 0.003811398 -0.003989954 -0.000097723 0.053869684 -0.021923409 -0.000007395 -0.010364785 0.069873112 -0.000668259 -0.002076951 -0.011139827 0.000035564 0.007698506 0.011443890 -0.000014795 -0.000624945 0.003210807 -0.000044532 -0.000875470 -0.002627999 -0.003753527 0.009367466 0.010868907 -0.000012691 0.006012125 -0.011777390 0.000082921 0.003301606 -0.007225718 0.000058727 0.000556991 -0.001615726 0.001168399 0.000597270 -0.001641486 -0.001134669 0.004372084 0.001955746 0.002119179 -0.000066386 0.000250694 0.000750119 0.003894506 0.004212528 0.002400412 0.003187348 -0.002518932 -0.001617052 -0.004234415 -0.002812506 -0.000008423 0.003165913 -0.002502840 0.001695582 0.004570923 0.002719677 -0.002537481 0.004552821 0.002734375 0.002571993 -0.003937050 0.003334283 -0.000041951 0.077039607 0.015562299 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -756.804711204369 -756.804720126135 -0.000008921766 -756.804720077908 0.000000048228 -756.804720133383 -0.000000055475 -756.804720134616 -0.000000001233 -756.804720134963 -0.000000000348 -756.804720135060 -0.000000000096 -756.804720135041 0.000000000018 -756.804720135 8 7.533819719787e+02 -3.965849549838e+03 1.355269377282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.757469 -18.754488 -14.076859 -14.068392 -14.032547 -14.030107 -10.052471 -10.024387 -10.011499 -9.980098 -9.972194 -9.968169 -9.936761 -9.929047 -9.914594 -9.907008 -0.997105 -0.966034 -0.938580 -0.895428 -0.869785 -0.850081 -0.757021 -0.703723 -0.682784 -0.664801 -0.652153 -0.604048 -0.599992 -0.577699 -0.537399 -0.509013 -0.499990 -0.459533 -0.447573 -0.423846 -0.420583 -0.411680 -0.405281 -0.390835 -0.383143 -0.379956 -0.376882 -0.371748 -0.365148 -0.360688 -0.355964 -0.354864 -0.349174 -0.347945 -0.306932 -0.281366 -0.261890 -0.247922 -0.242015 -0.224574 -0.221660 -0.213576 -0.112416 -0.078480 -0.040784 -0.000494 0.059999 0.071815 0.083985 0.085848 0.088287 0.099200 0.104690 0.109512 0.118456 0.133273 0.138719 0.143794 0.154574 0.161255 0.162839 0.170366 0.173216 0.177141 0.183690 0.194240 0.199659 0.201615 0.207992 0.215942 0.230702 0.237161 0.239629 0.247011 0.258643 0.263396 0.267204 0.271699 0.275901 0.295225 0.300420 0.313340 0.318737 0.319155 0.333371 0.356763 0.358901 0.363974 0.367819 0.372068 0.383688 0.384274 0.399304 0.421632 0.423015 0.436501 0.437916 0.455529 0.468296 0.481980 0.499031 0.509637 0.532240 0.565960 0.566052 0.571192 0.586197 0.609822 0.612581 0.665731 0.669797 0.710263 0.710420 0.724177 0.739436 0.767095 0.781535 0.810245 0.819538 0.834759 0.838269 0.849698 0.866244 0.884966 0.906858 0.924378 0.945351 0.951515 0.985560 0.993990 1.005063 1.024640 1.063106 1.081180 1.083553 1.093366 1.106872 1.126358 1.128496 1.144447 1.168332 1.189702 1.204784 1.246914 1.291122 1.327841 1.384097 1.420270 1.452995 1.538856 1.667315 1.703820 22.294189 22.381504 22.399572 22.549862 22.552804 22.572356 22.599133 22.601161 22.655664 22.665707 31.465578 31.489862 31.510645 31.561596 41.538049 41.551511 29.117367 29.117026 22.044638 22.045153 22.044964 22.045117 15.958486 15.955753 15.954231 15.955785 15.952416 15.955372 15.956960 15.956931 15.955066 15.955267 2.219359 2.545077 1.938960 2.093498 2.205843 2.091684 1.693209 1.497474 1.555580 1.749347 1.638059 1.664917 1.753103 1.742953 1.591997 1.499387 1.711929 1.127153 1.593107 1.029673 1.549589 1.103555 1.529880 2.087305 1.080509 1.721895 1.067815 1.462444 1.311296 1.295208 1.516942 1.352481 1.615649 1.381371 1.561196 1.518491 1.946057 2.390913 2.068182 2.226335 1.787908 2.203126 1.910588 1.835588 2.213543 2.143160 1.766852 1.277274 1.631145 2.310342 1.523691 1.160242 1.507144 1.065645 1.492123 1.054915 1.611346 2.060633 1.217623 1.791155 0.823645 1.970282 0.941397 1.703803 1.638367 1.389345 1.247899 1.091624 1.706092 1.516293 1.214664 1.218781 2.157876 1.873894 1.683873 1.657557 1.463385 1.422111 1.810355 2.118910 1.997656 2.333841 2.328963 1.305862 1.450741 1.318356 2.356820 2.392250 2.009714 2.257845 2.341143 1.396853 1.568761 1.713438 2.302929 1.384858 3.176477 2.641333 3.153226 2.648494 1.569634 2.397572 3.553496 2.347982 2.178293 3.147061 2.032036 2.008156 2.224824 2.361946 2.404361 2.265612 2.233462 2.381106 2.137209 2.679633 2.605145 2.822744 2.509948 2.933127 2.496219 2.889216 2.776196 3.028457 2.922640 2.641671 2.820972 2.721518 2.518640 2.740503 2.683229 2.864678 2.549341 2.542991 2.822727 2.761645 2.853128 2.705419 2.558014 2.769744 2.766716 2.790222 2.781239 2.829839 2.843337 2.634519 4.018510 3.884600 4.183048 4.305711 5.186422 5.190231 57.409925 57.419435 57.400264 57.395165 57.396409 57.397241 57.396618 57.404025 57.379128 57.389546 80.074805 80.070056 80.071333 80.067136 105.844656 105.843175 7.533819719787D+02 PT3283S 2017-12-16T09:51:58.000+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 O O N N N N C C C C C C C C C C H H H H H H H H H H H H -0.225009 -0.177766 -0.211739 -0.237120 -0.017976 0.069181 0.128654 -0.146296 0.209704 0.178771 0.142827 0.080283 -0.617776 -0.598883 -0.781793 -0.785458 0.270553 0.247405 0.247432 0.258448 0.248630 0.265166 0.235485 0.258645 0.235511 0.227800 0.227791 0.267532 0.00000 -14.03011 -10.05247 -10.02439 -10.01150 -9.98010 -9.97219 -9.96817 -9.93676 -9.92905 -9.91459 -9.90701 -0.99710 -0.96603 -0.93858 -0.89543 -0.86979 -0.85008 -0.75702 -0.70372 -0.68278 -0.66480 -0.65215 -0.60405 -0.59999 -0.57770 -0.53740 -0.50901 -0.49999 -0.45953 -0.44757 -0.42385 -0.42058 -0.41168 -0.40528 -0.39083 -0.38314 -0.37996 -0.37688 -0.37175 -0.36515 -0.36069 -0.35596 -0.35486 -0.34917 -0.34795 -0.30693 -0.28137 -0.26189 -0.24792 -0.24202 -0.22457 -0.22166 -0.21358 -0.11242 -0.07848 -0.04078 -0.00049 0.06000 0.07182 0.08399 0.08585 0.08829 0.09920 0.10469 0.10951 0.11846 0.13327 0.13872 0.14379 0.15457 0.16126 0.16284 0.17037 0.17322 0.17714 0.18369 0.19424 0.19966 0.20161 0.20799 0.21594 0.23070 0.23716 0.23963 0.24701 0.25864 0.26340 0.26720 0.27170 0.27590 0.29523 0.30042 0.31334 0.31874 0.31916 0.33337 0.35676 0.35890 0.36397 0.36782 0.37207 0.38369 0.38427 0.39930 0.42163 0.42301 0.43650 0.43792 0.45553 0.46830 0.48198 0.49903 0.50964 0.53224 0.56596 0.56605 0.57119 0.58620 0.60982 0.61258 0.66573 0.66980 0.71026 0.71042 0.72418 0.73944 0.76709 0.78153 0.81024 0.81954 0.83476 0.83827 0.84970 0.86624 0.88497 0.90686 0.92438 0.94535 0.95151 0.98556 0.99399 1.00506 1.02464 1.06311 1.08118 1.08355 1.09337 1.10687 1.12636 1.12850 1.14445 1.16833 1.18970 1.20478 1.24691 1.29112 1.32784 1.38410 1.42027 1.45299 1.53886 1.66731 1.70382 22.29419 22.38150 22.39957 22.54986 22.55280 22.57236 22.59913 22.60116 22.65566 22.66571 31.46558 31.48986 31.51065 31.56160 41.53805 41.55151 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 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6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13252 0.85918 0.97322 0.86010 1.09142 1.23430 1.05512 0.27084 0.38457 0.39609 1.13254 0.85913 0.97816 0.85974 1.32045 1.03622 1.01262 0.43902 0.20950 0.36647 1.15916 0.83102 0.82260 0.72303 0.96147 0.97433 1.15766 0.03432 0.11106 0.41873 1.15926 0.83097 0.82885 0.71675 0.97736 0.95548 1.13661 0.11051 0.06277 0.43802 1.15973 0.83027 0.88391 0.76680 0.92148 1.16171 0.85066 -0.13778 0.29217 0.29677 1.15981 0.83018 0.89488 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0.26012 0.50649 0.26638 0.50649 0.26639 0.50562 0.22679 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 O O N N N N C C C C C C C C C C H H H H H H H H H H H H -0.257356 -0.213866 -0.193379 -0.216574 -0.025725 0.061223 0.123813 -0.122078 0.209995 0.165453 0.140719 0.088325 -0.612427 -0.596944 -0.769263 -0.773703 0.271451 0.248451 0.248377 0.252571 0.252506 0.271058 0.234672 0.256188 0.234672 0.227134 0.227116 0.267593 0.00000 1.51328173e+00 1.16048991e+00 2.00435982e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8464 2.9497 0.0509 4.8475 -83.0782 -104.1052 -91.7257 5.5001 0.0953 -0.1589 9.8915 -11.1355 1.2440 5.5001 0.0953 -0.1589 68.2170 52.4786 1.8970 3.2842 -38.1349 0.3413 -4.6264 -0.4275 1.4376 -0.0805 -3209.6938 -1525.6785 -114.6678 134.8513 -4.8814 -61.3462 -9.9488 -6.6145 -8.5246 -805.0988 -555.3075 -262.1859 -2.3940 -2.8762 -5.3176 0 -756.8047201 7.469E-9 8.631E-6 7.3540766,-8.2789656,0.924889,4.0891571,0.0708374,-0.1181753 C01 [X(C10H12N4O2)] 1.5132817 1.1604899 0.0200436 @ 0.000002726 -0.000014316 -0.000005330 0.000008366 0.000016908 -0.000002063 0.000006709 -0.000005140 -0.000001462 0.000000601 -0.000002345 -0.000002870 -0.000019786 0.000001632 0.000002488 -0.000011105 -0.000003367 -0.000001037 0.000009619 0.000009309 -0.000007495 0.000007652 0.000002082 -0.000004518 -0.000016267 0.000009941 0.000013315 0.000002760 -0.000036270 0.000005002 0.000008107 -0.000007753 0.000021768 0.000005585 0.000002147 0.000002004 0.000001504 0.000007546 -0.000003850 -0.000013609 0.000031858 0.000015949 -0.000000603 -0.000000983 -0.000018396 -0.000000672 -0.000001923 -0.000008271 0.000001533 -0.000001314 0.000001558 0.000002402 -0.000002067 0.000002723 -0.000000767 -0.000000304 0.000000324 -0.000002439 -0.000001045 -0.000004272 -0.000002036 0.000002732 -0.000003643 0.000005991 0.000002468 -0.000005459 0.000005249 -0.000003275 0.000002660 -0.000000087 -0.000001036 -0.000001500 -0.000001061 -0.000001568 0.000004530 0.000002353 -0.000002008 -0.000002277 0.000000049 -0.000000259 0.000000300 -0.000002775 -0.000001647 -0.000000180 208.1325999999999 AuxInfo=1/0/N:16,15,13,14,12,11,8,7,10,9,6,5,3,4,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:28O1O1NNN2N2C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;s3s5;s6s7;s1s3s4;s2s4s8;s5;s6s11;s3;s4;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000236279 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H12N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.1325999999999 0 1 AuxInfo=1/0/N:16,15,13,14,12,11,8,7,10,9,6,5,3,4,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:28O1O1NNN2N2C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;s3s5;s6s7;s1s3s4;s2s4s8;s5;s6s11;s3;s4;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5381.inp" -scrdir="/scratch/" chk=000236279-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 000236279 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000064 0.000018 0.017762 0.004197 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.729863e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1100.3934992431 184 432 184 58 58 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 28 28 28 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 0 208.1325999999999 AuxInfo=1/0/N:16,15,13,14,12,11,8,7,10,9,6,5,3,4,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:28O1O1NNN2N2C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;s3s5;s6s7;s1s3s4;s2s4s8;s5;s6s11;s3;s4;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.683640 0.000000 2.345312 4.158327 0.000000 2.336765 2.347140 2.407507 0.000000 4.708971 4.867866 2.363662 4.152408 0.000000 5.505934 2.870290 3.700859 3.697996 2.836751 0.000000 3.613941 3.701153 1.395998 2.784898 1.368498 2.425675 0.000000 4.141756 2.437233 2.456953 2.443165 2.437088 1.364216 1.425827 0.000000 1.261679 3.671279 1.416407 1.416122 3.680661 4.244283 2.458399 2.880133 0.000000 3.678990 1.257722 2.901765 1.433516 3.790066 2.453299 2.528162 1.485972 2.544985 0.000000 5.919936 5.070232 3.602071 4.965902 1.361753 2.433733 2.336410 2.744219 4.793988 4.229999 0.000000 6.263087 4.229345 4.138283 4.783999 2.441090 1.360895 2.742297 2.341555 5.028913 3.699314 1.441013 0.000000 2.799982 5.639055 1.481013 3.764380 2.765706 4.915162 2.489692 3.809029 2.487641 4.382751 4.127083 5.044820 0.000000 2.723350 2.793448 3.741344 1.482758 5.633050 4.947705 4.266590 3.815721 2.450961 2.500436 6.430421 6.141122 4.938354 0.000000 7.158025 6.557237 4.813017 6.428458 2.450469 3.819121 3.706310 4.252304 6.117946 5.738017 1.508097 2.575896 4.977873 7.903426 0.000000 7.747483 5.151156 5.647929 6.130567 3.827982 2.454759 4.251963 3.711487 6.502175 4.905611 2.580671 1.509690 6.518792 7.402319 3.033139 0.000000 2.264245 6.040861 2.090263 3.897475 3.841332 5.766979 3.371930 4.547207 2.487060 4.820371 5.202255 6.041466 1.099065 4.804864 6.076193 7.534870 0.000000 3.558326 6.113420 2.127602 4.397065 2.734470 5.105833 2.791266 4.141061 3.214413 4.874185 4.016915 5.060587 1.101763 5.607039 4.683397 6.471540 1.808657 0.000000 3.557922 6.113359 2.127574 4.397338 2.735358 5.104664 2.791246 4.140491 3.214299 4.874054 4.017073 5.059499 1.101768 5.607747 4.684657 6.469717 1.808668 1.786811 0.000000 2.686231 3.555991 4.058354 2.128233 6.074569 5.605758 4.742047 4.441967 2.728020 3.229668 6.948933 6.749668 5.096755 1.101951 8.388101 8.037546 4.824032 5.640437 5.916476 0.000000 2.695238 3.548456 4.063090 2.128688 6.077074 5.601347 4.743729 4.439675 2.733580 3.225527 6.949291 6.746750 5.103749 1.102048 8.389668 8.032780 4.832812 5.923125 5.647033 1.786622 0.000000 3.800285 2.253076 4.498214 2.091925 6.095930 4.872813 4.740717 3.966426 3.356569 2.492991 6.698412 6.172464 5.816332 1.099152 8.202817 7.281744 5.799778 6.441129 6.443543 1.810117 1.809651 0.000000 7.826905 6.956099 5.503764 7.000917 3.194991 4.177233 4.364211 4.766459 6.768163 6.227636 2.169393 2.895654 5.706686 8.454869 1.106390 2.999250 6.794012 5.258750 5.553119 8.868547 9.046507 8.693371 0.000000 7.022262 7.142504 4.725894 6.659284 2.507589 4.579591 3.874426 4.735341 6.115323 6.188163 2.145932 3.473886 4.558329 8.140470 1.100298 4.115670 5.628770 4.169676 4.172435 8.557147 8.560808 8.573429 1.795816 0.000000 7.827168 6.959486 5.503861 7.003029 3.195030 4.179042 4.364913 4.768285 6.768956 6.230236 2.169757 2.896586 5.705340 8.457566 1.106397 2.999011 6.792787 5.550285 5.257795 9.047445 8.871380 8.697988 1.775224 1.795749 0.000000 8.295777 5.873020 6.147099 6.776977 4.196549 3.200388 4.775282 4.374112 7.072183 5.598448 2.912066 2.176494 6.905545 8.066924 3.012404 1.106632 7.943765 6.683058 6.915087 8.594659 8.773339 7.972873 2.575115 4.076729 3.127925 0.000000 8.293690 5.874861 6.145080 6.776798 4.195035 3.200874 4.773923 4.373973 7.070639 5.599075 2.911249 2.176392 6.902534 8.067331 3.012475 1.106626 7.940702 6.913544 6.678040 8.777075 8.589835 7.975542 3.129299 4.076552 2.574948 1.778608 0.000000 8.005129 4.766304 6.090185 6.144005 4.579805 2.501870 4.722627 3.865009 6.743554 4.794639 3.470713 2.138743 7.133033 7.274286 4.113146 1.100394 8.087349 7.163499 7.161062 7.944761 7.937806 6.992413 4.063285 5.181982 4.063269 1.793583 1.793669 0.000000 C10H12N4O2 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 0 208.1325999999999 AuxInfo=1/0/N:16,15,13,14,12,11,8,7,10,9,6,5,3,4,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.1,16.1/rA:28O1O1NNN2N2C3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;;;s3s5;s6s7;s1s3s4;s2s4s8;s5;s6s11;s3;s4;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9308867 0.4057521 0.2846185 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= 7260 NPrTT= 37500 LenC2= 6648 LenP2D= 22373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.70D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -756.419931301657 -755.549058994306 0.870872307351 -756.279990853566 -0.730931859260 -756.768740401514 -0.488749547948 -756.773383966325 -0.004643564811 -756.801974730269 -0.028590763944 -756.804391255858 -0.002416525589 -756.804648898333 -0.000257642475 -756.804684569886 -0.000035671552 -756.804692947260 -0.000008377374 -756.804724010871 -0.000031063612 -756.804723308135 0.000000702737 -756.804724410341 -0.000001102206 -756.804724413119 -0.000000002778 -756.804724465437 -0.000000052318 -756.804724471788 -0.000000006350 -756.804724471995 -0.000000000208 -756.804724472009 -0.000000000014 -756.804724472027 -0.000000000018 -756.804724472 19 7.533819658407e+02 -3.965849569918e+03 1.355269380362e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022822. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.40D-15 1.15D-09 XBig12= 5.15D+02 1.20D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.40D-15 1.15D-09 XBig12= 2.29D+02 2.23D+00. 84 vectors produced by pass 2 Test12= 8.40D-15 1.15D-09 XBig12= 6.82D-01 8.61D-02. 84 vectors produced by pass 3 Test12= 8.40D-15 1.15D-09 XBig12= 4.30D-04 2.07D-03. 64 vectors produced by pass 4 Test12= 8.40D-15 1.15D-09 XBig12= 6.76D-08 2.97D-05. 14 vectors produced by pass 5 Test12= 8.40D-15 1.15D-09 XBig12= 6.69D-12 3.03D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.15D-09 XBig12= 1.01D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 416 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.639 -2.922 155.137 -0.026 -0.012 73.836 410.268 -15.735 342.952 -0.084 -0.003 118.972 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1508.800S 2017-12-16T09:58:23.000+01:00 -18.75747 -18.75448 -14.07686 -14.06839 -14.03255 -14.03011 -10.05247 -10.02439 -10.01150 -9.98010 -9.97220 -9.96817 -9.93676 -9.92905 -9.91459 -9.90701 -0.99710 -0.96603 -0.93858 -0.89543 -0.86978 -0.85008 -0.75702 -0.70372 -0.68279 -0.66480 -0.65215 -0.60405 -0.59999 -0.57770 -0.53740 -0.50901 -0.49999 -0.45953 -0.44757 -0.42385 -0.42058 -0.41168 -0.40528 -0.39083 -0.38314 -0.37996 -0.37688 -0.37175 -0.36515 -0.36069 -0.35596 -0.35486 -0.34917 -0.34795 -0.30693 -0.28137 -0.26189 -0.24792 -0.24201 -0.22457 -0.22166 -0.21358 -0.11242 -0.07848 -0.04078 -0.00049 0.06000 0.07182 0.08399 0.08585 0.08829 0.09920 0.10469 0.10951 0.11845 0.13327 0.13872 0.14379 0.15457 0.16125 0.16284 0.17036 0.17321 0.17714 0.18369 0.19424 0.19966 0.20161 0.20798 0.21594 0.23070 0.23716 0.23963 0.24701 0.25864 0.26339 0.26721 0.27170 0.27590 0.29522 0.30042 0.31334 0.31874 0.31916 0.33338 0.35676 0.35890 0.36397 0.36782 0.37207 0.38369 0.38427 0.39930 0.42163 0.42301 0.43651 0.43792 0.45553 0.46830 0.48198 0.49903 0.50964 0.53224 0.56596 0.56605 0.57119 0.58619 0.60982 0.61258 0.66574 0.66980 0.71027 0.71042 0.72418 0.73944 0.76709 0.78154 0.81024 0.81954 0.83476 0.83827 0.84970 0.86624 0.88497 0.90686 0.92438 0.94535 0.95152 0.98556 0.99399 1.00506 1.02464 1.06311 1.08118 1.08356 1.09336 1.10687 1.12636 1.12850 1.14445 1.16834 1.18971 1.20479 1.24692 1.29112 1.32784 1.38410 1.42027 1.45300 1.53886 1.66732 1.70380 22.29419 22.38150 22.39957 22.54986 22.55281 22.57236 22.59913 22.60116 22.65566 22.66570 31.46558 31.48986 31.51064 31.56159 41.53805 41.55151 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 O O N N N N C C C C C C C C C C H H H H H H H H H H H H -0.257362 -0.213860 -0.193393 -0.216576 -0.025743 0.061228 0.123865 -0.122129 0.210057 0.165465 0.140758 0.088270 -0.612451 -0.596953 -0.769264 -0.773708 0.271455 0.248449 0.248380 0.252573 0.252504 0.271057 0.234669 0.256189 0.234667 0.227140 0.227121 0.267595 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 O O N N N N C C C C C C C C C C -0.257362 -0.213860 -0.193393 -0.216576 -0.025743 0.061228 0.123865 -0.122129 0.210057 0.165465 0.140758 0.088270 0.155833 0.179180 -0.043739 -0.051852 0.00000 1.53852645e+00 1.12706156e+00 -8.80067816e-04 2.20638597e+02 -2.92186652e+00 1.55136930e+02 -2.62241483e-02 -1.18682698e-02 7.38363195e+01 -4.2695 -0.0005 -0.0002 0.0005 5.6511 9.1361 53.9973 64.7667 84.0329 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.8542 64.7304 83.9157 92.4705 118.6648 125.0350 139.2348 159.9219 196.0653 221.9394 238.5206 279.3333 310.5511 319.7212 355.2725 368.4381 386.8077 392.9154 403.8075 477.6256 477.8641 485.5998 574.1011 617.6076 643.5466 667.1088 708.9485 714.2140 737.3698 769.3616 799.0711 923.6135 951.2615 995.8800 1002.3198 1024.3687 1053.4982 1056.7233 1099.7329 1128.5272 1129.5199 1161.1050 1175.7938 1235.2073 1246.5430 1287.3592 1309.2706 1332.4353 1387.8710 1392.2131 1403.8183 1411.4376 1429.0234 1438.5128 1455.1947 1460.3308 1467.3931 1473.9181 1474.1754 1475.9671 1477.5487 1490.9941 1511.2674 1536.1775 1600.4791 1639.6301 2980.0932 2983.7067 3015.6989 3017.0261 3053.2899 3058.4937 3108.2662 3108.9370 3119.9949 3121.2817 3144.3771 3145.4376 4.2535 3.9905 1.0541 1.0975 3.4105 2.9153 1.0386 1.2171 3.8706 4.5107 4.3257 2.5425 2.9431 4.8196 4.1118 4.6459 4.7497 8.0455 6.3438 8.7194 5.4823 6.3010 5.4095 4.8692 8.2419 7.1463 8.6191 6.9705 4.8986 4.9536 9.7233 2.5653 4.1846 2.0082 1.9275 1.4167 2.4425 1.6787 3.1663 1.3012 1.3106 3.7102 6.2402 4.3784 3.0625 7.3840 5.7841 6.3599 1.6157 2.1874 1.3129 1.4608 1.3717 1.4025 1.5100 1.0467 1.1791 1.0441 1.0449 1.0692 1.0435 1.4693 5.1726 6.3351 10.9232 9.7661 1.0389 1.0389 1.0329 1.0331 1.0969 1.0964 1.1022 1.1023 1.0978 1.0982 1.1024 1.1021 0.0073 0.0099 0.0044 0.0055 0.0283 0.0269 0.0119 0.0183 0.0877 0.1309 0.1450 0.1169 0.1672 0.2903 0.3058 0.3716 0.4187 0.7318 0.6095 1.1720 0.7376 0.8754 1.0505 1.0943 2.0111 1.8738 2.5524 2.0949 1.5693 1.7275 3.6579 1.2894 2.2310 1.1735 1.1409 0.8759 1.5971 1.1044 2.2562 0.9764 0.9851 2.9471 5.0829 3.9359 2.8038 7.2101 5.8418 6.6527 1.8337 2.4980 1.5245 1.7146 1.6504 1.7099 1.8840 1.3152 1.4959 1.3364 1.3379 1.3723 1.3422 1.9245 6.9606 8.8082 16.4855 15.4690 5.4360 5.4493 5.5345 5.5405 6.0249 6.0429 6.2740 6.2771 6.2964 6.3039 6.4219 6.4244 0.0451 1.0372 0.0560 1.0243 10.1309 1.1692 0.4737 0.3989 2.7961 0.5015 1.2412 0.3516 2.1134 0.6456 7.7849 4.4832 1.2186 31.7317 1.0518 11.8500 15.4837 2.9627 8.5613 0.0567 1.0585 3.0928 3.8519 11.4955 5.9724 0.1570 4.6932 8.7352 19.4016 33.9418 18.0686 7.3494 27.3126 0.0154 28.7284 0.3167 0.0034 3.5981 26.6879 4.6845 6.9467 124.8585 122.8952 49.3356 16.9583 70.2451 58.8563 1.8397 107.0003 27.4410 58.8207 1.2819 45.5313 6.1027 55.4576 6.6975 12.5870 194.4384 58.4972 83.6506 623.5235 192.5308 25.6469 7.1652 26.5902 24.8929 24.6689 5.4716 11.1173 20.3989 9.0158 5.7252 1.2794 0.4789 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.18 0.00 0.00 0.20 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.11 0.00 0.00 -0.09 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 0.00 -0.03 0.00 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