Gaussian 09 GINC-KIMIK2070 CBGUSER 000228575 EM64L-G09RevD.01 14-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 212.11799999999988 0 1 AuxInfo=1/0/N:13,14,7,8,9,10,15,16,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:32OOO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5s7;s6;s6s9;s1s3s5;s2s4s6;;s13;s1s13;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28254.inp" -scrdir="/scratch/" chk=000228575.chk nprocshared=4 mem=3GB #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 000228575 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 13 13 13 13 14 14 14 15 15 16 16 11 15 12 16 11 12 7 8 11 9 10 12 8 17 18 19 20 10 21 22 23 24 14 15 25 26 16 27 28 29 30 31 32 1.3807 1.4613 1.3807 1.4613 1.207 1.207 1.4896 1.4908 1.4256 1.4908 1.4896 1.4256 1.5174 1.0965 1.0935 1.0928 1.0972 1.5174 1.0972 1.0928 1.0935 1.0965 1.5291 1.5262 1.113 1.1082 1.5263 1.1082 1.113 1.1056 1.1041 1.1041 1.1056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 7 8 9 10 5 5 8 8 17 5 5 7 7 19 6 6 10 10 21 6 6 9 9 23 1 1 3 2 2 4 14 14 14 15 15 25 13 13 13 16 16 27 1 1 1 13 13 29 2 2 2 14 14 31 1 2 5 5 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 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 15 16 11 11 12 12 17 18 17 18 18 19 20 19 20 20 21 22 21 22 22 23 24 23 24 24 3 5 5 4 6 6 15 25 26 25 26 26 16 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 117.4606 117.461 123.3666 122.1042 122.1045 123.3667 114.9694 120.4438 120.6028 120.7126 111.4735 120.8066 114.7392 120.7812 120.6201 111.3769 114.7394 120.8066 120.6203 120.7807 111.377 120.4439 114.9695 120.7124 120.6031 111.4734 124.0183 109.023 126.669 124.0189 109.023 126.6682 110.8003 110.6079 110.7069 109.1187 109.6415 105.8356 110.7998 110.7066 110.607 109.6407 109.1177 105.8392 109.7365 100.6292 108.7749 113.4926 112.7052 110.7559 109.7353 108.7769 100.6301 112.7044 113.4915 110.7565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 11 16 16 12 12 12 11 11 11 11 7 7 8 8 12 12 12 12 9 9 10 10 17 17 18 18 21 21 22 22 15 15 15 25 25 25 26 26 26 14 14 14 25 25 25 26 26 26 13 13 13 27 27 27 28 28 28 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 15 15 15 12 12 16 16 16 7 7 8 8 11 11 11 11 9 9 10 10 12 12 12 12 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 5 13 29 30 4 6 14 31 32 17 18 19 20 1 3 1 3 21 22 23 24 2 4 2 4 19 20 19 20 23 24 23 24 16 27 28 16 27 28 16 27 28 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 -7.8259 166.3482 75.04 -165.0768 -48.6767 -7.8169 166.3558 75.0492 -48.667 -165.0688 -136.4813 1.4268 -3.4998 134.4036 42.6277 -143.3933 117.1068 -68.9142 134.4033 -3.5006 1.4275 -136.4807 117.1044 -68.918 42.6248 -143.3975 147.3989 -0.3347 -0.3864 -148.1201 -148.1199 -0.3347 -0.3864 147.3988 175.5431 -62.5884 54.4035 54.4014 176.2698 -66.7382 -62.5869 59.2816 176.2736 165.7255 54.0335 -72.89 -72.2575 176.0505 49.127 43.2335 -68.4586 164.618 165.7615 -72.8529 54.0697 43.2706 164.6563 -68.4212 -72.2236 49.162 176.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 6767 LenP2D= 21733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.22D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00396 0.00419 0.00674 0.00852 0.00881 0.01126 0.01354 0.01945 0.02005 0.02173 0.02198 0.03321 0.03330 0.03348 0.03705 0.03744 0.03772 0.04320 0.04563 0.04680 0.04888 0.04920 0.04976 0.05387 0.05541 0.05854 0.06536 0.06565 0.08066 0.08131 0.10149 0.10487 0.11588 0.11710 0.11996 0.12008 0.12215 0.12217 0.12306 0.13414 0.13789 0.13929 0.15934 0.16053 0.17674 0.17834 0.21630 0.21920 0.22115 0.23364 0.24811 0.24971 0.25000 0.25012 0.25415 0.27279 0.27916 0.28438 0.29758 0.29773 0.30147 0.30221 0.30793 0.32284 0.32381 0.32702 0.32791 0.32796 0.33040 0.33073 0.33140 0.33234 0.33508 0.33976 0.33991 0.34068 0.34070 0.34405 0.34413 0.34492 0.34544 0.36819 0.38427 0.41208 0.41757 0.48975 0.51695 0.85879 1.01408 RFO step: Lambda=-6.76858526D-08. 1 2 3 0.00292746 0.00000262 0.00000000 0.00000189 0.00000127 0.00000127 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 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 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 2.65822 2.81389 2.65822 2.81389 2.37458 2.37458 2.79376 2.78867 2.62693 2.78866 2.79376 2.62693 2.91215 2.06812 2.07151 2.07230 2.06769 2.91215 2.06769 2.07230 2.07151 2.06812 2.92470 2.90077 2.09053 2.09369 2.90077 2.09369 2.09054 2.08438 2.08780 2.08780 2.08438 2.01073 2.01073 2.26278 2.22357 2.22359 2.26278 2.02294 2.05423 2.08871 2.05671 2.01290 2.05139 2.02097 2.05998 2.08920 2.01196 2.02096 2.05140 2.08919 2.05999 2.01196 2.05422 2.02295 2.05671 2.08871 2.01291 2.17438 1.91283 2.19402 2.17437 1.91281 2.19402 1.93948 1.91919 1.91965 1.90137 1.90182 1.88124 1.93948 1.91965 1.91917 1.90182 1.90138 1.88124 1.93920 1.81044 1.90143 1.94818 1.93573 1.92480 1.93919 1.90144 1.81044 1.93573 1.94819 1.92479 -0.02434 3.05319 1.52220 -2.66551 -0.61542 -0.02416 3.05307 1.52235 -0.61527 -2.66536 -2.30627 0.17891 -0.22853 2.24785 0.90715 -2.29940 2.36625 -0.84029 2.24786 -0.22853 0.17894 -2.30625 2.36650 -0.84035 0.90738 -2.29948 2.60577 -0.00141 0.00394 -2.60323 -2.60323 -0.00142 0.00394 2.60576 -3.10297 -0.99550 1.07360 1.07361 -3.10210 -1.03300 -0.99550 1.11198 -3.10211 3.05246 1.04082 -1.11307 -1.11365 -3.12529 1.00400 0.93452 -1.07712 3.05217 3.05251 -1.11303 1.04087 0.93455 3.05220 -1.07708 -1.11361 1.00404 -3.12525 0.00001 0.00001 0.00001 0.00001 -0.00011 -0.00011 -0.00001 -0.00001 0.00003 -0.00001 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0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00005 0.00002 0.00005 -0.00009 -0.00009 0.00016 0.00013 0.00014 0.00013 0.00016 0.00015 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 0.00002 -0.00001 -0.00004 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00009 0.00009 -0.00047 -0.00032 -0.00032 -0.00047 -0.00001 -0.00009 -0.00010 -0.00005 0.00014 -0.00002 -0.00011 -0.00003 -0.00011 0.00014 -0.00011 -0.00002 -0.00011 -0.00003 0.00014 -0.00009 -0.00001 -0.00005 -0.00010 0.00014 0.00001 -0.00006 0.00005 0.00001 -0.00006 0.00005 0.00005 0.00005 -0.00013 0.00002 -0.00001 0.00001 0.00005 -0.00013 0.00005 -0.00001 0.00002 0.00001 -0.00007 0.00004 -0.00002 0.00003 -0.00002 0.00004 -0.00007 -0.00002 0.00004 -0.00002 0.00003 0.00004 -0.00029 -0.00035 -0.00013 -0.00010 -0.00004 -0.00038 -0.00025 -0.00013 -0.00004 -0.00010 -0.00048 -0.00037 0.00057 0.00065 0.00023 0.00017 -0.00039 -0.00046 0.00065 0.00057 -0.00036 -0.00048 -0.00049 -0.00036 0.00014 0.00027 -0.00005 -0.00011 -0.00008 -0.00015 -0.00015 -0.00011 -0.00008 -0.00005 -0.00157 -0.00162 -0.00166 -0.00166 -0.00171 -0.00175 -0.00162 -0.00168 -0.00171 -0.00083 -0.00085 -0.00092 -0.00072 -0.00074 -0.00081 -0.00070 -0.00073 -0.00079 -0.00083 -0.00092 -0.00085 -0.00070 -0.00079 -0.00073 -0.00072 -0.00081 -0.00074 0.00002 -0.00003 0.00002 -0.00003 -0.00011 -0.00011 -0.00014 -0.00013 -0.00001 -0.00013 -0.00014 -0.00001 0.00007 0.00000 0.00001 0.00001 0.00001 0.00007 0.00001 0.00001 0.00001 0.00000 0.00005 0.00003 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00008 -0.00008 0.00030 0.00016 0.00016 0.00030 -0.00003 -0.00007 0.00013 -0.00004 0.00001 0.00007 -0.00003 0.00006 -0.00004 -0.00002 -0.00003 0.00007 -0.00004 0.00006 -0.00001 -0.00007 -0.00003 -0.00004 0.00013 0.00001 0.00007 -0.00011 0.00004 0.00007 -0.00011 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0.00000 -0.00001 0.00001 0.00001 -0.00017 -0.00015 -0.00015 -0.00017 -0.00004 -0.00016 0.00004 -0.00009 0.00015 0.00005 -0.00014 0.00003 -0.00014 0.00013 -0.00014 0.00005 -0.00014 0.00003 0.00013 -0.00016 -0.00004 -0.00009 0.00004 0.00015 0.00008 -0.00017 0.00009 0.00008 -0.00016 0.00009 0.00021 0.00012 -0.00014 -0.00004 -0.00007 -0.00009 0.00020 -0.00014 0.00012 -0.00007 -0.00004 -0.00009 -0.00007 0.00004 -0.00005 0.00003 0.00001 0.00003 -0.00006 -0.00005 0.00004 0.00001 0.00003 0.00003 -0.00022 -0.00024 0.00064 0.00067 0.00071 -0.00031 -0.00013 0.00065 0.00071 0.00068 -0.00009 -0.00011 0.00019 0.00029 0.00011 0.00009 -0.00007 -0.00009 0.00029 0.00019 -0.00011 -0.00010 -0.00017 0.00001 0.00001 0.00020 0.00004 -0.00003 -0.00021 -0.00028 -0.00028 -0.00003 -0.00021 0.00003 -0.00237 -0.00242 -0.00253 -0.00253 -0.00258 -0.00270 -0.00242 -0.00247 -0.00258 -0.00123 -0.00127 -0.00133 -0.00098 -0.00101 -0.00108 -0.00115 -0.00118 -0.00124 -0.00123 -0.00133 -0.00127 -0.00115 -0.00124 -0.00118 -0.00098 -0.00108 -0.00101 2.65826 2.81391 2.65825 2.81391 2.37438 2.37438 2.79378 2.78866 2.62707 2.78865 2.79377 2.62707 2.91223 2.06810 2.07150 2.07230 2.06769 2.91223 2.06769 2.07230 2.07150 2.06810 2.92476 2.90076 2.09056 2.09368 2.90076 2.09368 2.09056 2.08437 2.08780 2.08780 2.08438 2.01074 2.01074 2.26261 2.22342 2.22344 2.26261 2.02290 2.05407 2.08874 2.05662 2.01306 2.05144 2.02083 2.06001 2.08905 2.01209 2.02082 2.05145 2.08905 2.06002 2.01209 2.05406 2.02291 2.05662 2.08875 2.01306 2.17446 1.91266 2.19411 2.17446 1.91265 2.19411 1.93968 1.91931 1.91951 1.90133 1.90175 1.88115 1.93969 1.91951 1.91930 1.90175 1.90134 1.88115 1.93913 1.81049 1.90138 1.94821 1.93574 1.92482 1.93913 1.90139 1.81048 1.93574 1.94822 1.92482 -0.02456 3.05295 1.52284 -2.66484 -0.61471 -0.02447 3.05294 1.52300 -0.61456 -2.66468 -2.30636 0.17880 -0.22834 2.24814 0.90725 -2.29931 2.36618 -0.84039 2.24815 -0.22834 0.17883 -2.30635 2.36633 -0.84034 0.90739 -2.29928 2.60580 -0.00144 0.00374 -2.60350 -2.60351 -0.00145 0.00373 2.60579 -3.10535 -0.99792 1.07107 1.07108 -3.10468 -1.03570 -0.99792 1.10951 -3.10469 3.05123 1.03956 -1.11441 -1.11463 -3.12630 1.00292 0.93337 -1.07830 3.05092 3.05127 -1.11436 1.03960 0.93341 3.05096 -1.07826 -1.11459 1.00296 -3.12626 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000016 0.008967 0.002928 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.488657e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 13 13 13 13 14 14 14 15 15 16 16 11 15 12 16 11 12 7 8 11 9 10 12 8 17 18 19 20 10 21 22 23 24 14 15 25 26 16 27 28 29 30 31 32 1.4067 1.489 1.4067 1.489 1.2566 1.2566 1.4784 1.4757 1.3901 1.4757 1.4784 1.3901 1.541 1.0944 1.0962 1.0966 1.0942 1.541 1.0942 1.0966 1.0962 1.0944 1.5477 1.535 1.1063 1.1079 1.535 1.1079 1.1063 1.103 1.1048 1.1048 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 7 8 9 10 5 5 8 8 17 5 5 7 7 19 6 6 10 10 21 6 6 9 9 23 1 1 3 2 2 4 14 14 14 15 15 25 13 13 13 16 16 27 1 1 1 13 13 29 2 2 2 14 14 31 1 2 5 5 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 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 15 16 11 11 12 12 17 18 17 18 18 19 20 19 20 20 21 22 21 22 22 23 24 23 24 24 3 5 5 4 6 6 15 25 26 25 26 26 16 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 115.2063 115.2065 129.6479 127.4013 127.4024 129.6479 115.9059 117.6987 119.6742 117.841 115.3309 117.5363 115.7928 118.0281 119.7021 115.277 115.7926 117.5364 119.7019 118.0285 115.277 117.6984 115.9064 117.8407 119.6742 115.3311 124.5826 109.597 125.708 124.5825 109.5962 125.7079 111.1239 109.9614 109.9879 108.9405 108.9662 107.7872 111.1241 109.9879 109.9606 108.9664 108.941 107.7869 111.1078 103.7308 108.9439 111.6225 110.9091 110.2827 111.1074 108.9442 103.7306 110.9091 111.6229 110.2825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 11 16 16 12 12 12 11 11 11 11 7 7 8 8 12 12 12 12 9 9 10 10 17 17 18 18 21 21 22 22 15 15 15 25 25 25 26 26 26 14 14 14 25 25 25 26 26 26 13 13 13 27 27 27 28 28 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 11 15 15 15 12 12 16 16 16 7 7 8 8 11 11 11 11 9 9 10 10 12 12 12 12 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 5 13 29 30 4 6 14 31 32 17 18 19 20 1 3 1 3 21 22 23 24 2 4 2 4 19 20 19 20 23 24 23 24 16 27 28 16 27 28 16 27 28 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 -1.3946 174.9349 87.2158 -152.7224 -35.2609 -1.3842 174.9279 87.2244 -35.2523 -152.7136 -132.1397 10.2508 -13.0939 128.7925 51.9758 -131.7459 135.5763 -48.1453 128.7927 -13.0936 10.2527 -132.1384 135.5907 -48.1487 51.9889 -131.7504 149.2994 -0.0805 0.226 -149.1538 -149.1543 -0.0811 0.2257 149.2989 -177.7874 -57.0377 61.513 61.5133 -177.737 -59.1863 -57.0382 63.7115 -177.7378 174.8933 59.6348 -63.7744 -63.8073 -179.0658 57.525 53.5439 -61.7146 174.8762 174.8957 -63.7719 59.6373 53.5459 174.8784 -61.7124 -63.8054 57.5271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.11799999999988 AuxInfo=1/0/N:13,14,7,8,9,10,15,16,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:32OOO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5s7;s6;s6s9;s1s3s5;s2s4s6;;s13;s1s13;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.157103 0.000000 2.286450 6.592951 0.000000 6.592910 2.286458 6.606565 0.000000 2.285148 8.166611 2.354585 8.516629 0.000000 8.166550 2.285152 8.516642 2.354579 10.225966 0.000000 2.850356 8.638366 3.635065 9.315545 1.489630 10.789739 0.000000 3.452393 8.890634 3.207531 9.445923 1.490849 11.049562 1.517401 0.000000 8.890484 3.452382 9.445866 3.207551 11.049454 1.490850 11.593278 11.987383 0.000000 8.638279 2.850343 9.315530 3.635075 10.789709 1.489628 11.177742 11.593360 1.517404 0.000000 1.380746 6.842395 1.206951 7.102360 1.425580 8.858653 2.566553 2.552246 9.705043 9.490959 0.000000 6.842345 1.380747 7.102367 1.206951 8.858654 1.425582 9.490987 9.705133 2.552252 2.566555 7.475451 0.000000 2.443573 3.783383 3.065984 4.405904 4.389503 5.862018 4.968213 5.230407 6.757258 6.431060 3.079928 4.530865 0.000000 3.783322 2.443553 4.406079 3.066208 5.862051 4.389505 6.431026 6.757340 5.230320 4.968077 4.530940 3.080000 1.529120 0.000000 1.461271 4.952665 2.750256 5.214151 3.638753 6.829395 4.307688 4.808520 7.497470 7.351446 2.429527 5.502686 1.526249 2.514990 0.000000 4.952635 1.461267 5.214189 2.750263 6.829448 3.638771 7.351511 7.497610 4.808490 4.307662 5.502724 2.429529 2.514983 1.526250 3.867644 0.000000 3.567640 9.514313 4.499695 10.148453 2.190991 11.625028 1.096536 2.280133 12.344951 11.963465 3.407483 10.338111 5.851178 7.259457 5.005778 8.277335 0.000000 2.705271 8.038976 3.935379 8.946883 2.250644 10.228483 1.093485 2.278835 11.027510 10.504987 2.838717 8.991879 4.550162 5.953046 4.060386 6.811206 1.809964 0.000000 3.734149 8.508923 3.232310 9.187512 2.255127 10.705240 2.279019 1.092798 11.742297 11.265613 2.821758 9.386480 5.040553 6.556628 4.946686 7.088231 3.194961 2.635138 0.000000 4.393131 9.908578 3.891712 10.353456 2.189905 12.039897 2.280894 1.097232 12.980361 12.630512 3.386274 10.676132 6.233927 7.755521 5.741063 8.500850 2.634503 3.197635 1.808932 0.000000 9.908428 4.393127 10.353409 3.891719 12.039793 2.189907 12.630436 12.980374 1.097231 2.280898 10.676048 3.386278 7.755423 6.233877 8.500704 5.741056 13.391001 12.086227 12.719723 13.958144 0.000000 8.508704 3.734124 9.187393 3.232357 10.705042 2.255127 11.265437 11.742196 1.092797 2.279016 9.386315 2.821766 6.556486 5.040420 7.088025 4.946613 11.949605 10.736298 11.595329 12.719602 1.808932 0.000000 8.038873 2.705246 8.946842 3.935404 10.228427 2.250644 10.504959 11.027556 2.278835 1.093487 8.991828 2.838722 5.953120 4.549933 6.811139 4.060318 11.249925 9.778404 10.736433 12.086265 3.197636 2.635130 0.000000 9.514261 3.567633 10.148473 4.499692 11.625049 2.190990 11.963520 12.345095 2.280138 1.096535 10.338124 3.407483 7.259537 5.851057 8.277303 5.005779 12.776489 11.250005 11.949848 13.391144 2.634513 3.194961 1.809963 0.000000 2.792991 4.140845 2.492069 4.509825 4.272059 6.166122 5.055971 4.987728 7.199049 6.925934 2.903752 4.787169 1.113009 2.185189 2.163558 2.730592 6.020311 4.797072 4.677769 5.919116 8.126748 7.083940 6.587561 7.705961 0.000000 2.571389 4.038104 3.490849 5.140771 4.373535 6.263342 4.638793 4.981127 7.200714 6.650609 3.268622 5.040732 1.108196 2.182809 2.166702 2.795433 5.556597 4.024013 4.686277 6.048837 8.230158 7.077789 6.065177 7.384297 1.772016 0.000000 4.037831 2.571596 5.140791 3.491685 6.263082 4.373966 6.650164 7.200390 4.981569 4.638980 5.040582 3.269190 2.182801 1.108189 2.795448 2.166688 7.383831 6.064626 7.077476 8.229871 6.049313 4.686778 4.024027 5.556697 3.108655 2.529890 0.000000 4.140926 2.792660 4.510464 2.492112 6.166436 4.271655 6.926103 7.199460 4.987099 5.055319 4.787562 2.903471 2.185172 1.113001 2.730602 2.163540 7.706035 6.587638 7.084453 8.127199 5.918571 4.677010 4.796277 6.019730 2.580983 3.108649 1.772046 0.000000 1.988364 5.071425 3.778502 5.460573 4.227551 6.845949 4.639401 5.426294 7.334233 7.176240 3.248588 5.628672 2.212920 2.769279 1.105575 4.221883 5.178564 4.266045 5.657601 6.367443 8.369942 6.827785 6.524103 8.128944 3.114059 2.610246 2.596006 3.020036 0.000000 2.095913 5.295490 2.633390 5.068676 3.873309 6.952987 4.828674 5.167090 7.569174 7.633991 2.630839 5.589007 2.202117 2.907093 1.104087 4.262083 5.463351 4.799581 5.382576 5.973694 8.506061 7.097587 7.211090 8.607221 2.471792 3.095467 3.339066 2.686976 1.818371 0.000000 5.295281 2.095936 5.068527 2.633254 6.952886 3.873380 7.633930 7.569195 5.167090 4.828728 5.588870 2.630814 2.906763 2.202109 4.261860 1.104089 8.607123 7.211045 7.097697 8.506090 5.973732 5.382489 4.799582 5.463473 2.686540 3.338612 3.095509 2.471961 4.829400 4.457569 0.000000 5.071535 1.988369 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3.867145 6.856372 4.961988 5.121307 7.510426 7.374935 2.554731 5.649269 2.188015 2.831622 1.104815 4.255350 5.638717 5.001837 5.259812 5.875228 8.519849 7.025985 6.784192 8.316515 2.497417 3.091681 3.164584 2.640899 1.811661 0.000000 5.251836 2.122744 5.325532 2.439971 6.856230 3.867094 7.374810 7.510060 5.121275 4.962010 5.649165 2.554695 2.831605 2.188014 4.255337 1.104814 8.316488 6.784090 7.025443 8.519457 5.875140 5.259826 5.001936 5.638714 2.640896 3.164563 3.091682 2.497438 4.807475 4.479217 0.000000 5.165192 2.052700 5.995194 3.765474 7.029766 4.291603 7.299872 7.796932 5.648288 4.975738 5.944752 3.273224 2.808084 2.195622 4.220465 1.103009 8.108361 6.571347 7.461163 8.860961 6.474260 5.932919 4.829045 5.455063 3.174438 2.576733 2.535389 3.095879 4.428075 4.807506 1.811660 0.000000 1.7813238 0.1321509 0.1299496 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= 181 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 6721 LenP2D= 21547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.24D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -799.617287409123 -799.499282340960 0.118005068163 -799.835435427888 -0.336153086928 -799.865198733561 -0.029763305673 -799.943775749298 -0.078577015737 -799.953562192083 -0.009786442785 -799.954127894466 -0.000565702383 -799.954165139759 -0.000037245293 -799.954169990530 -0.000004850770 -799.954266795682 -0.000096805152 -799.954266885617 -0.000000089935 -799.954266865820 0.000000019797 -799.954266934529 -0.000000068709 -799.954266939210 -0.000000004681 -799.954266939280 -0.000000000070 -799.954266939279 0.000000000001 -799.954266939 16 7.969637614703e+02 -3.983578646786e+03 1.330256305454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.51208188e-03 2.97884851e-04 2.12617363e+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 8 8 8 8 7 7 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 0.012106525 0.008930603 0.016052616 -0.012084030 -0.008924235 0.016069926 -0.019178114 -0.028413740 -0.061051355 0.019102885 0.028398744 -0.061082777 -0.012925227 -0.007740118 0.001318990 0.012929458 0.007736698 0.001299866 0.003931405 0.008288366 0.008011075 0.014587596 -0.003977430 -0.008941451 -0.014597800 0.003975768 -0.008921132 -0.003920952 -0.008284287 0.008018155 0.034410076 0.025393324 0.047500937 -0.034352871 -0.025380231 0.047552261 -0.000040005 -0.004073155 -0.005316312 0.000028302 0.004061790 -0.005306496 0.000219552 0.000562520 0.004691043 -0.000209386 -0.000561157 0.004687356 0.001990299 -0.001208775 -0.003195229 -0.004716821 -0.003708284 -0.003198671 -0.007348269 0.000009417 0.001817117 0.000087273 0.002471866 0.002367347 -0.000084947 -0.002471593 0.002367565 0.007350773 -0.000009184 0.001806932 0.004712143 0.003707217 -0.003206308 -0.001995239 0.001207862 -0.003192815 -0.001309324 0.004164577 0.002478449 -0.000512858 0.002728845 0.002034629 0.000515071 -0.002723495 0.002031943 0.001313236 -0.004159836 0.002470873 -0.007080627 -0.000953005 -0.003489389 -0.003269757 -0.000240623 -0.001087600 0.003265828 0.000242613 -0.001090840 0.007075805 0.000948938 -0.003496707 0.061082777 0.014767254 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -799.972051363213 -799.972137742364 -0.000086379151 -799.972133607967 0.000004134397 -799.972138571046 -0.000004963079 -799.972224948614 -0.000086377568 -799.972224929802 0.000000018812 -799.972225111195 -0.000000181393 -799.972225143354 -0.000000032159 -799.972225167113 -0.000000023760 -799.972225168119 -0.000000001005 -799.972225168119 0.000000000000 -799.972225168 11 7.963946874704e+02 -3.954522692976e+03 1.316174416501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.798052 -18.798049 -18.747303 -18.747301 -14.036274 -14.036272 -10.043814 -10.043810 -9.955138 -9.955137 -9.953914 -9.953913 -9.952771 -9.952765 -9.904103 -9.904025 -1.005539 -1.005494 -0.925355 -0.925190 -0.909875 -0.909864 -0.738107 -0.705703 -0.686473 -0.647240 -0.593363 -0.581776 -0.576706 -0.543053 -0.515360 -0.511023 -0.485366 -0.479822 -0.462435 -0.462232 -0.433956 -0.413345 -0.404993 -0.397871 -0.391310 -0.385578 -0.364778 -0.356637 -0.355847 -0.354986 -0.339638 -0.339441 -0.330302 -0.325009 -0.320191 -0.316535 -0.311802 -0.292311 -0.290963 -0.251995 -0.242473 -0.230602 -0.230495 -0.217187 -0.216949 -0.025337 -0.025286 0.034965 0.036354 0.045444 0.046011 0.070212 0.071679 0.086020 0.089779 0.093290 0.095637 0.099000 0.101404 0.124997 0.131825 0.141919 0.146467 0.149744 0.164362 0.172029 0.176706 0.190304 0.192538 0.199531 0.200223 0.207683 0.216227 0.224510 0.225981 0.226144 0.243210 0.244743 0.246148 0.247322 0.248146 0.262127 0.263774 0.286711 0.291056 0.300339 0.301047 0.304229 0.304414 0.321921 0.330342 0.345324 0.347582 0.354877 0.364035 0.371906 0.376713 0.382728 0.389708 0.396144 0.396966 0.419855 0.423963 0.432126 0.442113 0.446490 0.471356 0.493078 0.504077 0.513362 0.577592 0.609622 0.618832 0.620407 0.630966 0.711347 0.715857 0.733351 0.767456 0.767934 0.796814 0.801456 0.816066 0.816861 0.839415 0.848713 0.853925 0.857866 0.869817 0.887923 0.889819 0.892515 0.918567 0.920533 0.974723 0.995230 1.003473 1.012692 1.019458 1.040303 1.076009 1.080778 1.096830 1.116697 1.138932 1.147927 1.149929 1.170529 1.172326 1.218256 1.224401 1.255817 1.292138 1.365990 1.401617 1.426427 1.663245 1.671150 1.731466 1.746253 22.343592 22.364476 22.442778 22.445223 22.474166 22.545623 22.558638 22.559355 22.616969 22.660355 31.476142 31.477282 41.512731 41.517491 41.538994 41.540692 29.116141 29.116140 29.117513 29.117516 22.045672 22.045674 15.959133 15.959459 15.958001 15.958003 15.957706 15.957752 15.958697 15.959260 15.958214 15.956475 2.396135 2.396856 2.637835 2.643152 2.068593 2.069346 1.470494 1.751492 1.819538 1.769521 1.634844 1.427173 1.524737 1.445882 1.432239 1.440918 1.579031 1.494946 1.059493 1.060569 1.147837 1.597668 1.964341 1.754418 1.797359 1.669347 1.565107 1.275324 1.079958 1.242255 1.635405 1.754293 1.556660 1.492732 1.410043 1.415460 1.910850 1.959165 1.329694 2.347198 2.324362 2.266358 2.269805 2.086539 2.081015 2.340566 2.324863 2.101052 1.929771 1.800246 1.727865 1.531355 1.575216 1.308990 1.339739 1.261365 1.458300 0.988458 1.284632 1.099082 1.432455 1.732111 1.473155 1.438216 1.680062 1.853835 1.089716 1.612052 1.254388 1.177367 1.098255 1.496439 1.627779 1.464676 1.390595 1.568416 1.616007 1.340929 1.562130 1.551992 1.728610 1.303098 1.584853 1.465453 1.878635 2.317205 1.183216 2.017574 1.227787 1.493346 1.746941 1.633977 1.907608 2.124367 2.212140 1.845845 1.698685 2.521795 2.190504 2.563945 2.360043 2.175228 1.898539 1.688480 2.398804 1.684108 2.209835 2.988280 2.056486 3.107809 2.760762 2.526897 2.099282 2.083814 2.243694 2.504643 2.359140 2.435051 2.703913 2.719074 2.611603 2.438936 2.721063 2.568307 2.486343 2.718963 2.663518 2.713863 2.507531 2.586223 3.001079 2.964212 2.854544 2.818411 2.914435 2.880366 2.798671 2.844815 2.632222 2.611835 2.677958 2.596346 2.773036 2.892636 2.573963 2.625112 2.703185 2.559182 2.606563 2.803710 2.966845 2.949664 2.971371 3.712224 3.897453 3.352088 5.145558 5.167468 5.180356 4.965115 57.396651 57.395291 57.409268 57.409987 57.411859 57.400839 57.377533 57.378210 57.391982 57.375695 80.073874 80.074007 105.848245 105.848379 105.844506 105.844688 7.963946874704D+02 PT2182.200S 2017-12-14T10:16:56.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.253222 -0.253215 -0.210883 -0.210874 -0.121272 -0.121272 -0.405987 -0.399575 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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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13240 0.85931 0.95046 0.89359 1.02443 1.26312 1.12859 0.23701 0.46493 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0024 0.0001 3.9020 3.9020 -64.1568 -93.2533 -104.0959 -20.3367 -0.0252 0.0136 23.0119 -6.0846 -16.9272 -20.3367 -0.0252 0.0136 0.0225 -0.0106 73.9222 0.0058 0.0068 28.2903 0.0056 -0.0230 16.8861 14.2344 -7382.1727 -390.5936 -583.8671 -506.4702 1.6057 -126.6949 0.0717 2.9126 0.1586 -1723.7367 -1665.5608 -148.8565 0.2317 1.0360 -86.3805 0 -799.9722252 6.351E-9 3.443E-5 17.1087619,-4.5237794,-12.5849824,-15.1198036,-0.0187652,0.0100921 C01 [X(C10H16N2O4)] 0.0009399 0.0000414 1.5351695 @ 0.000016583 -0.000009234 0.000019791 -0.000014163 0.000018414 0.000021764 0.000055954 -0.000004592 0.000099648 -0.000053902 0.000019386 0.000099794 0.000047155 -0.000018477 0.000041043 -0.000047654 0.000025743 0.000042165 0.000023659 0.000020019 0.000010741 -0.000032037 -0.000003676 -0.000017494 0.000032366 0.000006674 -0.000017425 -0.000024705 -0.000017680 0.000011407 -0.000096645 0.000011300 -0.000148281 0.000094817 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AuxInfo=1/0/N:13,14,7,8,9,10,15,16,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:32OOO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5s7;s6;s6s9;s1s3s5;s2s4s6;;s13;s1s13;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000228575 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.11799999999988 0 1 AuxInfo=1/0/N:13,14,7,8,9,10,15,16,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:32OOO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5s7;s6;s6s9;s1s3s5;s2s4s6;;s13;s1s13;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28970.inp" -scrdir="/scratch/" chk=000228575-Freq.chk nprocshared=4 mem=3GB #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 000228575 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000153 0.000037 0.030653 0.013938 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.263813e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1041.9813804308 192 448 192 61 61 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 32 32 32 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 0 212.11799999999988 AuxInfo=1/0/N:13,14,7,8,9,10,15,16,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:32OOO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5s7;s6;s6s9;s1s3s5;s2s4s6;;s13;s1s13;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.308272 0.000000 2.358863 6.797956 0.000000 6.798166 2.358859 6.459497 0.000000 2.285355 8.276580 2.355934 8.426017 0.000000 8.276669 2.285340 8.425935 2.355932 10.190564 0.000000 3.010445 8.819603 3.645419 9.232768 1.478394 10.884363 0.000000 3.599625 9.156366 3.152559 9.178563 1.475698 11.067148 1.541042 0.000000 9.156672 3.599689 9.178690 3.152588 11.067362 1.475693 11.886229 12.005634 0.000000 8.819741 3.010515 9.232729 3.645433 10.884432 1.478392 11.571552 11.886097 1.541044 0.000000 1.406669 7.015839 1.256574 7.084364 1.390113 8.857365 2.596285 2.569456 9.697559 9.558285 0.000000 7.015907 1.406667 7.084235 1.256573 8.857338 1.390112 9.558216 9.697332 2.569463 2.596282 7.529370 0.000000 2.493959 3.862740 3.354012 4.522654 4.437578 5.898220 5.020476 5.419195 6.916453 6.555267 3.235415 4.619913 0.000000 3.862738 2.493956 4.522511 3.354239 5.898163 4.437667 6.555145 6.916225 5.419464 5.020600 4.619866 3.235497 1.547684 0.000000 1.489046 5.033043 2.771891 5.539829 3.651092 6.904173 4.468067 4.914721 7.722224 7.390896 2.445417 5.689873 1.535022 2.542436 0.000000 5.033047 1.489048 5.539577 2.771891 6.904066 3.651080 7.390757 7.721889 4.914803 4.468147 5.689794 2.445420 2.542439 1.535022 3.904123 0.000000 3.642401 9.641257 4.516100 10.165303 2.190231 11.732496 1.094399 2.289628 12.713976 12.335135 3.407975 10.434351 5.835199 7.339860 5.127834 8.244491 0.000000 2.994723 8.237693 3.918287 8.820294 2.212211 10.376360 1.096195 2.270310 11.469703 11.078892 2.882406 9.065042 4.582993 6.119640 4.327656 6.788401 1.850921 0.000000 3.929841 8.826887 3.122987 8.723257 2.208287 10.691486 2.272792 1.096613 11.672576 11.618206 2.839945 9.305843 5.283995 6.747362 5.068394 7.375416 3.189740 2.568294 0.000000 4.460170 10.161149 3.831430 10.080438 2.186332 12.019336 2.289757 1.094174 12.902668 12.833529 3.372183 10.649872 6.413223 7.883220 5.781175 8.745439 2.624995 3.187389 1.850531 0.000000 10.161432 4.460173 10.080569 3.831447 12.019524 2.186326 12.833615 12.902627 1.094174 2.289756 10.650089 3.372186 7.883403 6.413456 8.745761 5.781186 13.689540 12.398685 12.515004 13.798620 0.000000 8.827384 3.929988 8.723546 3.123043 10.691883 2.208285 11.618533 11.672772 1.096614 2.272797 9.306237 2.839961 6.747748 5.284426 7.375945 5.068582 12.430054 11.297858 11.387879 12.515246 1.850532 0.000000 8.237896 2.994895 8.820283 3.918308 10.376502 2.212205 11.078990 11.469666 2.270309 1.096194 9.065154 2.882400 6.119848 4.583177 6.788584 4.327851 11.779088 10.630733 11.297628 12.398702 3.187388 2.568297 0.000000 9.641277 3.642401 10.165179 4.516104 11.732457 2.190234 12.335009 12.713726 2.289631 1.094400 10.434321 3.407971 7.339880 5.835214 8.244512 5.127837 13.086783 11.778856 12.429607 13.689339 2.624996 3.189744 1.850922 0.000000 2.765496 4.201950 2.852362 4.386584 4.223828 6.105294 4.862820 4.981436 7.136547 6.969767 3.014234 4.742447 1.106262 2.188183 2.163906 2.802575 5.808223 4.444789 4.656793 5.976227 8.029345 6.958456 6.673448 7.776831 0.000000 2.685009 4.125956 4.010053 5.197863 4.570700 6.335100 4.823451 5.465801 7.478064 6.936593 3.604191 5.120117 1.107933 2.189773 2.165480 2.767759 5.583757 4.188662 5.342813 6.513692 8.428286 7.439354 6.509217 7.599761 1.788902 0.000000 4.125937 2.685022 5.197782 4.010347 6.335059 4.570850 6.936430 7.477849 5.466202 4.823660 5.120078 3.604319 2.189773 1.107933 2.767752 2.165481 7.599716 6.508902 7.438965 8.428153 6.514043 5.343432 4.188970 5.583807 3.104442 2.553716 0.000000 4.201944 2.765484 4.386514 2.852720 6.105271 4.223953 6.969696 7.136416 4.981729 4.862892 4.742428 3.014344 2.188176 1.106264 2.802558 2.163915 7.776823 6.673318 6.958219 8.029249 5.976539 4.657222 4.444812 5.808220 2.521607 3.104438 1.788899 0.000000 2.052700 5.165165 3.765546 5.995461 4.291664 7.029873 4.975641 5.648243 7.797318 7.300027 3.273254 5.944824 2.195615 2.808053 1.103008 4.220442 5.455068 4.828748 5.932737 6.474332 8.861327 7.461784 6.571568 8.108368 3.095867 2.535394 2.576694 3.174386 0.000000 2.122741 5.251840 2.440103 5.325851 3.867145 6.856371 4.961988 5.121308 7.510426 7.374934 2.554732 5.649269 2.188015 2.831622 1.104815 4.255349 5.638717 5.001838 5.259812 5.875229 8.519849 7.025984 6.784192 8.316515 2.497417 3.091681 3.164584 2.640898 1.811661 0.000000 5.251836 2.122745 5.325532 2.439971 6.856229 3.867094 7.374810 7.510059 5.121275 4.962010 5.649165 2.554695 2.831605 2.188013 4.255337 1.104815 8.316488 6.784090 7.025442 8.519457 5.875141 5.259826 5.001936 5.638714 2.640896 3.164563 3.091682 2.497438 4.807474 4.479217 0.000000 5.165193 2.052700 5.995195 3.765474 7.029765 4.291603 7.299871 7.796932 5.648288 4.975739 5.944752 3.273224 2.808084 2.195621 4.220466 1.103009 8.108361 6.571347 7.461163 8.860961 6.474261 5.932919 4.829045 5.455063 3.174438 2.576733 2.535389 3.095879 4.428074 4.807506 1.811660 0.000000 C10H16N2O4 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 0 212.11799999999988 AuxInfo=1/0/N:13,14,7,8,9,10,15,16,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:32OOO1O1NNCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5s7;s6;s6s9;s1s3s5;s2s4s6;;s13;s1s13;s2s14;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7813238 0.1321509 0.1299496 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= 8256 NPrTT= 42000 LenC2= 6721 LenP2D= 21547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.24D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -799.631819101050 -799.413323938722 0.218495162328 -799.833412341151 -0.420088402430 -799.904283839968 -0.070871498816 -799.953028795865 -0.048744955897 -799.971282100658 -0.018253304793 -799.972206382131 -0.000924281474 -799.972244572533 -0.000038190402 -799.972250824090 -0.000006251557 -799.972205811418 0.000045012672 -799.972205351517 0.000000459901 -799.972206038012 -0.000000686495 -799.972206056027 -0.000000018015 -799.972206069632 -0.000000013605 -799.972206070012 -0.000000000379 -799.972206070026 -0.000000000015 -799.972206070021 0.000000000005 -799.972206070 17 7.963948093046e+02 -3.954522959125e+03 1.316174563320e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 402653184 MDV= 230868699 LenX= 230868699 LenY= 230831394 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256618. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.07D-15 1.01D-09 XBig12= 1.86D+02 5.27D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.07D-15 1.01D-09 XBig12= 1.29D+02 2.65D+00. 96 vectors produced by pass 2 Test12= 8.07D-15 1.01D-09 XBig12= 5.09D-01 1.43D-01. 96 vectors produced by pass 3 Test12= 8.07D-15 1.01D-09 XBig12= 1.19D-04 1.33D-03. 55 vectors produced by pass 4 Test12= 8.07D-15 1.01D-09 XBig12= 6.40D-09 7.56D-06. 5 vectors produced by pass 5 Test12= 8.07D-15 1.01D-09 XBig12= 9.44D-13 8.21D-08. 1 vectors produced by pass 6 Test12= 8.07D-15 1.01D-09 XBig12= 3.06D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 4.41D-15 Solved reduced A of dimension 445 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.687 -0.002 123.656 -16.057 -0.002 97.551 250.893 -0.002 250.076 -22.524 -0.012 153.370 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1333.800S 2017-12-14T10:22:44.000+01:00 -18.79805 -18.79805 -18.74730 -18.74730 -14.03628 -14.03627 -10.04381 -10.04381 -9.95514 -9.95514 -9.95391 -9.95391 -9.95277 -9.95276 -9.90410 -9.90402 -1.00554 -1.00549 -0.92535 -0.92519 -0.90988 -0.90986 -0.73810 -0.70570 -0.68647 -0.64724 -0.59336 -0.58178 -0.57671 -0.54305 -0.51536 -0.51102 -0.48536 -0.47982 -0.46243 -0.46223 -0.43395 -0.41334 -0.40499 -0.39787 -0.39131 -0.38558 -0.36478 -0.35664 -0.35585 -0.35498 -0.33964 -0.33944 -0.33030 -0.32501 -0.32019 -0.31653 -0.31180 -0.29231 -0.29096 -0.25199 -0.24247 -0.23060 -0.23049 -0.21719 -0.21695 -0.02534 -0.02528 0.03497 0.03636 0.04545 0.04602 0.07022 0.07168 0.08602 0.08978 0.09329 0.09564 0.09900 0.10141 0.12499 0.13183 0.14192 0.14647 0.14974 0.16436 0.17203 0.17670 0.19030 0.19255 0.19953 0.20023 0.20768 0.21622 0.22451 0.22598 0.22615 0.24321 0.24475 0.24615 0.24732 0.24815 0.26214 0.26378 0.28671 0.29106 0.30034 0.30106 0.30423 0.30442 0.32193 0.33035 0.34533 0.34758 0.35488 0.36404 0.37192 0.37672 0.38273 0.38972 0.39615 0.39697 0.41986 0.42396 0.43213 0.44212 0.44649 0.47136 0.49308 0.50408 0.51336 0.57760 0.60962 0.61884 0.62041 0.63097 0.71135 0.71586 0.73336 0.76746 0.76793 0.79682 0.80146 0.81607 0.81687 0.83943 0.84871 0.85394 0.85787 0.86982 0.88793 0.88982 0.89252 0.91857 0.92054 0.97473 0.99523 1.00347 1.01270 1.01946 1.04030 1.07601 1.08078 1.09683 1.11670 1.13893 1.14793 1.14993 1.17053 1.17233 1.21826 1.22440 1.25581 1.29214 1.36599 1.40161 1.42642 1.66325 1.67115 1.73146 1.74625 22.34359 22.36448 22.44278 22.44522 22.47417 22.54563 22.55864 22.55936 22.61698 22.66036 31.47614 31.47728 41.51273 41.51749 41.53900 41.54069 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 O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.268076 -0.268076 -0.257517 -0.257517 -0.105718 -0.105718 -0.400387 -0.393516 -0.393517 -0.400385 0.216060 0.216064 -0.372402 -0.372393 -0.309219 -0.309229 0.244937 0.245387 0.249520 0.247318 0.247318 0.249521 0.245384 0.244938 0.241845 0.199771 0.199773 0.241829 0.222747 0.239252 0.239259 0.222747 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 O O N N C C C C C C C C C C -0.268076 -0.268076 -0.257517 -0.257517 -0.105718 -0.105718 0.089937 0.103322 0.103322 0.089937 0.216060 0.216064 0.069214 0.069209 0.152780 0.152777 0.00000 6.51974845e-05 -1.53516538e+00 2.52163441e-04 1.88686560e+02 -2.31096376e-03 1.23655630e+02 -1.60571713e+01 -2.41226727e-03 9.75505039e+01 -0.0004 0.0005 0.0008 2.7335 4.2713 16.0375 16.5496 28.2278 29.6015 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0263 28.0884 29.6000 46.1839 50.0986 93.7852 101.9752 103.9666 112.3004 144.3259 164.2402 185.8859 186.8165 206.4861 247.7407 306.4842 322.3723 348.8294 402.4277 510.6351 528.6092 550.3319 572.1063 687.7373 688.5771 728.0101 731.6011 762.6540 795.5647 796.5060 811.5174 870.1632 878.7789 930.9281 936.1442 943.1534 974.5145 992.6054 1004.3420 1006.7150 1044.5668 1047.8177 1091.4097 1100.2518 1100.9611 1109.3491 1111.4106 1120.0633 1121.1246 1123.5773 1130.6350 1142.6457 1144.3058 1155.7563 1203.7195 1255.2822 1277.0671 1293.8989 1302.4466 1335.5406 1361.1743 1365.9474 1394.7399 1396.6975 1451.8411 1456.0275 1466.2151 1466.2191 1472.1939 1483.8666 1485.3213 1485.9031 1636.8157 1639.1895 2985.5829 2991.8664 3020.8732 3022.2446 3038.0384 3059.1449 3079.0950 3079.1076 3086.9838 3087.0443 3098.2338 3102.6472 3182.2739 3182.2782 3198.0749 3198.0973 4.8091 4.5964 5.7898 4.9260 4.3993 2.9045 3.4378 3.0909 2.1449 4.2323 3.1987 2.7923 4.0365 4.7951 3.6724 3.5711 4.4132 3.9075 4.6920 5.4696 5.6639 6.0789 4.6916 10.7785 10.4469 3.3494 3.3719 1.1955 1.0400 1.0508 1.3859 5.4332 5.0486 2.2923 5.0267 1.9100 4.4294 2.8779 1.1388 1.3180 3.8214 4.1736 3.0079 1.3680 1.3231 1.6279 1.4492 1.5047 1.4666 2.2643 2.5462 1.5948 1.8439 1.8514 1.2966 1.2335 1.1970 1.0541 1.1179 1.3255 1.8602 1.8064 2.5862 2.1323 1.1062 1.1141 1.0753 1.0754 1.0758 1.1371 1.2490 1.2023 10.2924 10.2797 1.0598 1.0600 1.0579 1.0573 1.0996 1.1038 1.0484 1.0484 1.0606 1.0606 1.1092 1.1085 1.1188 1.1188 1.1177 1.1177 0.0007 0.0021 0.0030 0.0062 0.0065 0.0151 0.0211 0.0197 0.0159 0.0519 0.0508 0.0568 0.0830 0.1205 0.1328 0.1976 0.2702 0.2801 0.4477 0.8403 0.9325 1.0847 0.9047 3.0037 2.9184 1.0459 1.0633 0.4097 0.3878 0.3928 0.5378 2.4238 2.2971 1.1704 2.5955 1.0011 2.4784 1.6706 0.6768 0.7870 2.4567 2.6998 2.1110 0.9757 0.9449 1.1803 1.0547 1.1122 1.0861 1.6842 1.9177 1.2268 1.4225 1.4571 1.1069 1.1452 1.1502 1.0397 1.1173 1.3930 2.0307 1.9858 2.9641 2.4507 1.3738 1.3916 1.3620 1.3621 1.3738 1.4752 1.6235 1.5641 16.2467 16.2738 5.5658 5.5904 5.6880 5.6898 5.9794 6.0862 5.8564 5.8565 5.9548 5.9551 6.2729 6.2871 6.6753 6.6753 6.7351 6.7352 1.2840 4.2897 0.6939 0.0961 3.5091 1.4002 3.7862 2.0814 2.8504 16.7101 0.2637 2.2439 0.0640 24.4310 1.9022 24.2801 12.2714 0.0082 17.3693 1.2343 7.7343 0.5018 1.2802 0.1253 46.5727 21.0737 12.2814 3.2569 34.9562 0.3257 2.8054 30.2760 7.3293 7.0368 8.5706 11.2646 77.2254 9.3840 9.9835 4.6658 2.1530 84.4186 6.0816 121.4272 1.0026 181.3995 0.1846 122.3646 16.6072 423.0009 85.9627 75.7707 12.1927 3.9437 4.7825 16.0896 16.9897 2.5968 0.2817 6.6949 287.9054 23.2297 31.5458 267.8401 81.4328 0.7312 0.2175 8.7669 0.3318 13.3084 0.0446 48.1421 416.1660 337.1331 5.0294 21.7941 2.7682 90.2937 0.7441 12.9208 3.1804 33.9921 68.2424 2.1571 1.2174 47.2236 0.6363 1.0933 58.6438 0.6656 8 8 8 8 7 7 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 -0.01 -0.06 0.04 0.01 -0.06 -0.04 0.09 -0.04 -0.14 -0.09 -0.04 0.14 0.04 0.06 0.00 -0.04 0.06 0.00 0.01 0.16 0.10 0.08 0.18 -0.03 -0.08 0.18 0.03 -0.01 0.16 -0.10 0.04 -0.02 -0.04 -0.04 -0.02 0.04 0.00 -0.12 0.01 0.00 -0.12 -0.01 -0.01 -0.15 0.02 0.01 -0.15 -0.02 -0.02 0.16 0.17 0.00 0.20 0.13 0.12 0.23 -0.08 0.09 0.19 -0.05 -0.09 0.19 0.05 -0.12 0.24 0.08 0.00 0.20 -0.13 0.02 0.16 -0.17 0.01 -0.11 -0.01 0.01 -0.11 0.03 -0.01 -0.11 -0.03 -0.01 -0.11 0.01 -0.06 -0.19 0.06 0.02 -0.19 -0.03 -0.02 -0.19 0.03 0.06 -0.19 -0.06 -0.04 -0.01 -0.07 -0.04 0.01 -0.07 -0.04 -0.01 -0.09 -0.04 0.01 -0.10 -0.01 -0.01 0.10 -0.01 0.01 0.10 0.09 0.01 0.20 0.10 0.01 0.18 0.10 -0.01 0.18 0.09 -0.01 0.20 -0.03 -0.01 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