Gaussian 09 GINC-KIMIK2024 CBGUSER 000242250 EM64L-G09RevD.01 17-Jan-2018 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 256.19369999999986 0 1 AuxInfo=1/0/N:18,14,16,8,9,10,11,13,12,15,17,7,6,3,4,5,2,1/E:(4,5)(6,7)(14,15)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:34SOO1O1ONNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;;s6;s6;s2s8;s2s9;s1;s12;s12;s7s13;s14;s5s15s16;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;s7;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10678.inp" -scrdir="/scratch/" chk=000242250.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 000242250 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 18 18 18 3 4 6 12 10 11 17 18 8 9 15 30 31 10 19 20 11 21 22 23 24 25 26 13 14 15 27 16 28 17 17 29 32 33 34 1.4489 1.4501 1.7208 1.7352 1.4426 1.4424 1.3746 1.45 1.4856 1.4855 1.4239 1.0136 1.0165 1.5394 1.1158 1.1137 1.5393 1.1132 1.1162 1.1045 1.1038 1.1036 1.1045 1.4035 1.3894 1.3965 1.0953 1.4031 1.0955 1.435 1.3926 1.0861 1.0938 1.0941 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 3 3 4 4 6 10 17 1 1 8 15 15 30 6 6 6 10 10 19 6 6 6 11 11 21 2 2 2 8 8 23 2 2 2 9 9 25 1 1 13 12 12 15 12 12 16 7 7 13 14 14 17 5 5 15 5 5 5 32 32 33 1 1 1 1 1 1 2 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 6 12 6 12 12 11 18 8 9 9 30 31 31 10 19 20 19 20 20 11 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 13 14 14 15 27 27 16 28 28 13 17 17 17 29 29 15 16 16 32 33 34 33 34 34 121.4281 106.2701 108.5438 106.0352 108.2558 105.1529 112.4844 117.9277 117.5424 117.4591 113.511 114.0019 113.72 110.4527 108.7951 108.81 111.9221 109.6417 109.5932 108.0534 108.7135 111.921 108.8065 109.538 109.7387 108.1022 110.5385 109.0505 102.4241 111.6394 112.2578 110.5266 110.4187 102.4598 109.0977 112.3082 111.6436 110.5099 118.9528 120.2119 120.8322 120.3319 119.9499 119.7139 120.3744 120.5055 119.1137 121.0806 120.64 118.0298 118.9694 119.5947 121.4341 112.7226 125.8131 121.4553 110.327 110.2176 101.5788 112.1352 111.1429 110.9613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3 3 4 4 12 12 3 3 4 4 6 6 11 11 11 10 10 10 18 18 17 17 17 1 1 1 9 9 9 1 1 1 8 8 8 30 30 31 31 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 1 1 14 14 1 1 13 13 12 12 27 27 12 12 28 28 7 7 13 13 14 14 29 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 6 6 6 12 12 12 12 12 12 10 10 10 11 11 11 17 17 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 9 8 9 8 9 13 14 13 14 13 14 8 23 24 9 25 26 15 16 32 33 34 10 19 20 10 19 20 11 21 22 11 21 22 13 17 13 17 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 15 27 15 27 16 28 16 28 7 17 7 17 17 29 17 29 5 16 5 16 5 15 5 15 -46.4607 172.4575 -176.9309 41.9873 68.5173 -72.5646 24.3596 -155.0105 157.9726 -21.3976 -89.0309 91.599 -59.5694 63.5224 -179.3528 59.7778 179.5837 -63.2726 -179.0843 -0.1672 62.0767 -62.2996 -179.9839 162.4354 43.0272 -76.3126 -55.0026 -174.4107 66.2495 -162.1848 76.6882 -42.7092 55.22 -65.907 174.6955 -39.0726 146.7801 -166.912 18.9407 55.1926 -66.3825 168.8696 174.0807 52.5056 -72.2423 -67.4743 170.9505 46.2027 -55.6252 -169.3025 65.9298 66.9535 -46.7238 -171.4915 -174.5171 71.8055 -52.9621 179.604 -1.1579 -1.0299 178.2083 -179.8091 1.1208 0.8327 -178.2374 -173.5633 0.7325 7.1968 -178.5074 -0.3561 -179.8741 178.7268 -0.7911 -6.9764 174.053 178.7016 -0.269 -178.7497 0.0795 0.7591 179.5883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52428 LenC2= 9278 LenP2D= 29605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.42D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00599 0.00654 0.00782 0.00925 0.01034 0.01107 0.01229 0.01394 0.01423 0.01786 0.01809 0.01903 0.02026 0.02088 0.02109 0.02113 0.02120 0.02161 0.02371 0.03340 0.04378 0.05224 0.05253 0.05540 0.06022 0.06333 0.06434 0.08035 0.08400 0.08417 0.09009 0.09712 0.10004 0.10574 0.10599 0.10782 0.11552 0.12431 0.12979 0.13169 0.14230 0.15248 0.15846 0.15960 0.15987 0.15999 0.16003 0.16020 0.16044 0.16317 0.16673 0.18438 0.19595 0.21348 0.22279 0.22964 0.24226 0.24690 0.24999 0.25134 0.25198 0.25450 0.27116 0.27379 0.29230 0.31968 0.32035 0.32205 0.32252 0.32454 0.32704 0.33188 0.33238 0.33273 0.33471 0.33862 0.34184 0.34205 0.34358 0.34482 0.35293 0.38234 0.38358 0.39074 0.39365 0.41694 0.41798 0.44194 0.45026 0.45566 0.46054 0.46605 0.47972 0.50073 0.60560 0.96157 RFO step: Lambda=-5.76060297D-07. 1 2 3 0.00225410 0.00000282 0.00000000 0.00000779 0.00000752 0.00000752 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.07643 3.07304 3.58026 3.56256 2.78016 2.78010 2.65598 2.76846 2.80450 2.80523 2.61920 1.91821 1.92143 2.92143 2.08630 2.10505 2.92163 2.10483 2.08651 2.09673 2.08312 2.08310 2.09673 2.65797 2.64848 2.67729 2.07033 2.67838 2.06631 2.71885 2.66020 2.06689 2.09139 2.09152 2.07788 2.15694 1.82186 1.87720 1.82296 1.87982 1.89134 1.92306 2.05493 1.96484 1.96554 1.96436 2.11575 2.07402 2.09234 1.85278 1.89877 1.96474 1.92264 1.90752 1.91645 1.85278 1.96419 1.89915 1.90779 1.92338 1.91568 1.93603 1.92211 1.84461 1.90704 1.93232 1.92120 1.93596 1.84493 1.92221 1.93171 1.90768 1.92081 2.05121 2.06248 2.16945 2.06903 2.09720 2.11604 2.04593 2.11052 2.12586 2.15076 2.07083 2.06156 2.09826 2.08052 2.10435 1.97433 2.18669 2.12205 1.93677 1.93763 1.83841 1.91665 1.91695 1.91608 -0.86227 -3.10581 3.13489 0.89135 1.13455 -1.10899 0.37882 -2.75304 2.73916 -0.39271 -1.58133 1.56999 -1.03101 1.08240 -3.12625 1.03088 3.12554 -1.08335 -3.10925 0.01682 1.05816 -1.07853 3.13170 2.95517 0.88648 -1.24176 -1.08386 3.13063 1.00239 -2.95562 1.24129 -0.88586 1.08378 -1.00250 -3.12965 -0.02643 3.10631 -3.11803 0.01472 1.02629 -1.09598 3.06845 3.07915 0.95688 -1.16187 -1.09700 3.06392 0.94517 -1.02599 -3.06813 1.09677 1.09678 -0.94536 -3.06365 -3.07969 1.16136 -0.95692 -3.14141 -0.04519 -0.01020 3.08602 -3.14130 0.04443 0.01073 -3.08672 3.13253 -0.00026 0.03683 -3.09596 -0.00081 -3.13128 3.09623 -0.03423 0.00321 -3.12351 3.13641 0.00969 -3.13405 -0.00921 -0.00374 3.12110 0.00005 0.00014 0.00005 0.00022 -0.00013 -0.00010 0.00001 -0.00004 -0.00016 -0.00017 -0.00007 -0.00005 -0.00005 0.00007 0.00002 0.00001 0.00007 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00008 -0.00012 0.00004 -0.00002 0.00006 -0.00001 0.00000 -0.00008 -0.00002 -0.00004 -0.00003 0.00001 0.00004 -0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00005 -0.00004 0.00009 -0.00004 0.00003 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00005 0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00000 0.00003 -0.00001 0.00000 0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00013 0.00014 0.00075 0.00059 -0.00020 -0.00017 -0.00003 -0.00014 -0.00055 -0.00054 -0.00028 -0.00020 -0.00019 0.00033 0.00012 0.00000 0.00032 0.00000 0.00012 -0.00005 -0.00001 -0.00001 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0.00018 0.00024 -0.00050 0.00034 0.00039 -0.00034 -0.00001 0.00004 -0.00070 -0.00036 0.00032 -0.00048 -0.00024 0.00045 -0.00035 -0.00057 0.00012 -0.00068 0.00006 0.00006 0.00002 0.00002 -0.00018 -0.00018 -0.00014 -0.00014 0.00045 0.00022 0.00044 0.00021 0.00000 -0.00002 0.00001 -0.00002 -0.00017 -0.00057 0.00005 -0.00035 -0.00021 0.00024 -0.00018 0.00027 3.07668 3.07338 3.58176 3.56370 2.77982 2.77985 2.65604 2.76836 2.80387 2.80455 2.61902 1.91810 1.92132 2.92184 2.08638 2.10510 2.92201 2.10489 2.08656 2.09669 2.08307 2.08304 2.09669 2.65773 2.64820 2.67746 2.07027 2.67854 2.06627 2.71887 2.66003 2.06682 2.09129 2.09142 2.07791 2.15722 1.82177 1.87717 1.82286 1.87977 1.89130 1.92327 2.05516 1.96425 1.96497 1.96423 2.11551 2.07412 2.09215 1.85271 1.89896 1.96508 1.92259 1.90723 1.91634 1.85262 1.96453 1.89934 1.90744 1.92350 1.91554 1.93559 1.92220 1.84420 1.90723 1.93247 1.92162 1.93550 1.84451 1.92225 1.93190 1.90786 1.92126 2.05095 2.06224 2.16995 2.06876 2.09745 2.11606 2.04569 2.11065 2.12597 2.15074 2.07096 2.06145 2.09817 2.08065 2.10431 1.97409 2.18673 2.12226 1.93676 1.93765 1.83826 1.91679 1.91694 1.91608 -0.86530 -3.10766 3.13164 0.88928 1.13142 -1.11093 0.37901 -2.75282 2.73964 -0.39219 -1.58100 1.57035 -1.03123 1.08218 -3.12617 1.03122 3.12560 -1.08297 -3.11019 0.01630 1.05859 -1.07828 3.13203 2.95592 0.88723 -1.24122 -1.08453 3.12997 1.00152 -2.95630 1.24094 -0.88639 1.08452 -1.00142 -3.12876 -0.03100 3.10197 -3.11572 0.01726 1.02647 -1.09574 3.06795 3.07949 0.95728 -1.16221 -1.09701 3.06396 0.94447 -1.02636 -3.06781 1.09629 1.09654 -0.94491 -3.06400 -3.08025 1.16148 -0.95760 -3.14135 -0.04513 -0.01017 3.08604 -3.14148 0.04425 0.01060 -3.08686 3.13297 -0.00004 0.03726 -3.09575 -0.00081 -3.13130 3.09624 -0.03425 0.00304 -3.12408 3.13646 0.00934 -3.13426 -0.00897 -0.00392 3.12137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000039 0.009344 0.002254 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.346955e-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 R34 R35 1 1 1 1 2 2 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 18 18 18 3 4 6 12 10 11 17 18 8 9 15 30 31 10 19 20 11 21 22 23 24 25 26 13 14 15 27 16 28 17 17 29 32 33 34 1.628 1.6262 1.8946 1.8852 1.4712 1.4712 1.4055 1.465 1.4841 1.4845 1.386 1.0151 1.0168 1.546 1.104 1.1139 1.5461 1.1138 1.1041 1.1095 1.1023 1.1023 1.1095 1.4065 1.4015 1.4168 1.0956 1.4173 1.0934 1.4388 1.4077 1.0937 1.1067 1.1068 1.0996 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 3 3 4 4 6 10 17 1 1 8 15 15 30 6 6 6 10 10 19 6 6 6 11 11 21 2 2 2 8 8 23 2 2 2 9 9 25 1 1 13 12 12 15 12 12 16 7 7 13 14 14 17 5 5 15 5 5 5 32 32 33 1 1 1 1 1 1 2 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 6 12 6 12 12 11 18 8 9 9 30 31 31 10 19 20 19 20 20 11 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 13 14 14 15 27 27 16 28 28 13 17 17 17 29 29 15 16 16 32 33 34 33 34 34 123.5837 104.3851 107.5558 104.4478 107.7059 108.3656 110.183 117.7389 112.5769 112.6172 112.5497 121.2233 118.8323 119.8825 106.1566 108.7914 112.5715 110.1591 109.2926 109.8047 106.1562 112.5397 108.8131 109.3085 110.2017 109.7602 110.9264 110.1286 105.6882 109.2656 110.7139 110.0769 110.9221 105.7067 110.1342 110.6788 109.3021 110.0541 117.5258 118.1711 124.3006 118.5467 120.1609 121.24 117.2231 120.9241 121.8027 123.2297 118.6497 118.1187 120.2214 119.2051 120.5705 113.1208 125.2884 121.5848 110.9687 111.0179 105.3334 109.816 109.833 109.7832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3 3 4 4 12 12 3 3 4 4 6 6 11 11 11 10 10 10 18 18 17 17 17 1 1 1 9 9 9 1 1 1 8 8 8 30 30 31 31 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 1 1 14 14 1 1 13 13 12 12 27 27 12 12 28 28 7 7 13 13 14 14 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 6 6 6 12 12 12 12 12 12 10 10 10 11 11 11 17 17 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 9 8 9 8 9 13 14 13 14 13 14 8 23 24 9 25 26 15 16 32 33 34 10 19 20 10 19 20 11 21 22 11 21 22 13 17 13 17 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 15 27 15 27 16 28 16 28 7 17 7 17 17 29 17 29 5 16 5 16 5 15 5 -49.4045 -177.95 179.6159 51.0705 65.005 -63.5404 21.7048 -157.7379 156.9421 -22.5006 -90.6035 89.9539 -59.0725 62.0171 -179.121 59.0649 179.08 -62.0716 -178.1467 0.964 60.6278 -61.7952 179.4331 169.3186 50.7914 -71.1477 -62.1007 179.3721 57.433 -169.3445 71.1207 -50.7562 62.0959 -57.4389 -179.3158 -1.5143 177.9787 -178.6498 0.8432 58.8021 -62.7949 175.8094 176.4224 54.8254 -66.5703 -62.8532 175.5499 54.1541 -58.7852 -175.7909 62.8403 62.8406 -54.1651 -175.534 -176.4532 66.5411 -54.8277 -179.9894 -2.5894 -0.5841 176.8159 -179.9834 2.5454 0.615 -176.8563 179.4807 -0.0148 2.1099 -177.3856 -0.0467 -179.4088 177.4008 -1.9614 0.184 -178.9639 179.7031 0.5552 -179.5677 -0.5278 -0.2143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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4.094516 4.902317 1.812723 0.000000 4.997660 2.063366 6.176949 5.140292 8.399600 3.397727 8.346010 3.869522 2.192963 3.338955 1.102327 5.575431 6.451506 5.601103 7.273385 6.523435 7.279689 8.861858 4.901873 4.094437 2.491159 2.579377 3.673610 4.116551 0.000000 4.382423 2.125833 5.265752 4.533877 9.016474 2.678842 8.540479 3.298642 2.180702 2.686510 1.109544 5.526861 6.393344 5.885716 7.486320 7.051273 7.752931 9.665739 4.080598 3.995468 3.098369 2.486591 2.480315 3.673725 1.812462 0.000000 2.920129 5.797286 2.603293 4.386693 4.565775 3.831642 2.753772 3.506959 4.787014 5.004618 5.951733 2.174181 1.095570 3.460145 2.194872 3.938539 3.457485 5.878352 3.185306 3.125142 4.559875 5.319127 5.570038 5.285750 6.755373 6.457586 0.000000 2.944381 5.801720 4.411896 2.647292 4.687874 3.843640 5.351882 4.808479 3.504216 5.965095 4.998756 2.175997 3.464448 1.093445 3.967120 2.199528 3.450098 5.004438 5.346128 4.587029 3.126431 3.168354 6.466714 6.773434 5.272274 5.562026 4.345723 0.000000 5.002707 7.284671 6.188531 5.093950 2.783533 5.833777 4.606244 6.358100 5.432312 7.532415 6.787522 3.400508 3.937929 2.172083 3.475923 1.093750 2.178102 2.596634 6.890870 5.728046 4.633360 5.367585 8.275964 8.096996 6.881355 7.585244 5.031968 2.527593 0.000000 5.403057 7.575070 5.127015 6.747990 3.669047 6.173999 1.015075 5.579369 6.887442 6.895084 7.967467 4.095419 2.707354 4.889577 2.100013 4.572965 3.362862 5.130541 5.324138 4.843844 6.356151 7.497924 7.645328 6.866845 8.621764 8.651214 2.572853 5.966325 5.517231 0.000000 6.183988 8.258625 6.291239 7.300114 2.248754 6.988946 1.016779 6.568277 7.388273 7.856570 8.538800 4.503780 3.368311 4.804794 2.077052 3.996642 2.593029 3.629402 6.556618 5.690381 6.653289 7.908471 8.710899 7.883762 9.012471 9.348099 3.760905 5.883005 4.696618 1.758595 0.000000 6.921617 9.354139 7.791746 7.161944 2.128726 7.928164 4.631176 8.231595 7.697579 9.484264 9.035423 5.135156 5.121908 4.236813 4.088316 2.887105 2.771406 1.106715 8.610553 7.470158 6.852931 7.718969 10.293414 9.894599 9.149206 9.870206 6.124629 4.785592 2.394170 5.622559 4.238583 0.000000 6.945627 8.430998 7.954810 7.329980 2.129390 7.530839 4.663372 7.683536 7.096939 8.742978 8.244192 5.156304 5.149864 4.250064 4.113138 2.891551 2.780458 1.106786 8.225927 6.800675 6.102455 7.268292 9.657841 9.062095 8.225240 9.196336 6.170092 4.811485 2.389609 5.668529 4.274527 1.811153 0.000000 7.938729 9.794024 8.683895 8.450113 2.051152 8.731299 4.503473 8.750740 8.521919 9.918584 9.721949 6.063371 5.716341 5.386362 4.423096 3.975532 3.334351 1.099568 9.120857 7.835059 7.568310 8.741603 10.837457 10.142993 9.812099 10.653199 6.615946 6.099777 3.690904 5.472466 3.795678 1.805440 1.804946 0.000000 0.5970258 0.2037536 0.1947934 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52428 LenC2= 9200 LenP2D= 29148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.73D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1235.29469954457 -1235.28462091950 0.010078625075 -1235.68946361305 -0.404842693557 -1235.74610081449 -0.056637201443 -1235.82958666679 -0.083485852298 -1235.83496200488 -0.005375338090 -1235.83575074396 -0.000788739073 -1235.83597122914 -0.000220485183 -1235.83597559289 -0.000004363756 -1235.83597622708 -0.000000634187 -1235.83589654366 0.000079683422 -1235.83589706476 -0.000000521104 -1235.83589683848 0.000000226282 -1235.83589716904 -0.000000330560 -1235.83589717820 -0.000000009154 -1235.83589717847 -0.000000000273 -1235.83589717857 -0.000000000102 -1235.83589717856 0.000000000012 -1235.83589717858 -0.000000000025 -1235.83589718 19 1.232608906825e+03 -6.036301896926e+03 2.001400467756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.23611176e+00 -1.53545927e+00 9.29188160e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020915812 -0.108754732 -0.006207400 0.001947653 -0.019473264 -0.001667208 0.016184083 0.099540409 -0.150304292 0.029972860 0.070002922 0.162364492 -0.008040924 -0.003879674 -0.007639701 0.035193567 -0.042184785 -0.005068168 -0.004211042 0.012202075 0.017629547 -0.001626662 0.009267228 -0.009711506 0.000205623 0.008405613 0.011375939 -0.001827145 -0.002201068 -0.004950193 -0.001368343 -0.002634800 0.004791153 -0.049328924 -0.018799836 -0.005463353 0.005990904 0.003234025 -0.008978349 0.005773307 -0.001490855 0.020636278 -0.002382368 -0.010760309 -0.008502686 0.002057196 0.000984565 0.002405065 0.004308750 0.003608580 -0.016248413 -0.008112603 -0.003444993 -0.011528855 0.000755249 -0.003569349 0.005330255 0.000655565 -0.000873352 0.001860923 -0.000030231 -0.000890345 -0.001894308 -0.000305237 -0.003023934 -0.006306436 0.000373464 0.005539708 -0.002534084 -0.001899610 0.006370922 -0.004661350 -0.001163698 0.005555125 0.005706785 0.000706982 0.005192441 0.003110280 0.000778010 0.000461486 -0.000125725 0.001019220 0.001582957 -0.001283236 -0.002363074 -0.001057362 0.003952682 0.007983132 0.002721274 -0.010029063 -0.006102092 -0.008366749 0.003004931 -0.002294776 0.003825344 0.007099721 0.001742438 -0.004872876 0.006377244 -0.003675460 -0.002216391 0.007459030 0.162364492 0.029149321 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1235.91117784951 -1235.91122346084 -0.000045611330 -1235.91119475026 0.000028710579 -1235.91122693923 -0.000032188976 -1235.91122814193 -0.000001202694 -1235.91122828681 -0.000000144877 -1235.91122830453 -0.000000017723 -1235.91122830611 -0.000000001577 -1235.91122830614 -0.000000000034 -1235.91122830615 -0.000000000006 -1235.91122831 10 1.230946969564e+03 -5.938989929946e+03 1.954233443557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.287645 -18.816798 -18.768626 -18.756760 -18.756730 -14.032150 -14.021183 -9.982105 -9.973354 -9.970044 -9.951125 -9.950968 -9.950175 -9.936547 -9.936346 -9.927674 -9.925163 -9.923722 -7.878884 -5.898920 -5.896549 -5.896317 -0.991561 -0.965850 -0.942650 -0.873337 -0.857655 -0.841631 -0.789792 -0.714687 -0.711675 -0.691182 -0.669032 -0.640070 -0.598123 -0.597876 -0.580702 -0.550460 -0.519815 -0.503142 -0.495645 -0.485408 -0.460054 -0.436992 -0.432962 -0.432807 -0.431807 -0.423871 -0.422808 -0.413338 -0.396318 -0.394414 -0.385766 -0.380075 -0.373099 -0.369392 -0.363246 -0.344444 -0.328922 -0.323285 -0.308022 -0.303012 -0.294616 -0.271154 -0.249982 -0.237571 -0.234028 -0.231726 -0.227743 -0.216927 -0.201194 -0.185334 -0.079874 -0.065037 -0.044123 -0.006902 0.010757 0.016434 0.022777 0.053788 0.064543 0.074895 0.085111 0.092039 0.093991 0.094988 0.110635 0.117112 0.120349 0.126683 0.137958 0.143331 0.145095 0.147787 0.151721 0.161097 0.171693 0.173613 0.177167 0.182642 0.194802 0.201264 0.203491 0.205562 0.209235 0.214288 0.229226 0.246858 0.260183 0.270426 0.278020 0.289428 0.303578 0.306925 0.310832 0.314783 0.324513 0.330662 0.336065 0.346583 0.357311 0.360846 0.364675 0.369380 0.376924 0.381638 0.384948 0.398808 0.404105 0.410107 0.413461 0.425816 0.444330 0.450377 0.458884 0.472763 0.489050 0.497170 0.499969 0.530531 0.547308 0.566106 0.586202 0.599006 0.610993 0.620497 0.645032 0.651381 0.665935 0.694813 0.705593 0.710287 0.735325 0.752708 0.759344 0.777221 0.780590 0.798796 0.808415 0.821459 0.834988 0.858588 0.874071 0.904250 0.909416 0.921689 0.934747 0.942807 0.948593 0.959863 0.979190 0.993639 1.007992 1.028813 1.030893 1.050368 1.056679 1.063549 1.082060 1.104009 1.113109 1.120589 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74105 1.22734 0.97827 1.00465 1.13748 0.60254 1.79682 1.79741 1.79628 0.20971 0.20963 0.20763 0.69354 0.69766 0.70745 0.49289 0.47887 0.23875 1.13243 0.85935 0.95024 0.90104 1.35205 1.11202 0.93709 0.49291 0.36064 0.14669 1.13286 0.85890 0.97917 1.01536 1.24632 1.11080 0.90688 0.50253 0.44229 0.34518 1.13286 0.85889 0.97967 1.01559 1.24059 1.15908 0.86380 0.49758 0.46804 0.31949 1.13229 0.85942 0.93983 0.90431 1.06045 1.24803 1.12844 0.26791 0.42723 0.33142 1.15980 0.83043 0.85163 0.86969 1.01645 0.96319 0.91374 0.39602 0.23347 0.05861 1.15901 0.83142 0.81137 0.75439 1.03051 1.17126 0.95896 0.28444 0.48749 0.19672 1.17431 0.81421 0.73558 0.62006 0.91126 0.90454 0.82613 0.13097 0.14429 0.09637 1.17431 0.81421 0.73558 0.62049 0.91128 0.87094 0.85945 0.13096 0.11866 0.12227 1.17442 0.81414 0.74543 0.61360 0.91018 0.85510 0.81623 0.12685 0.13554 0.11321 1.17442 0.81414 0.74547 0.61335 0.91035 0.89698 0.77418 0.12672 0.15908 0.09004 1.17443 0.81392 0.74610 0.58878 0.78825 0.84299 0.94558 0.02731 0.18185 -0.03837 1.17427 0.81409 0.74155 0.55078 0.87872 0.83613 0.93393 0.06122 0.20234 0.20258 1.17433 0.81408 0.74605 0.55400 0.88406 0.81051 0.93448 0.06093 0.18276 0.12368 1.17437 0.81401 0.76418 0.32787 0.89336 0.82924 0.85364 -0.05552 0.12257 -0.07099 1.17431 0.81412 0.74633 0.53242 0.89205 0.82613 0.91991 0.07502 0.24101 0.09391 1.17439 0.81398 0.77063 0.31297 0.76673 0.82914 0.95028 0.01741 0.15927 0.00490 1.17435 0.81431 0.74873 0.68942 0.90354 0.94423 0.78557 0.18233 0.18016 0.10850 0.50725 0.23479 0.50976 0.27340 0.50963 0.27260 0.50728 0.23480 0.51102 0.27773 0.51452 0.26200 0.51451 0.26177 0.51103 0.27763 0.50624 0.21164 0.50754 0.21236 0.51409 0.23810 0.49383 0.19123 0.48586 0.17134 0.51094 0.25912 0.51124 0.26122 0.51266 0.24122 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.982018 -0.244470 -0.540293 -0.535595 -0.299337 -0.293028 -0.685570 -0.357719 -0.358143 -0.304703 -0.304738 -0.070829 -0.395606 -0.284866 0.347274 -0.315207 0.200282 -0.531136 0.257959 0.216845 0.217768 0.257923 0.211252 0.223480 0.223722 0.211343 0.282118 0.280101 0.247810 0.314943 0.342802 0.229937 0.227539 0.246123 0.00000 -2.25806665e+00 -2.10699011e+00 -1.98501027e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7394 -5.3554 -0.5045 7.8662 -95.8491 -136.2750 -99.3580 2.3537 -2.0650 -5.1078 14.6449 -25.7810 11.1361 2.3537 -2.0650 -5.1078 -144.8192 -11.0346 -17.7757 -65.6428 -29.3081 22.0007 -40.7720 -23.2222 13.6975 4.3298 -4855.6864 -1412.4118 -926.2696 223.6706 -31.1353 -16.1963 -11.4919 105.0406 -6.7090 -1214.4473 -879.1256 -416.8858 -63.9960 10.5847 -53.7188 0 -1235.9112283 8.517E-9 7.908E-5 10.8881561,-19.1675448,8.2793887,1.7499332,-1.5352577,-3.7975296 C01 [X(C11H16N2O4S1)] -2.2580666 -2.1069901 -0.198501 @ 0.000111383 0.000076193 -0.000077060 -0.000080571 0.000133259 -0.000017380 0.000007371 0.000013577 -0.000045232 0.000009762 0.000011927 0.000150566 -0.000028118 -0.000007635 0.000026031 0.000140509 -0.000183759 -0.000039426 0.000027616 -0.000050009 0.000038577 -0.000108478 0.000091961 0.000222287 -0.000078719 0.000166152 -0.000172088 0.000132026 -0.000044673 -0.000006188 0.000125020 -0.000033367 0.000004018 -0.000388954 -0.000195720 0.000041974 0.000141788 0.000063768 0.000009890 0.000155000 0.000086396 -0.000065294 -0.000089010 -0.000061494 -0.000068593 -0.000106646 -0.000047140 -0.000037313 0.000079321 0.000074643 0.000104827 0.000042321 -0.000015509 0.000042006 -0.000011016 0.000017267 -0.000022511 0.000001147 -0.000013524 -0.000022067 0.000004915 -0.000024212 0.000010928 -0.000017095 0.000002265 0.000016184 -0.000007891 -0.000000982 0.000019876 -0.000011955 -0.000030472 0.000038085 -0.000009248 -0.000032775 -0.000060725 -0.000010138 -0.000002544 -0.000034346 -0.000019452 0.000001642 0.000013315 -0.000005533 -0.000014936 -0.000005154 0.000005593 -0.000008131 -0.000022892 -0.000032964 0.000010601 0.000051103 0.000032681 0.000045131 -0.000023539 0.000003315 -0.000028498 -0.000030533 -0.000015570 0.000009397 -0.000023040 0.000001590 -0.000008800 -0.000016287 256.19369999999986 AuxInfo=1/0/N:18,14,16,8,9,10,11,13,12,15,17,7,6,3,4,5,2,1/E:(4,5)(6,7)(14,15)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:34SOO1O1ONNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;;s6;s6;s2s8;s2s9;s1;s12;s12;s7s13;s14;s5s15s16;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;s7;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000242250 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H16N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.19369999999986 0 1 AuxInfo=1/0/N:18,14,16,8,9,10,11,13,12,15,17,7,6,3,4,5,2,1/E:(4,5)(6,7)(14,15)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:34SOO1O1ONNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;;s6;s6;s2s8;s2s9;s1;s12;s12;s7s13;s14;s5s15s16;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;s7;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17879.inp" -scrdir="/scratch/" chk=000242250-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 000242250 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000402 0.000081 0.067517 0.018667 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.931823e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1517.8982796113 220 508 220 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.19369999999986 AuxInfo=1/0/N:18,14,16,8,9,10,11,13,12,15,17,7,6,3,4,5,2,1/E:(4,5)(6,7)(14,15)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:34SOO1O1ONNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;;s6;s6;s2s8;s2s9;s1;s12;s12;s7s13;s14;s5s15s16;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;s7;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.683947 0.000000 1.627977 5.419393 0.000000 1.626180 5.426719 2.867682 0.000000 6.052301 8.164610 6.689056 6.761367 0.000000 1.894595 2.839559 2.787891 2.787712 6.890183 0.000000 5.289666 7.510952 5.307779 6.497879 2.656276 6.107485 0.000000 2.819741 2.485778 3.127677 4.112291 6.853194 1.484075 5.671963 0.000000 2.820691 2.485774 4.113382 3.144761 6.886191 1.484461 6.631144 2.468963 0.000000 4.165203 1.471199 4.480983 5.198914 8.112948 2.422663 7.008928 1.545955 2.889160 0.000000 4.165979 1.471163 5.201560 4.490889 8.140256 2.423049 7.788392 2.889278 1.546062 2.412934 0.000000 1.885225 5.290598 2.838287 2.839594 4.168075 3.065015 3.721447 3.515774 3.500642 4.969361 4.959019 0.000000 2.825475 5.776979 3.086417 4.085501 3.678224 3.827122 2.465854 3.748734 4.479620 5.245254 5.778515 1.406535 0.000000 2.830742 5.774542 4.088299 3.104878 3.772114 3.826190 4.259423 4.492658 3.733410 5.785148 5.231165 1.401517 2.482812 0.000000 4.151632 6.671316 4.482948 5.236115 2.373493 5.058911 1.386023 4.887585 5.472048 6.289442 6.743547 2.426953 1.416761 2.874707 0.000000 4.145192 6.662440 5.216182 4.503232 2.498603 5.049744 3.728701 5.471444 4.870628 6.740041 6.273469 2.406346 2.844250 1.417337 2.484610 0.000000 4.652402 7.053274 5.368265 5.379253 1.405484 5.548859 2.429665 5.627554 5.610527 6.950854 6.937452 2.767196 2.449202 2.449298 1.438754 1.407719 0.000000 6.944559 8.924040 7.784720 7.388874 1.465004 7.755603 4.119572 7.880781 7.516621 9.068093 8.760774 5.089299 4.902705 4.320981 3.727803 2.904413 2.457306 0.000000 2.903628 3.437586 2.597210 4.342463 7.138036 2.115871 5.594650 1.104023 3.411854 2.187521 3.869280 3.744965 3.733627 4.941041 4.961912 5.917453 5.919738 8.287681 0.000000 3.149603 2.761569 3.590963 4.515408 5.975595 2.170816 4.858949 1.113942 2.752157 2.183754 3.310425 3.195800 3.215052 4.092045 4.132306 4.837356 4.845371 7.016775 1.814689 0.000000 3.149976 2.761654 4.506230 3.618154 6.014626 2.170678 5.988792 2.751771 1.113830 3.310183 2.183972 3.178003 4.071981 3.202107 4.833518 4.116054 4.824500 6.588417 3.757409 2.564867 0.000000 2.904950 3.438051 4.352944 2.617437 7.191214 2.116571 7.174011 3.412052 1.104137 3.869645 2.188244 3.719962 4.920991 3.705251 5.913023 4.937927 5.891153 7.686613 4.221380 3.757769 1.814194 0.000000 4.380777 2.125790 4.532960 5.253538 8.990612 2.677590 7.815024 2.180131 3.297728 1.109539 2.685983 5.535650 5.901155 6.395814 7.067707 7.480164 7.764676 9.952332 2.485186 3.097913 3.994565 4.080283 0.000000 4.997068 2.063162 5.124149 6.175135 8.355128 3.397603 7.070298 2.193324 3.869597 1.102342 3.338801 5.591769 5.621475 6.464678 6.543311 7.274853 7.302184 9.375138 2.579309 2.491344 4.094516 4.902317 1.812723 0.000000 4.997661 2.063366 6.176949 5.140292 8.399600 3.397727 8.346011 3.869522 2.192963 3.338955 1.102328 5.575431 6.451506 5.601103 7.273385 6.523435 7.279688 8.861858 4.901873 4.094437 2.491159 2.579377 3.673610 4.116551 0.000000 4.382423 2.125833 5.265752 4.533877 9.016474 2.678842 8.540479 3.298642 2.180702 2.686510 1.109544 5.526860 6.393343 5.885716 7.486320 7.051272 7.752930 9.665739 4.080598 3.995467 3.098369 2.486591 2.480315 3.673726 1.812462 0.000000 2.920129 5.797286 2.603294 4.386694 4.565775 3.831643 2.753772 3.506959 4.787015 5.004619 5.951733 2.174181 1.095571 3.460145 2.194872 3.938539 3.457485 5.878352 3.185306 3.125142 4.559876 5.319127 5.570038 5.285750 6.755374 6.457586 0.000000 2.944380 5.801720 4.411896 2.647292 4.687874 3.843641 5.351882 4.808479 3.504216 5.965095 4.998756 2.175997 3.464447 1.093446 3.967119 2.199528 3.450097 5.004439 5.346128 4.587028 3.126431 3.168355 6.466713 6.773434 5.272274 5.562025 4.345723 0.000000 5.002707 7.284671 6.188532 5.093951 2.783534 5.833777 4.606245 6.358101 5.432312 7.532416 6.787522 3.400508 3.937929 2.172083 3.475923 1.093750 2.178102 2.596635 6.890870 5.728046 4.633361 5.367585 8.275964 8.096996 6.881355 7.585245 5.031968 2.527593 0.000000 5.403056 7.575070 5.127015 6.747990 3.669047 6.173999 1.015075 5.579369 6.887441 6.895084 7.967467 4.095418 2.707354 4.889576 2.100013 4.572965 3.362863 5.130542 5.324137 4.843844 6.356152 7.497924 7.645327 6.866845 8.621765 8.651214 2.572852 5.966324 5.517231 0.000000 6.183988 8.258625 6.291239 7.300115 2.248754 6.988946 1.016779 6.568278 7.388273 7.856570 8.538800 4.503780 3.368312 4.804794 2.077052 3.996643 2.593030 3.629403 6.556618 5.690382 6.653290 7.908471 8.710898 7.883763 9.012471 9.348099 3.760905 5.883005 4.696619 1.758595 0.000000 6.921618 9.354140 7.791746 7.161944 2.128727 7.928165 4.631176 8.231596 7.697579 9.484265 9.035424 5.135156 5.121908 4.236813 4.088317 2.887106 2.771406 1.106716 8.610553 7.470159 6.852932 7.718970 10.293414 9.894600 9.149206 9.870206 6.124629 4.785592 2.394170 5.622559 4.238584 0.000000 6.945627 8.430998 7.954811 7.329981 2.129390 7.530839 4.663372 7.683537 7.096939 8.742978 8.244193 5.156304 5.149864 4.250065 4.113138 2.891552 2.780458 1.106785 8.225926 6.800676 6.102455 7.268293 9.657841 9.062095 8.225241 9.196337 6.170092 4.811486 2.389610 5.668529 4.274527 1.811153 0.000000 7.938728 9.794024 8.683895 8.450113 2.051152 8.731300 4.503472 8.750740 8.521918 9.918584 9.721948 6.063371 5.716340 5.386362 4.423095 3.975532 3.334351 1.099567 9.120856 7.835059 7.568310 8.741603 10.837456 10.142993 9.812099 10.653198 6.615946 6.099776 3.690904 5.472465 3.795678 1.805440 1.804946 0.000000 C11H16N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.19369999999986 AuxInfo=1/0/N:18,14,16,8,9,10,11,13,12,15,17,7,6,3,4,5,2,1/E:(4,5)(6,7)(14,15)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:34SOO1O1ONNCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;;s6;s6;s2s8;s2s9;s1;s12;s12;s7s13;s14;s5s15s16;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s16;s7;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5970258 0.2037536 0.1947934 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52428 LenC2= 9200 LenP2D= 29148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.73D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1235.32095893449 -1234.94263374710 0.378325187388 -1235.47241289681 -0.529779149713 -1235.55963525783 -0.087222361022 -1235.88404276816 -0.324407510328 -1235.88433962978 -0.000296861615 -1235.90597851353 -0.021638883757 -1235.91094919152 -0.004970677985 -1235.91111730647 -0.000168114957 -1235.91118283197 -0.000065525500 -1235.91118737857 -0.000004546599 -1235.91120708667 -0.000019708097 -1235.91120699786 0.000000088809 -1235.91120750142 -0.000000503554 -1235.91120766999 -0.000000168572 -1235.91120777680 -0.000000106817 -1235.91120778425 -0.000000007451 -1235.91120778508 -0.000000000827 -1235.91120778536 -0.000000000283 -1235.91120778541 -0.000000000050 -1235.91120778538 0.000000000035 -1235.91120779 21 1.230947107943e+03 -5.938990296200e+03 1.954233700860e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907151. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 4.36D+02 9.08D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 2.34D+02 4.01D+00. 102 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 5.94D-01 9.82D-02. 102 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 3.15D-04 1.84D-03. 76 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 4.40D-08 1.92D-05. 8 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 4.86D-12 2.83D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.37D-15 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 495 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.479 -11.502 138.022 4.082 4.687 174.698 376.110 -37.036 270.597 23.903 12.910 417.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2417.400S 2018-01-17T18:53:17.000+01:00 -88.28764 -18.81679 -18.76863 -18.75676 -18.75673 -14.03215 -14.02119 -9.98210 -9.97335 -9.97004 -9.95112 -9.95097 -9.95017 -9.93654 -9.93635 -9.92766 -9.92515 -9.92371 -7.87888 -5.89892 -5.89655 -5.89632 -0.99156 -0.96585 -0.94265 -0.87333 -0.85765 -0.84163 -0.78978 -0.71469 -0.71167 -0.69118 -0.66903 -0.64007 -0.59812 -0.59787 -0.58070 -0.55046 -0.51981 -0.50314 -0.49565 -0.48541 -0.46005 -0.43699 -0.43296 -0.43281 -0.43181 -0.42387 -0.42281 -0.41334 -0.39632 -0.39441 -0.38577 -0.38007 -0.37310 -0.36939 -0.36325 -0.34444 -0.32892 -0.32328 -0.30802 -0.30301 -0.29461 -0.27115 -0.24998 -0.23757 -0.23403 -0.23172 -0.22774 -0.21693 -0.20119 -0.18533 -0.07987 -0.06503 -0.04412 -0.00690 0.01076 0.01644 0.02278 0.05379 0.06454 0.07490 0.08511 0.09204 0.09400 0.09499 0.11064 0.11711 0.12035 0.12668 0.13796 0.14333 0.14509 0.14779 0.15172 0.16110 0.17169 0.17362 0.17717 0.18264 0.19481 0.20127 0.20349 0.20557 0.20925 0.21429 0.22922 0.24687 0.26019 0.27043 0.27803 0.28943 0.30362 0.30693 0.31084 0.31479 0.32452 0.33067 0.33607 0.34662 0.35732 0.36086 0.36467 0.36941 0.37692 0.38165 0.38494 0.39880 0.40412 0.41021 0.41348 0.42583 0.44435 0.45038 0.45888 0.47275 0.48907 0.49718 0.49995 0.53053 0.54730 0.56610 0.58620 0.59900 0.61100 0.62049 0.64506 0.65138 0.66593 0.69481 0.70559 0.71029 0.73532 0.75270 0.75934 0.77723 0.78059 0.79879 0.80841 0.82146 0.83499 0.85859 0.87407 0.90425 0.90942 0.92169 0.93474 0.94280 0.94860 0.95986 0.97919 0.99364 1.00799 1.02882 1.03090 1.05037 1.05669 1.06354 1.08206 1.10401 1.11310 1.12058 1.15232 1.15780 1.18424 1.18901 1.19949 1.21549 1.27084 1.31495 1.36752 1.42436 1.45457 1.48654 1.51300 1.55761 1.69931 1.77386 5.08530 5.12012 5.17423 7.42552 22.25493 22.45059 22.49505 22.53422 22.53756 22.57949 22.59071 22.62935 22.64368 22.70180 22.76670 31.47653 31.48450 41.45722 41.45882 41.51383 41.53807 191.67138 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.982058 -0.244470 -0.540280 -0.535603 -0.299348 -0.293030 -0.685640 -0.357729 -0.358155 -0.304718 -0.304735 -0.070785 -0.395629 -0.285028 0.347380 -0.315086 0.200260 -0.531160 0.257965 0.216849 0.217779 0.257915 0.211259 0.223480 0.223716 0.211349 0.282103 0.280112 0.247784 0.314953 0.342826 0.229942 0.227544 0.246121 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O N N C C C C C C C C C C C 0.982058 -0.244470 -0.540280 -0.535603 -0.299348 -0.293030 -0.027862 0.117085 0.117539 0.130020 0.130330 -0.070785 -0.113526 -0.004916 0.347380 -0.067302 0.200260 0.172448 0.00000 2.32266201e+00 -2.01695782e+00 3.39301742e-01 2.31479366e+02 -1.15015686e+01 1.38021965e+02 4.08179902e+00 4.68734216e+00 1.74698015e+02 -8.2514 -5.0255 -0.0010 0.0011 0.0012 4.5609 25.7785 30.6077 42.6662 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7641 30.5099 42.4803 73.4583 112.7406 113.8257 146.9972 148.7792 192.3805 202.3733 211.8443 232.7753 233.7760 242.3241 271.8298 298.7789 332.7182 336.0362 379.5469 390.7016 399.4600 428.6455 436.5857 451.2807 459.7216 500.9648 501.9256 508.5083 542.2496 591.2298 606.5960 632.6268 731.0733 739.0432 792.9054 795.9276 803.0208 838.4984 849.1051 863.3039 865.1260 892.9028 914.4485 955.2059 987.0163 987.9488 1025.6165 1029.3487 1047.3670 1064.7626 1073.6682 1105.1929 1115.7385 1133.8118 1138.2337 1160.3611 1181.3127 1207.2410 1236.8182 1258.0500 1270.9016 1273.1955 1293.4619 1311.9855 1335.5217 1341.1722 1362.6573 1416.8941 1433.2280 1439.3753 1443.0179 1452.3305 1453.9204 1466.1862 1466.9316 1473.9679 1510.1930 1578.1494 1604.9289 1632.8726 2923.7412 2927.0279 2967.8455 2976.9696 2979.0035 3058.7217 3064.3155 3065.9755 3087.5108 3090.1435 3130.7673 3144.1291 3157.8019 3175.8525 3561.9655 3709.3193 4.2764 5.2911 3.2069 4.0688 6.4217 5.0654 6.2068 4.2234 4.0133 5.0270 4.7772 1.2909 3.9578 2.6479 3.9239 3.3382 4.4090 4.0888 5.6350 2.0288 1.4602 4.2425 8.1200 2.7764 3.0231 1.7205 2.1279 5.3908 4.2239 4.9647 6.4021 2.1134 4.6717 3.3260 4.1141 1.4686 11.0868 4.1099 1.5618 1.9997 3.2507 2.2585 1.3493 12.7855 3.1134 5.5754 1.8012 2.0656 4.8660 1.9336 1.7094 2.0997 1.2596 1.3879 3.7211 1.3990 1.0743 3.9004 1.4122 1.2776 1.2200 1.3016 2.6152 1.2426 1.2045 1.2580 1.2382 3.5980 2.5563 1.5939 1.0798 1.0933 1.0812 1.0934 1.0500 1.0679 3.5968 5.7937 1.9705 2.2246 1.0671 1.0657 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