Gaussian 09 GINC-KIMIK2019 CBGUSER 000099529 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.17169999999987 0 1 AuxInfo=1/0/N:11,14,13,9,12,16,10,17,15,8,7,4,3,6,5,2,1/CRV:2.3,6.3,8.3,9.3,14.1,15.1/rA:29SOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s3;s2s7;s9s10;s2s9;s4s12;s7;s5s7s8;s1s14;s6s8s16;s9;s10;s11;s11;s12;s13;s13;s3;s14;s8;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19410.inp" -scrdir="/scratch/" chk=000099529.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000099529 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 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 16 29 10 12 9 25 13 28 15 17 10 14 15 15 17 27 11 12 18 11 19 20 21 13 22 23 24 16 26 17 1.7261 1.3412 1.4347 1.4407 1.4259 0.9725 1.4183 0.9724 1.2328 1.2282 1.4336 1.3898 1.4118 1.4 1.389 1.0164 1.5112 1.5224 1.094 1.5201 1.0965 1.0968 1.0946 1.5232 1.0957 1.0922 1.0953 1.3372 1.0781 1.4865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 10 9 13 10 10 14 15 15 17 3 3 3 11 11 12 2 2 2 7 7 11 9 9 9 10 10 20 2 2 2 9 9 13 4 4 4 12 12 23 7 7 16 5 5 7 1 1 14 6 6 8 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 29 12 25 28 14 15 15 17 27 27 11 12 18 12 18 18 7 11 19 11 19 19 10 20 21 20 21 21 9 13 22 13 22 22 12 23 24 23 24 24 16 26 26 7 8 8 14 17 17 8 16 16 98.7625 109.2899 107.3916 107.1241 118.4725 121.1502 120.3773 127.1582 116.3466 116.4952 109.6902 109.8933 107.5383 103.085 113.3683 113.213 109.3277 107.3374 107.2657 112.8192 109.8004 110.1081 102.4947 109.6573 114.1715 111.0921 111.5132 107.8883 106.2576 107.9048 106.9386 112.8991 112.3334 110.156 108.8445 109.0375 107.9057 113.1695 109.8679 107.8821 124.0224 117.4545 118.5209 123.8373 121.0732 115.0894 123.1476 117.6947 119.1577 123.0166 122.7884 114.1949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 12 12 12 10 10 10 25 25 25 28 28 28 14 14 14 15 15 15 10 10 15 15 10 10 14 14 17 17 27 27 15 15 27 27 3 3 3 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 2 2 2 7 7 7 19 19 19 2 2 2 9 9 9 22 22 22 7 7 26 26 1 1 14 14 1 1 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 10 10 10 12 12 12 9 9 9 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 14 17 7 11 19 9 13 22 11 12 18 12 23 24 2 11 19 2 11 19 16 26 16 26 5 8 5 8 5 7 5 7 6 16 6 16 10 20 21 10 20 21 10 20 21 2 13 22 2 13 22 2 13 22 9 20 21 9 20 21 9 20 21 4 23 24 4 23 24 4 23 24 1 17 1 17 6 8 6 8 179.9911 -0.0082 -131.6637 -8.9773 109.3286 -12.7428 108.6003 -132.9143 63.6525 176.3094 -60.0517 179.0029 -57.11 59.8166 32.8916 -86.4612 150.3154 -147.1098 93.5374 -29.686 -179.9647 -0.5222 0.0367 179.4792 -0.012 179.9998 179.9865 -0.0016 179.9445 -0.067 0.0287 -179.9828 -179.8589 0.092 0.0568 -179.9923 83.6295 -158.2995 -37.112 -33.3848 84.6862 -154.1263 -156.1532 -38.0822 83.1053 -87.6629 154.2497 28.9457 29.2075 -88.8798 145.8162 152.0796 33.9923 -91.3118 26.8714 -90.1786 149.4297 147.3699 30.3199 -90.0718 -89.5778 153.3722 32.9805 62.411 -58.9858 -179.6355 179.5303 58.1335 -62.5162 -53.9957 -175.3925 63.9578 179.9921 -0.0086 0.5552 -179.4455 -0.1003 179.9486 179.9004 -0.0507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 174 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7645 LenP2D= 25214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.35D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00465 0.00581 0.00919 0.01314 0.01347 0.01435 0.01443 0.01565 0.01640 0.01759 0.01890 0.02133 0.02557 0.03097 0.03708 0.03818 0.04290 0.04605 0.05175 0.05321 0.05530 0.05811 0.06093 0.06148 0.06659 0.07099 0.07153 0.07744 0.08243 0.09037 0.11344 0.11776 0.13405 0.15096 0.15882 0.15990 0.16065 0.16146 0.16564 0.17274 0.18805 0.21227 0.21741 0.22419 0.23901 0.24372 0.25081 0.25164 0.25401 0.25842 0.26815 0.29443 0.29734 0.29958 0.30367 0.31883 0.33779 0.34042 0.34103 0.34166 0.34281 0.34322 0.34507 0.34878 0.35597 0.36512 0.38914 0.41778 0.42033 0.42802 0.43531 0.44278 0.44981 0.46584 0.48053 0.52872 0.53006 0.57052 0.87489 0.90441 RFO step: Lambda=-6.83570257D-08. 1 2 3 0.00119217 0.00000101 0.00000000 0.00000162 0.00000150 0.00000150 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 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 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 3.43448 2.63727 2.73616 2.81342 2.77275 1.87159 2.77098 1.87075 2.39237 2.40142 2.86246 2.64028 2.65713 2.65748 2.67519 1.93717 2.92964 2.91099 2.09805 2.94000 2.08210 2.08649 2.08078 2.90419 2.08043 2.10140 2.09916 2.60257 2.07026 2.77441 1.59685 1.91250 1.90970 1.91715 2.12165 2.01576 2.14505 2.22828 2.01780 2.03710 1.97236 1.85195 1.92694 1.80292 1.94522 1.95973 1.90288 1.87356 1.89940 1.95990 1.86087 1.96612 1.82030 1.93030 1.97320 1.92290 1.93939 1.87813 1.82055 1.95769 1.84019 1.96074 1.95029 1.92859 1.86808 1.93319 1.94303 1.93665 1.88727 1.89540 2.11861 2.00889 2.15567 2.14627 2.14917 1.98771 2.14238 2.04206 2.09868 2.11058 2.18503 1.98756 -3.13171 -0.00279 -1.96157 0.16562 2.29829 -0.47659 1.64991 -2.53333 0.99478 2.95838 -1.19710 3.05383 -1.11602 0.99484 0.12414 -1.94989 2.17203 -2.97747 1.23168 -0.92959 -3.13460 0.00151 -0.03599 3.10013 -0.02833 3.12137 -3.12935 0.02035 -3.12900 0.00447 0.01162 -3.13810 3.13184 -0.01310 -0.00877 3.12947 1.50954 -2.70679 -0.59941 -0.48385 1.58301 -2.59280 -2.59164 -0.52478 1.58260 -1.49301 2.66569 0.48651 0.58566 -1.53883 2.56517 2.68355 0.55906 -1.62012 0.20900 -1.86290 2.34036 2.30018 0.22828 -1.85164 -1.88159 2.32968 0.24977 0.93195 -1.17919 3.02702 2.97624 0.86510 -1.21188 -1.11588 3.05616 0.97919 -3.12920 0.02547 0.01834 -3.11017 0.00662 -3.13146 3.13587 -0.00221 -0.00005 -0.00002 -0.00007 -0.00002 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00019 -0.00017 -0.00038 -0.00001 -0.00019 -0.00006 -0.00005 -0.00002 -0.00004 -0.00007 0.00025 -0.00008 0.00004 -0.00003 0.00003 -0.00001 0.00013 -0.00006 0.00004 -0.00005 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00007 0.00009 0.00017 0.00008 0.00004 -0.00004 -0.00002 -0.00002 0.00006 0.00000 0.00009 -0.00009 0.00016 0.00009 0.00006 0.00012 -0.00018 -0.00024 -0.00010 0.00013 0.00017 -0.00001 -0.00011 -0.00006 0.00009 0.00010 -0.00015 0.00016 -0.00015 -0.00003 0.00016 -0.00017 0.00008 -0.00012 -0.00012 0.00018 0.00017 0.00000 -0.00013 -0.00005 0.00008 -0.00007 0.00002 0.00007 -0.00009 0.00002 0.00002 -0.00004 0.00001 0.00004 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0.00000 -0.00002 0.00005 -0.00003 0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00003 0.00003 -0.00011 0.00001 0.00007 0.00006 0.00000 -0.00005 -0.00008 0.00001 0.00000 0.00006 -0.00009 0.00004 -0.00001 0.00000 0.00003 -0.00004 -0.00002 -0.00001 -0.00005 0.00008 -0.00006 0.00010 0.00011 -0.00021 -0.00004 0.00008 0.00003 0.00000 -0.00004 -0.00002 0.00002 0.00001 -0.00005 0.00005 0.00000 -0.00003 0.00006 -0.00003 0.00001 -0.00010 0.00021 0.00022 0.00027 -0.00004 -0.00006 0.00001 0.00088 0.00094 0.00099 0.00060 0.00037 0.00062 -0.00016 -0.00025 -0.00017 -0.00015 -0.00024 -0.00016 -0.00008 -0.00028 -0.00009 -0.00029 0.00017 0.00008 0.00018 0.00009 -0.00003 0.00006 -0.00014 -0.00005 -0.00013 -0.00020 -0.00002 -0.00008 0.00035 0.00043 0.00041 0.00029 0.00037 0.00035 0.00031 0.00039 0.00038 -0.00020 -0.00016 -0.00023 -0.00015 -0.00011 -0.00018 -0.00026 -0.00022 -0.00029 -0.00031 -0.00040 -0.00042 -0.00021 -0.00030 -0.00032 -0.00035 -0.00044 -0.00046 0.00038 0.00041 0.00045 0.00038 0.00041 0.00046 0.00038 0.00041 0.00045 -0.00017 -0.00006 0.00005 0.00016 0.00023 0.00030 0.00012 0.00019 -0.00021 -0.00014 -0.00040 -0.00001 -0.00023 -0.00003 -0.00006 -0.00002 -0.00002 -0.00005 0.00037 -0.00008 -0.00001 -0.00001 0.00005 0.00000 0.00017 0.00003 0.00005 -0.00001 0.00002 -0.00005 0.00000 -0.00006 -0.00002 0.00002 0.00001 0.00002 0.00003 0.00006 0.00005 0.00006 0.00015 -0.00004 -0.00003 0.00003 0.00003 0.00003 0.00007 -0.00010 0.00018 0.00012 0.00009 0.00016 -0.00030 -0.00023 -0.00003 0.00020 0.00016 -0.00007 -0.00019 -0.00006 0.00010 0.00016 -0.00025 0.00020 -0.00017 -0.00003 0.00019 -0.00022 0.00006 -0.00013 -0.00016 0.00026 0.00011 0.00010 -0.00002 -0.00026 0.00004 0.00001 0.00005 0.00007 -0.00012 0.00000 0.00003 -0.00003 -0.00004 0.00009 -0.00005 -0.00002 0.00004 -0.00002 0.00032 0.00036 0.00047 0.00049 0.00063 0.00031 0.00015 0.00038 0.00150 0.00184 0.00168 0.00116 0.00098 0.00105 -0.00016 -0.00034 -0.00009 -0.00075 -0.00094 -0.00069 -0.00026 -0.00017 0.00038 0.00047 0.00026 -0.00007 -0.00034 -0.00068 0.00039 0.00073 -0.00026 0.00008 -0.00061 -0.00042 0.00005 0.00024 0.00161 0.00198 0.00188 0.00130 0.00167 0.00157 0.00163 0.00200 0.00191 -0.00135 -0.00113 -0.00125 -0.00102 -0.00080 -0.00092 -0.00139 -0.00118 -0.00130 -0.00110 -0.00144 -0.00143 -0.00105 -0.00139 -0.00138 -0.00140 -0.00174 -0.00172 -0.00004 -0.00008 0.00003 -0.00002 -0.00007 0.00004 -0.00014 -0.00018 -0.00007 0.00002 -0.00003 -0.00008 -0.00013 0.00019 -0.00001 0.00023 0.00004 3.43427 2.63713 2.73576 2.81341 2.77252 1.87156 2.77092 1.87073 2.39235 2.40136 2.86283 2.64020 2.65712 2.65747 2.67524 1.93717 2.92981 2.91102 2.09810 2.93999 2.08212 2.08644 2.08078 2.90413 2.08041 2.10142 2.09917 2.60259 2.07028 2.77448 1.59690 1.91256 1.90985 1.91710 2.12162 2.01578 2.14507 2.22830 2.01787 2.03701 1.97255 1.85207 1.92702 1.80307 1.94493 1.95950 1.90284 1.87376 1.89956 1.95984 1.86068 1.96606 1.82040 1.93046 1.97295 1.92310 1.93922 1.87810 1.82074 1.95748 1.84024 1.96060 1.95012 1.92885 1.86819 1.93330 1.94301 1.93640 1.88731 1.89541 2.11867 2.00896 2.15555 2.14627 2.14921 1.98768 2.14234 2.04215 2.09862 2.11056 2.18507 1.98755 -3.13139 -0.00243 -1.96110 0.16611 2.29892 -0.47628 1.65006 -2.53295 0.99628 2.96022 -1.19542 3.05500 -1.11504 0.99589 0.12398 -1.95023 2.17193 -2.97823 1.23074 -0.93027 -3.13486 0.00134 -0.03561 3.10059 -0.02807 3.12129 -3.12969 0.01967 -3.12861 0.00519 0.01136 -3.13802 3.13123 -0.01352 -0.00872 3.12971 1.51115 -2.70481 -0.59752 -0.48255 1.58467 -2.59123 -2.59000 -0.52278 1.58451 -1.49435 2.66455 0.48526 0.58464 -1.53964 2.56425 2.68215 0.55788 -1.62142 0.20790 -1.86435 2.33894 2.29913 0.22688 -1.85302 -1.88299 2.32795 0.24805 0.93191 -1.17927 3.02705 2.97621 0.86503 -1.21184 -1.11602 3.05598 0.97911 -3.12918 0.02544 0.01826 -3.11030 0.00681 -3.13146 3.13610 -0.00217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000013 0.005581 0.001192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.853799e-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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 16 29 10 12 9 25 13 28 15 17 10 14 15 15 17 27 11 12 18 11 19 20 21 13 22 23 24 16 26 17 1.8174 1.3956 1.4479 1.4888 1.4673 0.9904 1.4663 0.99 1.266 1.2708 1.5147 1.3972 1.4061 1.4063 1.4157 1.0251 1.5503 1.5404 1.1102 1.5558 1.1018 1.1041 1.1011 1.5368 1.1009 1.112 1.1108 1.3772 1.0955 1.4682 -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|-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 16 10 9 13 10 10 14 15 15 17 3 3 3 11 11 12 2 2 2 7 7 11 9 9 9 10 10 20 2 2 2 9 9 13 4 4 4 12 12 23 7 7 16 5 5 7 1 1 14 6 6 8 1 2 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 29 12 25 28 14 15 15 17 27 27 11 12 18 12 18 18 7 11 19 11 19 19 10 20 21 20 21 21 9 13 22 13 22 22 12 23 24 23 24 24 16 26 26 7 8 8 14 17 17 8 16 16 91.4926 109.578 109.4179 109.8444 121.5616 115.4943 122.9021 127.6709 115.6116 116.7175 113.008 106.109 110.4055 103.2996 111.4531 112.2844 109.0268 107.3471 108.8277 112.2942 106.62 112.6505 104.2956 110.5979 113.0561 110.174 111.1188 107.609 104.3097 112.1675 105.4349 112.3419 111.7433 110.4999 107.0331 110.7638 111.3273 110.9621 108.1324 108.5983 121.3877 115.1008 123.5107 122.9722 123.1386 113.8875 122.7492 117.0014 120.2454 120.9274 125.1932 113.8791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 12 12 12 10 10 10 25 25 25 28 28 28 14 14 14 15 15 15 10 10 15 15 10 10 14 14 17 17 27 27 15 15 27 27 3 3 3 12 12 12 18 18 18 3 3 3 11 11 11 18 18 18 2 2 2 7 7 7 19 19 19 2 2 2 9 9 9 22 22 22 7 7 26 26 1 1 14 1 1 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 10 10 10 12 12 12 9 9 9 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 14 17 7 11 19 9 13 22 11 12 18 12 23 24 2 11 19 2 11 19 16 26 16 26 5 8 5 8 5 7 5 7 6 16 6 16 10 20 21 10 20 21 10 20 21 2 13 22 2 13 22 2 13 22 9 20 21 9 20 21 9 20 21 4 23 24 4 23 24 4 23 24 1 17 1 17 6 8 6 -179.4337 -0.1601 -112.3896 9.4895 131.6826 -27.3066 94.5329 -145.149 56.9967 169.5024 -68.589 174.9718 -63.9433 57.0001 7.113 -111.7204 124.448 -170.5965 70.5701 -53.2615 -179.5994 0.0867 -2.062 177.6242 -1.6232 178.8413 -179.2986 1.1659 -179.2786 0.2561 0.6657 -179.7996 179.4411 -0.7508 -0.5027 179.3054 86.4904 -155.0875 -34.3436 -27.7227 90.6995 -148.5566 -148.4898 -30.0676 90.6763 -85.543 152.7327 27.8749 33.5556 -88.1687 146.9735 153.7559 32.0316 -92.8261 11.9749 -106.7366 134.093 131.7908 13.0792 -106.0912 -107.8074 133.4811 14.3107 53.3967 -67.5626 173.4354 170.5259 49.5666 -69.4354 -63.9354 175.1053 56.1033 -179.2899 1.4594 1.051 -178.1998 0.3794 -179.4192 179.6722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.17169999999987 AuxInfo=1/0/N:11,14,13,9,12,16,10,17,15,8,7,4,3,6,5,2,1/CRV:2.3,6.3,8.3,9.3,14.1,15.1/rA:29SOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s3;s2s7;s9s10;s2s9;s4s12;s7;s5s7s8;s1s14;s6s8s16;s9;s10;s11;s11;s12;s13;s13;s3;s14;s8;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.068058 0.000000 7.725157 3.061344 0.000000 4.942107 2.802398 4.772338 0.000000 5.812109 4.124489 5.149493 6.663505 0.000000 2.995164 6.097526 8.433748 7.163489 4.594990 0.000000 4.012470 2.339886 4.394487 4.451917 2.334749 4.070902 0.000000 3.997784 4.649344 6.580380 6.502311 2.293715 2.301507 2.372588 0.000000 6.517858 2.370915 1.425888 3.762600 4.883954 7.488164 3.602987 5.868762 0.000000 5.115059 1.434664 2.991228 4.017618 2.847071 5.503618 1.433642 3.710811 2.363978 0.000000 5.741276 2.380909 2.401856 4.329989 3.571388 6.250404 2.460972 4.522942 1.511196 1.520099 0.000000 5.810868 1.440660 2.414156 2.393177 5.188740 7.177295 3.437079 5.803548 1.522399 2.345065 2.375527 0.000000 5.154293 2.396838 3.730543 1.418321 6.037659 7.066109 3.934878 6.134019 2.538181 3.296146 3.176883 1.523177 0.000000 2.700281 2.675434 5.197317 3.845652 3.575936 3.563468 1.389792 2.709092 4.141914 2.426235 3.233815 3.630418 3.585677 0.000000 4.579802 3.605925 5.253752 5.851434 1.232764 3.610513 1.411779 1.399966 4.678501 2.478386 3.348643 4.738592 5.332348 2.430855 0.000000 1.726101 3.976235 6.512534 4.791771 4.086547 2.386522 2.408133 2.414866 5.437926 3.683781 4.437334 4.934365 4.702353 1.337160 2.853990 0.000000 2.752114 4.909261 7.211044 6.184017 3.597923 1.228180 2.842785 1.389028 6.289500 4.275445 5.060650 6.000484 5.998288 2.436095 2.497687 1.486504 0.000000 6.930326 3.306978 2.042076 4.029667 5.741161 8.083947 4.418722 6.603245 1.093979 3.332922 2.189056 2.197130 2.669052 4.785712 5.496217 6.011303 6.928013 0.000000 5.972384 2.048045 2.955256 4.834681 2.521968 5.989991 2.079125 3.964013 2.856745 1.096535 2.158514 2.981257 4.189640 3.291852 2.605092 4.442943 4.783982 3.906477 0.000000 5.153230 2.901335 3.319343 4.276928 3.947898 5.831946 2.561951 4.398159 2.145151 2.171060 1.096756 2.816333 3.076269 2.953369 3.479401 4.006409 4.713805 2.407748 3.040294 0.000000 6.513989 3.291204 2.571795 5.414308 3.326779 6.599477 2.987416 4.678016 2.199213 2.174679 1.094607 3.342114 4.241089 3.995176 3.451055 5.086146 5.443053 2.737330 2.370891 1.771595 0.000000 6.640572 2.048359 2.514380 2.607800 5.911638 8.064769 4.310220 6.665284 2.187668 3.139268 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0.06365 -0.03730 -0.29498 0.32784 0.04370 0.02838 -0.00665 -0.02326 -0.05026 -0.12832 0.09988 0.17468 0.67694 -0.41123 -0.24627 -0.55935 -0.05235 -0.10324 0.78968 -0.27942 -0.34203 0.74785 0.05604 0.16867 0.22091 0.08860 -1.11351 0.06311 -1.03874 -0.81204 -0.39605 -0.31872 0.25952 0.13134 0.10528 0.13381 -0.02069 0.00906 -0.01170 0.25104 -0.05942 -0.02751 0.23173 0.24961 0.09597 0.00408 -0.09880 0.03478 -0.04797 -0.05237 0.13771 0.01669 -0.01575 -0.03465 0.00072 -0.12034 0.39848 -0.30134 0.01363 -0.03791 -0.01399 -0.01462 -0.01095 0.00745 0.00064 0.00467 -0.01387 -0.02060 -0.00810 0.00198 0.00096 -0.00405 0.01759 -0.00756 -0.06173 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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 0.74096 1.22748 0.97602 1.00908 1.06615 0.89562 1.79452 1.79447 1.81081 0.21029 0.21158 0.20942 0.66957 0.65170 0.85478 0.44613 0.45190 0.97274 1.13232 0.85935 0.94369 0.91041 1.07995 1.15510 1.20827 0.25496 0.31047 0.37682 1.13228 0.85949 0.94294 0.90791 1.26212 1.03676 1.16866 0.45686 0.24525 0.39566 1.13230 0.85950 0.94435 0.90672 1.35089 0.98926 1.12328 0.50872 0.19759 0.39865 1.13246 0.85924 0.97018 0.84419 1.28973 1.05085 1.06521 0.42297 0.21954 0.38466 1.13245 0.85923 0.96997 0.84804 1.07850 1.28597 1.04072 0.21581 0.43041 0.37620 1.15911 0.83106 0.82768 0.67025 0.98111 0.97908 1.16581 0.07724 0.03276 0.41797 1.15915 0.83107 0.83303 0.70925 0.98478 1.00111 1.15486 0.13529 0.12281 0.45531 1.17435 0.81408 0.74483 0.54601 0.86346 0.82183 0.90544 0.10555 0.00543 0.18934 1.17436 0.81406 0.75358 0.52667 0.78016 0.87980 0.91389 -0.01591 0.08910 0.12528 1.17421 0.81412 0.72987 0.60847 0.88039 0.93999 0.89107 0.06406 0.35802 0.12438 1.17438 0.81395 0.75151 0.52660 0.81436 0.89495 0.87524 0.07495 -0.00632 0.12567 1.17431 0.81418 0.74584 0.60449 0.95841 0.83696 0.83452 0.23852 0.09037 0.11159 1.17424 0.81407 0.75976 0.38328 0.98386 0.85282 0.80655 -0.00729 0.03179 0.18581 1.17436 0.81442 0.78993 0.10537 0.85049 0.87592 0.81055 0.15737 0.07147 0.14981 1.17417 0.81401 0.73057 0.68968 0.93706 0.87443 0.87021 0.03915 -0.01999 0.28520 1.17443 0.81403 0.79108 0.16222 0.89895 0.86726 0.76533 0.09506 0.09436 0.14946 0.52397 0.24047 0.51524 0.19009 0.51487 0.24340 0.51259 0.20266 0.51308 0.19782 0.52640 0.27378 0.52203 0.26672 0.49758 0.15655 0.51454 0.18649 0.48409 0.15110 0.49839 0.14972 0.49946 0.32854 3.5880 -0.7752 5.1263 6.3051 -111.3794 -105.1204 -108.2462 -2.1560 13.7728 -0.7255 -3.1307 3.1282 0.0025 -2.1560 13.7728 -0.7255 92.4031 17.3795 -12.4151 37.5492 32.7849 27.0271 17.8022 35.3264 21.9151 2.0047 -4377.7739 -1815.8124 -284.1606 -190.8001 139.1944 -141.4801 23.2250 17.7214 23.1300 -805.1869 -699.3937 -377.4204 20.5367 53.2346 -37.9756 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.17169999999987 AuxInfo=1/0/N:11,14,13,9,12,16,10,17,15,8,7,4,3,6,5,2,1/CRV:2.3,6.3,8.3,9.3,14.1,15.1/rA:29SOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s3;s2s7;s9s10;s2s9;s4s12;s7;s5s7s8;s1s14;s6s8s16;s9;s10;s11;s11;s12;s13;s13;s3;s14;s8;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.263372 0.000000 8.045863 3.018917 0.000000 4.460606 2.820054 4.800473 0.000000 5.961606 4.179580 5.271073 6.222685 0.000000 3.080954 6.292412 8.687538 6.599953 4.688349 0.000000 4.115982 2.412663 4.629285 4.001649 2.348910 4.114797 0.000000 4.087317 4.762009 6.768937 5.927740 2.350921 2.338399 2.357146 0.000000 6.864021 2.392305 1.467278 3.801145 4.599039 7.537619 3.652901 5.762270 0.000000 5.349425 1.447914 3.183936 3.870981 2.764172 5.628132 1.514747 3.733899 2.452551 0.000000 6.272253 2.420785 2.516848 4.309951 3.074415 6.379866 2.550085 4.406438 1.550299 1.555780 0.000000 5.918168 1.488799 2.404185 2.415000 5.037525 7.149264 3.391915 5.687986 1.540429 2.399510 2.423859 0.000000 5.191359 2.510974 3.738945 1.466342 5.591363 6.760648 3.682056 5.707423 2.556287 3.273483 3.211915 1.536830 0.000000 2.812110 2.728528 5.416008 3.296336 3.625081 3.652640 1.397175 2.736942 4.325506 2.542054 3.578011 3.608397 3.440970 0.000000 4.695666 3.691980 5.440431 5.358332 1.265986 3.664459 1.406091 1.406278 4.544564 2.470838 3.132479 4.626648 4.933590 2.462418 0.000000 1.817450 4.102057 6.753383 4.223572 4.144558 2.433287 2.419341 2.417076 5.602953 3.812525 4.745384 4.926066 4.523904 1.377223 2.878581 0.000000 2.807399 5.042762 7.429095 5.575013 3.679286 1.270774 2.845602 1.415652 6.306061 4.359771 5.159117 5.925524 5.650582 2.467628 2.532773 1.468157 0.000000 7.277936 3.349802 2.126382 4.084604 5.239965 7.972278 4.370348 6.303876 1.110242 3.387464 2.212485 2.214187 2.660875 4.939249 5.183300 6.112902 6.797298 0.000000 5.999472 2.083291 3.425100 4.787750 2.618956 6.007014 2.112613 3.972482 3.131838 1.101799 2.225912 3.209618 4.288210 3.242465 2.655586 4.408584 4.773107 4.151261 0.000000 5.894180 3.068847 3.425708 4.343285 3.065410 5.857093 2.552412 4.029374 2.197021 2.196441 1.104121 2.934568 3.193919 3.433411 2.968016 4.397978 4.712169 2.405305 3.021923 0.000000 7.148445 3.259627 2.668160 5.391854 2.887174 6.884057 3.194332 4.719791 2.225514 2.206202 1.101101 3.364786 4.282936 4.418105 3.381281 5.510512 5.699983 2.796336 2.390441 1.779630 0.000000 6.621091 2.073882 2.456047 2.700001 5.961825 8.083182 4.329664 6.667757 2.200323 3.240761 3.349853 1.100918 2.181493 4.462525 5.591451 5.781791 6.864076 2.796090 3.838412 3.979474 4.150274 0.000000 4.738365 2.849276 4.145644 2.131401 4.996567 5.980010 3.206423 4.954360 2.746036 3.133642 2.922691 2.195720 1.112011 3.003046 4.294863 3.934533 4.910303 2.731974 4.229897 2.546859 3.994613 3.107865 0.000000 6.091665 3.447001 3.915363 2.137500 6.478440 7.718154 4.722452 6.694933 2.859951 4.203985 3.840140 2.158324 1.110826 4.524626 5.909484 5.544280 6.646745 2.582099 5.190378 3.781724 4.829682 2.471393 1.805111 0.000000 8.681587 3.778128 0.990405 5.676663 5.229331 9.026996 5.025397 6.977238 2.024859 3.610480 2.688623 3.275239 4.521237 5.980413 5.613973 7.271800 7.786397 2.452330 3.713904 3.553128 2.446449 3.438755 4.764510 4.663203 0.000000 3.028440 2.250664 5.095077 2.312715 4.457475 4.598881 2.109723 3.828662 4.053608 2.671497 3.706409 2.999845 2.750290 1.095533 3.407734 2.182412 3.487955 4.672575 3.450329 3.710976 4.670193 3.702445 2.630574 3.838541 5.803813 0.000000 4.890985 5.672618 7.467147 6.935463 2.545118 2.535671 3.276395 1.025109 6.514768 4.532203 5.070143 6.588779 6.648946 3.761951 2.067552 3.347262 2.088016 7.022883 4.638643 4.663523 5.205719 7.579669 5.852244 7.604111 7.568072 4.853023 0.000000 4.311202 3.762048 5.643885 0.989958 6.845695 6.672669 4.618109 6.298439 4.557910 4.691734 5.034122 3.290349 2.028726 3.739973 5.903607 4.406346 5.773139 4.663560 5.656322 4.890100 6.132814 3.584385 2.433681 2.399262 6.490642 2.846177 7.293330 0.000000 1.395586 6.306674 9.013077 5.768918 6.134450 2.188868 4.724035 3.937309 7.805046 6.131757 7.002902 7.030656 6.344280 3.643309 4.912756 2.320111 2.521865 8.197997 6.693336 6.521646 7.765563 7.818774 5.738242 7.243103 9.554782 4.159618 4.502680 5.611929 0.000000 0.6600526 0.2909472 0.2130380 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7652 LenP2D= 25194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.52D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1232.35170145186 -1232.06430992192 0.287391529940 -1232.59695985166 -0.532649929739 -1232.66328117707 -0.066321325402 -1232.71517888720 -0.051897710130 -1232.72192164245 -0.006742755259 -1232.72291938300 -0.000997740542 -1232.72302045078 -0.000101067787 -1232.72303286319 -0.000012412403 -1232.72303466084 -0.000001797649 -1232.72309874504 -0.000064084204 -1232.72309876416 -0.000000019121 -1232.72309882865 -0.000000064489 -1232.72309904967 -0.000000221019 -1232.72309907753 -0.000000027861 -1232.72309907884 -0.000000001307 -1232.72309907895 -0.000000000118 -1232.72309907897 -0.000000000015 -1232.72309908 18 1.229452751203e+03 -5.726925345320e+03 1.851884131185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41160836e+00 -3.05003219e-01 2.01685970e+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 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.014566468 -0.049639302 0.004148084 -0.009883137 -0.001626539 -0.019635591 0.016742006 0.006005098 -0.027020039 -0.004837359 -0.006905548 -0.028589713 0.014043720 0.040584197 -0.004194688 -0.056735167 -0.007706091 0.005392107 -0.035583993 -0.008564993 -0.001017440 0.004247260 -0.002822655 0.000417770 0.005116439 -0.004044255 0.013047185 0.009915267 0.024923858 -0.008180961 -0.006102998 -0.001661546 0.016087124 0.008214839 -0.014653785 0.002914775 0.016439477 0.003089025 0.012720866 0.022776205 -0.002293359 0.001924732 0.001397935 -0.022056499 -0.000626258 -0.031979486 0.035725301 -0.000229768 0.045081570 -0.011269258 -0.003138971 -0.000084684 -0.009842015 0.009471073 -0.005932860 0.006704347 -0.001127175 -0.005545076 -0.002911785 0.003162117 0.001074192 0.004258796 0.001592800 0.006013745 -0.000746707 -0.000601621 -0.008037139 0.009215050 0.011128388 0.010810165 0.003955245 0.010131320 0.004123322 0.014272886 0.006455030 0.010049741 -0.000613903 -0.004649739 -0.002857710 0.007134335 -0.000756155 -0.003032227 -0.017199070 0.000624506 -0.020000516 0.008689172 0.000550244 0.056735167 0.015638240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1232.75367874412 -1232.75368965324 -0.000010909118 -1232.75368878616 0.000000867082 -1232.75368992236 -0.000001136202 -1232.75368999159 -0.000000069231 -1232.75369000596 -0.000000014370 -1232.75369000766 -0.000000001703 -1232.75369000780 -0.000000000139 -1232.75369000781 -0.000000000006 -1232.75369001 9 1.228044995626e+03 -5.700606561917e+03 1.839772706668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.094889 -18.794326 -18.786792 -18.783768 -18.759878 -18.759485 -14.079501 -14.066937 -10.055611 -10.030336 -10.016876 -9.987539 -9.977272 -9.975809 -9.969190 -9.955583 -9.933014 -7.697272 -5.720234 -5.715535 -5.706115 -1.001928 -0.984567 -0.966674 -0.953233 -0.949500 -0.903588 -0.863446 -0.763975 -0.743452 -0.721220 -0.676341 -0.648256 -0.633012 -0.606293 -0.571866 -0.554578 -0.524416 -0.505890 -0.495262 -0.483926 -0.478655 -0.466497 -0.448673 -0.428499 -0.422439 -0.412705 -0.399891 -0.395576 -0.388901 -0.381146 -0.369991 -0.362867 -0.355964 -0.351076 -0.327627 -0.316116 -0.312083 -0.305575 -0.293798 -0.260764 -0.256325 -0.252837 -0.248564 -0.245065 -0.242106 -0.228741 -0.189547 -0.082938 -0.045965 -0.004798 0.006852 0.020321 0.025518 0.039954 0.045026 0.054646 0.069429 0.072924 0.082978 0.085751 0.100227 0.104837 0.115788 0.121148 0.132337 0.134093 0.146377 0.150256 0.172852 0.180804 0.187060 0.197193 0.203354 0.215872 0.222924 0.227184 0.241924 0.257324 0.265486 0.275664 0.278317 0.294041 0.298760 0.300168 0.308149 0.331128 0.337432 0.338112 0.345369 0.356039 0.360124 0.375130 0.384076 0.398425 0.404391 0.411268 0.414016 0.434392 0.436539 0.447589 0.463844 0.468122 0.481095 0.495612 0.507498 0.520208 0.534940 0.540757 0.552635 0.567476 0.600263 0.604959 0.631858 0.635232 0.657361 0.680014 0.706661 0.719271 0.753213 0.763119 0.771214 0.774807 0.793787 0.804888 0.804951 0.818659 0.824601 0.833731 0.862511 0.867527 0.882243 0.901434 0.910293 0.935642 0.949685 0.973203 0.981804 0.997152 1.016750 1.029805 1.038195 1.049402 1.096967 1.102979 1.125297 1.127521 1.144184 1.188299 1.194706 1.215136 1.270463 1.320984 1.372684 1.452627 1.516732 1.658439 1.675031 1.681972 1.730117 1.790704 5.091475 5.131790 5.167083 7.415123 22.294568 22.380089 22.417633 22.496389 22.525461 22.542747 22.595226 22.625905 22.705570 31.440343 31.473876 41.457269 41.505664 41.530699 41.543005 41.550216 191.664893 121.095985 29.116701 29.118897 29.117991 29.117676 29.117556 22.044376 22.043664 15.958527 15.957059 15.960388 15.959666 15.957666 15.959106 15.954694 15.953931 15.955481 18.390785 17.451845 17.457815 17.472646 2.184640 2.336852 2.548093 2.550570 2.588974 2.298227 2.197247 1.842434 1.732895 1.704104 2.076242 1.764151 1.729901 1.797260 1.715097 1.596444 1.597110 1.525725 1.626619 1.449505 1.317392 1.553234 1.317727 1.309895 1.638415 1.639661 1.679358 1.679406 1.563562 2.175939 1.726374 2.037689 1.532586 1.441180 1.608359 1.930739 1.968310 2.177616 2.180255 1.915505 2.165421 2.342901 2.229147 2.149720 2.341632 2.453171 1.922755 1.908462 2.222371 1.865500 1.832666 1.458655 1.900577 1.946751 1.823160 2.066773 1.664488 1.749660 1.449602 1.769135 1.559257 1.866553 1.909728 1.551864 1.666929 1.668099 2.659017 2.013604 1.735208 1.678098 1.834351 1.665393 1.440637 1.834300 1.627149 1.352119 2.030519 1.732097 1.464197 1.543927 1.887546 2.404439 2.076248 1.891045 1.742595 1.586731 2.411678 1.703264 2.122851 2.204666 2.082307 1.641729 1.679154 2.031916 2.547318 2.447638 1.902017 2.024513 2.307089 2.288234 1.803834 2.425804 2.039993 3.208717 2.449544 2.706563 2.298222 2.186839 2.433677 2.355465 2.157067 2.064177 2.491395 2.441217 2.413041 2.417310 2.559655 2.652342 2.756901 2.628503 2.672132 2.777786 2.714293 2.837113 2.740976 2.795550 2.795777 2.754012 3.171176 2.834349 2.839331 2.871183 2.807490 2.780064 2.840213 2.816667 2.929093 2.937262 2.745103 2.873821 2.662297 2.916052 2.706377 2.811599 2.785465 2.973274 3.051102 2.808109 2.941442 3.268458 3.079473 3.067949 3.686804 3.343233 3.641120 4.709018 5.116234 5.195470 4.926739 5.224492 13.842721 13.890464 13.873832 29.754185 57.402365 57.401332 57.411823 57.403436 57.394015 57.400272 57.392825 57.373247 57.400117 80.074747 80.075051 105.851433 105.847939 105.844046 105.843099 105.843495 495.218787 1.228044995626D+03 PT3388.100S 2017-06-27T17:09:52.000+02:00 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 S O O O O O N N C C C C C C C C C H H H H H H H H H H H H 0.006802 -0.231340 -0.407938 -0.411268 -0.239022 -0.237300 -0.142063 -0.386678 -0.170306 -0.040979 -0.584597 -0.045282 -0.409214 0.015108 0.200318 -0.394497 0.187819 0.235564 0.294669 0.241730 0.284758 0.289093 0.199819 0.211248 0.345875 0.298974 0.364813 0.351888 0.172004 0.00000 -18.75949 -14.07950 -14.06694 -10.05561 -10.03034 -10.01688 -9.98754 -9.97727 -9.97581 -9.96919 -9.95558 -9.93301 -7.69727 -5.72023 -5.71553 -5.70612 -1.00193 -0.98457 -0.96667 -0.95323 -0.94950 -0.90359 -0.86345 -0.76397 -0.74345 -0.72122 -0.67634 -0.64826 -0.63301 -0.60629 -0.57187 -0.55458 -0.52442 -0.50589 -0.49526 -0.48393 -0.47865 -0.46650 -0.44867 -0.42850 -0.42244 -0.41271 -0.39989 -0.39558 -0.38890 -0.38115 -0.36999 -0.36287 -0.35596 -0.35108 -0.32763 -0.31612 -0.31208 -0.30557 -0.29380 -0.26076 -0.25633 -0.25284 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22.38009 22.41763 22.49639 22.52546 22.54275 22.59523 22.62590 22.70557 31.44034 31.47388 41.45727 41.50566 41.53070 41.54300 41.55022 191.66489 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.09489 -18.79433 -18.78679 -18.78377 -18.75988 -18.75949 -14.07950 -14.06694 -10.05561 -10.03034 -10.01688 -9.98754 -9.97727 -9.97581 -9.96919 -9.95558 -9.93301 -7.69727 -5.72023 -5.71553 -5.70612 -1.00193 -0.98457 -0.96667 -0.95323 -0.94950 -0.90359 -0.86345 -0.76397 -0.74345 -0.72122 -0.67634 -0.64826 -0.63301 -0.60629 -0.57187 -0.55458 -0.52442 -0.50589 -0.49526 -0.48393 -0.47865 -0.46650 -0.44867 -0.42850 -0.42244 -0.41271 -0.39989 -0.39558 -0.38890 -0.38115 -0.36999 -0.36287 -0.35596 -0.35108 -0.32763 -0.31612 -0.31208 -0.30557 -0.29380 -0.26076 -0.25633 -0.25284 -0.24856 -0.24507 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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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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 0.74102 1.22739 0.97721 1.00855 1.07184 0.91639 1.79393 1.79277 1.81001 0.21080 0.21205 0.20973 0.65344 0.62567 0.84126 0.48519 0.48803 0.96327 1.13241 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0.79557 0.01160 0.04509 0.18527 1.17441 0.81443 0.79011 0.13073 0.84180 0.86566 0.80917 0.14327 0.05813 0.16200 1.17428 0.81409 0.72683 0.69241 0.91062 0.84810 0.86210 0.02458 -0.00310 0.27575 1.17450 0.81407 0.79002 0.19228 0.88056 0.84513 0.77346 0.08240 0.08479 0.15601 0.51539 0.26888 0.51399 0.19852 0.50991 0.25131 0.50862 0.20624 0.51065 0.19950 0.51564 0.27388 0.51279 0.26820 0.48810 0.17032 0.49529 0.15677 0.48072 0.15562 0.48607 0.15516 0.47386 0.35415 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 S O O O O O N N C C C C C C C C C H H H H H H H H H H H H -0.028570 -0.252997 -0.427801 -0.443194 -0.270196 -0.265425 -0.186955 -0.390507 -0.128411 -0.000315 -0.546625 -0.046345 -0.377176 -0.057287 0.210284 -0.325664 0.206776 0.215726 0.287486 0.238785 0.285147 0.289850 0.210477 0.219009 0.341577 0.347940 0.363653 0.358768 0.171988 0.00000 1.67249112e+00 -6.15685142e-02 1.63790472e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2510 -0.1565 4.1631 5.9521 -115.2309 -104.4036 -108.2464 -1.5107 13.0122 -4.1422 -5.9373 4.8901 1.0473 -1.5107 13.0122 -4.1422 93.3616 51.3149 0.1586 46.2458 54.2040 25.9840 17.1997 37.7731 14.3723 -1.7485 -4418.0777 -1880.8638 -307.9991 -315.6433 136.5586 -244.4955 -143.4223 -11.2221 -99.2178 -807.3225 -723.4160 -386.2236 8.5373 31.3741 -114.4668 0 -1232.75369 8.214E-9 2.657E-5 -4.4142435,3.6356329,0.7786105,-1.1231756,9.6742718,-3.0795985 C01 [X(C9H12N2O5S1)] 1.6724911 -0.0615685 1.6379047 @ 0.000005947 0.000038902 0.000006853 -0.000055006 0.000015126 0.000039984 -0.000050746 -0.000000587 0.000027034 0.000025553 0.000007981 0.000010021 -0.000009530 -0.000005485 -0.000015681 0.000028658 0.000000951 0.000006278 -0.000062355 -0.000008689 -0.000020745 0.000008375 0.000009263 -0.000025480 0.000064410 0.000031715 -0.000046071 0.000119382 -0.000046303 -0.000038322 -0.000045565 0.000004851 0.000019504 0.000004930 -0.000006413 0.000001749 -0.000021261 -0.000019796 -0.000021842 0.000016487 0.000012643 0.000002658 0.000011391 -0.000008639 0.000050358 -0.000011162 -0.000073212 -0.000004981 -0.000048516 -0.000004500 -0.000018930 -0.000019423 0.000000912 0.000017108 -0.000008077 0.000008605 0.000000627 0.000003718 0.000014096 0.000001706 0.000000043 0.000001011 -0.000005730 0.000003951 0.000024804 0.000005512 0.000000537 0.000021081 0.000001229 0.000006908 0.000004890 0.000004640 0.000014765 -0.000008249 0.000009276 0.000005755 -0.000007660 0.000005764 -0.000005928 -0.000010858 -0.000003884 -0.000007040 0.000013167 0.000004761 0.000023799 -0.000009606 -0.000013393 248.17169999999987 AuxInfo=1/0/N:11,14,13,9,12,16,10,17,15,8,7,4,3,6,5,2,1/CRV:2.3,6.3,8.3,9.3,14.1,15.1/rA:29SOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s3;s2s7;s9s10;s2s9;s4s12;s7;s5s7s8;s1s14;s6s8s16;s9;s10;s11;s11;s12;s13;s13;s3;s14;s8;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000099529 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H12N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.17169999999987 0 1 AuxInfo=1/0/N:11,14,13,9,12,16,10,17,15,8,7,4,3,6,5,2,1/CRV:2.3,6.3,8.3,9.3,14.1,15.1/rA:29SOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s3;s2s7;s9s10;s2s9;s4s12;s7;s5s7s8;s1s14;s6s8s16;s9;s10;s11;s11;s12;s13;s13;s3;s14;s8;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22230.inp" -scrdir="/scratch/" chk=000099529-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 000099529 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 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000307 0.000075 0.027431 0.009182 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.018347e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1400.0350922555 202 468 202 68 68 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 29 29 29 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 0 248.17169999999987 AuxInfo=1/0/N:11,14,13,9,12,16,10,17,15,8,7,4,3,6,5,2,1/CRV:2.3,6.3,8.3,9.3,14.1,15.1/rA:29SOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s3;s2s7;s9s10;s2s9;s4s12;s7;s5s7s8;s1s14;s6s8s16;s9;s10;s11;s11;s12;s13;s13;s3;s14;s8;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.263372 0.000000 8.045864 3.018918 0.000000 4.460606 2.820055 4.800474 0.000000 5.961606 4.179580 5.271073 6.222686 0.000000 3.080954 6.292412 8.687538 6.599952 4.688349 0.000000 4.115983 2.412663 4.629285 4.001649 2.348910 4.114797 0.000000 4.087318 4.762008 6.768937 5.927740 2.350921 2.338399 2.357146 0.000000 6.864021 2.392306 1.467278 3.801146 4.599039 7.537619 3.652901 5.762270 0.000000 5.349425 1.447914 3.183936 3.870981 2.764172 5.628132 1.514747 3.733899 2.452550 0.000000 6.272254 2.420785 2.516848 4.309951 3.074415 6.379866 2.550086 4.406438 1.550299 1.555780 0.000000 5.918168 1.488800 2.404185 2.415000 5.037525 7.149264 3.391915 5.687986 1.540430 2.399511 2.423859 0.000000 5.191359 2.510974 3.738946 1.466342 5.591363 6.760647 3.682057 5.707423 2.556288 3.273484 3.211915 1.536830 0.000000 2.812110 2.728528 5.416008 3.296335 3.625082 3.652640 1.397176 2.736942 4.325506 2.542054 3.578011 3.608396 3.440969 0.000000 4.695666 3.691980 5.440431 5.358332 1.265987 3.664459 1.406091 1.406277 4.544564 2.470838 3.132480 4.626649 4.933590 2.462418 0.000000 1.817450 4.102056 6.753383 4.223572 4.144558 2.433287 2.419341 2.417076 5.602953 3.812525 4.745384 4.926065 4.523904 1.377223 2.878580 0.000000 2.807399 5.042761 7.429096 5.575012 3.679287 1.270774 2.845601 1.415652 6.306061 4.359772 5.159117 5.925523 5.650582 2.467628 2.532773 1.468157 0.000000 7.277936 3.349802 2.126382 4.084604 5.239965 7.972278 4.370348 6.303876 1.110242 3.387464 2.212485 2.214187 2.660875 4.939249 5.183299 6.112902 6.797298 0.000000 5.999473 2.083291 3.425100 4.787750 2.618956 6.007013 2.112613 3.972481 3.131838 1.101799 2.225913 3.209619 4.288211 3.242465 2.655586 4.408584 4.773107 4.151261 0.000000 5.894181 3.068846 3.425707 4.343285 3.065411 5.857094 2.552412 4.029374 2.197020 2.196441 1.104121 2.934568 3.193919 3.433411 2.968017 4.397978 4.712169 2.405305 3.021923 0.000000 7.148445 3.259627 2.668160 5.391855 2.887174 6.884057 3.194332 4.719791 2.225514 2.206201 1.101101 3.364787 4.282937 4.418105 3.381281 5.510512 5.699983 2.796336 2.390441 1.779630 0.000000 6.621091 2.073882 2.456048 2.700001 5.961825 8.083182 4.329664 6.667757 2.200323 3.240761 3.349853 1.100918 2.181493 4.462524 5.591452 5.781791 6.864075 2.796090 3.838412 3.979473 4.150274 0.000000 4.738366 2.849277 4.145645 2.131401 4.996567 5.980010 3.206423 4.954360 2.746037 3.133643 2.922691 2.195720 1.112011 3.003046 4.294863 3.934533 4.910303 2.731974 4.229897 2.546858 3.994613 3.107865 0.000000 6.091666 3.447001 3.915363 2.137500 6.478440 7.718154 4.722453 6.694934 2.859951 4.203985 3.840141 2.158324 1.110827 4.524626 5.909485 5.544280 6.646746 2.582100 5.190378 3.781724 4.829683 2.471392 1.805112 0.000000 8.681588 3.778129 0.990405 5.676664 5.229332 9.026996 5.025397 6.977238 2.024859 3.610481 2.688623 3.275240 4.521238 5.980414 5.613974 7.271800 7.786397 2.452331 3.713905 3.553129 2.446450 3.438756 4.764511 4.663203 0.000000 3.028441 2.250664 5.095077 2.312714 4.457475 4.598881 2.109723 3.828662 4.053608 2.671497 3.706409 2.999845 2.750290 1.095532 3.407733 2.182412 3.487955 4.672575 3.450330 3.710975 4.670193 3.702445 2.630574 3.838541 5.803813 0.000000 4.890986 5.672618 7.467148 6.935463 2.545118 2.535671 3.276395 1.025109 6.514768 4.532204 5.070144 6.588780 6.648946 3.761952 2.067552 3.347263 2.088017 7.022883 4.638643 4.663524 5.205719 7.579669 5.852244 7.604112 7.568073 4.853024 0.000000 4.311203 3.762049 5.643885 0.989957 6.845696 6.672669 4.618109 6.298439 4.557911 4.691734 5.034122 3.290349 2.028726 3.739973 5.903607 4.406347 5.773139 4.663559 5.656323 4.890100 6.132814 3.584384 2.433682 2.399262 6.490643 2.846177 7.293330 0.000000 1.395586 6.306674 9.013077 5.768918 6.134450 2.188868 4.724036 3.937310 7.805046 6.131757 7.002902 7.030656 6.344280 3.643309 4.912755 2.320111 2.521865 8.197997 6.693337 6.521646 7.765563 7.818774 5.738243 7.243103 9.554783 4.159619 4.502681 5.611929 0.000000 C9H12N2O5S 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 0 248.17169999999987 AuxInfo=1/0/N:11,14,13,9,12,16,10,17,15,8,7,4,3,6,5,2,1/CRV:2.3,6.3,8.3,9.3,14.1,15.1/rA:29SOOOO1O1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s3;s2s7;s9s10;s2s9;s4s12;s7;s5s7s8;s1s14;s6s8s16;s9;s10;s11;s11;s12;s13;s13;s3;s14;s8;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6600525 0.2909472 0.2130379 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= 8515 NPrTT= 43170 LenC2= 7652 LenP2D= 25194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.52D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1232.39345888596 -1231.97477198684 0.418686899126 -1232.61905416427 -0.644282177429 -1232.67127414886 -0.052219984595 -1232.74323968585 -0.071965536992 -1232.75136562653 -0.008125940680 -1232.75346245757 -0.002096831042 -1232.75364822672 -0.000185769144 -1232.75366773483 -0.000019508111 -1232.75367017083 -0.000002436002 -1232.75371798791 -0.000047817074 -1232.75371719669 0.000000791219 -1232.75371823784 -0.000001041153 -1232.75371841022 -0.000000172375 -1232.75371848363 -0.000000073419 -1232.75371848764 -0.000000004005 -1232.75371848780 -0.000000000160 -1232.75371848784 -0.000000000036 -1232.75371848783 0.000000000004 -1232.75371849 19 1.228044780894e+03 -5.700606108198e+03 1.839772516560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388087. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.01D-14 1.11D-09 XBig12= 4.43D+02 1.53D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.01D-14 1.11D-09 XBig12= 2.64D+02 2.96D+00. 87 vectors produced by pass 2 Test12= 1.01D-14 1.11D-09 XBig12= 5.86D-01 9.92D-02. 87 vectors produced by pass 3 Test12= 1.01D-14 1.11D-09 XBig12= 6.82D-04 2.82D-03. 74 vectors produced by pass 4 Test12= 1.01D-14 1.11D-09 XBig12= 2.96D-07 4.97D-05. 10 vectors produced by pass 5 Test12= 1.01D-14 1.11D-09 XBig12= 1.46D-11 2.81D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.11D-09 XBig12= 1.89D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 434 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.636 20.716 159.809 7.433 -2.465 82.432 367.694 54.142 301.515 35.708 -11.036 143.468 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1870.900S 2017-06-28T05:46:39.000+02:00 -88.09489 -18.79435 -18.78679 -18.78377 -18.75988 -18.75950 -14.07949 -14.06694 -10.05561 -10.03033 -10.01688 -9.98754 -9.97728 -9.97581 -9.96919 -9.95558 -9.93302 -7.69727 -5.72023 -5.71553 -5.70611 -1.00193 -0.98457 -0.96668 -0.95323 -0.94950 -0.90359 -0.86345 -0.76398 -0.74345 -0.72122 -0.67634 -0.64826 -0.63301 -0.60629 -0.57187 -0.55458 -0.52442 -0.50589 -0.49527 -0.48393 -0.47866 -0.46650 -0.44867 -0.42850 -0.42244 -0.41271 -0.39989 -0.39558 -0.38890 -0.38115 -0.36999 -0.36287 -0.35596 -0.35107 -0.32763 -0.31612 -0.31208 -0.30557 -0.29380 -0.26076 -0.25633 -0.25285 -0.24857 -0.24507 -0.24211 -0.22875 -0.18955 -0.08294 -0.04596 -0.00479 0.00685 0.02031 0.02552 0.03995 0.04503 0.05464 0.06942 0.07291 0.08298 0.08574 0.10023 0.10485 0.11579 0.12114 0.13233 0.13409 0.14637 0.15025 0.17286 0.18081 0.18706 0.19719 0.20336 0.21587 0.22293 0.22723 0.24194 0.25740 0.26554 0.27569 0.27834 0.29401 0.29874 0.30016 0.30811 0.33108 0.33744 0.33809 0.34535 0.35602 0.36012 0.37510 0.38402 0.39839 0.40439 0.41128 0.41401 0.43438 0.43651 0.44758 0.46382 0.46811 0.48110 0.49562 0.50750 0.52021 0.53493 0.54073 0.55266 0.56747 0.60026 0.60498 0.63187 0.63524 0.65735 0.68001 0.70665 0.71927 0.75320 0.76312 0.77121 0.77482 0.79378 0.80489 0.80496 0.81865 0.82460 0.83371 0.86250 0.86752 0.88224 0.90142 0.91029 0.93563 0.94971 0.97320 0.98180 0.99715 1.01674 1.02979 1.03819 1.04938 1.09695 1.10298 1.12530 1.12753 1.14418 1.18830 1.19470 1.21516 1.27044 1.32099 1.37266 1.45265 1.51675 1.65846 1.67506 1.68195 1.73010 1.79070 5.09149 5.13181 5.16710 7.41512 22.29457 22.38009 22.41763 22.49638 22.52546 22.54274 22.59522 22.62590 22.70557 31.44035 31.47389 41.45726 41.50566 41.53068 41.54300 41.55020 191.66489 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 S O O O O O N N C C C C C C C C C H H H H H H H H H H H H -0.028628 -0.252943 -0.427713 -0.443186 -0.270189 -0.265387 -0.187033 -0.390516 -0.128654 -0.000467 -0.546570 -0.046458 -0.377078 -0.057194 0.210287 -0.325621 0.206739 0.215777 0.287531 0.238815 0.285178 0.289902 0.210483 0.219005 0.341575 0.347941 0.363653 0.358766 0.171982 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 S O O O O O N N C C C C C C C C C 0.143354 -0.252943 -0.086137 -0.084420 -0.270189 -0.265387 -0.187033 -0.026863 0.087123 0.287065 -0.022577 0.243444 0.052411 0.290747 0.210287 -0.325621 0.206739 0.00000 -1.63158611e+00 2.76804942e-01 1.65664593e+00 1.90635992e+02 2.07159900e+01 1.59809318e+02 7.43260993e+00 -2.46505919e+00 8.24322358e+01 -2.3294 -0.0023 -0.0018 -0.0018 4.1225 9.6465 36.6812 41.8944 70.6450 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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