Gaussian 09 GINC-KIMIK2027 CBGUSER 000114287 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.19949999999994 1 1 AuxInfo=1/0/N:13,14,12,15,7,8,10,9,6,4,11,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31SONC3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1s3;s3;s4;s8;s5;s2s9s10;s6;s7;s9;s2;s7;s7;s8;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4712.inp" -scrdir="/scratch/" chk=000114287.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 000114287 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 12 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 14.0030740 12.0000000 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 2 0 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 (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 1 1 2 2 3 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 15 5 6 11 15 4 6 7 5 8 10 12 13 16 17 9 18 11 14 11 19 20 21 22 23 24 25 26 27 28 29 30 31 1.7273 1.7096 1.3655 1.4248 1.3765 1.3151 1.4456 1.3893 1.4021 1.4018 1.4718 1.5168 1.0949 1.0961 1.3984 1.0851 1.3946 1.4947 1.3994 1.0857 1.0937 1.0946 1.0955 1.0939 1.0943 1.0946 1.0944 1.0951 1.0957 1.0935 1.0946 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 4 4 6 3 3 5 1 1 4 1 1 3 3 3 3 13 13 16 4 4 9 8 8 11 5 5 11 2 2 9 6 6 6 20 20 21 7 7 7 23 23 24 9 9 9 26 26 27 2 2 2 29 29 30 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 6 15 6 7 7 5 8 8 4 10 10 3 12 12 13 16 17 16 17 17 9 18 18 11 14 14 11 19 19 9 10 10 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 91.9706 116.9143 114.9972 123.0962 121.9066 112.7731 126.3126 120.9143 108.8911 129.9617 121.1472 111.3679 122.5175 126.1145 111.3515 110.5505 110.2569 110.3675 109.5541 104.5483 118.133 122.0093 119.8541 120.8281 118.7362 120.4357 117.8433 121.1129 121.0438 120.3102 118.5558 121.134 111.3118 110.641 112.0234 108.5137 106.9668 107.191 111.5849 110.3362 111.0117 108.1566 107.5215 108.0944 110.2646 111.2146 111.4279 109.1846 108.0408 106.579 108.2454 110.3216 111.1647 108.5577 108.5615 109.9178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 15 15 11 11 11 6 6 7 7 4 4 7 7 4 4 4 6 6 6 3 3 8 8 3 3 5 5 1 1 4 4 1 1 1 3 3 3 3 3 3 16 16 16 17 17 17 4 4 18 18 8 8 14 14 8 8 8 11 11 11 5 5 19 19 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 5 5 6 6 11 11 15 15 15 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 5 5 8 8 8 8 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 14 14 11 11 11 11 4 10 3 12 9 10 29 30 31 5 8 5 8 1 12 1 12 13 16 17 13 16 17 1 10 1 10 9 18 9 18 11 19 11 19 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 11 14 11 14 2 10 2 10 26 27 28 26 27 28 2 9 2 9 0.009 -179.9932 -0.0137 -179.9373 90.0052 -90.0157 -176.5834 64.7681 -57.4364 -0.0081 179.9993 -179.9454 0.0619 0.0149 179.9352 179.9531 -0.1266 -90.0055 33.0626 148.1696 90.0613 -146.8705 -31.7636 -0.0026 179.9994 179.9905 -0.0075 -179.9931 0.6976 0.0148 -179.2946 -179.995 0.0458 0.0026 -179.9567 125.3265 -113.9314 5.6108 -54.5854 66.1567 -174.3011 -59.014 -179.2805 60.9059 177.8132 57.5467 -62.2669 63.2177 -57.0488 -176.8624 -0.0176 -179.9779 179.3071 -0.6532 179.9919 0.0133 -0.0485 179.973 99.9 -138.8298 -20.0695 -80.0605 41.2097 159.97 -179.9844 -0.0055 -0.0251 179.9538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 186 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 31 31 31 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= 8001 NPrTT= 39702 LenC2= 7341 LenP2D= 24126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.98D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00410 0.00556 0.00768 0.01128 0.01591 0.01756 0.01788 0.01916 0.02013 0.02059 0.02068 0.02083 0.02095 0.02176 0.02279 0.02884 0.03902 0.04396 0.05495 0.05770 0.05822 0.06912 0.07302 0.07344 0.07499 0.09442 0.10221 0.10698 0.12770 0.14641 0.15198 0.15811 0.15887 0.15982 0.16002 0.16008 0.16025 0.16045 0.16093 0.16177 0.16332 0.16462 0.16603 0.21151 0.22101 0.22826 0.23876 0.24387 0.24848 0.25067 0.25080 0.25598 0.25756 0.27421 0.31174 0.31884 0.32827 0.33629 0.33917 0.34064 0.34158 0.34189 0.34225 0.34252 0.34286 0.34288 0.34324 0.34358 0.34391 0.34441 0.34609 0.35012 0.35404 0.35695 0.36428 0.36778 0.40607 0.41873 0.42096 0.44547 0.45796 0.46228 0.46915 0.50295 0.52655 0.56528 RFO step: Lambda=-2.66633037D-07. 1 2 3 0.00142441 0.00000198 0.00000000 0.00000188 0.00000011 0.00000011 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.43262 3.36727 2.61192 2.78924 2.68717 2.55857 2.83296 2.67885 2.67677 2.65175 2.82375 2.91199 2.08429 2.08100 2.65121 2.06694 2.73087 2.85275 2.67769 2.06361 2.08843 2.09167 2.08044 2.08533 2.08527 2.08381 2.08796 2.08752 2.08233 2.07489 2.08897 2.08913 1.56743 2.07895 2.01356 2.12193 2.14684 1.95902 2.22822 2.09588 1.92507 2.22730 2.13081 1.95967 2.12820 2.19525 1.95488 1.86777 1.88275 1.94620 1.93755 1.87070 2.08998 2.11588 2.07732 2.07572 2.12709 2.08038 2.04590 2.11636 2.12092 1.99182 2.16330 2.12807 1.94926 1.94340 1.93187 1.88326 1.87874 1.87421 1.94778 1.90359 1.95195 1.88339 1.88943 1.88548 1.93528 1.93420 1.94752 1.84957 1.89670 1.89740 1.82845 1.93226 1.93254 1.91834 1.91792 1.93181 0.00310 -3.13581 0.00110 3.13122 -3.14116 -0.00091 -3.13688 1.07921 -1.07014 0.00768 3.13689 3.10594 -0.04804 -0.00518 -3.13477 -3.10274 0.05085 -1.39916 0.73881 2.74669 1.69574 -2.44948 -0.44159 -0.00645 3.13264 -3.13670 0.00238 -3.12950 0.01213 -0.00116 3.14047 3.13732 -0.00127 -0.00131 -3.13990 2.21175 -1.96476 0.11870 -0.94293 1.16375 -3.03597 -1.08317 3.12080 1.03640 3.10732 1.02811 -1.05629 1.02265 -1.05656 -3.14096 -0.00100 3.13991 3.14056 -0.00171 -3.14081 0.00208 0.00144 -3.13884 2.10618 -2.12799 -0.01084 -1.03610 1.01292 3.13007 -3.14108 -0.00093 -0.00250 3.13765 -0.00003 -0.00001 -0.00026 -0.00012 -0.00005 0.00002 0.00002 -0.00011 0.00011 0.00012 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00002 -0.00004 0.00001 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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-0.00020 -0.00021 0.00041 0.00020 0.00033 0.00045 -0.00039 0.00003 0.00051 0.00062 -0.00154 -0.00119 -0.00115 -0.00010 -0.00037 0.00023 -0.00004 0.00036 -0.00008 0.00003 -0.00042 0.00065 0.00075 0.00067 0.00100 0.00111 0.00102 -0.00020 -0.00032 0.00005 -0.00007 0.00038 0.00048 0.00009 0.00020 -0.00024 -0.00020 -0.00010 -0.00006 0.00007 0.00017 0.00010 0.00055 0.00065 0.00058 0.00002 -0.00002 -0.00004 0.00007 0.00002 0.00000 -0.00006 -0.00011 -0.00012 0.00006 0.00021 -0.00005 0.00010 -0.00013 -0.00023 -0.00027 -0.00038 0.00255 0.00254 0.00223 0.00271 0.00269 0.00238 0.00013 0.00025 0.00010 0.00022 -0.00003 0.00005 -0.00024 -0.00011 -0.00003 0.00002 0.00013 -0.00014 0.00012 0.00004 0.00001 -0.00002 -0.00006 -0.00005 -0.00011 -0.00001 0.00011 -0.00007 0.00005 -0.00004 -0.00003 -0.00001 -0.00004 -0.00004 -0.00002 -0.00003 0.00001 -0.00003 -0.00004 -0.00007 -0.00004 -0.00007 0.00000 0.00001 0.00004 0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00004 -0.00002 -0.00002 -0.00007 0.00007 0.00000 0.00008 0.00004 0.00007 -0.00010 0.00006 -0.00016 0.00004 -0.00001 -0.00003 -0.00005 0.00016 -0.00011 0.00002 0.00001 -0.00003 0.00013 -0.00012 -0.00001 -0.00006 0.00011 0.00006 0.00000 -0.00002 -0.00010 0.00006 0.00004 -0.00006 -0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00004 0.00012 -0.00006 -0.00006 -0.00004 0.00006 0.00008 0.00006 -0.00007 -0.00008 -0.00029 -0.00024 0.00030 0.00023 0.00032 0.00054 -0.00085 -0.00093 -0.00092 0.00002 0.00034 0.00043 0.00076 -0.00024 -0.00017 -0.00066 -0.00059 -0.00094 -0.00099 -0.00111 -0.00049 -0.00054 -0.00067 0.00021 0.00017 -0.00009 -0.00013 -0.00023 -0.00008 0.00013 0.00027 -0.00009 -0.00043 -0.00004 -0.00038 0.00000 0.00004 0.00002 -0.00008 -0.00004 -0.00006 0.00030 0.00025 0.00026 0.00026 0.00022 0.00022 0.00048 0.00044 0.00044 0.00004 0.00005 -0.00010 -0.00009 0.00000 -0.00021 -0.00001 -0.00023 0.00100 0.00113 0.00106 0.00101 0.00114 0.00107 -0.00003 0.00021 0.00031 0.00055 -0.00020 -0.00009 -0.00050 -0.00001 -0.00014 0.00003 0.00014 -0.00019 0.00024 0.00029 -0.00005 -0.00003 0.00000 0.00001 -0.00005 -0.00002 0.00021 -0.00003 -0.00013 0.00002 -0.00004 0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00009 0.00009 0.00001 -0.00002 0.00013 -0.00006 0.00002 0.00007 0.00002 0.00004 -0.00003 0.00000 -0.00004 0.00005 0.00005 0.00002 -0.00007 -0.00008 0.00003 0.00006 0.00004 -0.00006 0.00000 0.00006 0.00011 -0.00016 -0.00002 0.00002 0.00000 0.00002 0.00004 -0.00005 0.00008 -0.00020 0.00011 0.00004 0.00001 -0.00005 -0.00001 0.00011 0.00014 0.00006 -0.00011 -0.00020 0.00007 0.00009 0.00003 -0.00001 -0.00013 -0.00005 -0.00004 0.00013 0.00006 0.00005 0.00020 -0.00041 -0.00003 -0.00016 -0.00012 -0.00014 0.00034 0.00012 0.00004 0.00021 -0.00009 0.00027 0.00083 0.00116 -0.00239 -0.00212 -0.00207 -0.00008 -0.00003 0.00066 0.00071 0.00012 -0.00025 -0.00064 -0.00101 -0.00029 -0.00023 -0.00045 0.00051 0.00057 0.00035 0.00001 -0.00015 -0.00004 -0.00020 0.00015 0.00040 0.00021 0.00046 -0.00032 -0.00063 -0.00014 -0.00045 0.00007 0.00020 0.00011 0.00047 0.00061 0.00052 0.00032 0.00023 0.00022 0.00033 0.00023 0.00023 0.00042 0.00033 0.00032 0.00010 0.00026 -0.00015 0.00002 -0.00013 -0.00045 -0.00029 -0.00061 0.00355 0.00367 0.00329 0.00372 0.00383 0.00345 0.00011 0.00046 0.00042 0.00077 3.43242 3.36718 2.61142 2.78922 2.68702 2.55861 2.83311 2.67865 2.67701 2.65204 2.82370 2.91196 2.08428 2.08101 2.65116 2.06691 2.73107 2.85272 2.67755 2.06363 2.08840 2.09168 2.08045 2.08532 2.08524 2.08384 2.08786 2.08761 2.08234 2.07487 2.08910 2.08907 1.56745 2.07902 2.01358 2.12196 2.14681 1.95902 2.22818 2.09593 1.92511 2.22733 2.13074 1.95959 2.12823 2.19531 1.95492 1.86771 1.88274 1.94626 1.93766 1.87054 2.08996 2.11590 2.07733 2.07573 2.12713 2.08032 2.04599 2.11617 2.12103 1.99186 2.16331 2.12802 1.94925 1.94350 1.93202 1.88331 1.87864 1.87400 1.94785 1.90368 1.95198 1.88338 1.88930 1.88542 1.93524 1.93433 1.94758 1.84962 1.89691 1.89699 1.82842 1.93210 1.93241 1.91819 1.91826 1.93193 0.00314 -3.13560 0.00101 3.13148 -3.14033 0.00025 -3.13928 1.07708 -1.07222 0.00760 3.13686 3.10660 -0.04733 -0.00506 -3.13503 -3.10338 0.04984 -1.39945 0.73857 2.74624 1.69625 -2.44891 -0.44124 -0.00643 3.13250 -3.13674 0.00219 -3.12934 0.01254 -0.00094 3.14094 3.13700 -0.00190 -0.00145 -3.14034 2.21181 -1.96456 0.11881 -0.94246 1.16436 -3.03546 -1.08285 3.12103 1.03662 3.10765 1.02834 -1.05606 1.02308 -1.05623 -3.14064 -0.00090 3.14017 3.14041 -0.00170 -3.14094 0.00164 0.00116 -3.13945 2.10974 -2.12432 -0.00755 -1.03238 1.01675 3.13352 -3.14098 -0.00047 -0.00209 3.13842 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000032 0.008795 0.001424 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.889866e-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 1 1 2 2 3 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 15 5 6 11 15 4 6 7 5 8 10 12 13 16 17 9 18 11 14 11 19 20 21 22 23 24 25 26 27 28 29 30 31 1.8165 1.7819 1.3822 1.476 1.422 1.3539 1.4991 1.4176 1.4165 1.4032 1.4943 1.541 1.103 1.1012 1.403 1.0938 1.4451 1.5096 1.417 1.092 1.1052 1.1069 1.1009 1.1035 1.1035 1.1027 1.1049 1.1047 1.1019 1.098 1.1054 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 11 4 4 6 3 3 5 1 1 4 1 1 3 3 3 3 13 13 16 4 4 9 8 8 11 5 5 11 2 2 9 6 6 6 20 20 21 7 7 7 23 23 24 9 9 9 26 26 27 2 2 2 29 29 30 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 6 15 6 7 7 5 8 8 4 10 10 3 12 12 13 16 17 16 17 17 9 18 18 11 14 14 11 19 19 9 10 10 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 89.8072 119.1153 115.3686 121.5774 123.0046 112.2434 127.6677 120.0852 110.2983 127.615 122.0866 112.281 121.9371 125.7783 112.0064 107.0152 107.8734 111.5092 111.0136 107.1833 119.7472 121.2311 119.0217 118.9299 121.8733 119.1969 117.2216 121.2586 121.5196 114.1227 123.9477 121.9295 111.6846 111.3484 110.6882 107.9027 107.6441 107.3841 111.5994 109.0676 111.8383 107.9101 108.2566 108.03 110.8833 110.8215 111.5848 105.9725 108.6732 108.7128 104.7627 110.7104 110.7261 109.9125 109.8888 110.6845 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 5 5 15 15 11 11 11 6 6 7 7 4 4 7 7 4 4 4 6 6 6 3 3 8 8 3 3 5 5 1 1 4 4 1 1 1 3 3 3 3 3 3 16 16 16 17 17 17 4 4 18 18 8 8 14 14 8 8 8 11 11 11 5 5 19 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 5 5 6 6 11 11 15 15 15 4 4 4 4 6 6 6 6 7 7 7 7 7 7 5 5 5 5 8 8 8 8 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 14 14 11 11 11 4 10 3 12 9 10 29 30 31 5 8 5 8 1 12 1 12 13 16 17 13 16 17 1 10 1 10 9 18 9 18 11 19 11 19 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 11 14 11 14 2 10 2 10 26 27 28 26 27 28 2 9 2 0.1778 -179.6688 0.0627 179.4056 -179.9754 -0.052 -179.7302 61.8341 -61.3146 0.4402 179.7303 177.9572 -2.7526 -0.2965 -179.6091 -177.7742 2.9132 -80.1659 42.3305 157.3739 97.1587 -140.3449 -25.3015 -0.3693 179.4873 -179.72 0.1366 -179.3069 0.6952 -0.0662 179.9359 179.7552 -0.0725 -0.075 -179.9027 126.7237 -112.5724 6.801 -54.0259 66.6781 -173.9485 -62.0612 178.8085 59.3813 178.0365 58.9062 -60.5211 58.5938 -60.5365 -179.9637 -0.057 179.9038 179.9409 -0.0982 -179.9554 0.1194 0.0827 -179.8425 120.6754 -121.925 -0.6209 -59.3639 58.0358 179.3398 -179.9707 -0.0531 -0.1434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.19949999999994 AuxInfo=1/0/N:13,14,12,15,7,8,10,9,6,4,11,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31SONC3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1s3;s3;s4;s8;s5;s2s9s10;s6;s7;s9;s2;s7;s7;s8;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.212443 0.000000 2.508114 5.507648 0.000000 2.543153 4.139874 1.376547 0.000000 1.727256 3.643485 2.303421 1.389343 0.000000 1.709596 6.072321 1.315120 2.270334 2.471682 0.000000 3.905084 6.510089 1.445631 2.481526 3.677060 2.414347 0.000000 3.895208 3.674790 2.479278 1.402129 2.428553 3.608684 2.997357 0.000000 4.482602 2.394018 3.709699 2.402159 2.775572 4.658520 4.389340 1.398358 0.000000 2.838749 2.376932 3.619860 2.431024 1.401761 3.868023 4.899218 2.834742 2.433389 0.000000 4.071372 1.365461 4.143353 2.774424 2.399130 4.757743 5.161105 2.428766 1.394560 1.399448 0.000000 2.791814 7.539751 2.485465 3.684895 3.919120 1.471827 2.946932 4.948358 6.086910 5.301106 6.229398 0.000000 4.666643 7.077162 2.446921 3.299408 4.445447 3.240026 1.516847 3.628292 4.946400 5.591938 5.775431 3.569506 0.000000 5.973829 2.842995 4.966787 3.769053 4.270291 6.037851 5.356880 2.489865 1.494728 3.801415 2.508165 7.421308 5.773016 0.000000 5.923353 1.424754 6.282223 4.950767 4.442817 6.819946 7.261817 4.472959 3.229640 3.210090 2.378161 8.263262 7.570766 3.440527 0.000000 4.556829 6.320735 2.097596 2.657840 3.987990 3.254301 1.094903 2.693892 4.054869 5.029318 5.029924 3.920325 2.157705 4.802833 7.156180 0.000000 4.236122 7.402893 2.094860 3.322957 4.359578 2.589038 1.096073 3.973494 5.348535 5.659246 6.047752 2.599365 2.148283 6.332869 8.228406 1.732946 0.000000 4.717900 4.546403 2.798887 2.180888 3.420902 4.082618 2.756109 1.085086 2.154868 3.919659 3.407754 5.248438 3.250709 2.682742 5.275421 2.167048 3.739269 0.000000 3.097373 2.625897 4.475207 3.417391 2.171787 4.468226 5.832192 3.920491 3.419891 1.085749 2.168973 5.809389 6.516611 4.675986 3.292903 6.038274 6.519736 5.005393 0.000000 3.548191 8.039355 2.811653 4.085485 4.505547 2.128963 2.898899 5.224872 6.438644 5.885783 6.711476 1.093679 3.056680 7.693068 8.641922 3.967133 2.567636 5.378139 6.459015 0.000000 3.469227 8.018359 2.868788 4.110439 4.474682 2.121399 3.033806 5.274031 6.464010 5.845940 6.699832 1.094624 3.914049 7.735648 8.874179 3.844813 2.346123 5.464223 6.393159 1.776122 0.000000 2.836297 7.947960 3.372047 4.398250 4.313470 2.139039 4.017823 5.746099 6.762543 5.611444 6.704785 1.095456 4.558979 8.166411 8.627335 4.984514 3.686632 6.169911 5.930083 1.759374 1.762680 0.000000 4.493083 7.527562 2.723645 3.716893 4.617965 3.083595 2.172134 4.326440 5.587871 5.833698 6.223937 3.121928 1.093867 6.548413 7.938613 3.076740 2.526049 4.148163 6.645378 2.371619 3.659391 3.977226 0.000000 5.698251 7.952819 3.391459 4.251485 5.471332 4.183836 2.156878 4.394129 5.714571 6.595570 6.673786 4.302047 1.094328 6.358885 8.453587 2.483236 2.468301 3.793389 7.551820 3.690224 4.459201 5.315003 1.772043 0.000000 4.812428 6.455449 2.729749 3.132096 4.272872 3.675900 2.165583 3.171547 4.346802 5.224553 5.230574 4.306318 1.094635 5.056879 6.809760 2.523401 3.065893 2.782920 6.177340 3.865909 4.779879 5.228099 1.765149 1.771967 0.000000 6.444061 3.097855 5.478528 4.305305 4.761498 6.532956 5.843823 3.077764 2.136569 4.236093 2.954828 7.904041 5.997099 1.094352 3.216172 5.382143 6.885602 3.216655 5.044189 8.066827 8.327093 8.628990 6.713772 6.573061 5.131987 0.000000 6.492991 2.611400 5.736406 4.482894 4.779041 6.730239 6.215099 3.316749 2.148998 4.078153 2.718056 8.142374 6.768006 1.095126 3.341658 5.621783 7.131802 3.603902 4.799987 8.516206 8.407335 8.837043 7.538498 7.361109 6.105345 1.784534 0.000000 6.401902 3.885606 4.995921 3.992852 4.778334 6.188440 5.097695 2.604895 2.152057 4.568498 3.399700 7.477183 5.518785 1.095678 4.535018 4.368731 6.026235 2.358743 5.524457 7.692099 7.677229 8.324199 6.418619 5.939870 4.864018 1.772229 1.756293 0.000000 6.885960 2.049660 7.317308 5.968184 5.429256 7.847897 8.289272 5.432597 4.113333 4.125467 3.282434 9.296574 8.630495 4.072872 1.093460 8.126267 9.246880 6.194355 4.060502 9.709171 9.880974 9.637454 9.023526 9.491407 7.859296 3.829413 3.719602 5.146213 0.000000 5.540348 2.076403 6.243510 4.996074 4.274522 6.597334 7.339782 4.799577 3.747726 3.068598 2.709527 7.987858 7.586788 4.265161 1.094650 7.396405 8.276762 5.689572 2.907928 8.358669 8.692625 8.233920 7.805708 8.540224 6.859160 4.026441 4.308747 5.341854 1.776456 0.000000 6.237848 2.086292 6.221552 4.927842 4.691462 6.904267 7.036112 4.252319 3.065343 3.671091 2.670090 8.329833 7.172619 3.002194 1.094102 6.887723 8.065564 4.892250 3.996046 8.584669 8.955936 8.789109 7.590917 7.984772 6.309485 2.468969 3.120561 4.044523 1.776053 1.792019 0.000000 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74107 1.22728 0.97861 1.00513 1.10616 0.85989 1.79119 1.80024 1.80575 0.21094 0.20888 0.20859 0.62024 0.74576 0.80723 0.21368 0.43829 0.76008 1.13215 0.85959 0.93117 0.88989 1.01820 1.37351 1.09663 0.18853 0.45985 0.30347 1.15914 0.83090 0.83944 0.66988 1.02093 1.02087 1.08730 0.05755 0.05094 0.36705 1.17421 0.81390 0.76529 0.18157 0.82118 0.96038 0.86915 -0.10046 -0.41829 0.17920 1.17420 0.81386 0.73858 0.70681 0.93611 0.87969 0.86329 0.08309 0.01696 0.28131 1.17432 0.81405 0.77602 0.44910 0.96240 0.84618 0.79751 -0.04720 0.05807 0.22261 1.17420 0.81423 0.73547 0.65132 0.93207 0.80251 0.94796 0.17276 0.08699 0.10891 1.17428 0.81394 0.74693 0.56845 0.92184 0.93555 0.79455 0.13253 0.19988 0.23238 1.17437 0.81381 0.76142 0.38468 0.92855 0.92546 0.74821 -0.14727 -0.15158 0.20458 1.17430 0.81401 0.74932 0.55731 0.89542 0.96447 0.78363 0.10054 0.18440 0.20285 1.17437 0.81384 0.77344 0.30670 0.80073 0.95323 0.81318 -0.00474 -0.03374 0.17766 1.17408 0.81432 0.72346 0.71302 0.84626 0.97569 0.95887 0.09724 0.22231 0.18992 1.17417 0.81438 0.72616 0.68110 0.94702 0.93484 0.86004 0.20694 0.20126 0.09760 1.17412 0.81431 0.72307 0.73169 0.92848 0.89403 0.94284 0.19513 0.17246 0.22036 1.17429 0.81432 0.74922 0.68003 0.93564 0.98081 0.74721 0.18969 0.17656 0.08206 0.51386 0.21974 0.51464 0.21953 0.51588 0.20944 0.50940 0.19935 0.50488 0.22127 0.50274 0.21584 0.50388 0.21318 0.51323 0.25890 0.50813 0.22558 0.51158 0.24105 0.50990 0.24132 0.50584 0.21961 0.51259 0.24969 0.51320 0.22087 0.51769 0.25419 0.51886 0.26009 5.8602 -0.9301 1.4383 6.1054 -45.3096 -75.9918 -93.6029 1.0420 -7.5684 2.2540 26.3251 -4.3570 -21.9681 1.0420 -7.5684 2.2540 25.1927 -33.0488 -7.9425 1.7033 -5.9455 27.6257 -11.7434 -12.4014 -2.8065 -8.0549 -2865.8547 -1185.1085 -262.8569 -20.0552 -128.8464 -75.8701 7.9678 3.0861 -2.8241 -702.6031 -608.6800 -256.5846 22.8237 5.0121 -24.0425 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 0 206.19949999999994 AuxInfo=1/0/N:13,14,12,15,7,8,10,9,6,4,11,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31SONC3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1s3;s3;s4;s8;s5;s2s9s10;s6;s7;s9;s2;s7;s7;s8;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.360033 0.000000 2.614900 5.597366 0.000000 2.663769 4.182924 1.421987 0.000000 1.816467 3.707572 2.357480 1.417584 0.000000 1.781883 6.198194 1.353939 2.346260 2.540252 0.000000 4.067248 6.603175 1.499140 2.549913 3.772218 2.508347 0.000000 4.023221 3.664117 2.547585 1.416485 2.455429 3.704144 3.077090 0.000000 4.622995 2.373051 3.792394 2.438602 2.823225 4.769878 4.476276 1.402957 0.000000 2.894851 2.470946 3.684030 2.468195 1.403245 3.935028 5.002802 2.873290 2.502416 0.000000 4.155756 1.382167 4.216290 2.805055 2.407484 4.842190 5.262009 2.453188 1.445112 1.416970 0.000000 2.867908 7.689898 2.536067 3.779292 4.012426 1.494263 3.045132 5.064424 6.217633 5.391207 6.336251 0.000000 4.860613 7.030424 2.520560 3.297962 4.494331 3.413737 1.540960 3.573525 4.884327 5.618018 5.756137 3.831713 0.000000 6.132154 2.746977 5.091104 3.838766 4.332040 6.184476 5.489261 2.546351 1.509608 3.865571 2.548655 7.590851 5.732641 0.000000 5.647799 1.476001 6.483889 5.134889 4.294251 6.828812 7.662537 4.914333 3.747668 2.893879 2.464598 8.278577 8.134389 4.217417 0.000000 4.661015 6.396800 2.105147 2.697746 4.041309 3.285735 1.102958 2.789266 4.150825 5.107483 5.126669 3.950533 2.199410 4.970026 7.567778 0.000000 4.356888 7.533894 2.115056 3.402255 4.454402 2.620042 1.101219 4.089163 5.475665 5.770760 6.174431 2.605309 2.191859 6.517038 8.522146 1.773938 0.000000 4.852052 4.529061 2.858919 2.193033 3.454347 4.176588 2.815802 1.093776 2.157209 3.967045 3.444509 5.363347 3.161979 2.750067 5.869781 2.276670 3.848209 0.000000 3.119786 2.768132 4.537017 3.459841 2.179883 4.524614 5.938161 3.965302 3.496933 1.092016 2.195036 5.888601 6.559915 4.743075 2.591950 6.112530 6.627028 5.059058 0.000000 3.646034 8.199427 2.862620 4.184823 4.611843 2.162070 2.966919 5.348754 6.578575 5.994304 6.835314 1.105152 3.341091 7.876494 8.871189 4.003305 2.485159 5.499463 6.559723 0.000000 3.551147 8.168878 2.932966 4.215910 4.574330 2.159207 3.160429 5.403901 6.603216 5.941900 6.814526 1.106866 4.203652 7.917694 8.807893 3.876139 2.433270 5.594743 6.475473 1.788455 0.000000 2.870464 8.094662 3.416395 4.481820 4.392174 2.146436 4.115675 5.849105 6.881842 5.682491 6.793318 1.100920 4.816255 8.318993 8.504351 5.015599 3.703369 6.274572 5.989237 1.780715 1.779139 0.000000 4.725948 7.499583 2.818323 3.736674 4.693878 3.305392 2.200958 4.282404 5.535038 5.876454 6.211725 3.470127 1.103508 6.503057 8.475075 3.120908 2.548623 4.070367 6.709432 2.755841 4.034544 4.323800 0.000000 5.896566 7.894241 3.461996 4.256903 5.525895 4.352454 2.168687 4.344378 5.648125 6.627209 6.657228 4.562518 1.103475 6.309313 9.072214 2.520361 2.522482 3.704559 7.600422 3.969248 4.756794 5.581175 1.784468 0.000000 4.994023 6.328804 2.800894 3.088097 4.282702 3.847964 2.203339 3.040820 4.202099 5.202025 5.144587 4.569564 1.102706 4.926167 7.487533 2.572074 3.116533 2.613613 6.177851 4.179554 5.046714 5.490116 1.787763 1.785177 0.000000 6.619469 2.713679 5.755306 4.477488 4.825884 6.792451 6.194647 3.276026 2.165377 4.198849 2.851953 8.213525 6.224445 1.104898 4.082367 5.790748 7.263494 3.520786 4.959661 8.434851 8.651425 8.890406 6.901704 6.822162 5.299620 0.000000 6.614471 2.696148 5.756905 4.480559 4.822278 6.791462 6.213824 3.282158 2.164427 4.189850 2.841826 8.209979 6.637100 1.104668 4.063593 5.602768 7.178470 3.532730 4.946643 8.603091 8.452187 8.907580 7.436330 7.197399 5.908304 1.764319 0.000000 6.597238 3.839619 5.125496 4.072924 4.870701 6.352427 5.214094 2.661059 2.171878 4.671529 3.477116 7.661417 5.362152 1.101921 5.313443 4.570780 6.233325 2.402203 5.636020 7.846618 7.914314 8.494577 6.243414 5.767772 4.562008 1.792944 1.793202 0.000000 6.743607 2.051847 7.474517 6.093597 5.348930 7.888803 8.584131 5.707126 4.422157 3.958499 3.323579 9.349666 9.006532 4.551883 1.097986 8.418224 9.478329 6.579235 3.686405 9.923391 9.864731 9.596569 9.392216 9.903049 8.293534 4.264737 4.246441 5.647005 0.000000 5.412685 2.134149 6.478823 5.204310 4.237677 6.698475 7.730081 5.157373 4.124978 2.891489 2.792373 8.102030 8.390134 4.751903 1.105434 7.625552 8.493406 6.151946 2.400468 8.809916 8.547948 8.265034 8.729499 9.340841 7.864272 4.836463 4.473370 5.815172 1.803975 0.000000 5.407710 2.134411 6.476380 5.198796 4.231526 6.695385 7.717289 5.153953 4.123365 2.885316 2.789088 8.102696 8.061933 4.753856 1.105520 7.773510 8.570576 6.149095 2.395041 8.639304 8.749242 8.240474 8.267516 9.052318 7.408288 4.493514 4.819571 5.820506 1.803784 1.818651 0.000000 0.9122292 0.3522272 0.2623343 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8001 NPrTT= 39702 LenC2= 7302 LenP2D= 23852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.52D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -993.478868962549 -993.049735552859 0.429133409690 -993.459972998667 -0.410237445808 -993.580015886849 -0.120042888181 -993.771863823884 -0.191847937035 -993.786013895395 -0.014150071511 -993.791168186752 -0.005154291357 -993.791635604217 -0.000467417466 -993.791796202875 -0.000160598658 -993.791816747721 -0.000020544846 -993.791941210956 -0.000124463235 -993.791941004235 0.000000206720 -993.791941558398 -0.000000554163 -993.791941587044 -0.000000028645 -993.791941616842 -0.000000029799 -993.791941617604 -0.000000000761 -993.791941617639 -0.000000000035 -993.791941617618 0.000000000021 -993.791941618 18 9.911172621835e+02 -4.565604483234e+03 1.454778051481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.30557182e+00 -3.65935983e-01 5.65888968e-01 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 16 8 7 6 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 0.008703847 0.063100301 0.005822757 -0.011567661 0.002985590 -0.029363491 0.006955053 -0.019118789 -0.009903340 -0.022052603 -0.030339022 -0.001575372 -0.029741105 -0.001693248 -0.001161911 0.024330977 0.017682127 0.003657553 0.014916857 -0.022835913 -0.006578631 -0.001189620 0.004220451 -0.000150944 0.007715408 -0.033145350 -0.004627738 0.009582493 0.009302067 0.000567580 0.007725167 0.022628617 0.006260077 0.006538592 0.003835263 0.000554526 -0.001309470 -0.004692391 0.008399193 -0.002670762 -0.004293597 -0.005906942 -0.013835903 0.001396261 0.018792266 -0.005983354 0.000010996 -0.002851137 0.003062330 0.004721074 -0.002165878 0.001363079 -0.004928834 -0.000748221 -0.004227596 0.004135823 -0.000224451 0.004291813 -0.004557080 0.003918895 0.005154691 -0.002135807 -0.005955494 -0.000692842 0.003756373 0.000131100 0.004339287 0.002841336 0.004183105 0.002681146 -0.004347134 -0.000340598 -0.004565299 -0.002478229 0.003669188 -0.005966564 -0.003304245 0.004776253 -0.006198191 0.002341300 0.000505098 0.002783551 -0.004328683 0.000572967 -0.003359247 0.000803305 -0.003361008 0.002532458 0.005317079 0.006991459 0.000683470 -0.006879642 0.006113140 0.063100301 0.011859420 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -993.824104923167 -993.824114473795 -0.000009550628 -993.824114413870 0.000000059924 -993.824114494327 -0.000000080457 -993.824114500528 -0.000000006201 -993.824114501715 -0.000000001187 -993.824114501807 -0.000000000091 -993.824114501811 -0.000000000005 -993.824114501783 0.000000000028 -993.824114502 9 9.898313379616e+02 -4.515019965689e+03 1.430594154224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.289189 -18.923051 -14.245534 -10.153096 -10.106943 -10.104951 -10.097668 -10.097659 -10.061717 -10.061371 -10.057610 -10.055139 -10.054988 -10.028923 -10.000037 -7.890496 -5.912459 -5.907673 -5.901714 -1.101788 -1.093824 -0.941374 -0.918642 -0.865117 -0.846876 -0.825287 -0.812343 -0.768690 -0.743203 -0.738699 -0.705394 -0.685653 -0.653526 -0.619317 -0.607841 -0.589997 -0.578213 -0.565106 -0.553902 -0.535992 -0.534341 -0.532805 -0.522940 -0.507981 -0.501453 -0.497019 -0.491473 -0.483474 -0.479195 -0.469538 -0.456809 -0.455598 -0.444237 -0.442837 -0.421926 -0.409665 -0.404940 -0.357256 -0.328848 -0.234664 -0.178329 -0.173091 -0.160350 -0.113501 -0.075622 -0.064939 -0.056675 -0.044277 -0.031766 -0.026097 -0.020822 -0.016990 -0.011061 -0.004713 0.001190 0.016461 0.021079 0.030219 0.035207 0.042768 0.047830 0.053156 0.061957 0.065918 0.072213 0.078191 0.081181 0.085498 0.088606 0.102346 0.113453 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15.957906 15.955048 15.953403 15.953615 15.956752 15.955456 18.392449 17.454321 17.460451 17.471125 2.537024 1.887571 1.751773 1.776032 1.575878 1.616856 1.797443 1.614707 1.644297 1.595936 1.552462 1.709606 1.459103 1.584971 1.301664 1.716589 1.434137 1.324313 1.421190 1.157442 1.465890 1.185754 1.196044 1.117148 1.469285 1.331218 1.152172 1.418535 1.587937 1.172317 1.278149 1.309152 1.252621 1.230054 1.254445 1.638881 1.561958 2.163012 1.405708 1.767896 1.908520 1.519370 2.068260 1.790321 2.572981 1.900167 1.505204 1.604229 1.689622 1.331587 1.387794 1.321243 1.546514 1.089373 1.254297 1.290396 1.203382 0.996596 1.308033 1.144760 1.333970 1.326057 1.385882 1.201331 1.398742 1.401331 1.534114 1.287529 1.659816 1.549018 1.271408 1.179444 1.651035 1.120257 1.198824 1.678970 1.035808 1.417122 1.583500 1.370751 1.540761 1.455952 1.723231 1.896274 1.302260 2.031085 1.909436 1.941789 2.312717 2.256695 1.903109 2.063617 1.808587 1.649916 2.336507 2.309812 2.269535 2.306037 1.857400 1.877446 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5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74112 1.22722 0.97953 1.00495 1.10895 0.87991 1.78992 1.79829 1.80590 0.21138 0.20974 0.20900 0.59967 0.71256 0.80246 0.26386 0.48722 0.77883 1.13233 0.85934 0.94712 0.90187 1.02034 1.13903 1.27034 0.21326 0.30097 0.45116 1.15927 0.83089 0.83654 0.72321 0.99595 0.99746 1.06918 0.10651 0.06755 0.36297 1.17427 0.81399 0.76088 0.24100 0.79523 0.94239 0.87497 -0.09524 -0.38898 0.15858 1.17433 0.81385 0.73322 0.75817 0.91793 0.84171 0.84770 0.11196 -0.00965 0.26186 1.17447 0.81411 0.77210 0.48577 0.93215 0.81510 0.78332 -0.02664 0.05428 0.21829 1.17433 0.81421 0.73823 0.66664 0.90638 0.79394 0.93215 0.15860 0.08029 0.12141 1.17431 0.81398 0.74710 0.56400 0.91797 0.91894 0.80181 0.12677 0.20006 0.24171 1.17441 0.81389 0.75981 0.40799 0.91814 0.89424 0.75924 -0.13284 -0.14841 0.17902 1.17424 0.81407 0.74115 0.55707 0.89187 0.93680 0.82850 0.07440 0.15949 0.24291 1.17446 0.81386 0.77589 0.35929 0.77511 0.94444 0.80760 -0.00212 -0.02639 0.17358 1.17413 0.81435 0.72264 0.72767 0.83927 0.96349 0.95281 0.09750 0.22423 0.20102 1.17421 0.81440 0.72544 0.69366 0.94336 0.90650 0.87094 0.21012 0.17387 0.12399 1.17416 0.81432 0.72348 0.73573 0.92081 0.88130 0.94154 0.18471 0.16454 0.22912 1.17436 0.81428 0.75088 0.70146 0.91849 0.75940 0.95628 0.19515 0.09440 0.16673 0.51101 0.22991 0.51328 0.22659 0.51220 0.21681 0.50888 0.21128 0.50034 0.22786 0.49805 0.22345 0.50239 0.22064 0.50771 0.25984 0.50451 0.23487 0.50839 0.24229 0.50272 0.23607 0.50274 0.23535 0.51009 0.26455 0.50935 0.21686 0.50996 0.25270 0.50999 0.25308 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 S O N C 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 0.389496 -0.235761 -0.149529 0.722891 -0.451091 -0.022956 -0.386173 -0.506649 0.374504 -0.420498 0.204279 -0.717105 -0.636503 -0.769704 -0.531422 0.259077 0.260137 0.270989 0.279839 0.271794 0.278500 0.276972 0.232446 0.260622 0.249325 0.261208 0.261912 0.225351 0.273793 0.237333 0.236927 1.00000 1.76072792e+00 2.20002047e-01 2.46766188e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4753 0.5592 0.6272 4.5535 -39.3541 -73.4496 -94.4932 -6.5715 -4.4023 4.6836 29.7448 -4.3506 -25.3942 -6.5715 -4.4023 4.6836 5.0955 -16.3874 -53.4742 -4.4533 34.4297 -2.2742 -9.2153 -2.1434 -14.4870 -7.8881 -2809.8981 -1352.7061 -242.4509 -145.5557 -40.9137 -62.5557 -60.0349 29.4645 -83.3405 -680.3311 -623.2673 -280.4397 6.6732 9.5128 -26.2695 0 -993.8241145 2.737E-9 6.263E-5 22.1145617,-3.2345784,-18.8799833,-4.8857175,-3.2729965,3.482142 C01 [X(C12H16N1O1S1)] 1.5984505 0.1895553 -0.1107176 @ -0.000036419 -0.000018557 -0.000042220 0.000232486 0.000144231 0.000062898 -0.000088339 -0.000016039 0.000120781 0.000038967 0.000200179 -0.000002602 0.000222399 -0.000072625 -0.000023102 0.000046179 0.000008758 -0.000036799 -0.000025594 0.000037409 -0.000039511 -0.000050542 -0.000086231 -0.000007679 0.000026135 -0.000074514 -0.000018181 -0.000135783 -0.000009455 0.000020415 -0.000286060 0.000006048 -0.000023342 -0.000017506 -0.000019803 0.000034409 0.000034589 -0.000024787 -0.000015943 -0.000005227 0.000036377 0.000050887 0.000017400 -0.000133872 0.000009690 0.000028246 0.000001237 0.000001494 -0.000013366 -0.000029482 -0.000030940 -0.000005509 0.000011474 0.000007499 0.000014655 -0.000002864 0.000009978 -0.000015473 0.000014586 -0.000009982 0.000008362 0.000018788 0.000013617 0.000025640 -0.000014179 -0.000012613 -0.000021912 -0.000019214 0.000004773 -0.000012212 0.000014515 0.000007401 0.000009138 -0.000000009 0.000009887 0.000008899 0.000012723 -0.000014038 0.000007160 -0.000026688 -0.000016937 -0.000021481 0.000009654 -0.000013199 0.000010191 0.000019170 -0.000015512 0.000020532 0.000022937 -0.000017325 -0.000015556 -0.000009767 -0.000013804 206.19949999999994 AuxInfo=1/0/N:13,14,12,15,7,8,10,9,6,4,11,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31SONC3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1s3;s3;s4;s8;s5;s2s9s10;s6;s7;s9;s2;s7;s7;s8;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000114287 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.19949999999994 1 1 AuxInfo=1/0/N:13,14,12,15,7,8,10,9,6,4,11,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31SONC3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1s3;s3;s4;s8;s5;s2s9s10;s6;s7;s9;s2;s7;s7;s8;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6008.inp" -scrdir="/scratch/" chk=000114287-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 000114287 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 12 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 14.0030740 12.0000000 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 2 0 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 (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| 0.000316 0.000071 0.042751 0.013865 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.352666e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1100.7703321888 190 436 190 59 59 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 31 31 31 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 0 206.19949999999994 AuxInfo=1/0/N:13,14,12,15,7,8,10,9,6,4,11,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31SONC3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1s3;s3;s4;s8;s5;s2s9s10;s6;s7;s9;s2;s7;s7;s8;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.360032 0.000000 2.614899 5.597366 0.000000 2.663769 4.182925 1.421987 0.000000 1.816466 3.707572 2.357480 1.417584 0.000000 1.781884 6.198194 1.353939 2.346260 2.540252 0.000000 4.067248 6.603176 1.499141 2.549913 3.772219 2.508347 0.000000 4.023221 3.664117 2.547585 1.416486 2.455429 3.704145 3.077091 0.000000 4.622995 2.373051 3.792394 2.438603 2.823226 4.769879 4.476277 1.402957 0.000000 2.894850 2.470946 3.684030 2.468195 1.403245 3.935028 5.002803 2.873290 2.502417 0.000000 4.155756 1.382167 4.216290 2.805055 2.407485 4.842191 5.262010 2.453188 1.445112 1.416971 0.000000 2.867908 7.689899 2.536066 3.779291 4.012426 1.494262 3.045131 5.064424 6.217633 5.391207 6.336251 0.000000 4.860613 7.030424 2.520561 3.297962 4.494331 3.413738 1.540960 3.573525 4.884328 5.618019 5.756138 3.831713 0.000000 6.132154 2.746977 5.091105 3.838767 4.332040 6.184477 5.489262 2.546351 1.509608 3.865572 2.548655 7.590851 5.732641 0.000000 5.647799 1.476001 6.483888 5.134889 4.294251 6.828812 7.662537 4.914332 3.747667 2.893878 2.464597 8.278576 8.134389 4.217416 0.000000 4.661016 6.396800 2.105147 2.697746 4.041309 3.285735 1.102959 2.789267 4.150826 5.107484 5.126670 3.950533 2.199410 4.970026 7.567778 0.000000 4.356888 7.533894 2.115056 3.402255 4.454401 2.620042 1.101218 4.089163 5.475665 5.770761 6.174431 2.605309 2.191859 6.517038 8.522146 1.773938 0.000000 4.852051 4.529061 2.858919 2.193033 3.454346 4.176588 2.815803 1.093775 2.157209 3.967045 3.444509 5.363346 3.161980 2.750067 5.869780 2.276670 3.848210 0.000000 3.119786 2.768132 4.537016 3.459841 2.179883 4.524614 5.938161 3.965302 3.496932 1.092015 2.195036 5.888600 6.559915 4.743075 2.591949 6.112530 6.627028 5.059057 0.000000 3.646034 8.199427 2.862620 4.184822 4.611842 2.162069 2.966919 5.348754 6.578575 5.994304 6.835314 1.105152 3.341091 7.876493 8.871188 4.003305 2.485158 5.499463 6.559722 0.000000 3.551148 8.168879 2.932966 4.215910 4.574330 2.159207 3.160429 5.403902 6.603216 5.941900 6.814527 1.106866 4.203652 7.917695 8.807893 3.876139 2.433270 5.594743 6.475473 1.788455 0.000000 2.870464 8.094662 3.416394 4.481819 4.392174 2.146436 4.115675 5.849105 6.881842 5.682491 6.793318 1.100920 4.816255 8.318993 8.504350 5.015599 3.703369 6.274572 5.989237 1.780715 1.779139 0.000000 4.725948 7.499584 2.818323 3.736673 4.693878 3.305392 2.200958 4.282404 5.535039 5.876454 6.211726 3.470127 1.103508 6.503058 8.475074 3.120909 2.548622 4.070368 6.709431 2.755840 4.034545 4.323800 0.000000 5.896566 7.894241 3.461997 4.256904 5.525896 4.352454 2.168687 4.344378 5.648126 6.627210 6.657228 4.562519 1.103475 6.309314 9.072214 2.520362 2.522481 3.704560 7.600422 3.969248 4.756795 5.581175 1.784469 0.000000 4.994023 6.328805 2.800895 3.088097 4.282702 3.847964 2.203339 3.040820 4.202099 5.202026 5.144587 4.569564 1.102706 4.926167 7.487533 2.572075 3.116533 2.613613 6.177851 4.179554 5.046715 5.490116 1.787763 1.785177 0.000000 6.619469 2.713680 5.755306 4.477489 4.825884 6.792452 6.194648 3.276026 2.165378 4.198850 2.851953 8.213525 6.224446 1.104898 4.082367 5.790748 7.263494 3.520786 4.959661 8.434851 8.651426 8.890406 6.901705 6.822162 5.299621 0.000000 6.614471 2.696148 5.756904 4.480560 4.822279 6.791462 6.213824 3.282158 2.164426 4.189850 2.841826 8.209979 6.637101 1.104668 4.063593 5.602768 7.178470 3.532730 4.946642 8.603091 8.452188 8.907579 7.436330 7.197399 5.908304 1.764319 0.000000 6.597238 3.839619 5.125496 4.072924 4.870702 6.352427 5.214095 2.661059 2.171878 4.671530 3.477116 7.661417 5.362152 1.101921 5.313443 4.570781 6.233325 2.402203 5.636020 7.846618 7.914315 8.494577 6.243414 5.767772 4.562008 1.792944 1.793202 0.000000 6.743607 2.051846 7.474517 6.093597 5.348930 7.888804 8.584131 5.707125 4.422157 3.958499 3.323578 9.349665 9.006532 4.551882 1.097986 8.418225 9.478329 6.579234 3.686405 9.923391 9.864732 9.596568 9.392216 9.903049 8.293534 4.264737 4.246441 5.647005 0.000000 5.412685 2.134149 6.478823 5.204310 4.237678 6.698476 7.730082 5.157373 4.124978 2.891489 2.792374 8.102030 8.390135 4.751904 1.105435 7.625553 8.493406 6.151946 2.400469 8.809916 8.547948 8.265034 8.729500 9.340842 7.864273 4.836464 4.473370 5.815173 1.803976 0.000000 5.407710 2.134411 6.476380 5.198796 4.231526 6.695385 7.717289 5.153952 4.123365 2.885316 2.789088 8.102696 8.061933 4.753856 1.105521 7.773510 8.570575 6.149094 2.395041 8.639303 8.749243 8.240474 8.267515 9.052318 7.408288 4.493514 4.819571 5.820506 1.803784 1.818652 0.000000 C12H16NOS(1+) 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 0 206.19949999999994 AuxInfo=1/0/N:13,14,12,15,7,8,10,9,6,4,11,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31SONC3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1s3;s3;s4;s8;s5;s2s9s10;s6;s7;s9;s2;s7;s7;s8;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9122292 0.3522272 0.2623343 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= 8001 NPrTT= 39702 LenC2= 7302 LenP2D= 23852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.52D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -993.525601064885 -993.271658833394 0.253942231491 -993.515500257004 -0.243841423610 -993.320702489858 0.194797767146 -993.814676848908 -0.493974359050 -993.807855976972 0.006820871937 -993.823617252623 -0.015761275651 -993.824010630088 -0.000393377465 -993.824085277246 -0.000074647158 -993.824091576602 -0.000006299356 -993.824149844860 -0.000058268259 -993.824149229076 0.000000615784 -993.824150154343 -0.000000925267 -993.824150325959 -0.000000171616 -993.824150359944 -0.000000033985 -993.824150365991 -0.000000006047 -993.824150366202 -0.000000000211 -993.824150366232 -0.000000000030 -993.824150366208 0.000000000024 -993.824150366 19 9.898312147829e+02 -4.515019786800e+03 1.430594089462e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122597. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.05D-15 1.04D-09 XBig12= 7.74D+02 2.21D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.05D-15 1.04D-09 XBig12= 2.56D+02 2.71D+00. 93 vectors produced by pass 2 Test12= 8.05D-15 1.04D-09 XBig12= 9.59D-01 1.16D-01. 93 vectors produced by pass 3 Test12= 8.05D-15 1.04D-09 XBig12= 3.63D-04 2.52D-03. 56 vectors produced by pass 4 Test12= 8.05D-15 1.04D-09 XBig12= 3.25D-08 1.41D-05. 8 vectors produced by pass 5 Test12= 8.05D-15 1.04D-09 XBig12= 2.41D-12 1.82D-07. 2 vectors produced by pass 6 Test12= 8.05D-15 1.04D-09 XBig12= 9.26D-16 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 438 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.345 9.759 164.762 3.998 -4.298 83.675 498.371 41.589 334.639 13.420 -17.879 132.638 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1740.200S 2017-08-22T10:09:21.000+02:00 -88.28919 -18.92304 -14.24554 -10.15310 -10.10694 -10.10495 -10.09767 -10.09765 -10.06172 -10.06136 -10.05761 -10.05514 -10.05499 -10.02893 -10.00003 -7.89050 -5.91246 -5.90768 -5.90172 -1.10178 -1.09383 -0.94137 -0.91864 -0.86512 -0.84688 -0.82529 -0.81234 -0.76869 -0.74320 -0.73870 -0.70539 -0.68565 -0.65353 -0.61932 -0.60784 -0.59000 -0.57822 -0.56511 -0.55390 -0.53599 -0.53434 -0.53281 -0.52294 -0.50798 -0.50146 -0.49702 -0.49147 -0.48347 -0.47920 -0.46954 -0.45681 -0.45560 -0.44424 -0.44284 -0.42193 -0.40966 -0.40494 -0.35726 -0.32885 -0.23466 -0.17833 -0.17309 -0.16034 -0.11350 -0.07562 -0.06494 -0.05668 -0.04427 -0.03176 -0.02611 -0.02082 -0.01699 -0.01107 -0.00472 0.00118 0.01647 0.02108 0.03022 0.03520 0.04277 0.04782 0.05316 0.06197 0.06592 0.07222 0.07820 0.08118 0.08551 0.08861 0.10234 0.11347 0.11959 0.12405 0.12914 0.14128 0.14368 0.15269 0.15962 0.16439 0.16734 0.17660 0.18285 0.18456 0.19957 0.21103 0.21462 0.22805 0.22970 0.24360 0.24618 0.25410 0.25706 0.27058 0.27657 0.28657 0.29852 0.30664 0.30887 0.32222 0.33576 0.35116 0.37281 0.39223 0.39457 0.40638 0.41744 0.43699 0.45700 0.46598 0.49654 0.52506 0.54055 0.54153 0.56868 0.59016 0.63449 0.66812 0.69315 0.71702 0.74126 0.74739 0.76355 0.77798 0.79837 0.81589 0.84138 0.85739 0.89754 0.90156 0.91449 0.92647 0.94144 0.94461 0.95176 0.96017 0.96801 0.97691 0.98338 1.00023 1.00930 1.02404 1.05210 1.07944 1.09034 1.13395 1.18147 1.21423 1.26054 1.27775 1.37628 1.67871 4.92535 4.95779 5.06115 7.35065 22.14866 22.26861 22.37239 22.40049 22.40320 22.46539 22.46853 22.48566 22.52178 22.52667 22.59866 22.65299 31.33523 41.43480 191.62453 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 S O N C 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 0.389425 -0.235748 -0.149529 0.722806 -0.451056 -0.022864 -0.386266 -0.506582 0.374570 -0.420449 0.204130 -0.717134 -0.636574 -0.769678 -0.531410 0.259145 0.260147 0.270998 0.279854 0.271781 0.278507 0.276969 0.232481 0.260646 0.249341 0.261202 0.261902 0.225338 0.273787 0.237342 0.236920 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O N C C C C C C C C C C C C 0.389425 -0.235748 -0.149529 0.722806 -0.451056 -0.022864 0.133026 -0.235583 0.374570 -0.140596 0.204130 0.110122 0.105894 -0.021236 0.216639 1.00000 -1.60607764e+00 -1.29423246e-01 -8.74078273e-02 2.47344631e+02 9.75892477e+00 1.64761566e+02 3.99772217e+00 -4.29816986e+00 8.36747148e+01 -0.0008 0.0004 0.0007 3.1404 6.2037 9.4759 59.2690 73.6083 93.7388 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.2647 73.5939 93.7302 123.2181 140.0087 144.9847 148.5310 165.4356 191.6789 201.7056 227.7680 241.6682 270.5521 295.7063 317.3568 363.1496 370.3137 383.9330 428.5340 440.2405 451.1494 512.7361 555.7347 577.7309 605.3172 666.5203 671.3117 720.9658 733.8747 765.0162 806.9154 841.3052 870.5226 881.5417 958.4611 982.5039 1001.5120 1018.4811 1020.4128 1047.2345 1075.5549 1096.4003 1112.0957 1140.0418 1154.2649 1170.5611 1187.5288 1252.9226 1256.0407 1272.5136 1312.8544 1346.8863 1399.7325 1404.4752 1407.7285 1409.5887 1413.1264 1437.6648 1451.4068 1457.1245 1460.0472 1463.1562 1470.8651 1471.1163 1473.5097 1477.7836 1482.3038 1496.4593 1516.7229 1573.3340 1613.3380 2982.1754 2987.6281 2995.4351 3004.1346 3046.6050 3068.3161 3074.8040 3081.9228 3094.4904 3106.8799 3107.9415 3115.8107 3119.2493 3152.5495 3160.8841 3183.1225 3.3953 2.7022 3.3235 2.2624 2.6336 1.1416 1.3597 2.9735 1.7377 1.2899 1.8306 2.0502 3.1873 3.3861 2.3404 5.0269 6.6559 4.6459 4.0185 2.8588 5.5446 5.6774 4.9811 5.3687 4.1023 5.2668 5.1314 3.6450 3.1782 3.4745 1.2958 1.5635 1.4015 3.7584 3.1361 2.3944 2.7806 1.6590 1.5332 1.5529 2.5954 2.0130 1.2580 1.7292 1.4325 2.8173 2.9548 2.6566 1.7757 1.3639 2.4188 1.5017 2.0293 1.2369 1.5537 1.7599 1.8916 1.3670 1.0436 1.1609 1.0562 1.1358 1.5981 1.0878 1.0489 1.3782 1.1109 1.7929 1.8713 8.9979 6.3457 1.0324 1.0400 1.0373 1.0365 1.0617 1.0973 1.0964 1.1055 1.1018 1.1003 1.1009 1.0989 1.1020 1.1009 1.0925 1.0925 0.0070 0.0086 0.0172 0.0202 0.0304 0.0141 0.0177 0.0479 0.0376 0.0309 0.0560 0.0705 0.1375 0.1744 0.1389 0.3906 0.5378 0.4035 0.4348 0.3265 0.6649 0.8794 0.9064 1.0558 0.8856 1.3786 1.3625 1.1163 1.0085 1.1981 0.4971 0.6520 0.6258 1.7208 1.6974 1.3618 1.6432 1.0139 0.9406 1.0034 1.7690 1.4257 0.9167 1.3242 1.1245 2.2744 2.4551 2.4571 1.6505 1.3012 2.4563 1.6050 2.3426 1.4375 1.8140 2.0602 2.2256 1.6647 1.2953 1.4523 1.3266 1.4327 2.0370 1.3871 1.3418 1.7733 1.4382 2.3656 2.5364 13.1230 9.7315 5.4097 5.4695 5.4838 5.5112 5.8063 6.0865 6.1072 6.1866 6.2163 6.2575 6.2654 6.2859 6.3174 6.4468 6.4310 6.5217 2.4060 0.0616 2.6045 0.1888 2.3155 0.1222 4.1018 3.4667 1.6444 0.2428 0.4819 1.2280 1.3302 0.0942 0.1496 3.4128 0.8938 2.7147 1.2419 7.9697 10.9075 8.5431 5.1367 1.9385 3.7635 0.5133 3.5779 2.8664 0.0867 12.3090 1.9890 23.7383 21.6332 4.6494 7.0249 32.7748 50.3973 3.1011 6.8707 8.2552 6.0089 14.2627 0.0031 8.7928 5.1380 18.8948 4.9792 227.4297 38.6136 16.7538 32.3735 26.6034 7.6710 9.3171 22.6953 32.9735 9.2837 38.7032 16.0476 34.4911 31.5013 78.3437 3.2182 24.6680 20.4167 37.2966 16.9491 42.8733 53.9400 19.1100 103.7346 33.8106 0.3515 5.2095 5.4312 9.3990 1.2345 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