Gaussian 09 GINC-KIMIK2105 CBGUSER 000005332 EM64L-G09RevD.01 14-Apr-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 268.2076999999998 0 1 AuxInfo=1/0/N:19,14,15,10,11,16,18,13,9,12,17,7,6,8,5,2,3,4,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:31SO1O1ONN2NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;s1;;;;s1;s9;s9;s5s6;s7;s10s13;s11s13;s12;s4s8s16;s6s8;s4;s5;s10;s11;s14;s15;s16;s7;s7;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1951.inp" -scrdir="/scratch/" chk=000005332.chk nprocshared=8 mem=21GB #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 000005332 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 18 19 19 19 2 3 5 9 17 19 12 20 12 18 13 26 27 17 18 10 11 14 21 15 22 16 14 15 23 24 17 25 28 29 30 31 1.4583 1.4577 1.7229 1.746 1.3697 1.4228 1.4382 1.0288 1.3446 1.3467 1.4103 1.0113 1.0114 1.3492 1.3467 1.3948 1.3949 1.3949 1.0863 1.3949 1.0863 1.3745 1.3949 1.3949 1.087 1.087 1.3801 1.0827 1.0831 1.094 1.0951 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 17 1 1 12 12 13 13 26 17 1 1 10 9 9 14 9 9 15 5 5 6 7 7 14 10 10 13 11 11 13 12 12 17 4 4 8 6 6 8 4 4 4 29 29 30 1 1 1 1 1 1 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 3 5 9 5 9 9 19 12 20 20 18 26 27 27 18 10 11 11 14 21 21 15 22 22 6 16 16 14 15 15 13 23 23 13 24 24 17 25 25 8 16 16 8 28 28 29 30 31 30 31 31 118.802 108.0797 107.7385 109.5508 108.6753 102.8074 116.7645 118.0745 114.9984 114.0905 114.5531 120.0357 120.0409 119.9223 114.9573 120.0003 119.9998 119.9999 119.9969 121.2901 118.7111 120.0011 121.3057 118.6933 115.8435 119.6167 124.5398 120.0402 119.967 119.9927 120.0069 119.3135 120.6796 120.0025 119.2989 120.6986 115.2586 122.7342 122.0071 117.0568 119.1956 123.7476 126.9435 116.5287 116.5278 107.9155 111.0233 111.0059 107.943 107.9262 110.8783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 3 3 5 5 19 19 17 17 17 1 1 20 20 18 18 12 12 26 26 27 27 18 18 17 17 1 1 11 11 1 1 10 10 9 9 21 21 9 9 22 22 5 5 6 6 7 7 15 15 7 7 14 14 12 12 25 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 5 5 5 5 5 5 9 9 9 9 9 9 17 17 19 19 19 12 12 12 12 12 12 18 18 13 13 13 13 17 17 18 18 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 12 20 12 20 12 20 10 11 10 11 10 11 8 16 29 30 31 6 16 6 16 5 16 8 28 14 15 14 15 4 16 6 28 14 21 14 21 15 22 15 22 13 23 13 23 13 24 13 24 17 25 17 25 10 23 10 23 11 24 11 24 4 8 4 8 165.8027 26.4153 -63.3726 157.24 52.0438 -87.3436 -24.0017 156.0554 -153.9479 26.1092 90.0062 -89.9367 -0.0101 -179.9981 -179.9916 61.9021 -61.9157 67.5102 -112.5126 -152.7491 27.2281 179.9918 0.0158 0.0109 179.9346 -0.2172 179.8481 -179.85 0.2152 -179.9926 -0.0053 -0.0158 -179.9395 -179.9315 -0.4452 0.0114 179.4977 179.947 -0.0242 0.0041 -179.9672 -0.0258 179.8867 -179.5253 0.3872 -0.0052 -179.9817 179.9668 -0.0097 179.9911 0.1192 -0.0338 -179.9057 -179.91 0.1787 0.0247 -179.8866 179.9256 -0.0983 -0.0092 179.967 -179.985 0.0279 -0.112 179.9009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 186 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= 10153 NPrTT= 51794 LenC2= 9052 LenP2D= 29136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.29D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.01054 0.01109 0.01381 0.01463 0.01556 0.01556 0.01870 0.01973 0.02082 0.02122 0.02154 0.02157 0.02159 0.02160 0.02163 0.02177 0.02289 0.02369 0.02405 0.02410 0.02539 0.02840 0.05530 0.08877 0.09947 0.10446 0.10815 0.10876 0.12970 0.14313 0.15454 0.15974 0.15999 0.16000 0.16000 0.16005 0.16009 0.16015 0.16036 0.16116 0.16341 0.17148 0.20786 0.22042 0.22842 0.22880 0.23861 0.24028 0.24332 0.25000 0.25008 0.25088 0.25549 0.27704 0.27932 0.30521 0.34224 0.34260 0.34406 0.35149 0.35164 0.35223 0.35312 0.35634 0.35670 0.41040 0.42193 0.42342 0.42676 0.44057 0.44859 0.45741 0.45756 0.46278 0.46439 0.46509 0.47001 0.47649 0.48370 0.51750 0.53027 0.53823 0.55550 0.56529 0.63619 0.90227 RFO step: Lambda=-5.10056916D-07. 1 2 3 0.00249676 0.00000431 0.00000000 0.00000368 0.00000341 0.00000341 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 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 3.07917 3.05765 3.54916 3.51014 2.60714 2.79858 2.61831 1.94112 2.61150 2.56044 2.62426 1.92016 1.92017 2.58159 2.57786 2.65880 2.65744 2.65451 2.06836 2.65273 2.06581 2.68165 2.70086 2.70224 2.07087 2.07089 2.67016 2.06324 2.06862 2.07781 2.08359 2.08359 2.11116 1.71928 1.89832 1.93103 1.92844 1.85056 2.04084 2.15985 1.90041 2.11332 2.02649 2.11154 2.11071 2.06091 2.01355 2.05033 2.08046 2.15131 2.06374 2.09940 2.11981 2.06173 2.09550 2.12584 2.03823 2.11843 2.12583 2.10162 2.10074 2.08082 2.10300 2.08887 2.09130 2.10575 2.08760 2.08982 2.02850 2.14761 2.10708 2.08462 2.04716 2.15135 2.22037 2.03340 2.02942 1.81735 1.92909 1.92939 1.94208 1.94207 1.90308 -2.95845 -0.30146 -0.72883 1.92817 1.36261 -2.26358 -0.22327 2.86982 -2.57933 0.51377 1.61073 -1.57936 0.01542 -3.11542 3.13256 1.04538 -1.06332 -0.42103 2.75995 -3.02199 0.15899 -3.10106 0.00097 0.01685 -3.12809 -0.00077 -3.13801 3.13378 -0.00347 -3.13733 -0.00716 -0.01388 3.13106 3.09513 -0.02351 0.00417 -3.11447 -3.09095 0.06681 -0.00082 -3.12624 -0.00211 -3.13730 3.11625 -0.01894 -0.00458 3.14074 3.12055 -0.01732 3.08133 -0.05859 -0.01889 3.12438 -3.14036 -0.00517 -0.00306 3.13212 -3.13939 -0.00152 0.00650 -3.13882 -3.13046 0.02233 0.00950 -3.12090 -0.00014 -0.00022 0.00023 -0.00001 0.00001 0.00002 -0.00003 0.00004 0.00007 -0.00003 -0.00008 0.00001 0.00001 0.00001 0.00002 0.00004 0.00004 -0.00007 0.00001 -0.00006 0.00001 0.00003 0.00005 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00008 -0.00004 -0.00002 -0.00009 -0.00006 0.00016 0.00006 0.00009 -0.00008 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00006 -0.00003 -0.00003 0.00001 -0.00003 0.00002 0.00003 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00004 0.00003 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00059 -0.00033 0.00194 -0.00054 0.00003 -0.00020 -0.00018 0.00007 0.00011 0.00000 -0.00017 0.00001 0.00001 0.00006 0.00000 0.00020 0.00007 -0.00013 0.00005 -0.00011 0.00007 0.00017 0.00011 0.00014 0.00003 0.00002 -0.00004 0.00005 0.00002 0.00002 0.00007 0.00006 -0.00001 0.00013 -0.00016 -0.00076 0.00015 0.00076 0.00007 -0.00079 -0.00087 0.00036 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00014 0.00013 -0.00027 0.00009 -0.00010 0.00000 0.00023 -0.00024 0.00001 -0.00020 0.00027 -0.00008 0.00006 0.00007 -0.00013 0.00011 -0.00015 0.00005 -0.00002 0.00000 0.00002 0.00001 -0.00008 0.00006 0.00001 -0.00003 0.00002 0.00003 -0.00010 0.00006 0.00007 0.00010 0.00012 0.00002 0.00000 -0.00028 0.00090 -0.00147 0.00061 -0.00176 0.00082 -0.00155 -0.00036 -0.00049 -0.00034 -0.00047 0.00005 -0.00008 0.00035 0.00061 -0.00020 -0.00032 -0.00011 -0.00185 -0.00172 0.00115 0.00128 0.00028 0.00015 -0.00025 0.00081 0.00005 0.00004 0.00008 0.00007 -0.00002 -0.00029 0.00032 -0.00074 -0.00032 -0.00005 -0.00019 0.00008 0.00036 0.00028 0.00024 0.00015 0.00003 -0.00005 -0.00024 -0.00033 -0.00012 -0.00007 -0.00004 0.00002 -0.00029 -0.00080 -0.00015 -0.00066 0.00006 0.00014 0.00007 0.00016 -0.00001 -0.00007 -0.00002 -0.00008 -0.00005 0.00022 0.00045 0.00072 -0.00010 0.00001 0.00110 0.00006 -0.00002 0.00010 0.00016 0.00012 0.00009 -0.00005 -0.00005 0.00001 0.00001 -0.00007 0.00005 -0.00005 0.00003 -0.00005 -0.00002 -0.00004 -0.00001 -0.00005 0.00003 -0.00001 0.00000 -0.00001 0.00008 -0.00004 -0.00001 -0.00006 -0.00001 -0.00002 0.00042 0.00002 0.00021 -0.00003 -0.00031 -0.00039 0.00010 -0.00017 -0.00037 -0.00076 -0.00006 0.00008 0.00007 -0.00015 0.00001 0.00023 -0.00024 0.00004 -0.00003 -0.00005 0.00008 -0.00003 -0.00004 0.00007 0.00009 -0.00010 0.00001 -0.00002 0.00004 -0.00001 0.00002 0.00012 -0.00014 0.00001 0.00006 -0.00008 0.00003 -0.00001 -0.00002 0.00004 0.00001 -0.00004 0.00005 0.00002 -0.00007 0.00000 -0.00006 -0.00004 0.00006 0.00009 -0.00006 0.00142 -0.00146 0.00191 -0.00097 0.00130 -0.00158 0.00017 0.00080 -0.00033 0.00031 0.00010 0.00074 0.00042 -0.00052 -0.00005 -0.00010 0.00004 -0.00076 -0.00067 0.00233 0.00241 0.00031 0.00022 0.00001 -0.00056 0.00001 -0.00002 0.00010 0.00006 -0.00049 0.00052 -0.00037 0.00020 0.00036 0.00018 -0.00030 -0.00047 -0.00044 -0.00050 0.00023 0.00018 0.00019 0.00009 0.00037 0.00027 -0.00007 0.00000 -0.00001 0.00006 -0.00017 0.00012 -0.00008 0.00021 -0.00007 0.00003 -0.00004 0.00006 0.00001 -0.00006 -0.00002 -0.00010 0.00067 -0.00031 0.00039 -0.00059 -0.00070 -0.00032 0.00303 -0.00048 0.00001 -0.00011 -0.00002 0.00019 0.00020 -0.00006 -0.00022 0.00002 0.00002 -0.00001 0.00005 0.00015 0.00011 -0.00018 0.00002 -0.00016 0.00006 0.00012 0.00013 0.00012 0.00003 0.00001 0.00004 0.00001 0.00001 -0.00004 0.00006 0.00004 0.00042 0.00015 0.00005 -0.00079 -0.00016 0.00037 0.00016 -0.00093 -0.00121 -0.00038 -0.00004 0.00009 0.00008 -0.00018 0.00000 0.00036 -0.00011 -0.00023 0.00006 -0.00014 0.00008 0.00020 -0.00028 0.00008 -0.00011 0.00018 -0.00007 0.00004 0.00011 -0.00015 0.00013 -0.00003 -0.00009 -0.00001 0.00006 -0.00005 0.00005 -0.00008 0.00004 0.00005 -0.00002 -0.00002 0.00008 -0.00007 -0.00001 0.00007 0.00004 0.00008 0.00008 0.00009 -0.00034 0.00232 -0.00292 0.00252 -0.00273 0.00212 -0.00313 -0.00019 0.00031 -0.00066 -0.00016 0.00015 0.00065 0.00077 0.00009 -0.00025 -0.00041 -0.00006 -0.00262 -0.00240 0.00348 0.00370 0.00059 0.00037 -0.00024 0.00025 0.00006 0.00001 0.00018 0.00013 -0.00050 0.00022 -0.00005 -0.00054 0.00004 0.00013 -0.00049 -0.00040 -0.00008 -0.00022 0.00047 0.00033 0.00022 0.00004 0.00013 -0.00006 -0.00019 -0.00006 -0.00005 0.00008 -0.00045 -0.00068 -0.00023 -0.00045 -0.00001 0.00017 0.00003 0.00022 0.00000 -0.00013 -0.00005 -0.00018 0.00062 -0.00009 0.00084 0.00013 3.07847 3.05733 3.55219 3.50966 2.60715 2.79847 2.61829 1.94131 2.61170 2.56038 2.62405 1.92018 1.92020 2.58158 2.57791 2.65895 2.65754 2.65433 2.06838 2.65257 2.06587 2.68177 2.70099 2.70236 2.07090 2.07090 2.67020 2.06325 2.06863 2.07777 2.08365 2.08364 2.11157 1.71943 1.89837 1.93025 1.92828 1.85093 2.04101 2.15892 1.89919 2.11295 2.02645 2.11164 2.11079 2.06074 2.01355 2.05070 2.08034 2.15108 2.06380 2.09926 2.11989 2.06193 2.09522 2.12592 2.03812 2.11861 2.12576 2.10166 2.10085 2.08067 2.10313 2.08884 2.09120 2.10575 2.08767 2.08977 2.02855 2.14753 2.10711 2.08467 2.04714 2.15133 2.22045 2.03332 2.02941 1.81742 1.92913 1.92947 1.94216 1.94216 1.90274 -2.95613 -0.30438 -0.72631 1.92544 1.36472 -2.26671 -0.22346 2.87013 -2.57999 0.51361 1.61088 -1.57871 0.01619 -3.11534 3.13230 1.04497 -1.06338 -0.42364 2.75755 -3.01851 0.16269 -3.10047 0.00135 0.01661 -3.12785 -0.00071 -3.13800 3.13395 -0.00334 -3.13784 -0.00694 -0.01393 3.13052 3.09517 -0.02337 0.00368 -3.11486 -3.09103 0.06659 -0.00035 -3.12592 -0.00189 -3.13726 3.11637 -0.01900 -0.00477 3.14068 3.12050 -0.01724 3.08088 -0.05926 -0.01912 3.12393 -3.14037 -0.00500 -0.00303 3.13233 -3.13939 -0.00166 0.00646 -3.13900 -3.12984 0.02224 0.01034 -3.12077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000225 0.000041 0.007656 0.002497 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.047690e-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 1 1 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 18 19 19 19 2 3 5 9 17 19 12 20 12 18 13 26 27 17 18 10 11 14 21 15 22 16 14 15 23 24 17 25 28 29 30 31 1.6294 1.618 1.8781 1.8575 1.3796 1.4809 1.3856 1.0272 1.3819 1.3549 1.3887 1.0161 1.0161 1.3661 1.3641 1.407 1.4063 1.4047 1.0945 1.4038 1.0932 1.4191 1.4292 1.43 1.0959 1.0959 1.413 1.0918 1.0947 1.0995 1.1026 1.1026 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 17 1 1 12 12 13 13 26 17 1 1 10 9 9 14 9 9 15 5 5 6 7 7 14 10 10 13 11 11 13 12 12 17 4 4 8 6 6 8 4 4 4 29 29 30 1 1 1 1 1 1 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 3 5 9 5 9 9 19 12 20 20 18 26 27 27 18 10 11 11 14 21 21 15 22 22 6 16 16 14 15 15 13 23 23 13 24 24 17 25 25 8 16 16 8 28 28 29 30 31 30 31 31 120.9604 98.5076 108.7658 110.6401 110.4917 106.0295 116.9317 123.7504 108.8853 121.0845 116.1093 120.9825 120.9346 118.0817 115.3677 117.4755 119.2013 123.2608 118.2436 120.2868 121.4561 118.1285 120.063 121.8018 116.7821 121.3772 121.8009 120.4139 120.3635 119.2221 120.493 119.6835 119.8224 120.6508 119.6109 119.738 116.2245 123.0489 120.7266 119.4401 117.2936 123.2633 127.2178 116.505 116.2769 104.1263 110.5289 110.5457 111.273 111.2725 109.0386 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 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 2 2 3 3 9 9 2 2 3 3 5 5 19 19 17 17 17 1 1 20 20 18 18 12 12 26 26 27 27 18 18 17 17 1 1 11 11 1 1 10 10 9 9 21 21 9 9 22 22 5 5 6 6 7 7 15 15 7 7 14 14 12 12 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 5 5 5 5 5 5 9 9 9 9 9 9 17 17 19 19 19 12 12 12 12 12 12 18 18 13 13 13 13 17 17 18 18 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 12 20 12 20 12 20 10 11 10 11 10 11 8 16 29 30 31 6 16 6 16 5 16 8 28 14 15 14 15 4 16 6 28 14 21 14 21 15 22 15 22 13 23 13 23 13 24 13 24 17 25 17 25 10 23 10 23 11 24 11 24 4 8 4 -169.507 -17.2724 -41.7587 110.4758 78.0716 -129.6938 -12.7927 164.4284 -147.7845 29.4366 92.2882 -90.4907 0.8835 -178.5007 179.4822 59.8958 -60.9235 -24.1231 158.1336 -173.147 9.1097 -177.6774 0.0557 0.9654 -179.2266 -0.0439 -179.7947 179.5522 -0.1986 -179.7559 -0.4104 -0.7952 179.3965 177.3379 -1.3468 0.2389 -178.4458 -177.0987 3.8281 -0.0473 -179.1205 -0.1207 -179.7539 178.5478 -1.0853 -0.2621 179.9513 178.7941 -0.9924 176.5472 -3.3567 -1.0823 179.0138 -179.9291 -0.2965 -0.1755 179.4571 -179.8736 -0.0873 0.3727 -179.8411 -179.3619 1.2795 0.5443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.2076999999998 AuxInfo=1/0/N:19,14,15,10,11,16,18,13,9,12,17,7,6,8,5,2,3,4,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:31SO1O1ONN2NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;s1;;;;s1;s9;s9;s5s6;s7;s10s13;s11s13;s12;s4s8s16;s6s8;s4;s5;s10;s11;s14;s15;s16;s7;s7;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.458277 0.000000 1.457748 2.509972 0.000000 5.958603 7.020126 6.552705 0.000000 1.722909 2.579618 2.602767 4.800750 0.000000 3.225836 4.553169 3.086963 4.098936 2.358439 0.000000 5.946041 6.539903 6.559814 6.317098 6.546706 6.903260 0.000000 5.185088 6.501220 5.276655 2.318994 4.156528 2.409841 6.804605 0.000000 1.745963 2.593534 2.608327 5.428678 2.711172 3.743569 4.200079 5.025918 0.000000 2.725649 2.943050 3.851301 5.791356 3.502053 4.908971 3.705436 5.908137 1.394804 0.000000 2.725710 3.846322 2.973135 5.185968 3.501402 3.624080 3.704770 4.542193 1.394886 2.415942 0.000000 2.714587 3.883089 3.205120 3.590178 1.438169 1.344610 6.323637 2.718825 3.101187 4.012034 3.354828 0.000000 4.535775 5.170419 5.189918 5.697171 5.196002 5.694084 1.410267 5.941144 2.789812 2.416097 2.415998 5.084479 0.000000 4.023822 4.320285 4.989815 5.918628 4.699680 5.770643 2.429834 6.318385 2.415908 1.394890 2.789625 4.920552 1.394881 0.000000 4.023888 4.979678 4.348008 5.328081 4.699331 4.726330 2.428912 5.064645 2.416012 2.789744 1.394869 4.401391 1.394850 2.415890 0.000000 3.701959 4.727601 4.421793 2.371697 2.431318 2.406841 5.949459 2.407046 3.570003 4.127243 3.742620 1.374480 4.883567 4.752258 4.422624 0.000000 4.826496 5.989587 5.289965 1.369715 3.659634 2.729356 6.219718 1.349212 4.526204 5.150751 4.302931 2.326516 5.350954 5.531776 4.752760 1.380090 0.000000 4.451570 5.820992 4.263896 3.522966 3.571208 1.346732 7.075959 1.346687 4.622970 5.731192 4.178319 2.264199 6.041186 6.356597 5.002066 2.685130 2.273159 0.000000 7.133298 8.291519 7.546936 1.422776 6.027546 4.894735 7.013913 2.625047 6.562230 7.005842 6.091597 4.702106 6.572023 7.010166 6.096935 3.650754 2.378149 3.971686 0.000000 2.350518 2.699852 3.480997 4.893754 1.028793 3.215832 6.786834 4.687007 3.177477 3.582720 4.162995 2.081972 5.481344 4.775846 5.225401 2.598519 3.945247 4.314262 6.220976 0.000000 2.891527 2.592316 4.201184 6.302938 3.574030 5.399166 4.568267 6.542291 2.167784 1.086267 3.408837 4.374699 3.391590 2.140444 3.875791 4.506018 5.684046 6.343936 7.608743 3.392298 0.000000 2.891859 4.205092 2.631018 5.283834 3.576669 3.094389 4.567186 4.162963 2.168020 3.408937 1.086268 3.243012 3.391394 3.875689 2.140232 3.865659 4.246906 3.573213 6.046826 4.425059 4.321524 0.000000 4.873225 4.928674 5.941924 6.511646 5.481317 6.731942 2.670872 7.185806 3.396350 2.147581 3.876609 5.780395 2.162102 1.087041 3.405556 5.485506 6.284675 7.316501 7.619464 5.390467 2.448941 4.962715 0.000000 4.873056 5.935639 4.960450 5.528193 5.480922 5.075255 2.669685 5.116117 3.396282 3.876657 2.147348 4.977941 2.162217 3.405623 1.086972 4.969962 5.020764 5.106678 6.058782 6.089663 4.962745 2.448340 4.311644 0.000000 3.916309 4.669487 4.919826 2.636759 2.692194 3.388954 5.791220 3.386827 3.654098 3.839575 4.085898 2.161255 4.776786 4.412778 4.628977 1.082748 2.158937 3.767874 4.049435 2.463048 4.043880 4.461032 4.971185 5.311249 0.000000 6.511745 6.931794 7.261276 6.833414 7.091285 7.669685 1.011306 7.559241 4.787328 4.023303 4.517823 6.967326 2.106975 2.635752 3.342355 6.508268 6.849270 7.889275 7.575779 7.204915 4.710308 5.453535 2.445032 3.676827 6.196573 0.000000 6.511117 7.244648 6.955058 6.471373 7.090465 7.132324 1.011389 6.840520 4.786838 4.518174 4.022057 6.710288 2.107096 3.343145 2.634432 6.337150 6.410979 7.147147 6.979602 7.426993 5.454293 4.708422 3.678039 2.443216 6.309429 1.751019 0.000000 5.134164 6.527939 4.658870 4.385212 4.426526 2.071143 7.749678 2.071093 5.378389 6.580223 4.787981 3.242435 6.757868 7.188040 5.594274 3.768184 3.250316 1.083054 4.565379 5.241991 7.236336 3.995660 8.188912 5.541251 4.850927 8.621478 7.717271 0.000000 7.953527 9.033346 8.476262 2.044212 6.841683 5.915238 7.281577 3.706479 7.275164 7.550361 6.848738 5.592132 7.003105 7.420352 6.705507 4.415176 3.281985 5.051176 1.094020 6.921141 8.112942 6.917331 7.903971 6.668490 4.595290 7.733590 7.244939 5.659029 0.000000 7.493771 8.673159 7.803394 2.083611 6.256275 4.914144 7.997468 2.615398 7.150075 7.712487 6.712250 4.894973 7.463540 7.859315 6.880807 3.997397 2.698114 3.885698 1.095095 6.472315 8.271615 6.535293 8.514266 6.838670 4.515885 8.593722 7.962073 4.339002 1.770391 0.000000 7.147418 8.393981 7.424132 2.083487 6.255974 4.914080 6.566028 2.615559 6.435761 6.956575 5.747598 4.894730 6.213030 6.854336 5.623789 3.997250 2.698005 3.885862 1.095209 6.590695 7.687745 5.630974 7.527554 5.410539 4.514992 7.211399 6.393295 4.338856 1.770295 1.803768 0.000000 0.4186174 0.2965332 0.2041287 -14.02795 -14.01874 -14.01186 -10.01914 -10.00279 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9.223194 6.718263 5.030178 2.521490 4.367670 0.000000 4.565329 5.094365 5.122499 2.619321 2.749657 3.448039 9.110134 3.424704 5.632533 6.339535 6.166942 2.212629 7.880202 7.439936 7.294843 1.091819 2.182908 3.817536 4.093547 2.557636 6.273055 5.934201 8.150195 7.912543 0.000000 6.618290 7.095978 7.482054 10.868011 7.408887 7.334760 1.016105 9.240493 4.788196 4.056318 4.557269 7.870827 2.100886 2.659975 3.372225 9.064742 9.641367 8.112010 11.650760 8.054189 4.789069 5.524002 2.469171 3.700543 9.664021 0.000000 6.623454 7.460193 7.178512 10.459745 7.410014 6.803811 1.016112 8.570375 4.786091 4.555358 4.054470 7.616022 2.100411 3.371695 2.658664 8.827351 9.197916 7.383459 11.075511 8.217013 5.521550 4.789179 3.702154 2.465810 9.585993 1.742696 0.000000 5.011237 6.567404 4.750194 4.457751 4.441292 2.087569 7.077688 2.093169 4.956593 6.155627 4.217171 3.307719 6.144116 6.662754 4.936250 3.820652 3.291630 1.094664 4.690781 5.358497 6.875569 3.431340 7.680826 4.848263 4.912038 7.973968 7.031463 0.000000 8.533054 9.458585 8.625046 2.048657 6.874743 6.000712 11.909337 3.795792 9.237610 10.126554 9.197078 5.678465 10.918220 10.928669 10.078602 4.433366 3.302961 5.154767 1.099531 7.026673 10.349804 8.660661 11.717244 10.276188 4.561211 12.587386 12.077049 5.788117 0.000000 7.754053 8.892847 7.569446 2.134041 6.342363 5.015595 11.127478 2.695497 8.433742 9.498000 8.202746 5.022755 10.122361 10.286903 9.110633 4.063243 2.741805 3.984842 1.102588 6.697397 9.854270 7.510276 11.183679 9.198677 4.549285 11.903850 11.207181 4.445126 1.817791 0.000000 7.885724 9.000971 8.018033 2.134253 6.342560 5.026240 10.496752 2.697621 8.263327 9.156746 8.032367 5.037510 9.612651 9.789435 8.752941 4.082907 2.749279 3.994102 1.102591 6.727133 9.534074 7.512342 10.597682 8.843393 4.576608 11.200242 10.578156 4.455056 1.817788 1.795702 0.000000 0.5865806 0.1741336 0.1491080 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= 215 215 215 216 216 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 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= 10153 NPrTT= 51794 LenC2= 8626 LenP2D= 27260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.22D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1267.09809525690 -1266.98132841713 0.116766839772 -1267.46403455935 -0.482706142216 -1267.53995692088 -0.075922361535 -1267.66817390471 -0.128216983829 -1267.68114061100 -0.012966706287 -1267.68435694019 -0.003216329196 -1267.68483766657 -0.000480726377 -1267.68491432563 -0.000076659057 -1267.68491667277 -0.000002347143 -1267.68484784254 0.000068830226 -1267.68484778162 0.000000060923 -1267.68484808705 -0.000000305433 -1267.68484817587 -0.000000088814 -1267.68484819667 -0.000000020805 -1267.68484819832 -0.000000001651 -1267.68484819837 -0.000000000048 -1267.68484819838 -0.000000000010 -1267.68484819841 -0.000000000027 -1267.68484820 19 1.264778768170e+03 -6.198913901165e+03 2.055144200958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082125. IVT= 169572 IEndB= 169572 NGot= 2818572288 MDV= 2512034836 LenX= 2512034836 LenY= 2511985111 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.17348851e-01 -3.88386006e+00 -7.48055265e-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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.042431331 -0.074812929 -0.012929683 0.102192948 0.070307645 -0.113259957 -0.021513096 0.061126239 0.146328280 0.019996389 0.005638843 -0.022621224 -0.053056090 -0.010007592 -0.025490434 -0.003767439 0.006694267 0.016201688 -0.004485659 0.018527277 -0.001956345 -0.006329936 -0.001844938 0.006010717 0.006897872 -0.039011417 0.004456184 0.004155676 -0.002782756 -0.011012566 -0.005661660 -0.003863314 0.010570311 0.031718181 0.037877124 -0.013024213 0.010189721 -0.044310112 0.004579592 0.005248013 0.009880895 -0.015373968 -0.009387530 0.008859986 0.013207222 0.004296260 -0.009005097 -0.022411887 -0.023639940 -0.022525774 0.002031693 -0.001074466 0.005204263 0.013899435 -0.020311326 -0.017926480 0.008957104 0.005035061 0.002391545 0.001875615 0.002326958 0.006091604 -0.003145784 -0.001665269 0.006247541 0.003600064 0.003140588 -0.003269015 -0.003643909 -0.001196153 -0.003431944 0.004470718 0.002227858 -0.003592014 -0.004554720 0.001952412 -0.003653581 -0.001396929 0.000063506 -0.003648455 0.002137171 -0.003119663 0.002631941 0.007104593 0.002919762 -0.002547481 -0.007529437 -0.003519480 0.003372302 0.005635585 -0.001202164 0.001381427 0.007285084 0.146328280 0.028812545 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1267.77052423172 -1267.77054517047 -0.000020938752 -1267.77053550349 0.000009666982 -1267.77054616069 -0.000010657200 -1267.77054653316 -0.000000372470 -1267.77054657984 -0.000000046682 -1267.77054659398 -0.000000014139 -1267.77054659494 -0.000000000964 -1267.77054659495 -0.000000000009 -1267.77054659498 -0.000000000029 -1267.77054659 10 1.262745824768e+03 -6.004352880670e+03 1.959844103550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082125. IVT= 169572 IEndB= 169572 NGot= 2818572288 MDV= 2512034836 LenX= 2512034836 LenY= 2511985111 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.308661 -18.806675 -18.767500 -18.762909 -14.042906 -14.033527 -14.006584 -14.005537 -10.009009 -10.001771 -9.978859 -9.972181 -9.951480 -9.948353 -9.934053 -9.931029 -9.924616 -9.923829 -9.923483 -7.898671 -5.918336 -5.917308 -5.915824 -0.991478 -0.980103 -0.915271 -0.882467 -0.867268 -0.858002 -0.800684 -0.793797 -0.725825 -0.705489 -0.701459 -0.656844 -0.633264 -0.612213 -0.583525 -0.578491 -0.552737 -0.509670 -0.507216 -0.497758 -0.495783 -0.465443 -0.452964 -0.435770 -0.428178 -0.422523 -0.420006 -0.413406 -0.400392 -0.398987 -0.391729 -0.384855 -0.378831 -0.369430 -0.365314 -0.331099 -0.327548 -0.304628 -0.301766 -0.298647 -0.267001 -0.252596 -0.249603 -0.247226 -0.241523 -0.237216 -0.230806 -0.216593 -0.214306 -0.199399 -0.096828 -0.067194 -0.063671 -0.055466 -0.046600 -0.014817 0.009571 0.021938 0.041856 0.043575 0.068595 0.076032 0.085358 0.088608 0.093130 0.099496 0.122564 0.133132 0.141826 0.145523 0.153493 0.159223 0.164662 0.175787 0.176303 0.201440 0.204466 0.207829 0.216239 0.225996 0.229984 0.244447 0.252369 0.258153 0.262430 0.271544 0.281865 0.290854 0.295441 0.303857 0.312437 0.317205 0.324251 0.325914 0.328095 0.330004 0.340175 0.351451 0.360536 0.367231 0.378383 0.386549 0.387787 0.390927 0.397801 0.400753 0.407909 0.415984 0.424547 0.433216 0.439307 0.448562 0.460433 0.473847 0.487869 0.488289 0.495573 0.514480 0.542372 0.555326 0.569027 0.571925 0.590132 0.600710 0.608070 0.613603 0.618238 0.640200 0.640428 0.659337 0.665363 0.673940 0.699164 0.722385 0.736221 0.753993 0.769714 0.773103 0.777177 0.784657 0.798566 0.805135 0.835154 0.853618 0.871828 0.876138 0.878970 0.889071 0.906843 0.915479 0.938933 0.945600 0.970582 0.990018 1.013366 1.019384 1.035858 1.053140 1.055214 1.086074 1.098662 1.121685 1.148255 1.188724 1.201940 1.224209 1.284541 1.326284 1.333899 1.380025 1.420216 1.429242 1.453744 1.495743 1.588924 1.754298 5.064337 5.093548 5.145382 7.388871 22.256897 22.308688 22.464565 22.500175 22.514478 22.517619 22.555938 22.609826 22.682143 22.688885 22.757788 31.468101 31.472569 31.519796 31.550135 41.433475 41.455153 41.534515 191.629623 121.098481 29.116235 29.118327 29.118775 22.045198 22.046803 22.045191 22.045326 15.956865 15.957465 15.958066 15.956161 15.953219 15.958471 15.954877 15.954619 15.955110 15.953507 15.954986 18.408819 17.471502 17.477140 17.477535 2.481425 2.554791 1.907305 2.843505 1.852085 2.057652 2.190699 1.621228 1.836804 1.917527 1.620067 1.806541 2.262083 1.673624 1.420639 1.785186 1.881979 1.571238 1.410304 1.394494 1.546931 1.775835 1.941139 1.924992 1.377562 1.254077 1.608220 1.315942 1.476542 1.493275 1.748993 1.624423 1.421545 1.702876 1.064306 1.413534 1.381184 1.520518 1.999323 1.485196 2.100184 1.700210 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74105 1.22736 0.97806 1.00475 1.14773 0.58182 1.79585 1.79775 1.79644 0.20995 0.20889 0.20805 0.67766 0.71014 0.70452 0.47110 0.46952 0.28605 1.13285 0.85890 0.97876 1.01294 1.13572 1.15958 0.97082 0.45774 0.46311 0.37915 1.13288 0.85886 0.98350 1.01691 1.18093 1.13012 0.94597 0.46215 0.43311 0.34375 1.13235 0.85935 0.94869 0.89096 0.98613 1.24515 1.19769 0.16999 0.42897 0.40031 1.15940 0.83085 0.82533 0.85245 0.95756 1.10887 0.96283 0.24930 0.42207 0.27176 1.15972 0.83032 0.88392 0.75486 1.09834 0.89238 0.94962 0.24200 0.21816 0.06074 1.15903 0.83141 0.81185 0.75864 1.07179 1.05521 1.02914 0.35147 0.33119 0.28779 1.15971 0.83036 0.88349 0.73825 1.04607 0.94290 0.95753 0.14147 0.30697 0.06842 1.17438 0.81397 0.74636 0.56893 0.86235 0.81049 0.92358 0.12608 0.04381 0.02104 1.17440 0.81406 0.75656 0.54007 0.83491 0.86050 0.91501 0.06620 0.07950 0.18494 1.17441 0.81402 0.76132 0.52537 0.87605 0.84580 0.88506 0.13282 0.04176 0.08467 1.17443 0.81421 0.78160 0.22134 0.88090 0.79474 0.86746 -0.00801 0.12200 -0.00962 1.17447 0.81412 0.77378 0.30557 0.83483 0.80647 0.90632 -0.00965 0.02512 -0.14869 1.17431 0.81417 0.74528 0.53887 0.88257 0.87030 0.88176 0.21841 0.16906 0.09658 1.17431 0.81416 0.74508 0.54507 0.85902 0.87672 0.89996 0.13063 0.19879 0.16645 1.17423 0.81419 0.74243 0.51689 0.87450 0.86429 0.92402 0.05078 0.23252 0.23059 1.17446 0.81413 0.78923 0.23763 0.82607 0.82246 0.86698 0.00592 0.16546 0.05113 1.17447 0.81425 0.78563 0.46465 0.84112 0.78520 0.93189 0.20862 0.19031 0.14895 1.17438 0.81430 0.75277 0.67625 0.78857 0.92113 0.91604 0.12750 0.17564 0.16109 0.48220 0.17246 0.50686 0.20773 0.50501 0.20771 0.51341 0.25514 0.51357 0.25534 0.50742 0.23811 0.49390 0.19097 0.49383 0.19036 0.51578 0.24449 0.51347 0.25568 0.51006 0.24783 0.51027 0.24917 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 O O N N N N C C C C C C C C C C C H H H H H H H H H H H H 0.983302 -0.549572 -0.488189 -0.259575 -0.640418 -0.090069 -0.687528 -0.075166 -0.090987 -0.226160 -0.141288 0.360947 0.517662 -0.391317 -0.410185 -0.424453 0.246534 -0.345106 -0.507669 0.345338 0.285418 0.287284 0.231455 0.231096 0.254473 0.315124 0.315807 0.239736 0.230846 0.242102 0.240561 0.00000 6.28425506e-01 -2.81978360e+00 1.26409650e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5973 -7.1672 0.3213 7.3500 -85.9411 -118.7891 -111.8541 -23.7330 6.4575 -8.7609 19.5870 -13.2610 -6.3260 -23.7330 6.4575 -8.7609 2.6201 -49.9489 46.5162 38.2391 -123.0116 18.9006 9.9282 -11.9351 35.0544 -14.3951 -5475.1258 -1537.0542 -822.4676 -164.9262 -329.2050 -95.7697 173.1472 -314.0990 180.4962 -1071.3427 -1295.2086 -373.6819 48.4852 20.7728 -39.1605 0 -1267.7705466 5.761E-9 7.349E-5 14.5624739,-9.8592334,-4.7032406,-17.6448773,4.8009649,-6.5135342 C01 [X(C11H12N4O3S1)] 0.6284255 -2.8197836 0.1264097 @ 0.000241788 0.000270482 0.000117757 -0.000065946 -0.000095370 0.000089360 0.000015946 -0.000172962 -0.000149782 0.000027414 -0.000009876 0.000002908 -0.000244960 -0.000144092 -0.000014969 -0.000007017 0.000006042 0.000116158 -0.000066523 0.000099053 -0.000043644 0.000007230 0.000007658 0.000006744 -0.000003699 0.000138739 -0.000007536 0.000090695 -0.000129283 0.000012633 0.000048377 -0.000118017 0.000043231 0.000012485 0.000033268 -0.000087593 0.000089088 -0.000135417 0.000050946 -0.000064483 0.000115986 -0.000048238 -0.000075875 0.000088011 0.000004242 -0.000008777 -0.000032785 -0.000034380 -0.000035848 0.000046061 0.000012660 0.000039827 -0.000060243 -0.000058730 -0.000059984 0.000002190 -0.000071821 0.000012073 0.000088592 0.000000612 -0.000015051 0.000020408 -0.000000133 -0.000007600 0.000023635 -0.000010758 0.000008405 -0.000009519 -0.000000800 0.000005248 -0.000015288 -0.000004828 -0.000000935 0.000012149 0.000003826 0.000011984 -0.000018943 0.000007183 0.000015268 -0.000022680 -0.000002969 0.000002060 0.000023043 0.000010482 0.000016976 0.000003647 0.000007638 0.000009693 -0.000016282 0.000022169 0.000002140 0.000001792 0.000027629 268.2076999999998 AuxInfo=1/0/N:19,14,15,10,11,16,18,13,9,12,17,7,6,8,5,2,3,4,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:31SO1O1ONN2NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;s1;;;;s1;s9;s9;s5s6;s7;s10s13;s11s13;s12;s4s8s16;s6s8;s4;s5;s10;s11;s14;s15;s16;s7;s7;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000005332 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H12N4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.2076999999998 0 1 AuxInfo=1/0/N:19,14,15,10,11,16,18,13,9,12,17,7,6,8,5,2,3,4,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:31SO1O1ONN2NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;s1;;;;s1;s9;s9;s5s6;s7;s10s13;s11s13;s12;s4s8s16;s6s8;s4;s5;s10;s11;s14;s15;s16;s7;s7;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3394.inp" -scrdir="/scratch/" chk=000005332-Freq.chk nprocshared=8 mem=21GB #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 000005332 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000216 0.000080 0.072613 0.025457 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.687223e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1513.9923673856 222 516 222 73 73 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 0 268.2076999999998 AuxInfo=1/0/N:19,14,15,10,11,16,18,13,9,12,17,7,6,8,5,2,3,4,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:31SO1O1ONN2NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;s1;;;;s1;s9;s9;s5s6;s7;s10s13;s11s13;s12;s4s8s16;s6s8;s4;s5;s10;s11;s14;s15;s16;s7;s7;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629426 0.000000 1.618037 2.825901 0.000000 6.508845 7.415510 6.705998 0.000000 1.878135 2.662312 2.878859 4.826889 0.000000 3.123602 4.579748 3.248664 4.152884 2.356924 0.000000 6.040660 6.719425 6.770422 10.203368 6.849874 6.552403 0.000000 5.429187 6.732764 5.405325 2.371169 4.176383 2.435694 8.455741 0.000000 1.857485 2.837715 2.858769 7.271013 2.984003 3.444210 4.184471 5.834380 0.000000 2.800242 3.060746 4.062071 8.152698 3.761463 4.620592 3.727315 6.907705 1.406976 0.000000 2.824285 4.116663 3.199293 7.351407 3.765659 3.268331 3.727852 5.543102 1.406255 2.475364 0.000000 2.887672 3.990139 3.372639 3.659003 1.385552 1.381944 7.208228 2.792548 3.695267 4.665861 4.019743 0.000000 4.652126 5.380750 5.427662 9.122841 5.515552 5.361445 1.388700 7.429238 2.795771 2.460367 2.462123 5.946991 0.000000 4.110798 4.449604 5.206205 9.033379 4.987152 5.452161 2.445558 7.630420 2.413156 1.404706 2.843646 5.707892 1.429233 0.000000 4.125211 5.227804 4.564939 8.321645 4.990062 4.370322 2.445581 6.427434 2.410279 2.840383 1.403765 5.195429 1.429965 2.466376 0.000000 4.177735 5.038556 4.597549 2.384899 2.445604 2.447523 8.434103 2.445469 5.072859 5.933728 5.399309 1.419067 7.224060 6.956830 6.509582 0.000000 5.270062 6.322624 5.454490 1.379637 3.693761 2.773351 8.942915 1.366120 5.955678 6.908691 5.985386 2.404656 7.831254 7.785124 6.983163 1.412988 0.000000 4.463769 5.920206 4.380710 3.582549 3.576436 1.354928 7.282505 1.364143 4.677596 5.837618 4.245252 2.322425 6.230648 6.517103 5.146336 2.726052 2.307376 0.000000 7.695999 8.737370 7.742075 1.480945 6.119178 5.012027 10.938336 2.725065 8.318058 9.261498 8.193625 4.842589 9.951284 10.031809 9.060777 3.730368 2.438732 4.088905 0.000000 2.414830 2.561452 3.464202 4.999818 1.027199 3.300821 7.582835 4.812829 3.710218 4.248883 4.671758 2.108205 6.253041 5.540752 5.869914 2.680440 4.071594 4.421615 6.400399 0.000000 2.902499 2.563054 4.339623 8.341765 3.765594 5.136847 4.626634 7.373270 2.175059 1.094528 3.457185 4.891959 3.461726 2.185372 3.934342 6.052053 7.177422 6.416938 9.559579 3.987501 0.000000 2.939921 4.457784 2.808457 6.878761 3.751018 2.735289 4.628342 4.920562 2.170902 3.454532 1.093180 3.722978 3.464066 3.936277 2.187002 5.067635 5.500047 3.571788 7.625812 4.726188 4.341546 0.000000 4.967350 5.023928 6.158911 9.830123 5.775345 6.435787 2.688599 8.555552 3.410501 2.167649 3.939484 6.578486 2.191215 1.095855 3.460566 7.758915 8.634218 7.500330 10.860972 6.204164 2.518687 5.032116 0.000000 4.989673 6.212499 5.182675 8.643221 5.779048 4.752284 2.686867 6.573446 3.407593 3.936242 2.166031 5.776074 2.190969 3.459902 1.095867 7.035971 7.316813 5.283457 9.223194 6.718264 5.030178 2.521491 4.367671 0.000000 4.565329 5.094365 5.122500 2.619322 2.749657 3.448039 9.110134 3.424705 5.632532 6.339535 6.166943 2.212629 7.880202 7.439935 7.294843 1.091819 2.182908 3.817537 4.093548 2.557636 6.273056 5.934201 8.150195 7.912544 0.000000 6.618289 7.095978 7.482054 10.868011 7.408887 7.334760 1.016104 9.240493 4.788196 4.056318 4.557269 7.870828 2.100886 2.659975 3.372225 9.064741 9.641367 8.112010 11.650760 8.054189 4.789068 5.524002 2.469171 3.700542 9.664021 0.000000 6.623454 7.460194 7.178512 10.459745 7.410013 6.803811 1.016112 8.570375 4.786091 4.555357 4.054469 7.616023 2.100410 3.371695 2.658664 8.827351 9.197916 7.383459 11.075511 8.217013 5.521550 4.789179 3.702154 2.465810 9.585993 1.742695 0.000000 5.011238 6.567405 4.750195 4.457751 4.441292 2.087569 7.077688 2.093169 4.956593 6.155627 4.217171 3.307720 6.144116 6.662753 4.936249 3.820652 3.291631 1.094665 4.690781 5.358497 6.875569 3.431340 7.680826 4.848263 4.912039 7.973967 7.031463 0.000000 8.533054 9.458585 8.625046 2.048656 6.874743 6.000712 11.909337 3.795793 9.237610 10.126555 9.197079 5.678465 10.918220 10.928668 10.078602 4.433367 3.302961 5.154767 1.099531 7.026673 10.349804 8.660661 11.717244 10.276189 4.561212 12.587386 12.077049 5.788117 0.000000 7.754054 8.892848 7.569447 2.134040 6.342364 5.015596 11.127478 2.695497 8.433742 9.498000 8.202747 5.022755 10.122360 10.286903 9.110633 4.063244 2.741805 3.984842 1.102588 6.697397 9.854271 7.510276 11.183679 9.198678 4.549286 11.903850 11.207181 4.445127 1.817791 0.000000 7.885724 9.000971 8.018033 2.134253 6.342561 5.026240 10.496752 2.697621 8.263327 9.156746 8.032368 5.037510 9.612651 9.789435 8.752941 4.082907 2.749279 3.994102 1.102591 6.727133 9.534074 7.512342 10.597681 8.843393 4.576609 11.200242 10.578156 4.455056 1.817788 1.795702 0.000000 C11H12N4O3S 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 0 268.2076999999998 AuxInfo=1/0/N:19,14,15,10,11,16,18,13,9,12,17,7,6,8,5,2,3,4,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1,17.1/rA:31SO1O1ONN2NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;s1;;;;s1;s9;s9;s5s6;s7;s10s13;s11s13;s12;s4s8s16;s6s8;s4;s5;s10;s11;s14;s15;s16;s7;s7;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5865805 0.1741336 0.1491080 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= 10153 NPrTT= 51794 LenC2= 8626 LenP2D= 27260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.22D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1267.14353719241 -1266.68067117577 0.462866016646 -1267.24894007332 -0.568268897554 -1267.36253105067 -0.113590977345 -1267.68445857803 -0.321927527367 -1267.72316266561 -0.038704087580 -1267.76320175249 -0.040039086879 -1267.76974018378 -0.006538431287 -1267.77031731144 -0.000577127665 -1267.77047096152 -0.000153650080 -1267.77047697440 -0.000006012876 -1267.77047895569 -0.000001981293 -1267.77049417094 -0.000015215247 -1267.77049393545 0.000000235486 -1267.77049434544 -0.000000409990 -1267.77049457474 -0.000000229300 -1267.77049467676 -0.000000102020 -1267.77049468379 -0.000000007026 -1267.77049468415 -0.000000000365 -1267.77049468427 -0.000000000111 -1267.77049468426 0.000000000010 -1267.77049468 21 1.262746204390e+03 -6.004353454225e+03 1.959844387765e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082489. IVT= 169936 IEndB= 169936 NGot= 2818572288 MDV= 2512034472 LenX= 2512034472 LenY= 2511984747 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= 24753 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= 2818571752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921950. 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= 24753 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= 1.13D-14 1.04D-09 XBig12= 5.57D+02 1.00D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.13D-14 1.04D-09 XBig12= 2.01D+02 2.72D+00. 93 vectors produced by pass 2 Test12= 1.13D-14 1.04D-09 XBig12= 1.08D+00 1.34D-01. 93 vectors produced by pass 3 Test12= 1.13D-14 1.04D-09 XBig12= 8.24D-04 3.30D-03. 77 vectors produced by pass 4 Test12= 1.13D-14 1.04D-09 XBig12= 1.96D-07 5.21D-05. 18 vectors produced by pass 5 Test12= 1.13D-14 1.04D-09 XBig12= 2.21D-11 4.36D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.04D-09 XBig12= 6.23D-15 8.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 470 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.949 -11.647 186.773 -11.053 -20.533 133.725 448.402 -18.576 403.118 -34.586 -74.815 322.998 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1585.600S 2017-04-14T05:05:18.000+02:00 -88.30864 -18.80667 -18.76749 -18.76290 -14.04291 -14.03352 -14.00658 -14.00553 -10.00900 -10.00178 -9.97886 -9.97218 -9.95147 -9.94836 -9.93405 -9.93102 -9.92461 -9.92383 -9.92348 -7.89866 -5.91832 -5.91730 -5.91581 -0.99148 -0.98010 -0.91527 -0.88246 -0.86726 -0.85800 -0.80069 -0.79379 -0.72583 -0.70549 -0.70146 -0.65685 -0.63326 -0.61221 -0.58352 -0.57849 -0.55273 -0.50967 -0.50721 -0.49776 -0.49578 -0.46544 -0.45296 -0.43577 -0.42818 -0.42252 -0.42000 -0.41341 -0.40039 -0.39899 -0.39173 -0.38486 -0.37883 -0.36943 -0.36531 -0.33110 -0.32755 -0.30463 -0.30177 -0.29865 -0.26700 -0.25259 -0.24960 -0.24722 -0.24152 -0.23721 -0.23081 -0.21660 -0.21431 -0.19940 -0.09683 -0.06719 -0.06368 -0.05546 -0.04660 -0.01481 0.00958 0.02194 0.04186 0.04357 0.06859 0.07603 0.08536 0.08861 0.09315 0.09950 0.12256 0.13315 0.14182 0.14552 0.15348 0.15924 0.16466 0.17580 0.17630 0.20144 0.20447 0.20782 0.21623 0.22602 0.23000 0.24446 0.25236 0.25816 0.26243 0.27154 0.28186 0.29086 0.29544 0.30384 0.31243 0.31722 0.32426 0.32596 0.32808 0.33000 0.34016 0.35145 0.36057 0.36722 0.37839 0.38657 0.38782 0.39093 0.39783 0.40079 0.40792 0.41598 0.42455 0.43322 0.43931 0.44858 0.46046 0.47388 0.48786 0.48830 0.49557 0.51450 0.54239 0.55532 0.56904 0.57194 0.59013 0.60072 0.60809 0.61361 0.61824 0.64018 0.64045 0.65933 0.66534 0.67395 0.69920 0.72237 0.73623 0.75402 0.76973 0.77311 0.77719 0.78466 0.79858 0.80516 0.83516 0.85363 0.87182 0.87615 0.87897 0.88908 0.90685 0.91548 0.93893 0.94559 0.97059 0.99002 1.01335 1.01937 1.03585 1.05315 1.05522 1.08608 1.09866 1.12167 1.14825 1.18871 1.20194 1.22421 1.28453 1.32630 1.33388 1.38001 1.42024 1.42925 1.45376 1.49579 1.58890 1.75431 5.06435 5.09356 5.14543 7.38891 22.25690 22.30869 22.46457 22.50017 22.51448 22.51762 22.55594 22.60983 22.68214 22.68889 22.75779 31.46810 31.47256 31.51980 31.55014 41.43349 41.45516 41.53452 191.62964 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 O O N N N N C C C C C C C C C C C H H H H H H H H H H H H 0.983410 -0.549555 -0.488243 -0.259618 -0.640386 -0.090041 -0.687502 -0.075123 -0.090957 -0.226015 -0.141268 0.360742 0.517590 -0.391299 -0.410165 -0.424505 0.246607 -0.345104 -0.507652 0.345361 0.285359 0.287176 0.231457 0.231076 0.254517 0.315116 0.315799 0.239739 0.230839 0.242100 0.240546 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O N N N N C C C C C C C C C C C 0.983410 -0.549555 -0.488243 -0.259618 -0.295025 -0.090041 -0.056587 -0.075123 -0.090957 0.059344 0.145908 0.360742 0.517590 -0.159842 -0.179089 -0.169989 0.246607 -0.105365 0.205834 0.00000 8.70142190e-01 -2.51201683e+00 -1.13786939e+00 2.71949199e+02 -1.16474379e+01 1.86773436e+02 -1.10527216e+01 -2.05326251e+01 1.33725356e+02 -6.7561 -3.3707 -0.0022 -0.0002 0.0005 9.1250 18.1545 36.0123 54.3904 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 18.1139 35.9921 54.3798 65.2380 86.2673 101.3794 126.8619 136.9200 150.4994 189.2991 206.2409 221.3444 230.4066 237.5773 256.8559 297.2288 323.7880 399.0179 403.5982 411.2172 413.7073 417.2507 434.3770 447.9817 459.6643 480.8465 518.6020 578.0121 601.0412 609.9529 623.1586 662.0284 688.3018 718.7081 751.9114 795.8723 801.0971 810.1600 815.5293 833.5089 848.7412 896.4480 927.5332 943.0831 947.0972 952.3704 966.0230 980.2195 990.0544 1021.7077 1049.8434 1111.7528 1131.9517 1135.9806 1159.0921 1184.9358 1240.4643 1258.1473 1297.1504 1302.3916 1323.2326 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