Gaussian 09 GINC-KIMIK2075 CBGUSER 000272270 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 318.2647999999998 0 1 AuxInfo=1/0/N:21,18,19,16,17,20,12,11,13,14,15,10,9,8,6,7,4,5,3,2,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:28SSOO1O1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;s1;s1;;;s3;;;s2;s1;s9s10s11;s6s8s11;s7s8s9;s12;s12;s16;s17;s2s10;s18s19;s9;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28255.inp" -scrdir="/scratch/" chk=000272270.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272270 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 32 32 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 3 6 7 8 8 9 9 9 10 10 11 11 12 12 16 16 17 17 18 18 19 19 20 21 3 4 5 12 11 20 8 14 15 14 15 13 15 22 13 20 13 14 16 17 18 23 19 24 21 25 21 26 27 28 1.7808 1.4313 1.4351 1.7131 1.7163 1.7588 1.3745 1.1993 1.2106 1.4703 1.4287 1.3878 1.4375 1.0269 1.4135 1.3229 1.3964 1.4428 1.4022 1.3997 1.3954 1.097 1.3986 1.1005 1.4012 1.0893 1.3979 1.0898 1.0889 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 11 1 3 3 14 13 13 15 13 2 2 13 1 1 16 9 9 10 6 6 8 7 7 8 12 12 18 12 12 19 16 16 21 17 17 21 2 2 10 18 18 19 1 1 1 1 1 1 2 3 8 8 8 9 9 9 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 20 20 20 21 21 21 4 5 12 5 12 12 20 8 14 15 15 15 22 22 20 13 14 14 16 17 17 10 11 11 8 11 11 8 9 9 18 23 23 19 24 24 21 25 25 21 26 26 10 27 27 19 28 28 105.5355 106.0009 96.8688 121.3201 110.8743 112.8364 90.4017 111.9893 115.859 112.994 127.768 120.4215 120.8776 118.7001 109.9587 109.6084 125.6307 124.7606 119.5876 120.2077 120.2045 122.8418 121.6592 115.4927 120.5757 129.7534 109.6315 125.4077 119.6775 114.873 119.9149 120.1217 119.9634 119.8059 120.475 119.7168 119.8581 120.0558 120.0859 119.9521 119.7811 120.2661 114.538 121.9237 123.5383 120.2618 119.7946 119.9434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 12 3 3 4 4 5 5 20 20 11 11 1 1 3 3 15 15 3 3 14 14 15 15 22 22 13 13 22 22 20 20 13 13 2 2 14 14 2 2 13 13 1 1 17 17 1 1 16 16 12 12 23 23 12 12 24 24 16 16 25 25 17 17 26 26 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 12 12 12 12 12 12 11 11 20 20 8 8 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 15 13 13 20 20 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 8 8 8 16 17 16 17 16 17 13 14 10 27 14 15 6 11 6 11 7 9 7 9 10 11 10 11 7 8 7 8 9 11 2 27 9 10 9 10 6 8 6 8 18 23 18 23 19 24 19 24 21 25 21 25 21 26 21 26 19 28 19 28 18 28 18 28 -110.2555 19.6104 135.7913 108.7453 -71.1047 -0.8065 179.3435 -140.6459 39.5041 -0.1666 179.6439 0.0597 -179.9906 104.9951 -94.089 -13.5215 168.5453 -171.1417 10.9251 12.8226 -169.5508 170.9716 -11.4018 179.4807 0.4309 -0.857 -179.9068 -177.372 4.8545 2.9585 -174.8151 -179.3077 -0.2037 0.0664 -179.8823 179.3618 0.2463 -0.4507 -179.5662 -1.9875 175.6978 177.7952 -4.5195 179.5594 -0.4219 -0.5906 179.4281 -179.5668 0.996 0.5841 -178.8532 0.2662 -179.8949 -179.7524 0.0864 -0.2546 -179.9611 179.1869 -0.5196 0.0619 179.9273 -179.7768 0.0885 -0.0679 -179.933 179.6372 -0.228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 168 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 28 28 28 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= 11026 NPrTT= 56405 LenC2= 9206 LenP2D= 29053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.17D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00458 0.00961 0.01112 0.01396 0.01448 0.01633 0.01766 0.01808 0.01852 0.02002 0.02033 0.02073 0.02091 0.02098 0.02107 0.02109 0.02113 0.02123 0.02274 0.03342 0.04060 0.04332 0.05212 0.05925 0.10661 0.13285 0.15147 0.15982 0.15998 0.15999 0.16000 0.16019 0.16108 0.16400 0.19069 0.20554 0.22034 0.22048 0.22895 0.23536 0.24037 0.24868 0.24973 0.24984 0.25154 0.25687 0.26339 0.27810 0.28510 0.30328 0.31976 0.33587 0.34021 0.34232 0.34656 0.34838 0.34890 0.34974 0.36736 0.37639 0.40027 0.40730 0.41445 0.41929 0.43206 0.43763 0.45426 0.45583 0.45759 0.45911 0.46487 0.47725 0.50269 0.59035 0.65843 0.98608 1.03080 1.04732 RFO step: Lambda=-6.84207258D-07. 1 2 3 0.00214839 0.00000222 0.00000000 0.00000124 0.00000072 0.00000072 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 4.09943 3.06903 3.08714 3.57054 3.39572 3.43277 2.56664 2.36076 2.36689 2.80614 2.74073 2.61774 2.64531 1.93304 2.63204 2.50850 2.64072 2.73340 2.65636 2.65195 2.67141 2.06797 2.67382 2.07106 2.67430 2.06870 2.67447 2.06853 2.05891 2.06980 2.02988 1.69038 1.76620 2.09902 1.88674 1.96058 1.51144 1.84919 2.03255 2.03211 2.21531 2.15307 2.08865 2.04071 1.91700 1.92151 2.20911 2.15233 2.03130 2.07068 2.18120 2.12270 2.11801 2.04247 2.10777 2.23889 1.93650 2.15205 2.14325 1.98757 2.04202 2.10999 2.13115 2.03696 2.11919 2.12658 2.09768 2.08438 2.10112 2.10261 2.08045 2.10006 2.03235 2.08943 2.16140 2.10565 2.08812 2.08939 -1.99895 0.24780 2.24536 2.18938 -0.95289 0.04820 -3.09407 -2.30859 0.83233 -0.00415 -3.12270 0.00294 -3.14024 1.55354 -1.50799 0.00475 3.13886 3.05663 -0.09244 -0.02372 -3.13918 -3.07563 0.09210 -3.12727 0.00992 -0.02908 3.10811 3.12245 -0.04512 0.02316 3.13877 3.13458 -0.00279 -0.00077 -3.14070 -3.13240 0.00498 -0.01295 3.12443 0.01454 -3.11887 -3.10115 0.04862 3.11699 -0.01851 -0.02388 3.12381 -3.11683 0.05641 0.02402 -3.08592 0.00874 -3.13369 -3.13903 0.00173 -0.00914 -3.13876 3.10066 -0.02897 0.00439 3.13765 -3.13636 -0.00310 -0.00418 -3.13743 3.12530 -0.00795 -0.00012 0.00000 -0.00003 0.00008 -0.00014 0.00003 0.00004 0.00015 0.00010 0.00003 0.00005 -0.00010 -0.00014 0.00003 0.00000 0.00017 0.00006 0.00008 0.00005 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00013 -0.00002 -0.00013 0.00003 -0.00008 0.00006 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00011 0.00003 -0.00013 -0.00002 0.00004 0.00001 -0.00006 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00007 -0.00004 -0.00002 -0.00001 0.00002 0.00001 -0.00004 0.00003 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00006 -0.00001 -0.00001 0.00001 0.00001 -0.00007 0.00002 0.00005 0.00005 0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00005 0.00006 -0.00002 -0.00003 -0.00003 -0.00005 -0.00006 0.00006 -0.00005 0.00008 0.00002 0.00003 0.00000 0.00000 0.00006 -0.00006 0.00009 -0.00004 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00008 0.00002 -0.00008 -0.00011 0.00003 -0.00004 0.00002 0.00000 0.00010 0.00014 -0.00009 -0.00010 0.00001 -0.00013 0.00003 0.00008 0.00003 0.00005 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00021 0.00036 0.00013 -0.00006 -0.00018 -0.00012 -0.00006 -0.00003 0.00010 -0.00006 0.00005 0.00001 -0.00009 -0.00017 0.00006 -0.00002 -0.00004 0.00008 -0.00002 -0.00006 -0.00008 0.00003 0.00005 -0.00005 0.00008 -0.00002 -0.00003 0.00003 -0.00006 0.00002 -0.00005 0.00003 0.00005 -0.00007 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00017 -0.00001 -0.00017 -0.00003 0.00001 0.00002 -0.00036 -0.00035 -0.00052 -0.00043 -0.00040 -0.00058 -0.00056 -0.00055 -0.00053 -0.00020 -0.00020 0.00016 0.00008 0.00124 0.00122 -0.00155 -0.00096 -0.00151 -0.00092 -0.00059 0.00163 -0.00062 0.00161 0.00057 0.00052 -0.00011 -0.00016 0.00087 -0.00134 0.00153 -0.00069 -0.00015 -0.00010 -0.00007 0.00001 0.00027 0.00022 0.00027 0.00022 0.00058 -0.00007 0.00058 -0.00007 -0.00011 0.00006 -0.00014 0.00003 0.00006 0.00029 0.00009 0.00032 0.00012 0.00006 -0.00006 -0.00012 -0.00002 0.00003 -0.00025 -0.00020 -0.00006 -0.00007 0.00000 -0.00001 0.00001 0.00002 -0.00004 -0.00003 0.00012 -0.00010 -0.00002 0.00037 -0.00021 0.00007 0.00011 0.00009 0.00010 -0.00006 -0.00011 -0.00007 -0.00013 0.00003 0.00019 0.00021 0.00000 0.00017 0.00006 -0.00001 -0.00003 -0.00002 0.00004 0.00009 0.00006 0.00002 -0.00001 0.00002 0.00003 0.00000 0.00060 0.00012 -0.00120 -0.00003 -0.00026 0.00064 0.00021 0.00020 0.00006 -0.00015 0.00000 0.00024 0.00024 -0.00049 0.00020 0.00004 0.00007 -0.00012 -0.00010 -0.00001 0.00011 0.00024 -0.00011 -0.00013 0.00009 -0.00014 0.00005 -0.00007 0.00018 -0.00014 -0.00011 0.00005 0.00006 -0.00006 -0.00008 0.00016 0.00006 -0.00007 0.00001 0.00002 -0.00006 0.00004 -0.00032 0.00019 0.00013 -0.00002 0.00002 0.00000 0.00082 0.00121 0.00164 0.00198 0.00232 0.00202 0.00237 0.00174 0.00208 -0.00011 0.00020 -0.00009 0.00023 -0.00096 0.00007 0.00075 0.00023 -0.00042 -0.00094 -0.00128 -0.00019 -0.00012 0.00097 0.00002 0.00019 -0.00027 -0.00010 0.00055 -0.00053 0.00081 -0.00027 -0.00019 -0.00035 0.00025 -0.00007 0.00012 0.00029 -0.00017 -0.00001 -0.00043 0.00015 -0.00008 0.00049 0.00056 0.00021 0.00019 -0.00016 -0.00037 -0.00073 0.00001 -0.00035 -0.00030 -0.00016 0.00006 0.00019 -0.00011 -0.00026 0.00025 0.00010 0.00021 0.00020 0.00007 0.00007 0.00000 0.00001 0.00015 0.00016 -0.00004 -0.00002 0.00000 0.00029 -0.00032 0.00009 0.00008 0.00012 0.00010 0.00004 0.00003 -0.00016 -0.00023 0.00004 0.00006 0.00024 0.00007 0.00020 0.00010 0.00001 -0.00003 -0.00001 0.00004 0.00007 0.00009 0.00003 0.00002 0.00003 0.00001 0.00001 0.00060 -0.00010 -0.00084 0.00010 -0.00032 0.00046 0.00009 0.00014 0.00003 -0.00005 -0.00006 0.00030 0.00024 -0.00057 0.00003 0.00010 0.00005 -0.00016 -0.00002 -0.00003 0.00005 0.00016 -0.00008 -0.00008 0.00004 -0.00007 0.00003 -0.00010 0.00021 -0.00020 -0.00009 0.00000 0.00009 -0.00001 -0.00015 0.00017 0.00008 -0.00009 0.00001 0.00001 -0.00007 0.00006 -0.00015 0.00018 -0.00003 -0.00004 0.00003 0.00002 0.00046 0.00085 0.00112 0.00155 0.00192 0.00144 0.00181 0.00118 0.00156 -0.00031 0.00000 0.00007 0.00031 0.00028 0.00129 -0.00080 -0.00073 -0.00193 -0.00186 -0.00187 0.00144 -0.00074 0.00257 0.00059 0.00070 -0.00038 -0.00026 0.00142 -0.00188 0.00234 -0.00096 -0.00034 -0.00045 0.00018 -0.00006 0.00039 0.00051 0.00010 0.00021 0.00015 0.00007 0.00050 0.00042 0.00045 0.00027 0.00005 -0.00013 -0.00031 -0.00044 0.00010 -0.00003 -0.00017 -0.00010 0.00001 0.00008 -0.00013 -0.00023 0.00000 -0.00010 0.00015 0.00013 0.00007 0.00006 0.00001 0.00003 0.00011 0.00013 4.09939 3.06901 3.08714 3.57083 3.39541 3.43287 2.56672 2.36088 2.36699 2.80618 2.74075 2.61758 2.64507 1.93308 2.63211 2.50874 2.64080 2.73359 2.65646 2.65196 2.67139 2.06796 2.67386 2.07114 2.67439 2.06873 2.67449 2.06855 2.05892 2.06981 2.03049 1.69028 1.76536 2.09912 1.88642 1.96103 1.51153 1.84933 2.03258 2.03206 2.21525 2.15336 2.08889 2.04013 1.91704 1.92161 2.20915 2.15218 2.03128 2.07065 2.18126 2.12286 2.11793 2.04239 2.10781 2.23882 1.93652 2.15195 2.14347 1.98738 2.04194 2.10999 2.13124 2.03695 2.11904 2.12675 2.09776 2.08429 2.10113 2.10262 2.08038 2.10013 2.03220 2.08962 2.16137 2.10560 2.08815 2.08940 -1.99849 0.24866 2.24648 2.19093 -0.95097 0.04963 -3.09226 -2.30741 0.83388 -0.00445 -3.12269 0.00301 -3.13993 1.55382 -1.50670 0.00395 3.13814 3.05470 -0.09430 -0.02559 -3.13774 -3.07636 0.09467 -3.12668 0.01062 -0.02946 3.10785 3.12387 -0.04700 0.02549 3.13781 3.13424 -0.00324 -0.00059 -3.14077 -3.13201 0.00549 -0.01286 3.12464 0.01469 -3.11879 -3.10066 0.04904 3.11744 -0.01824 -0.02383 3.12368 -3.11714 0.05597 0.02412 -3.08595 0.00856 -3.13379 -3.13902 0.00181 -0.00927 -3.13899 3.10065 -0.02907 0.00454 3.13777 -3.13628 -0.00305 -0.00417 -3.13740 3.12541 -0.00782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000047 0.008802 0.002148 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.040514e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 3 6 7 8 8 9 9 9 10 10 11 11 12 12 16 16 17 17 18 18 19 19 20 21 3 4 5 12 11 20 8 14 15 14 15 13 15 22 13 20 13 14 16 17 18 23 19 24 21 25 21 26 27 28 2.1693 1.6241 1.6336 1.8894 1.7969 1.8165 1.3582 1.2493 1.2525 1.4849 1.4503 1.3852 1.3998 1.0229 1.3928 1.3274 1.3974 1.4465 1.4057 1.4034 1.4137 1.0943 1.4149 1.096 1.4152 1.0947 1.4153 1.0946 1.0895 1.0953 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-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 3 3 3 4 4 5 11 1 3 3 14 13 13 15 13 2 2 13 1 1 16 9 9 10 6 6 8 7 7 8 12 12 18 12 12 19 16 16 21 17 17 21 2 2 10 18 18 19 1 1 1 1 1 1 2 3 8 8 8 9 9 9 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 20 20 20 21 21 21 4 5 12 5 12 12 20 8 14 15 15 15 22 22 20 13 14 14 16 17 17 10 11 11 8 11 11 8 9 9 18 23 23 19 24 24 21 25 25 21 26 26 10 27 27 19 28 28 116.3038 96.8515 101.1961 120.2647 108.1022 112.3328 86.5991 105.9509 116.4565 116.4315 126.9278 123.3617 119.6706 116.9238 109.8363 110.0943 126.5724 123.3196 116.385 118.6412 124.9738 121.6218 121.3531 117.0247 120.7666 128.2787 110.9531 123.3032 122.7993 113.8797 116.9994 120.8936 122.106 116.7093 121.4209 121.844 120.1882 119.4264 120.3853 120.4707 119.201 120.3248 116.4449 119.7158 123.8393 120.6446 119.6406 119.7131 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 4 5 12 3 3 4 4 5 5 20 20 11 11 1 1 3 3 15 15 3 3 14 14 15 15 22 22 13 13 22 22 20 20 13 13 2 2 14 14 2 2 13 13 1 1 17 17 1 1 16 16 12 12 23 23 12 12 24 24 16 16 25 25 17 17 26 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 3 3 3 12 12 12 12 12 12 11 11 20 20 8 8 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 15 13 13 20 20 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 8 8 8 16 17 16 17 16 17 13 14 10 27 14 15 6 11 6 11 7 9 7 9 10 11 10 11 7 8 7 8 9 11 2 27 9 10 9 10 6 8 6 8 18 23 18 23 19 24 19 24 21 25 21 25 21 26 21 26 19 28 19 28 18 28 18 -114.5317 14.198 128.6497 125.442 -54.5968 2.7615 -177.2773 -132.2724 47.6887 -0.2375 -178.9174 0.1683 -179.9225 89.0111 -86.4017 0.272 179.8437 175.1321 -5.2963 -1.3592 -179.8619 -176.2204 5.2769 -179.1794 0.5683 -1.6664 178.0813 178.9032 -2.5855 1.3268 179.8381 179.5981 -0.1601 -0.0441 -179.9491 -179.4734 0.2854 -0.7422 179.0166 0.8332 -178.6979 -177.6831 2.7858 178.5904 -1.0605 -1.368 178.9811 -178.5812 3.2322 1.3764 -176.8102 0.5007 -179.5472 -179.8529 0.0992 -0.5238 -179.8379 177.6545 -1.6596 0.2516 179.7739 -179.7001 -0.1777 -0.2398 -179.7618 179.0667 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 0 318.2647999999998 AuxInfo=1/0/N:21,18,19,16,17,20,12,11,13,14,15,10,9,8,6,7,4,5,3,2,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:28SSOO1O1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;s1;s1;;;s3;;;s2;s1;s9s10s11;s6s8s11;s7s8s9;s12;s12;s16;s17;s2s10;s18s19;s9;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.264811 0.000000 1.780769 5.200230 0.000000 1.431304 6.511741 2.566144 0.000000 1.435106 6.055837 2.576737 2.498730 0.000000 3.675156 3.244434 2.700716 3.568025 4.099718 0.000000 3.466149 5.750096 2.693075 4.798911 3.229490 4.659004 0.000000 2.625496 4.042231 1.374467 3.452347 2.730658 2.322474 2.347501 0.000000 4.678984 3.888782 3.626738 5.731130 4.195342 4.143062 2.292439 2.415605 0.000000 6.592062 2.603109 5.509137 7.344854 6.053469 4.770402 4.749892 4.155186 2.459960 0.000000 4.775283 1.716286 3.632657 5.260148 4.581018 2.394351 4.058480 2.380872 2.431051 2.376267 0.000000 1.713116 7.677701 2.614498 2.594374 2.627279 5.073983 3.651056 3.725071 5.501202 7.711621 6.080388 0.000000 5.216922 2.550295 4.098392 6.003487 4.785045 3.648985 3.543829 2.744970 1.387784 1.413455 1.396367 6.321185 0.000000 3.578174 2.812872 2.411143 3.923632 3.711986 1.199308 3.711298 1.470257 2.947371 3.748426 1.442760 4.917649 2.515684 0.000000 3.394460 4.545511 2.337596 4.541974 3.138688 3.657858 1.210600 1.428657 1.437519 3.768048 2.849059 4.085498 2.452088 2.603014 0.000000 2.696876 8.689666 3.585316 2.917909 3.808716 5.805926 4.970387 4.858320 6.806159 8.958002 7.167796 1.402220 7.550875 5.885738 5.377466 0.000000 2.703138 8.048893 3.181604 3.880283 3.096830 5.836136 3.065822 4.022257 5.235225 7.624736 6.360863 1.399732 6.297482 5.415422 3.878441 2.429059 0.000000 3.994113 9.896497 4.708383 4.312257 4.974054 7.071911 5.669366 5.969749 7.715646 9.985211 8.324173 2.421802 8.589906 7.089561 6.284437 1.395434 2.802358 0.000000 4.000144 9.341731 4.410717 5.015064 4.454999 7.098919 4.105916 5.314154 6.375967 8.811905 7.643164 2.421080 7.514916 6.706739 5.064356 2.800409 1.398632 2.427299 0.000000 7.121529 1.758843 6.036714 7.650538 6.672647 4.677671 5.782753 4.716005 3.557685 1.322896 2.466069 8.400059 2.241524 3.897910 4.685054 9.564046 8.497326 10.679340 9.738649 0.000000 4.505426 10.187819 5.044883 5.186449 5.233394 7.637822 5.309715 6.159067 7.527672 9.918278 8.531458 2.792339 8.572366 7.443729 6.150908 2.420228 2.421295 1.401204 1.397914 10.756398 0.000000 5.405436 4.652451 4.455607 6.563796 4.803521 5.169919 2.535073 3.350499 1.026946 2.698830 3.360827 6.048249 2.107932 3.974258 2.130480 7.390523 5.562901 8.186575 6.586778 3.971000 7.833914 0.000000 2.850378 8.668088 3.810938 2.503686 4.085415 5.605006 5.659837 5.102712 7.265715 9.246449 7.270370 2.171024 7.840129 5.902211 5.869306 1.096951 3.423187 2.163229 3.897352 9.714936 3.415246 7.954017 0.000000 2.869606 7.485375 3.109183 4.242803 2.826208 5.663445 2.175679 3.579582 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3.407958 3.410225 2.161987 2.160620 11.730150 1.091369 8.678264 4.314409 4.316645 2.489580 2.491935 12.801725 0.000000 0.7544845 0.1466947 0.1303513 -18.77765 -18.77601 -14.12057 -14.08382 -14.05125 -10.07335 -10.04775 -10.02533 -9.99842 -9.97095 -9.95859 -9.94295 -9.93692 -9.93596 -9.93365 -9.93172 -7.94794 -7.76590 -5.96792 -5.96447 -5.96289 -5.78745 -5.78205 -5.77763 -1.13157 -1.06548 -1.02003 -1.00490 -1.00047 -0.95542 -0.90088 -0.83508 -0.82122 -0.79205 -0.75193 -0.72690 -0.71121 -0.66405 -0.64509 -0.62217 -0.59155 -0.58332 -0.57293 -0.56042 -0.53727 -0.51059 -0.49201 -0.48237 -0.46638 -0.45978 -0.44967 -0.43979 -0.43073 -0.42439 -0.41327 -0.41229 -0.40425 -0.40198 -0.39624 -0.39506 -0.36925 -0.36629 -0.35187 -0.33533 -0.33170 -0.32134 -0.31222 -0.29597 -0.29108 -0.28849 -0.27968 -0.27749 -0.27057 -0.26320 -0.25744 -0.25125 -0.24524 -0.23291 -0.11428 -0.09714 -0.06342 -0.05589 -0.05042 -0.04564 -0.02490 0.00993 0.01653 0.03918 0.04751 0.05842 0.06685 0.07750 0.07907 0.09750 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107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74094 1.22751 0.97547 1.00544 1.16733 0.35743 1.80026 1.80076 1.79905 0.20818 0.20719 0.20863 0.75606 0.76095 0.73303 0.47352 0.20605 0.44293 0.74107 1.22730 0.97826 1.00624 1.10408 0.83851 1.79163 1.79974 1.80527 0.21116 0.20897 0.20915 0.62271 0.73741 0.79495 0.25104 0.46712 0.77909 1.13264 0.85892 0.96606 0.98118 0.92984 1.29970 1.11631 0.20580 0.43767 0.39162 1.13254 0.85897 0.96478 1.01402 1.22934 0.98796 1.19235 0.44116 0.26781 0.41275 1.13255 0.85900 0.96156 1.02296 1.18122 1.10640 1.12005 0.41546 0.35463 0.36694 1.13247 0.85916 0.97910 0.83531 1.30806 1.07858 1.01840 0.40616 0.18447 0.33787 1.13242 0.85924 0.97050 0.83636 1.16078 1.19258 1.06686 0.27436 0.34297 0.37089 1.15937 0.83079 0.84420 0.72317 0.85942 0.96133 1.19036 0.07299 0.09825 0.41647 1.15912 0.83116 0.82510 0.73670 0.95313 1.00023 1.17194 0.05461 0.21559 0.44445 1.15980 0.83030 0.89207 0.73903 0.90460 1.12209 0.88538 -0.03455 0.22939 0.28344 1.17411 0.81408 0.73499 0.66019 0.88614 0.90323 0.91660 0.03358 0.04125 0.31937 1.17418 0.81389 0.75081 0.52061 0.86219 0.95016 0.87912 -0.03428 -0.00104 0.18026 1.17435 0.81414 0.77309 0.23063 0.84654 0.89263 0.83224 -0.05589 0.07990 0.16931 1.17443 0.81393 0.79366 0.14702 0.87774 0.87301 0.78400 0.02295 0.07584 0.12266 1.17441 0.81436 0.79389 0.12066 0.86047 0.85812 0.80032 0.06268 0.12278 0.13365 1.17438 0.81403 0.75567 0.54959 0.89024 0.94128 0.78552 -0.01605 0.19345 0.18211 1.17439 0.81397 0.76068 0.53641 0.94229 0.90810 0.76318 0.09572 0.04584 0.13220 1.17438 0.81414 0.75750 0.51124 0.91413 0.91819 0.79086 0.10439 0.04165 0.17164 1.17438 0.81412 0.75779 0.51600 0.89469 0.93438 0.79405 -0.01753 0.15197 0.20594 1.17446 0.81412 0.78507 0.58250 0.97737 0.82237 0.79192 0.14323 0.10519 0.24837 1.17443 0.81412 0.76198 0.52370 0.92268 0.90715 0.77663 0.12917 -0.00407 0.20635 0.47612 0.15909 0.50752 0.20857 0.50029 0.19388 0.51614 0.23626 0.51593 0.23569 0.50363 0.21064 0.51649 0.24003 -0.1226 -3.2823 2.5814 4.1776 -85.1664 -142.7644 -141.9711 -1.3109 -4.8389 1.0604 38.1343 -19.4638 -18.6705 -1.3109 -4.8389 1.0604 -53.9385 -148.5845 74.9253 -46.0298 -7.6214 42.6319 -10.5195 -36.8253 37.0725 6.2023 -6785.8888 -1383.5063 -616.1894 29.2078 -275.0001 -53.2347 219.2455 -44.9056 205.0048 -1657.1573 -1589.5124 -339.9873 31.1941 -32.3255 11.0723 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 0 318.2647999999998 AuxInfo=1/0/N:21,18,19,16,17,12,4,5,1;20,11,13,14,15,10,9,8,6,7,3,2/E:(2,3)(4,5)(7,8);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3;1.3,2.3,3.3,4.3,5.3,6.2,9.1,10.1,11.1/rA:28S3SO1O1O1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s1;;;s3;;;s2;s1;s9s10s11;s6s8s11;s7s8s9;s12;s12;s16;s17;s2s10;s18s19;s9;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.193900 0.000000 2.169325 5.303017 0.000000 1.624063 6.685572 3.235113 0.000000 1.633644 5.502550 2.867109 2.825016 0.000000 3.691353 3.323415 2.732826 3.890768 3.882096 0.000000 3.657088 5.905100 2.747975 5.238246 3.292235 4.757683 0.000000 2.858342 4.159143 1.358208 4.005765 2.779033 2.379838 2.380554 0.000000 4.642795 3.965213 3.619929 5.983893 3.751323 4.159162 2.329768 2.388877 0.000000 6.428293 2.685084 5.504925 7.460688 5.356134 4.805891 4.754872 4.146842 2.425295 0.000000 4.706046 1.796939 3.658736 5.488639 4.061683 2.427281 4.134701 2.415260 2.426120 2.379374 0.000000 1.889447 7.883913 3.141289 2.848594 2.929948 5.379199 3.870121 4.077891 5.603464 7.731218 6.257246 0.000000 5.129875 2.628150 4.112445 6.208759 4.211926 3.679888 3.598459 2.754502 1.385248 1.392817 1.397409 6.428598 0.000000 3.586834 2.901481 2.418036 4.269297 3.393803 1.249262 3.763899 1.484947 2.912871 3.738823 1.446451 5.174669 2.503115 0.000000 3.529441 4.655900 2.387855 4.968556 2.999105 3.734801 1.252503 1.450330 1.399836 3.724469 2.882262 4.327262 2.451771 2.626100 0.000000 2.811863 8.984078 4.223548 3.032864 4.031957 6.246590 5.257751 5.299633 6.978594 9.045694 7.438884 1.405683 7.734779 6.259682 5.697755 0.000000 2.842765 8.154622 3.450923 4.135561 3.380141 5.983672 3.163440 4.183300 5.243233 7.554039 6.419251 1.403352 6.305474 5.515790 3.984267 2.491348 0.000000 4.129125 10.253199 5.321396 4.441282 5.207322 7.555210 5.955188 6.405803 7.917575 10.111864 8.641611 2.403873 8.813548 7.497031 6.616215 1.413651 2.854109 0.000000 4.148592 9.544519 4.738681 5.245690 4.726184 7.341952 4.247765 5.529695 6.461091 8.820815 7.792785 2.399242 7.606990 6.896009 5.233502 2.847407 1.414927 2.459158 0.000000 6.956041 1.816545 6.063507 7.752262 5.959285 4.735579 5.818344 4.741573 3.535394 1.327443 2.478215 8.456950 2.226392 3.918878 4.674940 9.696375 8.459180 10.860333 9.786533 0.000000 4.652601 10.499502 5.530762 5.366959 5.486381 8.027941 5.537415 6.499420 7.693496 10.009963 8.792849 2.763591 8.755486 7.767348 6.420163 2.452157 2.456811 1.415177 1.415267 10.897867 0.000000 5.348563 4.710538 4.447159 6.778019 4.345433 5.181332 2.545496 3.318558 1.022923 2.638837 3.345409 6.090576 2.090013 3.935188 2.074289 7.491364 5.529982 8.312319 6.623948 3.921435 7.935065 0.000000 2.906704 8.966873 4.482663 2.510435 4.239711 6.098171 5.945149 5.574614 7.431754 9.330953 7.553483 2.180167 8.022661 6.311908 6.193441 1.094323 3.470924 2.200083 3.941319 9.848017 3.456965 8.042200 0.000000 2.970541 7.458554 3.109523 4.495984 3.110929 5.617615 2.117850 3.542059 4.263998 6.623360 5.691393 2.184978 5.415957 4.952686 3.057486 3.476123 1.095960 3.949319 2.199881 7.604054 3.460164 4.479862 4.361662 0.000000 4.983622 11.149656 6.240663 5.008718 6.122783 8.342579 7.039417 7.375720 8.973734 11.132717 9.584971 3.401825 9.827186 8.393212 7.668761 2.171963 3.948810 1.094709 3.451320 11.836630 2.183651 9.391656 2.533246 5.043954 0.000000 5.012825 9.973201 5.341728 6.236605 5.390213 7.996668 4.323158 5.988504 6.590776 8.981085 8.195041 3.396343 7.841353 7.423456 5.457282 3.941959 2.170587 3.450769 1.094617 10.042524 2.183009 6.599119 5.035851 2.527467 4.355740 0.000000 8.000386 2.539501 7.151670 8.753061 6.948196 5.713983 6.831190 5.831087 4.516553 2.135406 3.545470 9.513313 3.271012 4.974148 5.721517 10.749436 9.504407 11.916137 10.821580 1.089531 11.945937 4.765764 10.886692 8.635507 12.891125 11.050907 0.000000 5.747840 11.554984 6.559565 6.421398 6.546055 9.096678 6.410848 7.524438 8.626809 10.974403 9.831576 3.858883 9.740618 8.823527 7.372471 3.441288 3.445501 2.176133 2.176996 11.903958 1.095292 8.799630 4.362866 4.364358 2.510594 2.510849 12.946424 0.000000 0.7010038 0.1414873 0.1253376 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= 226 226 226 226 226 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 11026 NPrTT= 56405 LenC2= 9111 LenP2D= 28576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.07D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 223 223 223 223 224 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1757.51900962494 -1756.87760594672 0.641403678220 -1757.93975169963 -1.062145752906 -1757.93368635609 0.006065343537 -1758.14617438052 -0.212488024434 -1758.25012333262 -0.103948952096 -1758.25567138799 -0.005548055369 -1758.25687778087 -0.001206392878 -1758.25715455889 -0.000276778027 -1758.25716014951 -0.000005590615 -1758.25716369329 -0.000003543781 -1758.25719182316 -0.000028129869 -1758.25719407269 -0.000002249531 -1758.25719224926 0.000001823432 -1758.25719446344 -0.000002214186 -1758.25719451950 -0.000000056061 -1758.25719451991 -0.000000000410 -1758.25719452017 -0.000000000257 -1758.25719452017 -0.000000000003 -1758.25719452016 0.000000000009 -1758.25719452 20 1.754305175707e+03 -8.107905677442e+03 2.612247546083e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194286 IEndB= 194286 NGot= 402653184 MDV= 402533379 LenX= 402533379 LenY= 402475338 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.82443895e-02 -1.29134375e+00 1.01561521e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.046553151 -0.027265086 0.100330947 0.032851072 0.046200404 -0.009883314 0.013846385 0.009309420 0.045627310 -0.017404954 0.191178504 -0.064839062 0.080667471 -0.141096723 -0.115858738 -0.008378114 0.076368733 -0.009768726 -0.052986634 -0.029844038 0.012532580 0.023689936 -0.014899740 0.014531193 -0.002012159 0.017814228 -0.004069333 -0.019328532 -0.011777033 0.002942762 -0.017061720 -0.016916870 0.004452493 -0.057207989 -0.018746888 0.028703650 0.009891138 -0.013279129 0.002313369 0.002460949 -0.068054663 0.003683725 0.061480362 0.005977052 -0.012200992 0.004544500 0.018279619 -0.006918188 0.015026737 -0.015626836 -0.003217378 -0.006775593 0.002615309 0.001399662 0.000745066 -0.006653412 0.001455121 0.001953813 -0.010203968 0.001773840 -0.010808368 -0.001470575 0.005021297 -0.002773177 0.004655064 -0.000177903 0.001147663 -0.000881055 -0.000053903 -0.002676484 0.003906536 0.000545699 -0.002141138 0.002654266 -0.000146003 0.000470368 -0.002859159 0.000817568 -0.000202869 0.001327929 -0.000286300 -0.002464577 -0.000711890 0.001288623 0.191178504 0.038808919 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1758.35982608343 -1758.35987797581 -0.000051892376 -1758.35987034387 0.000007631939 -1758.35987834618 -0.000008002316 -1758.35987864893 -0.000000302749 -1758.35987870825 -0.000000059315 -1758.35987872906 -0.000000020809 -1758.35987873195 -0.000000002892 -1758.35987873277 -0.000000000819 -1758.35987873277 -0.000000000008 -1758.35987873280 -0.000000000029 -1758.35987873 11 1.752087976217e+03 -7.985095203984e+03 2.552874695717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194286 IEndB= 194286 NGot= 402653184 MDV= 402533379 LenX= 402533379 LenY= 402475338 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V -88.290896 -88.168647 -18.838137 -18.794688 -18.793137 -18.783166 -18.779399 -14.131905 -14.093972 -14.060433 -10.077969 -10.049339 -10.032444 -10.008107 -9.981507 -9.977609 -9.946657 -9.940416 -9.940284 -9.939634 -9.938377 -7.883815 -7.769389 -5.904502 -5.902039 -5.899406 -5.791124 -5.786602 -5.781110 -1.054636 -0.999823 -0.985208 -0.975136 -0.958238 -0.907387 -0.900715 -0.816815 -0.808659 -0.774818 -0.733070 -0.727352 -0.711242 -0.648141 -0.643282 -0.624161 -0.595909 -0.581848 -0.558282 -0.556965 -0.523268 -0.501764 -0.488123 -0.479115 -0.461539 -0.446337 -0.441761 -0.431383 -0.423929 -0.421195 -0.415757 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0.684164 0.700631 0.710060 0.725605 0.736838 0.746597 0.759806 0.769692 0.781366 0.796353 0.815151 0.816296 0.830990 0.851304 0.855640 0.881241 0.888735 0.905344 0.913725 0.924881 0.955583 0.959177 0.968093 0.977584 0.995689 1.007648 1.020890 1.052953 1.091318 1.104931 1.130087 1.150746 1.177817 1.254515 1.309886 1.356732 1.379644 1.394460 1.425926 1.449447 1.486250 1.677934 1.692398 1.712953 5.039622 5.045134 5.067439 5.098499 5.159709 5.168370 7.339573 7.403862 22.247040 22.253849 22.358495 22.434851 22.502408 22.514738 22.524929 22.601810 22.644850 22.645998 22.746644 31.401822 31.421246 31.480499 41.370553 41.406444 41.481017 41.525082 41.530806 191.573158 191.663567 121.097655 121.095903 29.118349 29.119020 29.118416 29.116852 29.116693 22.045701 22.043582 22.046205 15.958640 15.956110 15.954771 15.954721 15.951929 15.953748 15.954759 15.953872 15.956268 15.956146 15.955897 18.404374 18.393173 17.465510 17.471742 17.477319 17.455845 17.460966 17.471180 2.315055 2.519546 2.631655 2.657725 2.073813 2.101401 2.880790 1.561836 2.122338 2.336257 2.030168 1.845165 1.631187 2.257540 2.058684 2.089135 1.655888 1.496119 1.824239 1.549712 1.965128 1.383219 1.827005 1.626164 1.697928 1.779106 1.574093 1.626782 1.650901 1.667812 1.589396 2.406044 2.029731 1.867402 1.937512 1.796660 2.191253 1.171664 1.513148 1.431267 1.839465 1.978707 1.851047 2.068655 2.236108 2.248312 2.136922 2.227749 1.948080 1.304431 2.135224 2.406849 2.209100 2.057530 2.933792 2.027822 2.289484 1.417209 2.253333 2.181871 2.200935 2.437035 2.841676 2.683644 2.755440 1.962242 2.387270 2.494240 2.376738 2.241883 2.413299 1.356422 1.188068 1.221000 1.751991 1.396045 1.769146 1.990809 2.072413 1.334596 1.671955 1.193431 1.435022 1.427548 1.492440 1.374385 2.194865 1.433999 1.334644 1.355595 1.690942 2.079404 1.625399 1.643657 1.689140 1.451193 1.454508 1.406893 1.909738 1.758171 1.686014 1.724810 2.526142 1.833359 2.510824 2.107471 2.026273 2.037414 2.073546 2.584591 1.892597 2.109716 2.128105 2.307286 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6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S O O O O O N N N C C C C C C C C C C C H H H H H H H 1.129266 0.426296 -0.319741 -0.501680 -0.520770 -0.139581 -0.206961 -0.156367 -0.392036 -0.011533 -0.483536 -0.095908 0.243071 0.314759 0.258663 -0.270221 -0.172785 -0.198110 -0.225789 -0.444604 -0.212136 0.364780 0.283902 0.305826 0.247601 0.248379 0.285733 0.243482 0.00000 -18.78317 -18.77940 -14.13190 -14.09397 -14.06043 -10.07797 -10.04934 -10.03244 -10.00811 -9.98151 -9.97761 -9.94666 -9.94042 -9.94028 -9.93963 -9.93838 -7.88381 -7.76939 -5.90450 -5.90204 -5.89941 -5.79112 -5.78660 -5.78111 -1.05464 -0.99982 -0.98521 -0.97514 -0.95824 -0.90739 -0.90071 -0.81682 -0.80866 -0.77482 -0.73307 -0.72735 -0.71124 -0.64814 -0.64328 -0.62416 -0.59591 -0.58185 -0.55828 -0.55696 -0.52327 -0.50176 -0.48812 -0.47911 -0.46154 -0.44634 -0.44176 -0.43138 -0.42393 -0.42119 -0.41576 -0.40971 -0.40187 -0.39892 -0.39481 -0.38541 -0.37457 -0.35961 -0.34930 -0.33752 -0.33176 -0.31607 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5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74112 1.22724 0.97910 1.00415 1.16279 0.60157 1.79694 1.79499 1.79792 0.20963 0.20850 0.20991 0.69360 0.68509 0.69826 0.48387 0.26316 0.51306 0.74112 1.22723 0.97929 1.00578 1.10992 0.85515 1.79195 1.79724 1.80460 0.21136 0.20973 0.20954 0.62243 0.69927 0.78160 0.34469 0.46107 0.76796 1.13289 0.85870 0.99629 0.96997 0.94717 1.27661 1.01838 0.23383 0.40977 0.38396 1.13290 0.85883 0.98863 1.01469 1.21688 0.90867 1.11806 0.47734 0.32624 0.44166 1.13289 0.85888 0.98345 1.01949 1.09558 1.04387 1.10567 0.42893 0.40356 0.43578 1.13257 0.85907 0.98380 0.85745 1.28716 1.03879 1.03483 0.41928 0.19866 0.35762 1.13251 0.85917 0.97335 0.85884 1.11104 1.21458 1.05872 0.28136 0.37189 0.37488 1.15944 0.83076 0.84958 0.72890 0.91001 0.95609 1.11926 0.10732 0.10198 0.37570 1.15908 0.83117 0.82760 0.71830 0.97974 1.00894 1.15593 0.06068 0.20600 0.41051 1.15980 0.83029 0.89368 0.73513 0.90718 1.12656 0.88328 -0.02626 0.24150 0.25120 1.17422 0.81409 0.73112 0.68201 0.86363 0.89421 0.89343 0.05400 0.02188 0.28992 1.17449 0.81389 0.75575 0.60017 0.78715 0.90761 0.86517 -0.04488 0.01332 0.18717 1.17433 0.81416 0.77474 0.21752 0.84576 0.90143 0.83519 -0.05114 0.07334 0.15310 1.17451 0.81396 0.79185 0.20826 0.85458 0.86625 0.77461 0.02609 0.06488 0.12558 1.17445 0.81437 0.79455 0.13302 0.85621 0.84193 0.79953 0.06735 0.14138 0.13516 1.17440 0.81407 0.75734 0.54673 0.89380 0.92103 0.79575 -0.05600 0.19048 0.21422 1.17440 0.81399 0.76064 0.55913 0.97080 0.86958 0.77026 0.12068 0.03395 0.14082 1.17442 0.81416 0.75858 0.52370 0.92645 0.88745 0.78723 0.09806 0.05248 0.17950 1.17443 0.81415 0.75895 0.52833 0.90176 0.90490 0.79361 -0.04942 0.17286 0.22358 1.17454 0.81409 0.78388 0.60128 0.95364 0.81052 0.78671 0.15040 0.11077 0.23714 1.17445 0.81416 0.76095 0.52502 0.94039 0.87802 0.77539 0.10946 0.04285 0.18815 0.47821 0.15265 0.50547 0.19826 0.49795 0.16870 0.51330 0.24069 0.51330 0.24048 0.50428 0.21310 0.51403 0.24593 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 S S O O O O O N N N C C C C C C C C C C C H H H H H H H 0.929108 0.380084 -0.227572 -0.483901 -0.508083 -0.169244 -0.236339 -0.139036 -0.357957 -0.002349 -0.418503 -0.059847 0.261568 0.299437 0.242043 -0.251819 -0.214247 -0.202033 -0.223144 -0.422984 -0.208831 0.369143 0.296278 0.333347 0.246006 0.246215 0.282623 0.240038 0.00000 5.28558717e-02 -1.70137251e+00 4.59467625e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1343 -4.3245 1.1679 4.4814 -79.4575 -145.6368 -141.7404 -2.3786 -4.1013 -0.7059 42.8207 -23.3586 -19.4621 -2.3786 -4.1013 -0.7059 -83.0157 -170.7425 43.1017 -47.0585 -32.8035 -7.5414 -10.0832 -42.9297 24.9499 9.3076 -6846.6679 -1534.6004 -617.0156 8.0287 -194.9067 -19.3604 213.3785 69.1725 215.9277 -1743.9603 -1628.1513 -358.2019 -13.1905 6.4548 11.5298 0 -1758.3598787 7.658E-9 9.829E-5 31.8361497,-17.3665279,-14.4696218,-1.7684348,-3.0491928,-0.5248229 C01 [X(C11H7N3O5S2)] 0.0528559 -1.7013725 0.4594676 @ 0.000219269 0.000026348 0.000016769 -0.000165509 -0.000037347 0.000060238 -0.000092953 -0.000015290 -0.000081502 -0.000074580 -0.000017458 -0.000010495 0.000000668 0.000012014 0.000030266 -0.000030158 0.000149710 -0.000032426 -0.000068037 -0.000003422 0.000165221 0.000049037 0.000023583 0.000146255 0.000114870 0.000316112 0.000123832 -0.000096389 -0.000106330 0.000086561 0.000247858 0.000093058 -0.000044654 -0.000015796 -0.000018766 0.000029387 -0.000111943 -0.000156140 0.000015739 -0.000031472 -0.000119730 -0.000011391 0.000053745 -0.000235885 -0.000447121 -0.000104121 0.000037314 -0.000031143 -0.000041402 -0.000008450 0.000048804 0.000067934 0.000002664 -0.000003662 -0.000016681 0.000024244 0.000006287 0.000151039 0.000122064 -0.000104653 -0.000023143 -0.000031653 0.000022108 -0.000083673 -0.000034083 0.000005487 0.000014590 -0.000011185 -0.000006463 0.000036416 0.000015609 -0.000000234 -0.000005915 0.000013398 -0.000005268 0.000012929 -0.000008617 0.000006855 -0.000006284 -0.000035038 0.000008435 -0.000000300 0.000003275 0.000006767 318.2647999999998 AuxInfo=1/0/N:21,18,19,16,17,12,4,5,1;20,11,13,14,15,10,9,8,6,7,3,2/E:(2,3)(4,5)(7,8);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3;1.3,2.3,3.3,4.3,5.3,6.2,9.1,10.1,11.1/rA:28S3SO1O1O1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s1;;;s3;;;s2;s1;s9s10s11;s6s8s11;s7s8s9;s12;s12;s16;s17;s2s10;s18s19;s9;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000272270 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H7N3O5S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2647999999998 0 1 AuxInfo=1/0/N:21,18,19,16,17,12,4,5,1;20,11,13,14,15,10,9,8,6,7,3,2/E:(2,3)(4,5)(7,8);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3;1.3,2.3,3.3,4.3,5.3,6.2,9.1,10.1,11.1/rA:28S3SO1O1O1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s1;;;s3;;;s2;s1;s9s10s11;s6s8s11;s7s8s9;s12;s12;s16;s17;s2s10;s18s19;s9;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27607.inp" -scrdir="/scratch/" chk=000272270-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 000272270 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 32 32 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000465 0.000106 0.035834 0.012886 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.345498e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1921.7726795069 240 556 240 83 83 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 28 28 28 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 0 318.2647999999998 AuxInfo=1/0/N:21,18,19,16,17,12,4,5,1;20,11,13,14,15,10,9,8,6,7,3,2/E:(2,3)(4,5)(7,8);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3;1.3,2.3,3.3,4.3,5.3,6.2,9.1,10.1,11.1/rA:28S3SO1O1O1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s1;;;s3;;;s2;s1;s9s10s11;s6s8s11;s7s8s9;s12;s12;s16;s17;s2s10;s18s19;s9;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.193900 0.000000 2.169325 5.303017 0.000000 1.624063 6.685572 3.235113 0.000000 1.633644 5.502551 2.867108 2.825016 0.000000 3.691354 3.323415 2.732826 3.890769 3.882097 0.000000 3.657089 5.905099 2.747975 5.238246 3.292235 4.757683 0.000000 2.858343 4.159142 1.358208 4.005766 2.779034 2.379839 2.380554 0.000000 4.642795 3.965213 3.619928 5.983894 3.751323 4.159162 2.329768 2.388877 0.000000 6.428293 2.685084 5.504924 7.460688 5.356134 4.805891 4.754871 4.146842 2.425295 0.000000 4.706046 1.796938 3.658736 5.488639 4.061683 2.427281 4.134701 2.415260 2.426121 2.379374 0.000000 1.889447 7.883913 3.141289 2.848594 2.929948 5.379199 3.870122 4.077891 5.603464 7.731218 6.257247 0.000000 5.129875 2.628149 4.112444 6.208759 4.211926 3.679888 3.598459 2.754502 1.385249 1.392817 1.397409 6.428598 0.000000 3.586834 2.901481 2.418035 4.269298 3.393803 1.249262 3.763899 1.484947 2.912871 3.738823 1.446450 5.174669 2.503115 0.000000 3.529441 4.655900 2.387854 4.968556 2.999104 3.734800 1.252503 1.450329 1.399836 3.724469 2.882262 4.327262 2.451772 2.626099 0.000000 2.811864 8.984079 4.223548 3.032864 4.031957 6.246591 5.257752 5.299634 6.978594 9.045694 7.438884 1.405684 7.734780 6.259683 5.697755 0.000000 2.842766 8.154621 3.450923 4.135561 3.380140 5.983673 3.163440 4.183300 5.243232 7.554039 6.419251 1.403352 6.305473 5.515790 3.984267 2.491349 0.000000 4.129125 10.253199 5.321396 4.441281 5.207321 7.555210 5.955188 6.405802 7.917575 10.111863 8.641611 2.403873 8.813548 7.497030 6.616215 1.413650 2.854110 0.000000 4.148592 9.544518 4.738681 5.245690 4.726184 7.341952 4.247765 5.529695 6.461091 8.820814 7.792785 2.399241 7.606990 6.896009 5.233502 2.847407 1.414927 2.459158 0.000000 6.956040 1.816545 6.063506 7.752262 5.959285 4.735578 5.818343 4.741572 3.535394 1.327443 2.478215 8.456950 2.226392 3.918878 4.674940 9.696375 8.459180 10.860333 9.786533 0.000000 4.652601 10.499502 5.530763 5.366959 5.486381 8.027941 5.537416 6.499421 7.693496 10.009962 8.792850 2.763591 8.755487 7.767349 6.420163 2.452157 2.456812 1.415177 1.415267 10.897867 0.000000 5.348563 4.710538 4.447158 6.778020 4.345433 5.181332 2.545495 3.318557 1.022923 2.638837 3.345409 6.090576 2.090013 3.935187 2.074289 7.491365 5.529981 8.312318 6.623948 3.921435 7.935065 0.000000 2.906704 8.966873 4.482663 2.510435 4.239711 6.098172 5.945149 5.574615 7.431754 9.330953 7.553484 2.180167 8.022662 6.311909 6.193441 1.094323 3.470924 2.200082 3.941319 9.848017 3.456965 8.042200 0.000000 2.970541 7.458553 3.109523 4.495984 3.110928 5.617615 2.117851 3.542058 4.263998 6.623359 5.691393 2.184977 5.415957 4.952685 3.057485 3.476124 1.095960 3.949319 2.199881 7.604054 3.460165 4.479862 4.361662 0.000000 4.983622 11.149656 6.240663 5.008718 6.122783 8.342579 7.039418 7.375721 8.973735 11.132717 9.584972 3.401826 9.827187 8.393213 7.668761 2.171963 3.948811 1.094710 3.451321 11.836630 2.183651 9.391656 2.533246 5.043955 0.000000 5.012825 9.973201 5.341728 6.236604 5.390212 7.996668 4.323158 5.988504 6.590776 8.981085 8.195041 3.396342 7.841353 7.423455 5.457282 3.941959 2.170587 3.450769 1.094617 10.042524 2.183009 6.599119 5.035851 2.527467 4.355740 0.000000 8.000386 2.539501 7.151670 8.753061 6.948197 5.713983 6.831189 5.831087 4.516554 2.135406 3.545470 9.513313 3.271011 4.974148 5.721517 10.749436 9.504406 11.916137 10.821580 1.089531 11.945937 4.765764 10.886692 8.635506 12.891125 11.050907 0.000000 5.747840 11.554984 6.559565 6.421397 6.546054 9.096678 6.410848 7.524438 8.626809 10.974403 9.831576 3.858882 9.740618 8.823527 7.372471 3.441288 3.445502 2.176133 2.176996 11.903957 1.095292 8.799630 4.362865 4.364358 2.510593 2.510849 12.946423 0.000000 C11H7N3O5S2 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 0 318.2647999999998 AuxInfo=1/0/N:21,18,19,16,17,12,4,5,1;20,11,13,14,15,10,9,8,6,7,3,2/E:(2,3)(4,5)(7,8);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3;1.3,2.3,3.3,4.3,5.3,6.2,9.1,10.1,11.1/rA:28S3SO1O1O1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s1;;;s3;;;s2;s1;s9s10s11;s6s8s11;s7s8s9;s12;s12;s16;s17;s2s10;s18s19;s9;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7010038 0.1414873 0.1253376 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= 11026 NPrTT= 56405 LenC2= 9111 LenP2D= 28576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.07D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 223 223 224 224 224 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1757.58105432096 -1757.67835910096 -0.097304779994 -1757.60577483319 0.072584267771 -1754.63722958820 2.968545244983 -1754.63716799964 0.000061588568 -1754.65768095608 -0.020512956446 -1743.22040737526 11.437273580821 -1747.23941516885 -4.019007793594 -1754.06188112417 -6.822465955321 -1756.38376587506 -2.321884750884 -1757.76845045512 -1.384684580065 -1755.73394875875 2.034501696378 -1757.80837997625 -2.074431217503 -1756.21595191409 1.592428062156 -1758.19699769054 -1.981045776451 -1758.28333625837 -0.086338567821 -1758.31462660576 -0.031290347392 -1758.35521177175 -0.040585165997 -1758.35939392107 -0.004182149320 -1758.35975048616 -0.000356565090 -1758.35985307600 -0.000102589839 -1758.35987054154 -0.000017465540 -1758.35987456770 -0.000004026154 -1758.35987568227 -0.000001114578 -1758.35987669876 -0.000001016487 -1758.35987718651 -0.000000487753 -1758.35987733897 -0.000000152454 -1758.35987734955 -0.000000010577 -1758.35987735029 -0.000000000749 -1758.35987735047 -0.000000000175 -1758.35987735043 0.000000000036 -1758.35987735 31 1.752087957632e+03 -7.985095106852e+03 2.552874592363e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390974. IVT= 194674 IEndB= 194674 NGot= 939524096 MDV= 521131763 LenX= 521131763 LenY= 521073722 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= 28920 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425205035. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.50D-14 1.15D-09 XBig12= 1.07D+03 1.69D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.50D-14 1.15D-09 XBig12= 6.45D+02 3.70D+00. 84 vectors produced by pass 2 Test12= 1.50D-14 1.15D-09 XBig12= 4.41D+00 3.96D-01. 84 vectors produced by pass 3 Test12= 1.50D-14 1.15D-09 XBig12= 7.75D-03 9.19D-03. 81 vectors produced by pass 4 Test12= 1.50D-14 1.15D-09 XBig12= 3.64D-06 1.86D-04. 30 vectors produced by pass 5 Test12= 1.50D-14 1.15D-09 XBig12= 4.65D-10 1.76D-06. 4 vectors produced by pass 6 Test12= 1.50D-14 1.15D-09 XBig12= 8.72D-14 5.00D-08. 2 vectors produced by pass 7 Test12= 1.50D-14 1.15D-09 XBig12= 1.77D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 453 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.741 2.049 206.165 6.275 3.469 100.791 644.324 69.848 637.046 -11.407 8.018 289.420 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2321.500S 2018-03-14T21:22:00.000+01:00 -88.29090 -88.16865 -18.83815 -18.79468 -18.79314 -18.78317 -18.77939 -14.13190 -14.09398 -14.06044 -10.07797 -10.04934 -10.03244 -10.00811 -9.98151 -9.97761 -9.94666 -9.94042 -9.94028 -9.93963 -9.93838 -7.88382 -7.76939 -5.90450 -5.90204 -5.89941 -5.79112 -5.78660 -5.78111 -1.05464 -0.99982 -0.98521 -0.97514 -0.95824 -0.90739 -0.90071 -0.81682 -0.80866 -0.77482 -0.73307 -0.72735 -0.71124 -0.64814 -0.64328 -0.62416 -0.59591 -0.58185 -0.55828 -0.55696 -0.52327 -0.50176 -0.48812 -0.47912 -0.46154 -0.44634 -0.44176 -0.43139 -0.42393 -0.42120 -0.41576 -0.40971 -0.40187 -0.39892 -0.39481 -0.38541 -0.37457 -0.35960 -0.34930 -0.33752 -0.33177 -0.31607 -0.28994 -0.28270 -0.27545 -0.27379 -0.26995 -0.26705 -0.26551 -0.25829 -0.25527 -0.24350 -0.24044 -0.23915 -0.16654 -0.12040 -0.09305 -0.06921 -0.06030 -0.05717 -0.05344 -0.04984 -0.00954 -0.00054 0.00699 0.03899 0.04069 0.06732 0.07040 0.07223 0.09324 0.09855 0.11121 0.12199 0.13577 0.14076 0.14486 0.16492 0.16758 0.19101 0.19510 0.19920 0.21419 0.21994 0.23025 0.23729 0.24067 0.24909 0.25228 0.25836 0.27397 0.27924 0.29152 0.29808 0.30341 0.30994 0.31299 0.31897 0.32810 0.33432 0.34282 0.34996 0.36338 0.36445 0.37041 0.37446 0.37829 0.38424 0.38525 0.39572 0.39593 0.40518 0.43233 0.43623 0.44055 0.44953 0.45332 0.46667 0.47829 0.49353 0.49818 0.50359 0.52824 0.54311 0.54747 0.54896 0.56576 0.57147 0.58706 0.58989 0.59912 0.60791 0.61828 0.63217 0.63663 0.64485 0.65925 0.67360 0.68419 0.70064 0.71007 0.72562 0.73685 0.74660 0.75979 0.76969 0.78137 0.79635 0.81515 0.81631 0.83096 0.85132 0.85565 0.88123 0.88873 0.90533 0.91372 0.92488 0.95554 0.95917 0.96806 0.97756 0.99571 1.00766 1.02088 1.05289 1.09131 1.10485 1.13008 1.15071 1.17781 1.25451 1.30987 1.35673 1.37962 1.39447 1.42592 1.44945 1.48626 1.67793 1.69239 1.71299 5.03962 5.04513 5.06744 5.09850 5.15973 5.16838 7.33958 7.40385 22.24704 22.25385 22.35850 22.43485 22.50241 22.51474 22.52493 22.60181 22.64485 22.64600 22.74664 31.40183 31.42124 31.48049 41.37056 41.40644 41.48101 41.52508 41.53081 191.57316 191.66357 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 S S O O O O O N N N C C C C C C C C C C C H H H H H H H 0.929264 0.380191 -0.227605 -0.483888 -0.508146 -0.169205 -0.236391 -0.138985 -0.357953 -0.002250 -0.418677 -0.060067 0.261518 0.299324 0.242160 -0.251646 -0.214267 -0.202012 -0.223140 -0.423040 -0.208825 0.369162 0.296241 0.333328 0.246007 0.246222 0.282631 0.240050 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 20 21 S S O O O O O N N N C C C C C C C C C C C 0.929264 0.380191 -0.227605 -0.483888 -0.508146 -0.169205 -0.236391 -0.138985 0.011208 -0.002250 -0.418677 -0.060067 0.261518 0.299324 0.242160 0.044595 0.119061 0.043995 0.023082 -0.140410 0.031225 0.00000 5.48760044e-02 1.74938461e+00 2.12791147e-01 3.59741156e+02 2.04908002e+00 2.06164831e+02 6.27503587e+00 3.46923135e+00 1.00791192e+02 -10.6365 -0.0018 0.0011 0.0016 2.9205 4.8635 22.8270 35.3693 48.1294 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8212 35.3589 48.0899 52.5214 72.2935 97.4603 123.7428 129.0425 148.0358 165.9271 183.2625 238.1729 242.9083 266.5472 292.4352 310.6880 349.1195 362.9868 386.0480 401.5176 405.0219 414.3725 421.8611 465.7275 486.8614 499.7263 550.2690 599.7899 612.6977 619.9521 649.3276 651.5327 670.6524 682.6815 686.3633 701.0535 726.2944 759.9637 789.5454 799.1518 805.0433 848.0766 850.5699 933.6982 943.6034 967.8170 989.8926 1003.6693 1005.5850 1007.3753 1042.1010 1062.8304 1084.3335 1140.2530 1174.6859 1184.3966 1190.8187 1207.6941 1254.6273 1318.0988 1326.4023 1382.5511 1420.9613 1437.7413 1455.2976 1483.5329 1552.4742 1569.0236 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