Gaussian 09 GINC-KIMIK2034 CBGUSER 000292577 EM64L-G09RevD.01 9-Apr-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 213.20880319999992 0 1 AuxInfo=1/0/N:10,11,8,9,13,12,7,3,6,4,5,2,1/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1,11.1,12.1/rA:17SS1FO1O1N2C3C3C3C3C3C3C2HHHH/rB:;s1;s1;s1;;s1;s7;s7;s8;s9;s6s10s11;s2s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13257.inp" -scrdir="/scratch/" chk=000292577.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292577 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 32 19 16 16 14 12 12 12 12 12 12 12 1 1 1 1 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 6 6 7 7 8 8 9 9 10 10 11 11 3 4 5 7 13 12 13 8 9 10 14 11 15 12 16 12 17 1.5799 1.4305 1.4305 1.7196 1.5639 1.3953 1.1953 1.4011 1.4011 1.3933 1.099 1.3933 1.0989 1.4097 1.0907 1.4097 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 12 1 1 8 7 7 10 7 7 11 8 8 12 9 9 12 6 6 10 1 1 1 1 1 1 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 7 5 7 7 13 8 9 9 10 14 14 11 15 15 12 16 16 12 17 17 10 11 11 103.5819 103.5888 101.7631 123.5009 110.7602 110.7528 162.9235 119.8289 119.8319 120.3375 120.4388 120.126 119.4336 120.4389 120.1273 119.4321 118.6172 120.6853 120.6973 118.6178 120.6981 120.6838 119.2504 119.1802 121.5492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 2 2 13 13 6 6 16 16 -1 -2 181.084 estimate D2E/DX2|estimate D2E/DX2 170.8799 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 3 3 4 4 5 5 13 13 1 1 9 9 1 1 8 8 7 7 14 14 7 7 15 15 8 8 16 16 9 9 17 17 1 1 1 1 1 1 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 7 7 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 8 9 8 9 8 9 10 11 10 14 10 14 11 15 11 15 12 16 12 16 12 17 12 17 6 11 6 11 6 10 6 10 90.3537 -90.1181 -160.0455 19.4828 -19.2523 160.2759 88.54 -93.0714 179.7767 0.2437 0.2509 -179.2822 -179.7784 -0.2509 -0.2526 179.2749 -0.0533 179.7452 179.483 -0.7185 0.0566 -179.7436 -179.4742 0.7257 178.2043 -0.1448 -1.5942 -179.9433 -178.2071 0.1431 1.5931 179.9433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 102 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 17 17 17 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= 4465 NPrTT= 22438 LenC2= 3856 LenP2D= 12974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.39D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01433 0.01754 0.01829 0.01971 0.02055 0.02074 0.02095 0.02105 0.02131 0.02134 0.02703 0.03152 0.05946 0.10115 0.11534 0.12540 0.14060 0.15979 0.16000 0.16000 0.16039 0.21221 0.22006 0.23329 0.24825 0.25000 0.25000 0.25155 0.25273 0.27381 0.33797 0.33834 0.34730 0.34758 0.40897 0.41780 0.44348 0.44642 0.45798 0.46578 0.49384 0.59347 0.81298 1.05181 1.08703 RFO step: Lambda=-4.34314095D-07. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000295 0.000063 0.000943 0.000194 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.890233e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 6 6 7 7 8 8 9 9 10 10 11 11 3 4 5 7 13 12 13 8 9 10 14 11 15 12 16 12 17 1.8597 1.606 1.606 1.8623 1.6228 1.3725 1.2095 1.4061 1.4061 1.4059 1.0942 1.4059 1.0942 1.4264 1.0934 1.4264 1.0934 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 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 3 3 3 4 4 5 12 1 1 8 7 7 10 7 7 11 8 8 12 9 9 12 6 6 10 1 1 1 1 1 1 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 7 5 7 7 13 8 9 9 10 14 14 11 15 15 12 16 16 12 17 17 10 11 11 105.8878 105.8951 97.5774 122.8264 110.6634 110.662 179.9807 118.0067 118.0047 123.9884 117.8529 120.9732 121.1701 117.8526 120.9742 121.1694 119.9522 120.5224 119.5251 119.9524 120.5223 119.5249 119.8011 119.7995 120.3991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 2 13 6 16 -1 179.9755 -DE/DX|=|0.0001 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 3 3 4 4 5 5 13 13 1 1 9 9 1 1 8 8 7 7 14 14 7 7 15 15 8 8 16 16 9 9 17 1 1 1 1 1 1 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 7 7 7 7 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 8 9 8 9 8 9 10 11 10 14 10 14 11 15 11 15 12 16 12 16 12 17 12 17 6 11 6 11 6 10 6 90.117 -90.0012 -159.6815 20.2003 -20.0922 159.7896 87.5192 -92.277 179.4648 0.166 -0.4094 -179.7082 -179.4673 -0.1675 0.4068 179.7066 0.3858 -179.8139 179.6831 -0.5166 -0.3807 179.8181 -179.679 0.5198 179.8181 -0.3869 0.0158 179.8109 -179.8207 0.3842 -0.0176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 213.20880319999992 AuxInfo=1/0/N:10,11,8,9,13,12,7,3,6,4,5,2,1/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1,11.1,12.1/rA:17SS1FO1O1N2C3C3C3C3C3C3C2HHHH/rB:;s1;s1;s1;;s1;s7;s7;s8;s9;s6s10s11;s2s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 8.603570 0.000000 1.579869 9.154134 0.000000 1.430530 9.182588 2.367253 0.000000 1.430549 9.176559 2.367379 2.520309 0.000000 5.893058 2.755632 6.399172 6.539837 6.539974 0.000000 1.719644 6.888585 2.561424 2.597600 2.597501 4.173431 0.000000 2.705046 6.307617 3.375372 3.856290 2.956943 3.683160 1.401121 0.000000 2.705107 6.316219 3.373138 2.957910 3.856842 3.682570 1.401145 2.430949 0.000000 4.003553 4.956763 4.584380 5.002808 4.338839 2.419983 2.425397 1.393326 2.814729 0.000000 4.003579 4.967867 4.582688 4.339560 5.003169 2.419101 2.425401 2.814732 1.393304 2.460512 0.000000 4.498140 4.124404 5.065510 5.179956 5.179803 1.395286 2.778503 2.410426 2.410403 1.409711 1.409696 0.000000 7.050138 1.563921 7.593881 7.658602 7.654564 1.195329 5.332562 4.790104 4.796325 3.467833 3.476554 2.562075 0.000000 2.859767 7.074067 3.454036 4.190763 2.576877 4.573127 2.171756 1.098970 3.426708 2.157318 3.913654 3.408939 5.615067 0.000000 2.859877 7.087702 3.450204 2.578673 4.191769 4.572254 2.171774 3.426693 1.098948 3.913628 2.157265 3.408884 5.624493 4.333519 0.000000 4.868817 4.776937 5.389876 5.969639 4.967525 2.663164 3.417539 2.163802 3.905402 1.090695 3.447949 2.178706 3.461111 2.490082 5.004311 0.000000 4.869029 4.797027 5.387503 4.968777 5.970380 2.661536 3.417670 3.905446 2.163952 3.447898 1.090736 2.178584 3.476296 5.004377 2.490258 4.348085 0.000000 2.6214864 0.2158589 0.2078367 -14.07440 -10.02545 -10.02131 -9.97969 -9.96948 -9.96945 -9.96258 -9.96252 -7.98567 -7.71352 -6.00472 -6.00361 -6.00030 -5.73635 -5.72749 -5.72627 -1.21495 -1.08854 -1.02168 -0.93384 -0.85467 -0.79537 -0.75812 -0.74338 -0.69911 -0.61791 -0.61504 -0.56815 -0.55786 -0.49395 -0.49174 -0.45071 -0.45013 -0.43591 -0.43377 -0.42724 -0.41367 -0.39761 -0.39245 -0.38862 -0.37756 -0.36188 -0.34210 -0.31347 -0.30208 -0.30135 -0.29089 -0.28734 -0.25078 -0.24481 -0.12406 -0.09254 -0.05125 -0.04598 -0.02296 0.00756 0.03382 0.04831 0.06863 0.06926 0.07901 0.10522 0.10639 0.13469 0.14668 0.15411 0.17434 0.21077 0.21904 0.22729 0.24928 0.25007 0.27974 0.28506 0.30158 0.31522 0.31673 0.32298 0.33854 0.34569 0.34821 0.36009 0.37615 0.38362 0.39549 0.39873 0.40251 0.43146 0.44829 0.47945 0.52405 0.52688 0.54780 0.55570 0.57298 0.58316 0.59022 0.60425 0.60912 0.62589 0.64949 0.67463 0.67932 0.69924 0.74487 0.76108 0.77080 0.81575 0.82992 0.84098 0.86341 0.88765 0.90059 0.90247 0.93600 0.95231 0.97673 1.00037 1.00555 1.10059 1.13843 1.18459 1.29282 1.29347 1.40829 1.47056 1.51403 1.84246 4.96839 5.02531 5.07522 5.07785 5.12731 5.17870 7.24545 7.42469 22.24076 22.38092 22.47668 22.51584 22.57980 22.65555 22.73078 31.45544 41.49506 41.50949 52.90276 191.49273 191.67533 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.38193 -88.10936 -24.30427 -18.78880 -18.78879 -14.07440 -10.02545 -10.02131 -9.97969 -9.96948 -9.96945 -9.96258 -9.96252 -7.98567 -7.71352 -6.00472 -6.00361 -6.00030 -5.73635 -5.72749 -5.72627 -1.21495 -1.08854 -1.02168 -0.93384 -0.85467 -0.79537 -0.75812 -0.74338 -0.69911 -0.61791 -0.61504 -0.56815 -0.55786 -0.49395 -0.49174 -0.45071 -0.45013 -0.43591 -0.43377 -0.42724 -0.41367 -0.39761 -0.39245 -0.38862 -0.37756 -0.36188 -0.34210 -0.31347 -0.30208 -0.30135 -0.29089 -0.28734 -0.25078 -0.24481 -0.12406 -0.09254 -0.05125 -0.04598 -0.02296 0.00756 0.03382 0.04831 0.06863 0.06926 0.07901 0.10522 0.10639 0.13469 0.14668 0.15411 0.17434 0.21077 0.21904 0.22729 0.24928 0.25007 0.27974 0.28506 0.30158 0.31522 0.31673 0.32298 0.33854 0.34569 0.34821 0.36009 0.37615 0.38362 0.39549 0.39873 0.40251 0.43146 0.44829 0.47945 0.52405 0.52688 0.54780 0.55570 0.57298 0.58316 0.59022 0.60425 0.60912 0.62589 0.64949 0.67463 0.67932 0.69924 0.74487 0.76108 0.77080 0.81575 0.82992 0.84098 0.86341 0.88765 0.90059 0.90247 0.93600 0.95231 0.97673 1.00037 1.00555 1.10059 1.13843 1.18459 1.29282 1.29347 1.40829 1.47056 1.51403 1.84246 4.96839 5.02531 5.07522 5.07785 5.12731 5.17870 7.24545 7.42469 22.24076 22.38092 22.47668 22.51584 22.57980 22.65555 22.73078 31.45544 41.49506 41.50949 52.90276 191.49273 191.67533 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 -0.00001 0.00000 0.00033 0.00036 0.00000 0.00000 0.00000 0.01943 0.01602 0.00000 0.00006 0.00281 -0.00578 -0.00555 -0.00001 0.01076 0.00042 0.01353 -0.00205 0.00025 0.01195 -0.00003 -0.00220 0.00007 0.00000 0.00158 -0.00149 -0.00112 0.00000 -0.00076 0.00000 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0.00066 -0.00153 0.00134 0.00073 0.00224 0.00085 0.00000 0.00077 -0.00006 0.00009 -0.00026 -0.00475 0.00325 -0.00898 -0.00102 0.01303 -0.00556 -0.00564 0.01565 0.00834 0.00738 -0.01098 0.00124 0.01185 0.00581 0.01822 0.10138 -0.02398 -0.11515 -0.02775 0.03642 0.02454 0.04062 -0.02322 -0.03948 -0.00919 0.11944 0.00230 0.00848 0.00949 0.01449 -0.00710 -0.00635 0.01220 0.00725 0.00638 0.00011 -0.01618 -0.00805 0.11278 0.05644 -0.21028 -0.11404 0.01164 -0.21678 0.31821 0.72774 0.28972 -0.15299 -0.24051 -0.21416 0.60585 -0.26918 0.71507 1.08100 -1.28064 -0.60059 0.19062 -0.08306 -1.03972 0.31899 -1.45942 0.46892 0.44173 0.51071 -0.93078 1.49692 -0.77494 -0.76723 0.21523 0.52356 -1.06939 -0.67625 0.51682 -0.42634 -0.51620 -0.33419 0.06688 0.04934 1.86639 0.35116 -0.96320 -2.31243 -0.80404 -0.36108 0.98570 -1.03803 0.03898 0.31520 0.35793 0.21693 1.13079 0.25238 -0.15238 0.10192 0.31072 0.31578 0.14600 0.56009 -0.05750 -0.50001 1.75595 2.00557 -1.28005 0.37912 -1.70644 -2.31338 1.46357 -1.89736 2.33021 1.08638 0.36571 -0.35420 -0.02105 -0.08034 -0.00268 0.02333 -0.08882 0.02558 -0.10956 -0.13411 -0.04615 -0.04372 -0.11979 0.13874 -0.00376 -0.01733 0.07767 -0.01183 0.02761 0.04190 0.01386 -0.02599 -0.02539 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74092 1.22755 0.97461 1.00635 1.18738 0.26179 1.80147 1.80206 1.79686 0.20741 0.20650 0.20811 0.77836 0.78115 0.71440 0.44601 0.18973 0.40442 0.74106 1.22733 0.97778 1.00796 1.09681 0.81207 1.79090 1.80412 1.80188 0.21344 0.20984 0.21034 0.58937 0.77331 0.74218 0.23947 0.79067 0.74378 1.13100 0.86130 1.01628 0.95605 1.37569 1.40361 1.15570 0.51477 0.51057 0.39900 1.13253 0.85899 0.96397 1.00598 1.22140 1.01292 1.18194 0.42992 0.29378 0.42066 1.13253 0.85899 0.96397 1.00597 1.22185 1.01179 1.18264 0.43031 0.29289 0.42127 1.15905 0.83118 0.83760 0.52089 1.00289 1.08021 1.04821 -0.38414 0.32862 0.32270 1.17416 0.81394 0.74667 0.57698 0.85314 0.95963 0.88480 -0.07500 0.01577 0.26264 1.17438 0.81402 0.75577 0.54035 0.93262 0.94656 0.73814 -0.02222 0.09243 0.19907 1.17438 0.81402 0.75576 0.54007 0.93285 0.94634 0.73817 -0.02136 0.09150 0.19903 1.17435 0.81405 0.75507 0.54533 0.92502 0.93335 0.77344 0.07865 0.13811 0.22580 1.17435 0.81405 0.75507 0.54598 0.92494 0.93361 0.77323 0.07822 0.13911 0.22567 1.17439 0.81415 0.77091 0.29809 0.80426 0.96672 0.81117 -0.12910 -0.22228 0.19673 1.17445 0.81426 0.80366 0.70637 1.01077 0.79348 0.80093 0.18414 0.21529 0.23209 0.50551 0.20822 0.50554 0.20823 0.51079 0.21284 0.51075 0.21274 -4.0773 -0.0088 0.4755 4.1050 -117.5843 -83.6516 -92.1324 -0.0061 1.2310 0.0017 -19.7949 14.1378 5.6570 -0.0061 1.2310 0.0017 34.9433 -0.6474 -11.7680 0.1227 -0.3333 7.1812 13.7473 -0.1304 3.4217 -0.0399 -5995.7002 -405.7466 -189.4171 2.9114 12.4394 2.1049 0.1097 -20.8489 0.0479 -1048.8955 -974.4571 -113.6471 -0.0881 12.1747 0.8584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.20880319999992 AuxInfo=1/0/N:10,11,8,9,13,12,7,3,6,4,5,2,1/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1,11.1,12.1/rA:17SS1FO1O1N2C3C3C3C3C3C3C2HHHH/rB:;s1;s1;s1;;s1;s7;s7;s8;s9;s6s10s11;s2s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 8.842168 0.000000 1.859724 9.280054 0.000000 1.605963 9.526115 2.770001 0.000000 1.605968 9.525926 2.770138 2.820375 0.000000 6.009857 2.832315 6.527341 6.744320 6.744333 0.000000 1.862342 6.979848 2.800056 2.856264 2.856244 4.147533 0.000000 2.811569 6.440241 3.551073 4.103909 3.136733 3.701667 1.406141 0.000000 2.811544 6.440505 3.549746 3.137110 4.104178 3.701661 1.406145 2.482967 0.000000 4.118897 5.066985 4.733164 5.241491 4.526747 2.421576 2.408559 1.405936 2.850127 0.000000 4.118873 5.067324 4.732144 4.526998 5.241708 2.421566 2.408554 2.850119 1.405930 2.475486 0.000000 4.637387 4.204788 5.224186 5.415280 5.415280 1.372473 2.775060 2.452268 2.452276 1.426357 1.426369 0.000000 7.219392 1.622777 7.695890 7.927835 7.927851 1.209538 5.357070 4.858115 4.858110 3.515954 3.515949 2.582011 0.000000 2.930128 7.219991 3.609896 4.418563 2.689082 4.600107 2.181359 1.094249 3.466883 2.183248 3.944087 3.453168 5.694209 0.000000 2.930101 7.220392 3.607632 2.689853 4.419021 4.600087 2.181371 3.466888 1.094247 3.944094 2.183235 3.453171 5.694190 4.358460 0.000000 4.987115 4.869784 5.531955 6.217557 5.135348 2.658100 3.410212 2.175667 3.943345 1.093369 3.461112 2.183356 3.494860 2.527612 5.037395 0.000000 4.987080 4.870396 5.530410 5.135740 6.217884 2.658075 3.410203 3.943331 2.175657 3.461104 1.093363 2.183360 3.494843 5.037383 2.527592 4.356244 0.000000 2.2293569 0.2041088 0.1972323 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= 144 144 144 144 145 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 4465 NPrTT= 22438 LenC2= 3816 LenP2D= 12757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.20D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 144 144 144 144 144 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1368.74225582309 -1368.66805072254 0.074205100549 -1369.06111285491 -0.393062132362 -1369.05240656821 0.008706286691 -1369.18341349566 -0.131006927445 -1369.19862355259 -0.015210056926 -1369.20787396587 -0.009250413282 -1369.20815173726 -0.000277771396 -1369.20819551461 -0.000043777348 -1369.20819787658 -0.000002361967 -1369.20830415786 -0.000106281283 -1369.20830441687 -0.000000259007 -1369.20830424929 0.000000167583 -1369.20830447791 -0.000000228628 -1369.20830449881 -0.000000020897 -1369.20830449924 -0.000000000432 -1369.20830449947 -0.000000000225 -1369.20830449950 -0.000000000029 -1369.20830449951 -0.000000000008 -1369.20830450 19 1.366635147326e+03 -5.095127766671e+03 1.428379004856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181520. IVT= 91580 IEndB= 91580 NGot= 939524096 MDV= 868204437 LenX= 868204437 LenY= 868180280 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60415223e+00 -3.44818606e-03 1.87064247e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 9 8 8 7 6 6 6 6 6 6 6 1 1 1 1 -0.099975050 -0.000098690 0.000596589 -0.052030160 0.000399606 -0.008376556 0.032661866 -0.000296837 0.141620935 0.065943244 -0.174579409 -0.073740814 0.065479006 0.175062651 -0.072900724 0.049022627 -0.000196625 -0.003283290 -0.058987479 -0.000083895 0.003349800 0.009092288 0.016683396 -0.000055819 0.009152393 -0.016656181 -0.000071737 0.000140080 0.002968854 -0.000262876 0.000162443 -0.002956783 -0.000228636 -0.028488785 -0.000122466 0.006762916 0.011255612 -0.000150456 0.006705046 -0.000187439 -0.002424669 -0.000206442 -0.000187004 0.002414651 -0.000208544 -0.001536777 0.000376096 0.000149468 -0.001516865 -0.000339241 0.000150684 0.175062651 0.048929708 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1369.30809745002 -1369.30812959833 -0.000032148316 -1369.30811925677 0.000010341565 -1369.30813210683 -0.000012850061 -1369.30813235474 -0.000000247912 -1369.30813244867 -0.000000093931 -1369.30813246501 -0.000000016337 -1369.30813246561 -0.000000000600 -1369.30813246582 -0.000000000215 -1369.30813246586 -0.000000000034 -1369.30813246586 0.000000000003 -1369.30813247 11 1.364641263871e+03 -5.008492611807e+03 1.386822489612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181520. IVT= 91580 IEndB= 91580 NGot= 939524096 MDV= 868204437 LenX= 868204437 LenY= 868180280 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= 11935 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.350151 -88.115520 -24.265153 -18.819785 -18.819780 -14.084558 -10.036825 -10.028060 -10.003679 -9.977248 -9.977225 -9.970861 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6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74108 1.22731 0.97819 1.00471 1.17549 0.52198 1.79808 1.79656 1.79517 0.20869 0.20738 0.20985 0.71808 0.71406 0.66339 0.45377 0.21473 0.47417 0.74109 1.22728 0.97846 1.00750 1.10501 0.81674 1.78820 1.80415 1.80234 0.21358 0.21005 0.21049 0.55795 0.76982 0.74396 0.24825 0.80737 0.77615 1.13116 0.86131 1.02659 0.95728 1.38909 1.39098 1.06628 0.54877 0.54418 0.42650 1.13291 0.85879 0.99005 1.01157 1.21626 0.90640 1.12728 0.47056 0.32073 0.43957 1.13291 0.85879 0.99005 1.01156 1.21630 0.90536 1.12828 0.47059 0.32019 0.44011 1.15901 0.83124 0.83548 0.51028 1.01081 1.08225 1.04734 -0.45586 0.34071 0.33164 1.17442 0.81392 0.75100 0.62058 0.76209 0.95511 0.86547 -0.06246 -0.02198 0.26704 1.17439 0.81406 0.75734 0.54251 0.92460 0.94360 0.74511 -0.00779 0.08209 0.20206 1.17439 0.81406 0.75734 0.54246 0.92462 0.94356 0.74513 -0.00770 0.08191 0.20205 1.17438 0.81406 0.75667 0.55299 0.91639 0.92896 0.76757 0.07703 0.13607 0.22903 1.17438 0.81406 0.75667 0.55298 0.91637 0.92898 0.76756 0.07695 0.13615 0.22902 1.17436 0.81423 0.76774 0.27959 0.81092 0.95839 0.81883 -0.11557 -0.21373 0.19852 1.17452 0.81433 0.79887 0.77121 0.99664 0.76994 0.78495 0.22509 0.21525 0.21067 0.50498 0.20152 0.50498 0.20154 0.50962 0.21569 0.50962 0.21568 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S S F O O N C C C C C C C H H H H 1.097319 0.191605 -0.342140 -0.474115 -0.474148 0.307104 -0.125200 -0.177958 -0.177813 -0.353138 -0.353138 0.506709 -0.761457 0.293504 0.293478 0.274695 0.274696 0.00000 -1.79940483e+00 2.80873758e-04 -2.37594879e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5736 0.0007 -0.6039 4.6133 -120.3294 -83.3079 -94.2835 -0.0026 -1.2351 0.0095 -21.0225 15.9991 5.0234 -0.0026 -1.2351 0.0095 25.3649 -0.0461 -26.4292 0.9684 0.0065 -9.7723 8.4293 0.0251 -1.7713 -0.0135 -6351.7542 -435.0925 -230.0046 -0.3764 57.3089 -0.3558 -0.0630 22.2918 -0.1405 -1107.1283 -1050.8503 -124.4224 -0.0785 29.5681 0.0190 0 -1369.3081325 7.702E-9 1.067E-4 -15.6297131,11.8949065,3.7348066,-0.0019187,-0.9182456,0.0070376 C01 [X(C7H4F1N1O2S2)] -1.7994048 0.0002809 -0.2375949 @ -0.000058384 -0.000000582 0.000397064 0.000183876 -0.000017548 -0.000015564 -0.000033342 0.000000165 -0.000216561 0.000086899 -0.000269390 -0.000087394 0.000086949 0.000269682 -0.000086029 -0.000004092 -0.000010887 -0.000078045 -0.000157709 0.000001294 0.000015345 0.000082629 0.000006748 -0.000037063 0.000081254 -0.000007336 -0.000034302 -0.000070492 0.000000599 -0.000008255 -0.000067266 0.000006241 -0.000010347 0.000141728 -0.000012624 0.000076235 -0.000270403 0.000036458 0.000058304 -0.000004431 0.000000846 0.000006044 -0.000004456 -0.000000480 0.000004930 0.000004846 -0.000007377 0.000008366 0.000002394 0.000004190 0.000007273 213.20880319999992 AuxInfo=1/0/N:10,11,8,9,13,12,7,3,6,4,5,2,1/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1,11.1,12.1/rA:17SS1FO1O1N2C3C3C3C3C3C3C2HHHH/rB:;s1;s1;s1;;s1;s7;s7;s8;s9;s6s10s11;s2s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000292577 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H4FNO2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.20880319999992 0 1 AuxInfo=1/0/N:10,11,8,9,13,12,7,3,6,4,5,2,1/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1,11.1,12.1/rA:17SS1FO1O1N2C3C3C3C3C3C3C2HHHH/rB:;s1;s1;s1;;s1;s7;s7;s8;s9;s6s10s11;s2s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21169.inp" -scrdir="/scratch/" chk=000292577-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 000292577 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 32 19 16 16 14 12 12 12 12 12 12 12 1 1 1 1 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000397 0.000107 0.004205 0.001195 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.795698e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 887.7207076136 154 352 154 55 55 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.20880319999992 AuxInfo=1/0/N:10,11,8,9,13,12,7,3,6,4,5,2,1/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1,11.1,12.1/rA:17SS1FO1O1N2C3C3C3C3C3C3C2HHHH/rB:;s1;s1;s1;;s1;s7;s7;s8;s9;s6s10s11;s2s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 8.842168 0.000000 1.859724 9.280053 0.000000 1.605963 9.526116 2.770001 0.000000 1.605969 9.525926 2.770138 2.820375 0.000000 6.009856 2.832315 6.527340 6.744320 6.744333 0.000000 1.862343 6.979847 2.800057 2.856264 2.856245 4.147532 0.000000 2.811570 6.440240 3.551073 4.103910 3.136733 3.701667 1.406142 0.000000 2.811543 6.440506 3.549746 3.137110 4.104178 3.701661 1.406145 2.482968 0.000000 4.118897 5.066985 4.733163 5.241491 4.526746 2.421575 2.408559 1.405935 2.850127 0.000000 4.118873 5.067324 4.732144 4.526999 5.241708 2.421566 2.408554 2.850119 1.405931 2.475485 0.000000 4.637386 4.204789 5.224185 5.415280 5.415280 1.372473 2.775059 2.452267 2.452276 1.426357 1.426368 0.000000 7.219392 1.622778 7.695890 7.927835 7.927850 1.209538 5.357070 4.858115 4.858111 3.515954 3.515948 2.582011 0.000000 2.930128 7.219990 3.609896 4.418564 2.689082 4.600106 2.181359 1.094249 3.466883 2.183248 3.944087 3.453168 5.694209 0.000000 2.930100 7.220393 3.607632 2.689853 4.419021 4.600087 2.181371 3.466888 1.094247 3.944094 2.183236 3.453171 5.694190 4.358460 0.000000 4.987115 4.869783 5.531955 6.217558 5.135348 2.658100 3.410212 2.175667 3.943346 1.093370 3.461112 2.183356 3.494860 2.527612 5.037395 0.000000 4.987079 4.870397 5.530409 5.135740 6.217883 2.658075 3.410202 3.943331 2.175657 3.461103 1.093363 2.183359 3.494843 5.037382 2.527592 4.356243 0.000000 C7H4FNO2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.20880319999992 AuxInfo=1/0/N:10,11,8,9,13,12,7,3,6,4,5,2,1/E:(1,2)(3,4)(10,11)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.2,10.1,11.1,12.1/rA:17SS1FO1O1N2C3C3C3C3C3C3C2HHHH/rB:;s1;s1;s1;;s1;s7;s7;s8;s9;s6s10s11;s2s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 2.2293565 0.2041088 0.1972323 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= 4465 NPrTT= 22438 LenC2= 3816 LenP2D= 12757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.20D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 144 144 144 144 144 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1368.78862565547 -1368.92738070657 -0.138755051100 -1368.40104582387 0.526334882698 -1368.73208665197 -0.331040828093 -1369.27572888383 -0.543642231864 -1369.27332753643 0.002401347398 -1369.30190002767 -0.028572491235 -1369.30723737411 -0.005337346437 -1369.30809456795 -0.000857193843 -1369.30813262221 -0.000038054263 -1369.30813720326 -0.000004581045 -1369.30814515448 -0.000007951223 -1369.30813188481 0.000013269666 -1369.30813188217 0.000000002642 -1369.30813169006 0.000000192109 -1369.30813211123 -0.000000421171 -1369.30813215952 -0.000000048286 -1369.30813216029 -0.000000000772 -1369.30813216116 -0.000000000871 -1369.30813216122 -0.000000000059 -1369.30813216125 -0.000000000033 -1369.30813216124 0.000000000013 -1369.30813216 22 1.364641273613e+03 -5.008492603948e+03 1.386822490561e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181768. IVT= 91828 IEndB= 91828 NGot= 939524096 MDV= 868204189 LenX= 868204189 LenY= 868180032 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= 11935 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73095337. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.01D-14 1.85D-09 XBig12= 1.20D+03 2.12D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.01D-14 1.85D-09 XBig12= 4.38D+02 7.32D+00. 51 vectors produced by pass 2 Test12= 1.01D-14 1.85D-09 XBig12= 3.26D+00 3.48D-01. 51 vectors produced by pass 3 Test12= 1.01D-14 1.85D-09 XBig12= 9.36D-03 1.59D-02. 49 vectors produced by pass 4 Test12= 1.01D-14 1.85D-09 XBig12= 1.00D-05 7.94D-04. 18 vectors produced by pass 5 Test12= 1.01D-14 1.85D-09 XBig12= 7.31D-09 2.09D-05. 4 vectors produced by pass 6 Test12= 1.01D-14 1.85D-09 XBig12= 9.66D-13 1.28D-07. 1 vectors produced by pass 7 Test12= 1.01D-14 1.85D-09 XBig12= 4.97D-16 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 276 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.714 -0.006 107.468 -5.843 0.008 61.250 654.026 -0.029 289.486 -20.050 0.052 135.641 (Enter /mnt/data/applications/G09/g09/l716.exe) PT572.600S Mon Apr 9 22:55:25 2018 -88.35015 -88.11552 -24.26515 -18.81978 -18.81978 -14.08456 -10.03682 -10.02806 -10.00368 -9.97725 -9.97722 -9.97086 -9.97084 -7.94086 -7.71700 -5.96074 -5.95919 -5.95801 -5.74069 -5.73091 -5.72991 -1.06799 -1.00556 -0.93884 -0.93727 -0.85040 -0.78625 -0.74640 -0.74196 -0.69674 -0.62565 -0.62151 -0.56356 -0.51734 -0.49177 -0.47830 -0.45597 -0.44400 -0.44104 -0.43495 -0.42465 -0.41369 -0.39691 -0.38265 -0.36648 -0.33517 -0.33072 -0.32027 -0.30536 -0.29572 -0.29365 -0.28883 -0.28416 -0.25283 -0.24462 -0.16322 -0.12718 -0.09945 -0.08655 -0.06089 -0.03124 -0.02075 -0.00840 0.00886 0.05476 0.06327 0.09475 0.10154 0.11813 0.12821 0.14344 0.16706 0.21054 0.21121 0.22340 0.24677 0.25065 0.27014 0.27368 0.28329 0.30599 0.31079 0.31528 0.33154 0.33920 0.35082 0.35756 0.36426 0.37361 0.38053 0.38943 0.40168 0.42363 0.44631 0.47768 0.49338 0.52443 0.54347 0.54627 0.55619 0.58597 0.58785 0.59382 0.60211 0.62840 0.63464 0.66338 0.67269 0.69983 0.74846 0.75039 0.75423 0.77463 0.81350 0.81800 0.86121 0.89117 0.89674 0.90424 0.92804 0.94083 0.96729 0.98889 0.99516 1.12751 1.16262 1.20304 1.28226 1.29160 1.34507 1.39217 1.40405 1.71923 4.96519 5.01659 5.05198 5.07199 5.07427 5.15238 7.22880 7.40109 22.22566 22.35700 22.45848 22.50918 22.55890 22.63955 22.70700 31.44451 41.38566 41.39159 52.84354 191.45269 191.64242 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S S F O O N C C C C C C C H H H H 1.097316 0.191603 -0.342141 -0.474115 -0.474148 0.307101 -0.125201 -0.177955 -0.177811 -0.353138 -0.353139 0.506713 -0.761456 0.293503 0.293477 0.274695 0.274697 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S F O O N C C C C C C C 1.097316 0.191603 -0.342141 -0.474115 -0.474148 0.307101 -0.125201 0.115548 0.115666 -0.078443 -0.078442 0.506713 -0.761456 0.00000 -1.79804724e+00 1.74236373e-04 -2.47599785e-01 3.01714146e+02 -5.81275806e-03 1.07467875e+02 -5.84266594e+00 8.26412668e-03 6.12501451e+01 -14.2379 -8.4677 -4.5567 -0.0032 -0.0021 -0.0011 16.9557 31.1222 38.0310 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 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 16.5925 30.7329 38.0253 99.1500 132.0560 175.8527 205.6232 227.7557 290.2763 330.6767 357.0887 373.7574 388.2002 406.7902 436.2549 443.7569 478.1574 515.2584 557.6573 618.2906 689.3260 713.9207 828.6723 845.9354 853.9724 902.8437 967.4591 978.5959 984.9948 996.2757 1045.6946 1112.7619 1179.9651 1286.1067 1291.1975 1363.0287 1410.8505 1468.1838 1570.9221 1588.9464 2187.5182 3161.6955 3161.9690 3179.9174 3183.0407 11.8771 5.5686 12.7410 13.2637 9.8976 11.3795 14.6968 13.2967 12.2957 12.6979 9.0846 13.1860 8.9806 2.9286 10.1053 6.5137 11.6885 3.6562 11.7721 7.2434 7.7410 3.4974 1.2412 1.5804 17.3263 7.7175 1.3398 1.3749 5.1821 15.8919 2.4505 1.3277 1.1175 4.1488 1.2612 5.7401 3.8599 2.4972 7.7891 6.1123 12.8953 1.0896 1.0900 1.0971 1.0983 0.0019 0.0031 0.0109 0.0768 0.1017 0.2073 0.3661 0.4064 0.6104 0.8181 0.6825 1.0853 0.7974 0.2855 1.1331 0.7557 1.5745 0.5719 2.1569 1.6315 2.1672 1.0503 0.5022 0.6663 7.4447 3.7064 0.7388 0.7757 2.9622 9.2936 1.5788 0.9686 0.9167 4.0432 1.2389 6.2832 4.5267 3.1715 11.3252 9.0923 36.3567 6.4176 6.4211 6.5361 6.5560 1.0974 0.0051 2.6696 1.4602 4.6777 4.7033 0.2474 4.4810 4.8570 0.4493 2.1863 77.1589 0.9085 0.0123 1.7339 2.6434 26.6800 30.8777 188.2742 0.0119 69.2379 0.3648 0.2303 88.6846 136.8205 44.3157 0.8942 1.7200 6.3318 77.4298 49.8751 5.8336 16.8088 12.5074 3.1551 0.0884 15.0701 33.2934 3.4600 186.2331 1801.9420 3.2027 1.2106 0.0739 6.6671 16 16 9 8 8 7 6 6 6 6 6 6 6 1 1 1 1 0.00 0.07 0.00 0.00 0.37 0.00 0.00 0.14 0.00 0.11 0.11 0.03 -0.12 0.11 -0.03 0.00 -0.41 0.00 0.00 -0.08 0.00 -0.10 -0.13 0.06 0.10 -0.13 -0.06 -0.10 -0.24 0.06 0.10 -0.24 -0.06 0.00 -0.30 0.00 0.00 -0.03 0.00 -0.17 -0.08 0.10 0.17 -0.08 -0.10 -0.17 -0.28 0.11 0.17 -0.28 -0.11 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.23 0.00 -0.02 -0.11 0.17 0.02 -0.11 -0.17 0.00 0.05 0.00 0.00 -0.01 0.00 0.02 0.00 0.23 -0.02 0.00 -0.23 0.02 0.02 0.23 -0.02 0.02 -0.23 0.00 0.03 0.00 0.00 0.01 0.00 0.04 -0.01 0.39 -0.04 -0.01 -0.39 0.04 0.03 0.41 -0.04 0.03 -0.41 0.02 0.00 0.08 0.02 0.00 0.34 -0.29 0.00 0.13 0.10 0.00 0.18 0.10 0.00 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