Gaussian 09 GINC-KIMIK2079 CBGUSER 000280454 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 170.10119999999995 0 1 AuxInfo=1/0/N:12,6,7,9,10,13,5,8,11,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.2,11.1,12.1/rA:20OO1O1N2C3C3C3C3C3C3C3CC2HHHHHHH/rB:;;;;s5;s5;s4;s6s8;s7s8;s1s2s5;s1;s3s4;s6;s7;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19996.inp" -scrdir="/scratch/" chk=000280454.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 000280454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 (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 1 1 2 3 4 4 5 5 5 6 6 7 7 8 8 9 10 12 12 12 11 12 11 13 8 13 6 7 11 9 14 10 15 9 10 16 17 18 19 20 1.3811 1.4535 1.21 1.1726 1.416 1.233 1.4059 1.4039 1.4807 1.3931 1.0958 1.3939 1.0952 1.4079 1.4075 1.09 1.0898 1.0948 1.0948 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 6 6 7 5 5 9 5 5 10 4 4 9 6 6 8 7 7 8 1 1 2 1 1 1 18 18 19 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 13 7 11 11 9 14 14 10 15 15 9 10 10 8 16 16 8 17 17 2 5 5 18 19 20 19 20 20 116.2318 137.8272 120.4142 118.0025 121.5831 120.1519 119.449 120.399 120.1229 119.5834 120.2937 119.2221 119.2587 121.4005 118.9321 120.5745 120.4871 118.9771 120.5501 120.4663 121.3341 110.4125 128.2533 102.4798 109.5584 109.5917 112.0952 112.1167 110.675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 3 3 13 13 4 4 17 17 -1 -2 184.3494 estimate D2E/DX2|estimate D2E/DX2 198.7964 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 12 12 11 11 11 13 13 7 7 11 11 6 6 11 11 6 6 7 7 5 5 14 14 5 5 15 15 4 4 10 10 4 4 9 9 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 12 12 12 8 8 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 2 5 18 19 20 9 10 9 14 9 14 10 15 10 15 1 2 1 2 8 16 8 16 8 17 8 17 6 16 6 16 7 17 7 17 0.2066 -179.8867 -179.8502 60.9755 -60.6361 92.2488 -91.6546 -0.3908 179.6467 179.7839 -0.1787 0.4023 -179.6359 -179.7787 0.1831 179.8432 -0.2582 0.02 179.9185 0.2207 179.3115 -179.8171 -0.7263 -0.2437 -179.3249 179.7947 0.7135 175.944 -3.1476 -0.0662 -179.1578 -175.9311 3.1508 0.0776 179.1596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 120 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 3852 LenP2D= 13486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.76D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00856 0.00984 0.01021 0.01682 0.01727 0.01942 0.01966 0.02014 0.02059 0.02066 0.02094 0.02100 0.02119 0.02122 0.04597 0.05709 0.10193 0.10669 0.14852 0.15824 0.16000 0.16001 0.16003 0.16018 0.16080 0.16161 0.21991 0.22700 0.23724 0.24638 0.25019 0.25361 0.25804 0.27539 0.32535 0.34156 0.34224 0.34267 0.34269 0.34422 0.34822 0.34910 0.37640 0.40293 0.41627 0.42121 0.44572 0.44904 0.45569 0.47514 0.49125 0.86159 1.00330 1.14492 RFO step: Lambda=-3.41364106D-05. 1 0.00078059 0.00394526 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.63683 2.80271 2.37510 2.30628 2.60926 2.28238 2.68086 2.68105 2.81160 2.65252 2.06868 2.65445 2.06584 2.68953 2.68943 2.06755 2.06767 2.07577 2.08269 2.08269 2.01647 3.13735 2.08627 2.06402 2.13290 2.10413 2.06884 2.11021 2.10091 2.08066 2.10161 2.09651 2.09536 2.09132 2.09069 2.10970 2.08280 2.09305 2.10895 2.08118 2.13955 1.95759 2.18594 1.82515 1.92154 1.92130 1.94429 1.94434 1.90617 3.15446 3.14283 -0.00680 -3.13401 3.14142 1.05100 -1.05140 1.44676 -1.69588 -0.00037 3.14138 3.14052 -0.00092 0.00036 -3.14119 -3.14049 0.00114 3.13569 0.00894 -0.00663 -3.13339 0.00079 3.14139 -3.14096 -0.00036 -0.00079 -3.14023 3.14077 0.00133 3.13934 -0.00128 -0.00121 3.14136 -3.13934 0.00013 0.00121 3.14068 0.00200 -0.00046 0.00024 0.00086 0.00024 -0.00090 0.00050 0.00049 0.00088 0.00079 -0.00002 0.00074 -0.00008 0.00002 0.00002 0.00011 0.00010 0.00021 0.00045 0.00045 -0.00050 0.00015 -0.00008 -0.00027 0.00034 0.00002 0.00010 -0.00012 -0.00006 0.00003 0.00002 -0.00035 0.00004 0.00031 -0.00015 0.00006 0.00009 -0.00004 -0.00002 0.00007 0.00055 -0.00043 -0.00011 0.00050 0.00025 0.00035 -0.00036 -0.00039 -0.00029 -0.00191 0.00004 0.00042 -0.00043 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00004 0.00003 -0.00004 -0.00002 -0.00005 -0.00003 0.00043 -0.00046 0.00044 -0.00044 -0.00003 0.00000 -0.00001 0.00002 0.00004 -0.00002 0.00002 -0.00003 0.00006 0.00002 0.00004 0.00000 -0.00006 -0.00001 -0.00004 0.00001 -0.00030 0.00015 0.00023 0.00021 -0.00038 -0.00018 -0.00004 -0.00003 -0.00025 -0.00012 0.00000 -0.00010 0.00002 0.00005 0.00004 -0.00001 -0.00002 -0.00004 -0.00007 -0.00007 -0.00006 -0.00202 0.00003 0.00009 -0.00012 -0.00003 -0.00008 0.00010 0.00000 -0.00002 0.00001 0.00006 -0.00001 -0.00005 0.00004 0.00000 -0.00004 0.00000 0.00004 -0.00005 -0.00015 0.00019 -0.00004 -0.00026 -0.00017 -0.00015 0.00022 0.00021 0.00013 0.00044 0.00158 0.00140 -0.00144 -0.00003 -0.00006 -0.00001 0.00071 0.00066 -0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00147 -0.00146 0.00149 -0.00144 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00002 0.00004 0.00002 0.00002 -0.00003 -0.00003 0.00697 -0.00286 -0.00306 -0.00218 0.00457 0.00114 0.00127 0.00113 0.00504 0.00262 -0.00005 0.00233 -0.00042 -0.00061 -0.00051 0.00037 0.00045 0.00092 0.00174 0.00172 -0.00034 0.04357 -0.00049 -0.00198 0.00247 0.00046 0.00149 -0.00195 -0.00012 0.00035 -0.00023 -0.00133 -0.00014 0.00148 -0.00102 0.00015 0.00087 -0.00031 -0.00067 0.00098 0.00344 -0.00354 0.00046 0.00560 0.00328 0.00366 -0.00452 -0.00456 -0.00292 -0.01493 -0.02742 0.01351 -0.01334 0.00082 0.00129 0.00048 -0.01623 -0.01432 0.00167 0.00090 0.00193 0.00116 -0.00149 -0.00070 -0.00176 -0.00097 0.01275 -0.01498 0.01301 -0.01472 -0.00129 -0.00004 -0.00051 0.00075 0.00095 0.00017 0.00015 -0.00064 0.00263 0.00140 0.00073 -0.00050 -0.00246 -0.00169 -0.00056 0.00021 0.00040 -0.00014 -0.00007 -0.00001 0.00007 -0.00007 0.00009 0.00008 0.00025 0.00014 0.00000 0.00013 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00005 0.00011 0.00011 -0.00010 0.00234 -0.00002 -0.00011 0.00012 0.00002 0.00007 -0.00009 -0.00001 0.00002 -0.00001 -0.00007 -0.00002 0.00010 -0.00006 0.00002 0.00005 -0.00003 -0.00002 0.00005 0.00020 -0.00016 0.00002 0.00030 0.00016 0.00021 -0.00023 -0.00024 -0.00016 -0.00106 -0.00116 0.00275 -0.00277 0.00005 0.00007 0.00004 -0.00092 -0.00077 0.00015 0.00005 0.00020 0.00010 -0.00014 -0.00005 -0.00019 -0.00010 0.00274 -0.00296 0.00279 -0.00291 -0.00013 -0.00002 -0.00003 0.00008 0.00011 0.00003 0.00001 -0.00007 0.00024 0.00013 0.00009 -0.00001 -0.00023 -0.00015 -0.00008 -0.00001 2.63723 2.80257 2.37503 2.30627 2.60934 2.28231 2.68094 2.68113 2.81185 2.65267 2.06867 2.65458 2.06582 2.68952 2.68941 2.06758 2.06769 2.07582 2.08280 2.08279 2.01638 3.13969 2.08625 2.06391 2.13303 2.10415 2.06891 2.11012 2.10090 2.08068 2.10160 2.09643 2.09534 2.09141 2.09063 2.10971 2.08284 2.09303 2.10893 2.08123 2.13975 1.95744 2.18596 1.82544 1.92170 1.92152 1.94406 1.94409 1.90601 3.15340 3.14166 -0.00404 -3.13678 3.14147 1.05107 -1.05137 1.44584 -1.69665 -0.00021 3.14144 3.14072 -0.00082 0.00022 -3.14124 -3.14068 0.00104 3.13843 0.00598 -0.00384 -3.13630 0.00066 3.14137 -3.14099 -0.00028 -0.00068 -3.14020 3.14078 0.00126 3.13958 -0.00115 -0.00112 3.14134 -3.13957 -0.00002 0.00113 3.14068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001999 0.000427 0.006426 0.001593 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.109791e-05 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 1 1 2 3 4 4 5 5 5 6 6 7 7 8 8 9 10 12 12 12 11 12 11 13 8 13 6 7 11 9 14 10 15 9 10 16 17 18 19 20 1.3954 1.4831 1.2568 1.2204 1.3808 1.2078 1.4186 1.4188 1.4878 1.4037 1.0947 1.4047 1.0932 1.4232 1.4232 1.0941 1.0942 1.0984 1.1021 1.1021 -DE/DX = 0.002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0009|-DE/DX = 0.0002|-DE/DX = -0.0009|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0009|-DE/DX = 0.0008|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0004 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 11 8 6 6 7 5 5 9 5 5 10 4 4 9 6 6 8 7 7 8 1 1 2 1 1 1 18 18 19 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 13 7 11 11 9 14 14 10 15 15 9 10 10 8 16 16 8 17 17 2 5 5 18 19 20 19 20 20 115.5355 179.757 119.5342 118.2595 122.2062 120.558 118.5356 120.9064 120.3733 119.2132 120.4135 120.121 120.0554 119.8235 119.7879 120.8767 119.3354 119.923 120.834 119.2429 122.5872 112.1619 125.2453 104.5731 110.0961 110.0826 111.3995 111.4023 109.2158 -DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0003 A30 3 13 4 17 -1 180.7372 -DE/DX|=|-0.0019 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 12 12 11 11 11 13 13 7 7 11 11 6 6 11 11 6 6 7 7 5 5 14 14 5 5 15 15 4 4 10 10 4 4 9 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 11 11 12 12 12 8 8 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 2 5 18 19 20 9 10 9 14 9 14 10 15 10 15 1 2 1 2 8 16 8 16 8 17 8 17 6 16 6 16 7 17 7 -0.3896 -179.5655 179.9901 60.2176 -60.241 82.893 -97.1669 -0.021 179.9879 179.9383 -0.0528 0.0208 -179.9771 -179.9368 0.0652 179.6619 0.512 -0.38 -179.5298 0.0454 179.9886 -179.9638 -0.0205 -0.0452 -179.9217 179.9528 0.0762 179.871 -0.0732 -0.0693 179.9866 -179.871 0.0075 0.0693 -DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 0 170.10119999999995 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6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13233 0.85934 0.94676 0.88112 1.03091 1.15150 1.26133 0.21557 0.33207 0.47712 1.13244 0.85923 0.97217 0.83706 1.24079 1.14835 1.02392 0.35603 0.28143 0.36859 1.13254 0.85909 0.99191 0.81191 1.07209 1.18347 1.13311 0.20245 0.38419 0.32845 1.15929 0.83095 0.84470 0.65070 0.95211 1.09021 1.01626 -0.13699 0.34910 0.31386 1.17430 0.81390 0.75501 0.44639 0.89246 0.93392 0.80712 -0.05743 -0.23400 0.22689 1.17438 0.81400 0.75538 0.55172 0.92938 0.95138 0.73708 0.06437 0.14366 0.21711 1.17438 0.81398 0.75550 0.55434 0.93592 0.94630 0.73545 0.04327 0.13399 0.21406 1.17441 0.81412 0.76811 0.36350 0.79819 0.96262 0.81053 -0.06431 -0.16712 0.19746 1.17435 0.81405 0.75284 0.53912 0.93375 0.92358 0.77649 0.08995 0.12399 0.23628 1.17435 0.81404 0.75246 0.53688 0.92727 0.92929 0.77722 0.06761 0.14544 0.23911 1.17452 0.81384 0.80566 0.19282 0.92837 0.81594 0.75007 0.07491 0.10321 0.16656 1.17434 0.81430 0.75404 0.66191 0.67939 0.98543 0.98204 0.05216 0.19731 0.19979 1.17445 0.81438 0.78828 0.27376 0.92326 0.82123 0.80603 0.06889 0.14274 0.17998 0.50995 0.21722 0.50979 0.20961 0.51371 0.22552 0.51394 0.22677 0.51529 0.25357 0.51334 0.24553 0.51332 0.24556 1.7978 -1.5238 0.0398 2.3570 -80.3882 -69.7867 -75.8336 -9.5511 -1.1958 0.0085 -5.0521 5.5494 -0.4974 -9.5511 -1.1958 0.0085 129.9625 -0.7027 -4.3144 -20.8491 -28.4808 12.3788 1.7956 1.6778 1.6520 4.4155 -4049.3590 -421.5378 -113.7024 -182.7483 -82.9970 -11.6320 2.7623 16.9832 5.9560 -714.1601 -652.2326 -103.0508 6.0593 7.0715 8.4365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:12,6,7,9,10,13,5,8,11,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.2,11.1,12.1/rA:20OO1O1N2C3C3C3C3C3C3C3CC2HHHHHHH/rB:;;;;s5;s5;s4;s6s8;s7s8;s1s2s5;s1;s3s4;s6;s7;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.327176 0.000000 8.786447 8.883606 0.000000 6.388687 6.483185 2.428160 0.000000 2.393100 2.439583 6.640877 4.212754 0.000000 3.697940 2.893447 6.048147 3.706178 1.418648 0.000000 2.771877 3.711561 6.055791 3.707686 1.418751 2.451473 0.000000 5.040524 5.127746 3.808895 1.380763 2.831993 2.445559 2.448066 0.000000 4.844090 4.296448 4.683183 2.429908 2.451039 1.403654 2.831761 1.423238 0.000000 4.176549 4.887351 4.690923 2.429061 2.449755 2.828402 1.404675 1.423185 2.462880 0.000000 1.395351 1.256849 8.127864 5.699914 1.487833 2.494977 2.544906 4.319217 3.793861 3.826577 0.000000 1.483128 2.725954 10.260831 7.854741 3.757169 4.926563 4.254676 6.495704 6.182577 5.659291 2.435335 0.000000 7.577690 7.676130 1.220429 1.207781 5.420531 4.862511 4.863883 2.588539 3.524506 3.523875 6.907650 9.049007 0.000000 4.038455 2.553490 6.838520 4.603892 2.166717 1.094696 3.434756 3.445727 2.178781 3.922844 2.668917 5.028920 5.698619 0.000000 2.409250 4.017529 6.840926 4.598105 2.172987 3.438083 1.093197 3.443018 3.924872 2.173231 2.762129 3.808860 5.691771 4.328949 0.000000 5.825314 4.968022 4.515249 2.663051 3.447484 2.177971 3.925778 2.179093 1.094101 3.450032 4.672079 7.100048 3.502178 2.527414 5.018926 0.000000 4.829016 5.853920 4.527664 2.660119 3.446534 3.922462 2.178492 2.178087 3.449454 1.094161 4.719890 6.284221 3.499338 5.016971 2.518909 4.345970 0.000000 2.055746 3.790664 10.692093 8.335577 4.448271 5.737707 4.637748 7.020556 6.898863 6.010817 3.311614 1.098449 9.501324 5.971465 3.952452 7.878745 6.469992 0.000000 2.130160 2.704949 10.634036 8.223836 4.100160 5.125647 4.753101 6.860659 6.426489 6.132202 2.725760 1.102111 9.420977 5.089538 4.418575 7.277223 6.815488 1.817875 0.000000 2.129989 2.709876 10.642411 8.232429 4.104615 5.132235 4.757121 6.868067 6.434125 6.137806 2.725722 1.102110 9.429353 5.096069 4.420341 7.285661 6.820979 1.817904 1.796897 0.000000 3.2814215 0.2992427 0.2747202 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 3811 LenP2D= 13331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.76D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -626.556177515483 -626.494598923875 0.061578591607 -626.686035214847 -0.191436290972 -626.612878465355 0.073156749492 -626.767937184433 -0.155058719077 -626.792437316642 -0.024500132210 -626.794368383818 -0.001931067176 -626.794591282301 -0.000222898483 -626.794610371901 -0.000019089600 -626.794612949974 -0.000002578072 -626.794581967559 0.000030982415 -626.794582065140 -0.000000097581 -626.794582064044 0.000000001096 -626.794582154110 -0.000000090066 -626.794582177226 -0.000000023116 -626.794582178811 -0.000000001585 -626.794582178922 -0.000000000111 -626.794582178946 -0.000000000025 -626.794582178936 0.000000000010 -626.794582179 19 6.245188062852e+02 -2.858495462409e+03 9.103808347507e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.07305605e-01 -5.99511691e-01 1.56528990e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.009003147 -0.016668596 0.002046608 0.029839529 0.063078181 -0.007144688 -0.070622905 -0.007258257 -0.032323118 0.007255691 -0.000357361 -0.012984748 0.007139032 0.005784094 -0.000845304 0.004539084 0.009780295 -0.002065090 0.005478858 -0.012009087 -0.000622247 -0.013562270 -0.000221705 0.006979017 -0.003061382 0.004146754 0.001268762 -0.001936135 -0.003575045 0.001676675 -0.028146922 -0.046921970 0.006037187 0.001029513 -0.005987354 0.000309926 0.058263253 0.006825066 0.039009953 0.000970473 -0.001195192 -0.000184975 -0.000461205 0.002151351 -0.000292829 -0.002862789 0.001102693 0.000356585 -0.002664523 -0.001576962 0.000533627 0.006929355 -0.001559746 -0.000493978 0.005710117 0.002430752 0.002367867 0.005166372 0.002032089 -0.003629230 0.070622905 0.018459957 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -626.808592807818 -626.809268110322 -0.000675302504 -626.809171759302 0.000096351020 -626.809272831146 -0.000101071843 -626.809278015332 -0.000005184187 -626.809268476874 0.000009538459 -626.809268248863 0.000000228010 -626.809268637795 -0.000000388932 -626.809268662125 -0.000000024330 -626.809268692430 -0.000000030304 -626.809268694644 -0.000000002215 -626.809268694815 -0.000000000171 -626.809268694821 -0.000000000006 -626.809268694824 -0.000000000004 -626.809268695 14 6.238972351505e+02 -2.837103313317e+03 9.000653789631e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O 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 -18.819462 -18.815186 -18.765203 -14.057757 -10.051861 -10.035958 -9.995858 -9.957304 -9.941207 -9.934324 -9.934132 -9.933485 -9.932638 -1.017194 -1.015010 -0.935589 -0.908418 -0.808953 -0.740418 -0.705754 -0.676991 -0.631233 -0.579298 -0.542996 -0.522031 -0.484481 -0.451084 -0.435863 -0.431726 -0.428944 -0.421794 -0.411381 -0.403086 -0.397798 -0.396005 -0.375581 -0.359988 -0.352317 -0.334208 -0.311522 -0.299103 -0.266771 -0.265576 -0.253707 -0.235983 -0.229248 -0.102583 -0.062355 -0.029721 -0.005617 0.033208 0.034545 0.040803 0.086396 0.090964 0.100007 0.121962 0.124847 0.143642 0.147779 0.160859 0.167000 0.181564 0.189690 0.195304 0.216304 0.217196 0.225070 0.243804 0.248286 0.254866 0.262866 0.265840 0.285163 0.308104 0.309322 0.312587 0.326268 0.334199 0.338911 0.353483 0.362045 0.371219 0.385409 0.391153 0.396859 0.416168 0.422064 0.432661 0.441489 0.484928 0.493994 0.511661 0.531165 0.582707 0.596082 0.611536 0.615162 0.625800 0.658321 0.682517 0.697893 0.704882 0.715812 0.762124 0.778339 0.811722 0.819969 0.829601 0.839776 0.853544 0.884053 0.912498 0.930475 0.942971 0.976587 1.033590 1.038294 1.040055 1.068771 1.084808 1.180204 1.187319 1.195810 1.246591 1.328335 1.337195 1.446613 1.605332 1.654506 1.731726 22.235969 22.346370 22.455797 22.499903 22.548794 22.551130 22.638396 22.689775 22.750619 31.468688 41.452185 41.500908 41.547491 29.117774 29.116010 29.117150 22.042902 15.954391 15.956232 15.958006 15.958486 15.953619 15.954188 15.954548 15.954560 15.954536 2.763866 2.485465 2.816576 2.192654 1.597812 1.770310 1.622159 1.705204 1.741226 1.473377 1.863289 1.357002 1.598808 1.473895 2.607112 1.316939 1.442300 1.416793 1.819029 1.355832 1.860746 1.375088 1.179792 1.642112 1.426344 1.468917 2.153430 1.673138 2.144610 2.182370 1.270286 2.455657 1.704078 1.852611 1.397924 2.125365 2.364836 2.069851 2.213231 2.295415 1.093999 1.460341 1.951363 1.242272 1.241965 1.579729 1.561580 1.729217 1.092313 1.309474 1.897859 1.236327 1.724388 1.189675 1.123860 1.442992 1.965391 1.736857 1.255149 1.726492 1.450632 1.341293 2.033495 1.321950 1.625728 1.504247 1.990004 1.759928 1.655291 1.532148 2.201761 1.911238 1.468534 2.128519 1.439055 2.360813 2.038582 1.515555 2.236562 2.677694 2.626346 2.195839 3.183882 2.258167 2.686737 2.345311 2.241608 2.187854 2.716506 2.553923 2.653159 2.754755 2.539479 2.545316 2.676996 2.546665 2.779688 2.705288 4.037986 3.114024 3.615888 3.022470 2.969521 3.063165 2.520439 2.925839 2.735791 2.642133 2.710098 2.679404 2.991080 2.894669 3.209688 3.332261 3.001713 4.885579 5.047483 5.410430 57.412810 57.404642 57.409499 57.390994 57.404494 57.402591 57.390944 57.398443 57.381703 80.067479 105.845703 105.848943 105.840477 6.238972351505D+02 PT872.900S 2018-03-24T20:46:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C C C H H H H H H H -0.288065 -0.220000 -0.099210 -0.070207 0.241439 -0.338456 -0.307194 0.342485 -0.364393 -0.363687 0.174113 -0.500713 0.006992 0.272832 0.280600 0.260773 0.259293 0.231142 0.241134 0.241121 0.00000 -10.03596 -9.99586 -9.95730 -9.94121 -9.93432 -9.93413 -9.93348 -9.93264 -1.01719 -1.01501 -0.93559 -0.90842 -0.80895 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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 18 H 1S 2S 19 H 1S 2S 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13239 0.85930 0.95013 0.89355 1.01587 1.14106 1.26045 0.22103 0.33785 0.47719 1.13253 0.85916 0.97541 0.85870 1.24738 1.10738 1.01971 0.38487 0.28479 0.38373 1.13262 0.85903 0.99153 0.84314 1.02184 1.17414 1.15611 0.19639 0.39901 0.39391 1.15892 0.83139 0.81753 0.52919 0.98661 1.10342 1.07098 -0.31002 0.37489 0.36119 1.17433 0.81393 0.75438 0.46460 0.88616 0.92789 0.80164 -0.08032 -0.22980 0.23363 1.17441 0.81401 0.75614 0.56049 0.92481 0.94951 0.73084 0.06074 0.13507 0.21629 1.17440 0.81401 0.75556 0.56355 0.92985 0.94351 0.73237 0.04732 0.12554 0.21915 1.17437 0.81422 0.76739 0.27905 0.80081 0.96197 0.81915 0.01536 -0.21899 0.20101 1.17437 0.81406 0.75378 0.54835 0.92968 0.91712 0.77263 0.09597 0.11934 0.24066 1.17437 0.81406 0.75353 0.54520 0.92343 0.92245 0.77309 0.08012 0.13367 0.24253 1.17460 0.81387 0.80435 0.23510 0.91360 0.80376 0.73599 0.06507 0.09399 0.17798 1.17437 0.81431 0.75235 0.67186 0.66301 0.98369 0.98078 0.05450 0.19932 0.20390 1.17436 0.81468 0.77322 0.35536 0.94592 0.80384 0.81004 0.15835 0.14594 0.13854 0.50926 0.21315 0.51083 0.21090 0.51204 0.23237 0.51225 0.23403 0.51314 0.25368 0.50978 0.24549 0.50983 0.24555 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C C C H H H H H H H -0.288817 -0.253652 -0.167737 0.075898 0.253549 -0.322320 -0.305259 0.385670 -0.365947 -0.362444 0.181691 -0.498097 -0.120246 0.277592 0.278273 0.255591 0.253722 0.233184 0.244729 0.244621 0.00000 9.62173203e-01 -6.48759431e-01 4.58953717e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4456 -1.6490 0.0117 2.9496 -84.9023 -70.1330 -75.0778 -9.8318 0.8315 -0.0053 -8.1979 6.5714 1.6265 -9.8318 0.8315 -0.0053 197.9472 -0.8558 -4.0300 -20.4418 -31.7872 -5.5542 -1.9099 2.0124 -0.3714 1.6187 -4580.7339 -425.4803 -84.6923 -187.8236 87.0305 -2.8969 6.4605 52.6934 9.6634 -757.5936 -668.8001 -99.3282 9.6944 19.9138 12.8588 0 -626.8092687 3.51E-9 7.079E-4 -6.0949513,4.8856742,1.2092771,-7.3096964,0.6182045,-0.0039059 C01 [X(C9H7N1O3)] 0.9621732 -0.6487594 0.0045895 @ 0.000871347 -0.002151288 -0.000384891 -0.000143801 0.000317682 -0.000685820 -0.000823235 -0.000866265 0.000092618 -0.001122519 -0.000371976 -0.000074183 -0.000334020 -0.000523995 -0.000480847 0.000704573 0.000342425 -0.000142818 0.000451472 -0.000432041 -0.000122498 0.000652977 -0.000389584 0.000024241 -0.001034253 0.000169609 0.000154672 -0.000822845 0.000000166 0.000220247 0.000598932 0.002179924 0.001637879 -0.001773675 -0.000088463 -0.000002314 0.001681421 0.001541473 -0.000128381 -0.000105456 0.000031866 -0.000015728 -0.000051124 0.000065367 -0.000024183 -0.000050985 0.000098490 -0.000000296 -0.000009473 -0.000113320 -0.000026662 0.000457559 -0.000079973 -0.000023820 0.000408307 0.000157693 0.000294858 0.000444797 0.000112210 -0.000312074 170.10119999999995 AuxInfo=1/0/N:12,6,7,9,10,13,5,8,11,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.2,11.1,12.1/rA:20OO1O1N2C3C3C3C3C3C3C3CC2HHHHHHH/rB:;;;;s5;s5;s4;s6s8;s7s8;s1s2s5;s1;s3s4;s6;s7;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000280454 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H7NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:12,6,7,9,10,13,5,8,11,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.2,11.1,12.1/rA:20OO1O1N2C3C3C3C3C3C3C3CC2HHHHHHH/rB:;;;;s5;s5;s4;s6s8;s7s8;s1s2s5;s1;s3s4;s6;s7;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20541.inp" -scrdir="/scratch/" chk=000280454-Freq.chk nprocshared=4 mem=3GB #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 000280454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 (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| 0.002185 0.000709 0.016491 0.006044 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.266203e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 686.3314419493 144 340 144 46 46 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:12,6,7,9,10,13,5,8,11,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.2,11.1,12.1/rA:20OO1O1N2C3C3C3C3C3C3C3CC2HHHHHHH/rB:;;;;s5;s5;s4;s6s8;s7s8;s1s2s5;s1;s3s4;s6;s7;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.327175 0.000000 8.786447 8.883606 0.000000 6.388687 6.483185 2.428160 0.000000 2.393099 2.439583 6.640877 4.212754 0.000000 3.697939 2.893447 6.048146 3.706178 1.418648 0.000000 2.771876 3.711561 6.055791 3.707686 1.418752 2.451474 0.000000 5.040523 5.127746 3.808895 1.380763 2.831992 2.445559 2.448066 0.000000 4.844089 4.296448 4.683183 2.429909 2.451039 1.403653 2.831761 1.423239 0.000000 4.176549 4.887351 4.690923 2.429060 2.449755 2.828402 1.404675 1.423185 2.462881 0.000000 1.395350 1.256849 8.127865 5.699914 1.487833 2.494978 2.544907 4.319217 3.793861 3.826578 0.000000 1.483128 2.725954 10.260830 7.854740 3.757168 4.926563 4.254676 6.495704 6.182576 5.659291 2.435334 0.000000 7.577689 7.676129 1.220429 1.207781 5.420531 4.862510 4.863883 2.588539 3.524507 3.523875 6.907650 9.049006 0.000000 4.038454 2.553490 6.838520 4.603892 2.166717 1.094696 3.434757 3.445727 2.178780 3.922844 2.668917 5.028920 5.698619 0.000000 2.409250 4.017529 6.840927 4.598105 2.172987 3.438083 1.093197 3.443018 3.924873 2.173231 2.762130 3.808859 5.691771 4.328949 0.000000 5.825313 4.968022 4.515249 2.663051 3.447484 2.177971 3.925778 2.179093 1.094101 3.450032 4.672079 7.100047 3.502178 2.527414 5.018926 0.000000 4.829015 5.853920 4.527665 2.660119 3.446533 3.922461 2.178491 2.178087 3.449454 1.094161 4.719890 6.284220 3.499339 5.016970 2.518908 4.345970 0.000000 2.055747 3.790664 10.692094 8.335578 4.448271 5.737708 4.637748 7.020556 6.898863 6.010817 3.311614 1.098449 9.501324 5.971465 3.952452 7.878745 6.469992 0.000000 2.130161 2.704949 10.634036 8.223836 4.100160 5.125647 4.753100 6.860658 6.426488 6.132202 2.725760 1.102112 9.420976 5.089537 4.418575 7.277222 6.815487 1.817874 0.000000 2.129990 2.709876 10.642412 8.232430 4.104616 5.132236 4.757121 6.868067 6.434125 6.137806 2.725722 1.102110 9.429353 5.096069 4.420342 7.285661 6.820979 1.817904 1.796898 0.000000 C9H7NO3 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 0 170.10119999999995 AuxInfo=1/0/N:12,6,7,9,10,13,5,8,11,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.2,11.1,12.1/rA:20OO1O1N2C3C3C3C3C3C3C3CC2HHHHHHH/rB:;;;;s5;s5;s4;s6s8;s7s8;s1s2s5;s1;s3s4;s6;s7;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 3.2814214 0.2992427 0.2747202 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= 4278 NPrTT= 22449 LenC2= 3811 LenP2D= 13331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.76D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -626.569259488388 -626.409622991700 0.159636496687 -626.666857171070 -0.257234179369 -626.586115603804 0.080741567266 -626.792261466036 -0.206145862232 -626.805265817462 -0.013004351427 -626.809010215658 -0.003744398195 -626.809224307494 -0.000214091837 -626.809252268062 -0.000027960568 -626.809255644501 -0.000003376439 -626.809269453420 -0.000013808919 -626.809269247743 0.000000205677 -626.809269615255 -0.000000367512 -626.809269633528 -0.000000018273 -626.809269668006 -0.000000034478 -626.809269669800 -0.000000001794 -626.809269670148 -0.000000000348 -626.809269670180 -0.000000000031 -626.809269670173 0.000000000006 -626.809269670 19 6.238972514872e+02 -2.837103390243e+03 9.000654271360e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 402653184 MDV= 348068403 LenX= 348068403 LenY= 348047226 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032398. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.16D-15 1.59D-09 XBig12= 6.33D+02 2.13D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.16D-15 1.59D-09 XBig12= 2.67D+02 5.70D+00. 60 vectors produced by pass 2 Test12= 7.16D-15 1.59D-09 XBig12= 1.25D+00 1.98D-01. 60 vectors produced by pass 3 Test12= 7.16D-15 1.59D-09 XBig12= 6.26D-04 5.65D-03. 53 vectors produced by pass 4 Test12= 7.16D-15 1.59D-09 XBig12= 2.43D-07 6.26D-05. 12 vectors produced by pass 5 Test12= 7.16D-15 1.59D-09 XBig12= 3.33D-11 1.03D-06. 2 vectors produced by pass 6 Test12= 7.16D-15 1.59D-09 XBig12= 4.91D-15 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 307 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.323 3.203 100.996 -0.009 0.040 47.947 446.346 23.872 220.851 0.005 0.224 68.891 (Enter /mnt/data/applications/G09/g09/l716.exe) PT585.600S 2018-03-24T20:49:06.000+01:00 -18.81946 -18.81518 -18.76520 -14.05776 -10.05186 -10.03596 -9.99586 -9.95730 -9.94121 -9.93432 -9.93413 -9.93348 -9.93264 -1.01719 -1.01501 -0.93559 -0.90842 -0.80895 -0.74042 -0.70575 -0.67699 -0.63123 -0.57930 -0.54299 -0.52203 -0.48448 -0.45108 -0.43586 -0.43173 -0.42894 -0.42179 -0.41138 -0.40308 -0.39780 -0.39600 -0.37558 -0.35999 -0.35232 -0.33421 -0.31152 -0.29910 -0.26677 -0.26558 -0.25371 -0.23598 -0.22925 -0.10258 -0.06235 -0.02972 -0.00562 0.03321 0.03454 0.04080 0.08640 0.09096 0.10001 0.12197 0.12485 0.14364 0.14778 0.16086 0.16700 0.18157 0.18969 0.19531 0.21630 0.21720 0.22507 0.24380 0.24829 0.25487 0.26288 0.26584 0.28517 0.30811 0.30932 0.31260 0.32627 0.33420 0.33891 0.35349 0.36205 0.37123 0.38541 0.39115 0.39686 0.41617 0.42206 0.43266 0.44149 0.48492 0.49400 0.51166 0.53116 0.58271 0.59608 0.61153 0.61516 0.62579 0.65832 0.68251 0.69789 0.70488 0.71581 0.76212 0.77834 0.81172 0.81997 0.82960 0.83978 0.85354 0.88405 0.91250 0.93048 0.94297 0.97659 1.03358 1.03829 1.04007 1.06878 1.08481 1.18023 1.18733 1.19581 1.24659 1.32834 1.33720 1.44661 1.60533 1.65450 1.73173 22.23597 22.34637 22.45580 22.49990 22.54880 22.55113 22.63840 22.68978 22.75062 31.46869 41.45219 41.50091 41.54749 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 O O O N C C C C C C C C C H H H H H H H -0.288816 -0.253657 -0.167737 0.075902 0.253553 -0.322326 -0.305266 0.385696 -0.365968 -0.362429 0.181704 -0.498102 -0.120253 0.277594 0.278265 0.255591 0.253717 0.233185 0.244725 0.244623 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.288816 -0.253657 -0.167737 0.075902 0.253553 -0.044732 -0.027001 0.385696 -0.110377 -0.108712 0.181704 0.224431 -0.120253 0.00000 9.70395563e-01 -6.36452232e-01 -1.04705977e-04 2.28322873e+02 3.20273675e+00 1.00995698e+02 -9.31695607e-03 3.95633492e-02 4.79474322e+01 -43.7714 -21.5676 -8.1547 -6.2714 -0.0004 -0.0004 0.0006 43.0545 58.8686 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 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