Gaussian 09 GINC-KIMIK2079 CBGUSER 000281137 EM64L-G09RevD.01 23-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 118.07300000000001 0 1 AuxInfo=1/0/N:8,9,5,7,6,4,3,2,1/CRV:2.2,3.3,4.3,5.3,6.1,8.2/rA:14ON2NN1C3C3C3CC2HHHHH/rB:;;;s1s2;s1s3;s2s6;s5;s4s7;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31196.inp" -scrdir="/scratch/" chk=000281137.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 000281137 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 14 14 12 12 12 12 12 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 3 3 4 5 6 7 8 8 8 5 6 5 7 6 13 14 9 8 7 9 10 11 12 1.4589 1.3924 1.3102 1.4196 1.3617 1.0063 1.0074 1.1579 1.4635 1.403 1.4069 1.1035 1.1062 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 13 1 1 2 1 1 3 2 2 6 5 5 5 10 10 11 1 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 6 7 13 14 14 2 8 8 3 7 7 6 9 9 10 11 12 11 12 12 104.1159 107.2394 120.6165 120.4151 118.9685 111.7238 113.6938 134.5824 116.1817 108.6587 135.1596 108.2622 122.8878 128.85 111.6938 110.8652 111.6955 107.4939 107.377 107.4964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A21 A22 4 4 9 9 7 7 14 14 -1 -2 179.0672 estimate D2E/DX2|estimate D2E/DX2 180.0051 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 6 6 5 5 7 7 5 5 13 13 14 14 1 1 1 2 2 2 1 1 3 3 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 5 5 6 6 6 6 5 5 6 6 5 5 7 7 6 6 6 6 8 8 8 8 8 8 7 7 7 7 2 8 3 7 1 8 6 9 1 7 1 7 10 11 12 10 11 12 2 9 2 9 0.0008 -179.9976 179.9997 -0.0002 -0.001 179.9969 0.0008 -179.9985 0.0008 -179.9992 179.9987 -0.0014 60.2302 -179.9112 -60.0484 -119.7676 0.091 119.9538 -0.0003 179.9989 179.9997 -0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 68 100 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 14 14 14 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= 2080 NPrTT= 10935 LenC2= 1996 LenP2D= 7475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.77D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01249 0.01534 0.01616 0.01842 0.01999 0.02052 0.02123 0.02198 0.02198 0.07286 0.07527 0.07754 0.11921 0.15929 0.16000 0.16002 0.16014 0.18279 0.24953 0.25118 0.25309 0.31370 0.32999 0.33286 0.33297 0.34709 0.37198 0.42450 0.43143 0.44334 0.46446 0.46565 0.48603 0.54134 0.61551 1.14810 RFO step: Lambda=-4.73665171D-06. 1 2 3 0.00100917 0.00000133 0.00000000 0.00000094 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2.76786 2.63889 2.48046 2.70132 2.58129 1.92067 1.92127 2.26808 2.81043 2.65282 2.67597 2.08764 2.07954 2.08761 1.81980 1.86196 2.10253 2.09150 2.08916 1.95377 2.03249 2.29692 2.05878 1.89088 2.33353 1.89836 2.17718 2.20765 1.94334 1.89492 1.94331 1.90058 1.88026 1.90065 3.10901 3.14200 0.00001 -3.14146 -3.14158 0.00001 -0.00003 3.14142 0.00003 3.14159 -0.00003 3.14158 3.14158 0.00000 1.05056 -3.14044 -1.04818 -2.09089 0.00130 2.09356 -0.00003 -3.14158 3.14156 0.00000 -0.00061 -0.00021 0.00018 -0.00029 0.00005 -0.00004 0.00003 -0.00178 -0.00014 0.00019 -0.00010 0.00001 0.00003 0.00001 0.00012 -0.00014 0.00011 -0.00004 -0.00007 0.00011 0.00008 -0.00019 -0.00001 -0.00012 0.00012 0.00002 0.00020 -0.00022 0.00011 0.00010 0.00011 -0.00012 -0.00008 -0.00012 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00038 0.00008 0.00006 0.00025 0.00004 -0.00017 -0.00010 -0.00031 0.00012 -0.00005 -0.00025 -0.00007 0.00005 -0.00007 0.00057 0.00030 0.00024 -0.00020 -0.00005 -0.00046 0.00077 -0.00030 0.00041 -0.00030 -0.00011 -0.00010 0.00069 -0.00058 0.00010 -0.00020 0.00010 0.00002 -0.00005 0.00002 -0.00120 0.00012 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00005 0.00002 -0.00002 -0.00006 -0.00001 0.00000 0.00000 0.00000 -0.00176 -0.00059 0.00031 -0.00090 0.00006 0.00000 0.00014 -0.00131 -0.00044 0.00056 -0.00012 0.00008 0.00007 0.00008 -0.00003 -0.00081 0.00068 -0.00027 -0.00041 0.00086 0.00010 -0.00096 -0.00022 -0.00029 0.00051 0.00026 0.00063 -0.00089 0.00073 0.00048 0.00074 -0.00087 -0.00029 -0.00087 0.00067 -0.00223 -0.00003 0.00000 -0.00002 -0.00008 0.00012 0.00009 -0.00017 -0.00007 -0.00004 0.00004 -0.00005 0.00004 0.00021 -0.00010 -0.00042 0.00024 -0.00008 -0.00039 0.00015 0.00006 0.00008 -0.00002 -0.00214 -0.00051 0.00037 -0.00065 0.00011 -0.00017 0.00003 -0.00162 -0.00032 0.00051 -0.00037 0.00001 0.00012 0.00001 0.00054 -0.00051 0.00092 -0.00047 -0.00046 0.00040 0.00086 -0.00126 0.00019 -0.00059 0.00040 0.00016 0.00131 -0.00147 0.00083 0.00028 0.00084 -0.00084 -0.00034 -0.00085 -0.00053 -0.00211 -0.00002 -0.00001 -0.00002 -0.00008 0.00011 0.00009 -0.00016 -0.00007 -0.00004 0.00003 -0.00004 0.00004 0.00024 -0.00011 -0.00047 0.00026 -0.00010 -0.00045 0.00014 0.00005 0.00007 -0.00002 2.76571 2.63838 2.48084 2.70067 2.58140 1.92049 1.92130 2.26646 2.81011 2.65333 2.67559 2.08765 2.07966 2.08763 1.82035 1.86145 2.10345 2.09103 2.08871 1.95417 2.03335 2.29566 2.05897 1.89029 2.33393 1.89852 2.17849 2.20618 1.94417 1.89521 1.94415 1.89974 1.87992 1.89980 3.10848 3.13989 -0.00001 -3.14147 3.14159 -0.00007 0.00008 3.14152 -0.00012 3.14152 -0.00007 -3.14158 3.14154 0.00004 1.05080 -3.14055 -1.04865 -2.09063 0.00121 2.09311 0.00012 -3.14153 -3.14155 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001779 0.000265 0.004429 0.001009 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.207937e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 3 3 4 5 6 7 8 8 8 5 6 5 7 6 13 14 9 8 7 9 10 11 12 1.4647 1.3964 1.3126 1.4295 1.366 1.0164 1.0167 1.2002 1.4872 1.4038 1.4161 1.1047 1.1004 1.1047 -DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0018|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 5 5 6 6 13 1 1 2 1 1 3 2 2 6 5 5 5 10 10 11 1 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 6 7 13 14 14 2 8 8 3 7 7 6 9 9 10 11 12 11 12 12 104.2671 106.6826 120.466 119.8339 119.7001 111.943 116.453 131.604 117.9594 108.3392 133.7015 108.7681 124.7431 126.4888 111.3452 108.5711 111.3433 108.8953 107.7311 108.8994 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A21 4 9 7 14 -1 178.1332 -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 6 6 5 5 7 7 5 5 13 13 14 14 1 1 1 2 2 2 1 1 3 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 5 5 6 6 6 5 5 6 6 5 5 7 7 6 6 6 6 8 8 8 8 8 8 7 7 7 2 8 3 7 1 8 6 9 1 7 1 7 10 11 12 10 11 12 2 9 2 0.0006 -179.9926 180.001 0.0006 -0.0015 179.9903 0.0019 179.9998 -0.0015 -180.001 179.9995 0.0001 60.1926 -179.9339 -60.0565 -119.799 0.0745 119.9519 -0.0015 -179.9994 -180.002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 118.07300000000001 AuxInfo=1/0/N:8,9,5,7,6,4,3,2,1/CRV:2.2,3.3,4.3,5.3,6.1,8.2/rA:14ON2NN1C3C3C3CC2HHHHH/rB:;;;s1s2;s1s3;s2s6;s5;s4s7;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;; 0.000000 2.293465 0.000000 2.337948 3.639132 0.000000 4.788391 3.548501 4.099101 0.000000 1.458927 1.310169 3.531401 4.676396 0.000000 1.392353 2.287317 1.361712 3.608195 2.248986 0.000000 2.270883 1.419595 2.555755 2.564726 2.198685 1.402973 0.000000 2.446669 2.559310 4.761954 6.077534 1.463472 3.596414 3.654939 0.000000 3.645466 2.482631 3.253855 1.157940 3.540093 2.534539 1.406870 4.962966 0.000000 2.741509 3.265285 5.008573 6.672091 2.133873 3.977403 4.223189 1.103512 5.551142 0.000000 3.403907 2.778922 5.638334 6.293910 2.125672 4.374642 4.107608 1.106154 5.259578 1.781904 0.000000 2.740156 3.266127 5.007381 6.672798 2.133890 3.976670 4.223435 1.103506 5.551714 1.778436 1.781928 0.000000 2.517904 4.309285 1.006266 5.105357 3.916010 2.064590 3.416609 4.935614 4.242850 5.049976 5.921402 5.048263 0.000000 3.266140 4.165369 1.007431 3.712367 4.312523 2.063537 2.869077 5.633750 3.115497 5.921364 6.438178 5.920411 1.734778 0.000000 2.9387519 1.2792697 0.8963230 -10.00112 -9.96409 -9.94226 -9.92017 -1.05544 -0.88879 -0.86846 -0.84452 -0.73942 -0.67530 -0.61317 -0.56860 -0.53522 -0.49905 -0.48285 -0.44689 -0.40841 -0.38964 -0.37858 -0.36973 -0.33740 -0.31435 -0.30603 -0.29554 -0.28183 -0.24846 -0.19774 -0.05066 -0.03392 -0.01727 0.03020 0.05613 0.08431 0.09564 0.10201 0.12642 0.13482 0.14721 0.16364 0.17032 0.18370 0.22629 0.23397 0.23777 0.25631 0.26677 0.27953 0.29850 0.32339 0.34166 0.35343 0.35539 0.37089 0.38043 0.41318 0.42735 0.43461 0.45839 0.48980 0.49905 0.50994 0.54583 0.60735 0.61763 0.61920 0.64149 0.66540 0.72833 0.75318 0.79339 0.82904 0.85921 0.88667 0.91771 0.93056 0.95283 1.04711 1.05445 1.06770 1.09762 1.14210 1.24966 1.35432 1.37397 1.40020 1.69443 22.32922 22.40068 22.57893 22.61737 22.68718 31.43480 31.50472 31.51878 41.47817 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 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 -18.84964 -14.05497 -14.02128 -14.00503 -10.03558 -10.00112 -9.96409 -9.94226 -9.92017 -1.05544 -0.88879 -0.86846 -0.84452 -0.73942 -0.67530 -0.61317 -0.56860 -0.53522 -0.49905 -0.48285 -0.44689 -0.40841 -0.38964 -0.37858 -0.36973 -0.33740 -0.31435 -0.30603 -0.29554 -0.28183 -0.24846 -0.19774 -0.05066 -0.03392 -0.01727 0.03020 0.05613 0.08431 0.09564 0.10201 0.12642 0.13482 0.14721 0.16364 0.17032 0.18370 0.22629 0.23397 0.23777 0.25631 0.26677 0.27953 0.29850 0.32339 0.34166 0.35343 0.35539 0.37089 0.38043 0.41318 0.42735 0.43461 0.45839 0.48980 0.49905 0.50994 0.54583 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-0.01196 0.00985 -0.01420 0.01146 0.02663 0.00812 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13243 0.85921 0.96124 0.89082 1.06337 1.11298 1.23637 0.24867 0.29524 0.46689 1.15982 0.83024 0.89421 0.76500 0.90716 1.13119 0.87127 -0.07003 0.29484 0.27989 1.15896 0.83146 0.81662 0.71074 1.00393 0.95502 1.22455 0.21452 0.17772 0.53000 1.16034 0.82968 0.94434 0.74930 1.07595 0.80465 0.86526 0.15970 0.19225 0.22762 1.17453 0.81405 0.79516 0.28095 0.95061 0.69169 0.85590 -0.07745 0.06773 0.20893 1.17440 0.81409 0.77964 0.22232 0.76348 0.91155 0.84746 0.03225 0.02960 0.17466 1.17408 0.81437 0.74050 0.31033 0.86889 0.84121 0.96967 -0.01446 0.02716 0.26925 1.17412 0.81438 0.72436 0.71065 0.87113 0.95178 0.94252 0.14826 0.22160 0.20350 1.17450 0.81361 0.78224 0.25388 0.95558 0.81755 0.80962 0.17011 0.24228 0.19394 0.50465 0.24754 0.50105 0.23977 0.50465 0.24755 0.49001 0.16609 0.48985 0.15723 -4.1879 -4.8714 0.0020 6.4241 -57.2216 -44.2762 -52.5653 -10.0525 0.0014 -0.0011 -5.8672 7.0782 -1.2110 -10.0525 0.0014 -0.0011 -63.7158 -42.5360 -0.0660 5.1152 -10.5071 -0.0083 0.4020 2.2644 -0.0153 -0.0031 -1215.6706 -353.3997 -57.5338 -68.9091 0.1503 0.0097 -0.0173 0.0961 0.0464 -245.8124 -184.0398 -97.1491 0.0355 0.0520 10.5169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.07300000000001 AuxInfo=1/0/N:8,9,5,7,6,4,3,2,1/CRV:2.2,3.3,4.3,5.3,6.1,8.2/rA:14ON2NN1C3C3C3CC2HHHHH/rB:;;;s1s2;s1s3;s2s6;s5;s4s7;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;; 0.000000 2.303279 0.000000 2.367390 3.655428 0.000000 4.822035 3.638690 4.035520 0.000000 1.464686 1.312605 3.556073 4.747288 0.000000 1.396442 2.303339 1.365962 3.618372 2.259088 0.000000 2.270320 1.429476 2.546807 2.615934 2.200821 1.403813 0.000000 2.509545 2.554814 4.845378 6.162013 1.487213 3.649111 3.674741 0.000000 3.644441 2.521078 3.193210 1.200219 3.562351 2.517969 1.416061 4.998573 0.000000 2.810261 3.263160 5.110428 6.757677 2.151341 4.039148 4.248647 1.104730 5.589919 0.000000 3.427013 2.709929 5.662315 6.313709 2.113112 4.370860 4.060261 1.100447 5.228029 1.794100 0.000000 2.809238 3.263846 5.109607 6.758204 2.151309 4.038656 4.248921 1.104718 5.590447 1.784429 1.794136 0.000000 2.561066 4.342919 1.016373 5.050664 3.959081 2.075259 3.421238 5.050024 4.196588 5.185518 5.987534 5.184290 0.000000 3.295143 4.164468 1.016693 3.587133 4.327481 2.069131 2.844757 5.703890 3.016234 6.013612 6.437387 6.013008 1.758021 0.000000 2.9710868 1.2477767 0.8836633 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= 98 98 98 99 99 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2080 NPrTT= 10935 LenC2= 1993 LenP2D= 7457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.93D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 98 98 98 98 99 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -432.273284119390 -432.244358352226 0.028925767164 -432.384530125130 -0.140171772904 -432.407595224766 -0.023065099637 -432.425289853436 -0.017694628669 -432.427102112413 -0.001812258977 -432.427527841653 -0.000425729240 -432.427540388317 -0.000012546663 -432.427541472709 -0.000001084393 -432.427481306046 0.000060166663 -432.427481376911 -0.000000070865 -432.427481355507 0.000000021405 -432.427481408101 -0.000000052595 -432.427481413402 -0.000000005301 -432.427481413549 -0.000000000148 -432.427481413578 -0.000000000028 -432.427481413583 -0.000000000006 -432.427481414 17 4.307542543354e+02 -1.815015879955e+03 5.489653477422e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727215. IVT= 49778 IEndB= 49778 NGot= 402653184 MDV= 389849632 LenX= 389849632 LenY= 389839191 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.64765010e+00 -1.91656701e+00 7.90813144e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 7 7 7 6 6 6 6 6 1 1 1 1 1 0.002190263 0.000522385 0.000000310 -0.006138573 0.007806137 -0.000000404 0.004219654 0.003168596 -0.000002439 0.088165295 0.020658731 -0.000025428 0.007417774 -0.006101481 -0.000014455 0.000669931 -0.002499616 0.000003678 -0.006716128 -0.002877394 0.000006590 -0.015310985 0.014005121 -0.000003269 -0.078680593 -0.021943417 0.000019101 -0.000089868 -0.001350414 0.000839556 0.002768888 -0.002898469 0.000006798 -0.000078235 -0.001353819 -0.000831286 -0.006680574 -0.006407347 0.000002853 0.008263151 -0.000729016 -0.000001606 0.088165295 0.019372366 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -432.431245332946 -432.432440344320 -0.001195011374 -432.432369949825 0.000070394495 -432.432465192613 -0.000095242788 -432.432477534219 -0.000012341606 -432.432419137691 0.000058396529 -432.432419064865 0.000000072825 -432.432419230426 -0.000000165561 -432.432419248843 -0.000000018417 -432.432419252286 -0.000000003443 -432.432419252590 -0.000000000304 -432.432419252678 -0.000000000089 -432.432419252685 -0.000000000006 -432.432419253 13 4.304438809708e+02 -1.809268507193e+03 5.462817431799e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727215. IVT= 49778 IEndB= 49778 NGot= 402653184 MDV= 389849632 LenX= 389849632 LenY= 389839191 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= 5050 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 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 -18.852180 -14.058033 -14.023685 -14.012007 -10.037216 -10.004078 -9.965918 -9.949262 -9.922533 -1.053164 -0.886823 -0.867108 -0.829244 -0.736536 -0.674134 -0.611855 -0.566631 -0.533994 -0.498150 -0.483714 -0.445134 -0.404526 -0.389493 -0.378721 -0.372187 -0.331586 -0.315416 -0.300260 -0.297816 -0.279478 -0.250718 -0.198689 -0.053653 -0.039448 -0.029225 0.023862 0.050641 0.080353 0.089761 0.093034 0.122417 0.128109 0.147509 0.160314 0.167242 0.179682 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6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13244 0.85921 0.96134 0.89208 1.05932 1.11161 1.23684 0.24785 0.29939 0.46644 1.15986 0.83021 0.89623 0.77283 0.90330 1.12594 0.86963 -0.06788 0.29615 0.28153 1.15898 0.83146 0.81533 0.72106 0.99695 0.95252 1.22284 0.21770 0.18131 0.52889 1.16044 0.82963 0.95153 0.77226 1.05034 0.78877 0.86287 0.16788 0.20866 0.24516 1.17456 0.81405 0.79446 0.29950 0.94427 0.68919 0.85080 -0.08244 0.07015 0.20957 1.17441 0.81411 0.77931 0.22442 0.76032 0.91273 0.84531 0.02766 0.02763 0.17609 1.17410 0.81437 0.74048 0.31765 0.86428 0.83974 0.96572 -0.02934 0.02707 0.27004 1.17414 0.81438 0.72540 0.71431 0.86310 0.94886 0.94182 0.14801 0.21484 0.20360 1.17456 0.81368 0.78417 0.29926 0.94434 0.79961 0.79458 0.15360 0.24933 0.20348 0.50440 0.25005 0.50316 0.23542 0.50440 0.25007 0.48528 0.17038 0.48459 0.15810 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N C C C C C H H H H H -0.266519 -0.067808 -0.627048 -0.037523 0.235896 0.258013 0.015887 -0.748456 -0.216606 0.245552 0.261420 0.245535 0.344343 0.357314 0.00000 -1.65646309e+00 -1.87188213e+00 1.02485378e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2103 -4.7578 0.0026 6.3533 -57.4908 -44.1363 -52.8101 -9.9264 0.0028 -0.0014 -6.0118 7.3428 -1.3310 -9.9264 0.0028 -0.0014 -64.4885 -40.2839 -0.0647 6.5561 -8.6570 -0.0010 0.2332 2.8986 -0.0118 -0.0031 -1245.0694 -349.2961 -58.0509 -56.4571 0.1760 8.0959 -0.0138 0.1095 0.0528 -248.8037 -189.0226 -97.0382 0.0401 0.0554 13.2930 0 -432.4324193 7.907E-9 4.419E-4 -4.4695909,5.4591729,-0.9895819,-7.3800066,0.0020939,-0.0010652 C01 [X(C5H5N3O1)] -1.6564631 -1.8718821 0.0010249 @ 0.000153562 0.000679000 -0.000000513 0.000262689 0.000036950 0.000003908 -0.000207641 -0.000051793 -0.000000176 -0.001748107 -0.000330614 0.000018599 -0.000155167 -0.000893135 -0.000000001 -0.000042517 -0.000222930 0.000004966 -0.000230051 0.000630976 0.000009253 0.000423691 -0.000138303 -0.000001443 0.001685888 0.000146121 -0.000034031 -0.000079307 0.000073953 -0.000001386 -0.000106643 0.000032438 0.000000815 -0.000079391 0.000076284 0.000000331 0.000100301 -0.000021274 0.000000035 0.000022695 -0.000017672 -0.000000358 118.07300000000001 AuxInfo=1/0/N:8,9,5,7,6,4,3,2,1/CRV:2.2,3.3,4.3,5.3,6.1,8.2/rA:14ON2NN1C3C3C3CC2HHHHH/rB:;;;s1s2;s1s3;s2s6;s5;s4s7;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000281137 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C5H5N3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 118.07300000000001 0 1 AuxInfo=1/0/N:8,9,5,7,6,4,3,2,1/CRV:2.2,3.3,4.3,5.3,6.1,8.2/rA:14ON2NN1C3C3C3CC2HHHHH/rB:;;;s1s2;s1s3;s2s6;s5;s4s7;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31552.inp" -scrdir="/scratch/" chk=000281137-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 000281137 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 14 14 12 12 12 12 12 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 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 (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| 0.001746 0.000442 0.004509 0.001610 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.800568e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 400.1104889892 100 236 100 32 32 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.07300000000001 AuxInfo=1/0/N:8,9,5,7,6,4,3,2,1/CRV:2.2,3.3,4.3,5.3,6.1,8.2/rA:14ON2NN1C3C3C3CC2HHHHH/rB:;;;s1s2;s1s3;s2s6;s5;s4s7;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;; 0.000000 2.303279 0.000000 2.367389 3.655427 0.000000 4.822035 3.638690 4.035521 0.000000 1.464687 1.312605 3.556073 4.747289 0.000000 1.396441 2.303338 1.365962 3.618373 2.259088 0.000000 2.270319 1.429476 2.546806 2.615935 2.200821 1.403813 0.000000 2.509545 2.554813 4.845377 6.162013 1.487213 3.649110 3.674740 0.000000 3.644441 2.521078 3.193210 1.200219 3.562351 2.517969 1.416061 4.998572 0.000000 2.810261 3.263160 5.110428 6.757677 2.151341 4.039148 4.248647 1.104729 5.589919 0.000000 3.427013 2.709929 5.662315 6.313709 2.113111 4.370860 4.060260 1.100448 5.228029 1.794100 0.000000 2.809238 3.263845 5.109606 6.758204 2.151308 4.038655 4.248920 1.104718 5.590446 1.784428 1.794136 0.000000 2.561066 4.342919 1.016372 5.050664 3.959081 2.075260 3.421237 5.050024 4.196588 5.185518 5.987533 5.184289 0.000000 3.295143 4.164468 1.016694 3.587134 4.327482 2.069132 2.844757 5.703890 3.016235 6.013613 6.437388 6.013008 1.758021 0.000000 C5H5N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.07300000000001 AuxInfo=1/0/N:8,9,5,7,6,4,3,2,1/CRV:2.2,3.3,4.3,5.3,6.1,8.2/rA:14ON2NN1C3C3C3CC2HHHHH/rB:;;;s1s2;s1s3;s2s6;s5;s4s7;s8;s8;s8;s3;s3;/rC:;;;;;;;;;;;;;; 2.9710871 1.2477769 0.8836634 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= 2080 NPrTT= 10935 LenC2= 1993 LenP2D= 7457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.93D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 98 98 98 98 98 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -432.283407946238 -432.240078212887 0.043329733351 -432.381819106750 -0.141740893863 -432.395381444749 -0.013562337999 -432.426704208331 -0.031322763583 -432.431591608602 -0.004887400271 -432.432388315616 -0.000796707014 -432.432403040647 -0.000014725031 -432.432405195471 -0.000002154824 -432.432419198681 -0.000014003209 -432.432419194155 0.000000004526 -432.432419216398 -0.000000022244 -432.432419244863 -0.000000028465 -432.432419249776 -0.000000004913 -432.432419249910 -0.000000000133 -432.432419249939 -0.000000000029 -432.432419249936 0.000000000003 -432.432419250 17 4.304439009209e+02 -1.809268581600e+03 5.462817724400e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13727379. IVT= 49942 IEndB= 49942 NGot= 402653184 MDV= 389849468 LenX= 389849468 LenY= 389839027 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= 5050 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13717409. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.84D-15 2.22D-09 XBig12= 2.23D+02 1.06D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.84D-15 2.22D-09 XBig12= 1.48D+02 2.91D+00. 42 vectors produced by pass 2 Test12= 4.84D-15 2.22D-09 XBig12= 1.13D+00 1.53D-01. 42 vectors produced by pass 3 Test12= 4.84D-15 2.22D-09 XBig12= 5.01D-04 4.51D-03. 33 vectors produced by pass 4 Test12= 4.84D-15 2.22D-09 XBig12= 8.79D-08 6.67D-05. 8 vectors produced by pass 5 Test12= 4.84D-15 2.22D-09 XBig12= 1.08D-11 4.90D-07. 1 vectors produced by pass 6 Test12= 4.84D-15 2.22D-09 XBig12= 2.51D-15 6.90D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 210 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.512 5.702 79.213 0.005 0.000 37.090 218.155 36.625 166.693 0.017 0.004 54.425 (Enter /mnt/data/applications/G09/g09/l716.exe) PT231S 2018-03-23T22:58:25.000+01:00 -18.85218 -14.05803 -14.02368 -14.01201 -10.03722 -10.00408 -9.96592 -9.94926 -9.92253 -1.05317 -0.88682 -0.86711 -0.82924 -0.73654 -0.67413 -0.61186 -0.56663 -0.53399 -0.49815 -0.48371 -0.44513 -0.40452 -0.38949 -0.37872 -0.37219 -0.33159 -0.31542 -0.30026 -0.29781 -0.27948 -0.25072 -0.19869 -0.05365 -0.03945 -0.02922 0.02386 0.05065 0.08036 0.08976 0.09303 0.12243 0.12811 0.14752 0.16032 0.16724 0.17968 0.22024 0.23505 0.23562 0.25619 0.26652 0.27491 0.29886 0.32370 0.33880 0.35233 0.35468 0.36620 0.37569 0.41165 0.41913 0.43362 0.45552 0.47839 0.49798 0.49834 0.54314 0.60443 0.61064 0.61579 0.63817 0.65665 0.72885 0.74840 0.79000 0.82667 0.85659 0.86527 0.89230 0.90876 0.94776 1.04152 1.04549 1.07396 1.09491 1.13961 1.23811 1.34822 1.36571 1.40227 1.68958 22.32184 22.40171 22.56781 22.60722 22.67255 31.43286 31.49005 31.51120 41.47498 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N C C C C C H H H H H -0.266546 -0.067890 -0.627009 -0.037522 0.235969 0.257976 0.015941 -0.748444 -0.216599 0.245542 0.261404 0.245524 0.344344 0.357311 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N N N C C C C C -0.266546 -0.067890 0.074646 -0.037522 0.235969 0.257976 0.015941 0.004026 -0.216599 0.00000 1.40544205e+00 2.06702648e+00 1.48337795e-04 1.11511680e+02 5.70234109e+00 7.92132598e+01 4.55441613e-03 2.61536286e-04 3.70904032e+01 0.0007 0.0009 0.0011 3.8674 7.8949 10.1445 96.9430 130.0429 134.4880 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 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 96.9137 130.0369 134.4801 199.3981 257.4717 292.0197 340.1854 386.7468 444.6758 507.3163 518.8163 576.9840 619.2607 625.8718 699.0963 768.9626 806.0051 959.3824 1015.8651 1046.4179 1126.3778 1141.3804 1264.6612 1400.2948 1409.5535 1453.2481 1462.7813 1587.0188 1609.0825 1664.5124 2168.5850 2995.4595 3074.2864 3128.6588 3563.7932 3706.8190 1.1339 6.9940 3.5215 4.8228 2.7622 2.9231 1.2993 4.0114 1.2282 11.2056 8.2722 5.6474 6.9069 5.6543 11.8526 6.0419 8.1235 2.3740 2.2485 1.4319 3.5678 4.2274 4.6246 1.2457 6.0867 1.0434 1.0752 3.1195 1.7823 4.7084 12.5846 1.0378 1.0984 1.0980 1.0452 1.1053 0.0063 0.0697 0.0375 0.1130 0.1079 0.1469 0.0886 0.3535 0.1431 1.6992 1.3119 1.1077 1.5605 1.3050 3.4130 2.1049 3.1094 1.2874 1.3671 0.9238 2.6670 3.2448 4.3578 1.4392 7.1252 1.2984 1.3555 4.6291 2.7189 7.6859 34.8694 5.4865 6.1163 6.3325 7.8211 8.9484 0.1091 3.7388 1.8015 4.4980 9.0226 6.6169 16.8240 0.0526 328.6556 0.1038 1.2492 0.6562 3.5116 9.6388 0.8856 16.8464 18.4023 9.5123 12.7687 5.0163 43.0416 21.9279 16.5700 13.4893 20.0573 18.7724 13.9315 18.4777 45.8439 391.7308 102.8234 17.7278 11.9133 3.8735 131.5833 61.0120 8 7 7 7 6 6 6 6 6 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 0.01 -0.13 -0.48 0.36 0.00 0.00 -0.49 0.13 0.48 0.36 0.00 0.00 0.02 0.00 0.00 -0.04 -0.03 -0.03 0.00 0.13 -0.09 0.00 -0.18 -0.24 0.00 -0.14 0.49 0.00 0.07 -0.01 0.00 -0.01 -0.14 0.00 0.08 -0.16 0.00 0.11 0.15 0.00 0.02 0.00 0.00 0.05 0.22 0.00 0.24 0.17 0.00 0.05 0.22 0.00 -0.33 -0.16 0.00 -0.18 -0.41 0.00 0.00 0.00 -0.03 0.00 0.00 0.23 0.00 0.00 -0.05 0.00 0.00 -0.23 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.22 0.00 0.00 -0.20 0.00 0.00 0.04 0.13 -0.35 -0.10 0.00 0.00 -0.64 -0.13 0.35 -0.10 0.00 0.00 -0.28 0.00 0.00 0.06 0.00 0.00 0.37 0.00 0.00 -0.09 0.00 0.00 -0.25 0.00 0.00 0.11 0.00 0.00 0.15 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 0.00 -0.18 0.00 0.00 -0.05 0.22 -0.08 -0.26 0.00 0.00 -0.33 -0.22 0.08 -0.26 0.00 0.00 0.03 0.00 0.00 -0.59 -0.03 -0.10 0.00 -0.03 -0.08 0.00 0.20 0.07 0.00 -0.08 -0.01 0.00 -0.03 -0.06 0.00 -0.01 -0.05 0.00 -0.05 -0.05 0.00 0.02 0.24 0.00 -0.06 -0.04 0.00 -0.11 0.39 0.00 0.34 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