Gaussian 09 GINC-KIMIK2030 CBGUSER 000247923 EM64L-G09RevD.01 28-Jan-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 182.11519999999996 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,6,7,8,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:3.2,4.2,5.3,6.3,10.1,11.1,13.1,14.1/rA:21O1O1NN1N1CCCC3C3CCC2C2HHHHHHH/rB:;;;;;s6;s6s7;s1s3s7;s2s3s8;s6;s6;s4s7;s5s8;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9524.inp" -scrdir="/scratch/" chk=000247923.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 000247923 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 4 5 6 6 6 6 7 7 7 8 8 11 11 11 12 12 12 9 10 9 10 21 13 14 7 8 11 12 8 9 13 10 14 15 16 17 18 19 20 1.1966 1.1966 1.4329 1.4329 1.0213 1.1547 1.1547 1.5545 1.5545 1.5051 1.5016 1.555 1.5304 1.4308 1.5304 1.4308 1.1012 1.1009 1.1012 1.1026 1.1026 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 9 9 10 7 7 8 8 11 6 6 8 8 9 6 6 7 7 10 1 1 3 2 2 3 6 6 6 15 15 16 6 6 6 18 18 19 3 3 3 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 21 21 11 12 11 12 12 9 13 9 13 13 10 14 10 14 14 3 7 7 3 8 8 15 16 17 16 17 17 18 19 20 19 20 20 115.1309 122.4336 122.4337 116.9532 119.978 116.9541 119.9771 113.1947 118.0767 121.2243 106.3905 124.0862 115.1652 118.0762 121.2251 106.3903 124.0865 115.1648 123.9757 130.0013 106.0206 123.976 130.0009 106.0206 111.3483 114.0001 111.3479 106.3187 107.0866 106.3187 110.9962 110.9967 115.2427 106.6842 106.2101 106.2096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 4 5 4 5 13 14 13 14 7 8 7 8 5 4 5 4 -1 -1 -2 -2 180.4528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.451 179.5458 180.4602 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 10 10 21 21 9 9 21 21 11 11 12 12 11 11 12 12 7 7 7 8 8 8 12 12 12 7 7 7 8 8 8 11 11 11 9 9 13 13 6 6 8 8 13 13 6 6 7 7 14 14 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 1 7 1 7 2 8 2 8 9 13 9 13 10 14 10 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 10 14 10 14 1 3 1 3 1 3 2 3 2 3 2 3 -177.2301 2.2434 3.2386 -177.2879 177.2294 -2.2437 -3.2392 177.2876 -159.4086 -6.9161 -15.9513 136.5412 159.41 6.9179 15.9526 -136.5396 -154.4241 -34.1424 86.1389 -86.1575 34.1242 154.4055 59.7091 179.9907 -59.7279 156.0222 -85.5089 35.2565 85.4845 -156.0465 -35.2812 -59.2469 59.2221 179.9875 -0.0005 137.2414 -137.2429 -0.001 113.8977 -65.5324 178.1763 -1.2537 -40.2292 140.3408 -113.8964 65.5332 -178.1752 1.2545 40.2305 -140.3399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 126 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4612 LenP2D= 16548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.62D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00697 0.00698 0.00738 0.00745 0.00954 0.01247 0.01576 0.01681 0.01681 0.01892 0.02593 0.02900 0.03997 0.05505 0.05583 0.05952 0.06040 0.06506 0.06611 0.07029 0.09205 0.12483 0.14611 0.15570 0.15996 0.16000 0.16000 0.16009 0.16024 0.16125 0.18193 0.20051 0.22786 0.23441 0.24947 0.25000 0.25143 0.25831 0.28576 0.28797 0.31500 0.32182 0.33393 0.33403 0.33547 0.33555 0.33612 0.34246 0.37027 0.39827 0.40292 0.40875 0.44173 0.89938 1.06565 1.23560 1.31331 RFO step: Lambda=-5.77780526D-07. 1 2 0.00090478 0.00000045 0.00000056 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.35426 2.35425 2.67123 2.67127 1.93430 2.25495 2.25495 2.97501 2.97493 2.88601 2.88219 2.96915 2.89423 2.72260 2.89416 2.72262 2.08699 2.08267 2.08698 2.08720 2.08717 2.08058 2.01769 2.13265 2.13268 2.02036 2.11084 2.02007 2.11127 1.98100 2.03375 2.10031 1.84213 2.16768 2.04580 2.03389 2.10015 1.84227 2.16768 2.04574 2.19407 2.22833 1.86077 2.19410 2.22838 1.86070 1.91341 1.97513 1.91340 1.88547 1.88876 1.88554 1.90910 1.90875 1.99296 1.88381 1.88311 1.88303 3.15106 3.15112 3.13131 3.15197 3.09744 -0.04780 -0.02552 3.11242 -3.09732 0.04786 0.02564 -3.11236 -2.80212 -0.14616 -0.29474 2.36123 2.80151 0.14575 0.29392 -2.36184 -2.69129 -0.58525 1.52088 -1.51688 0.58917 2.69529 1.03769 -3.13945 -1.03333 2.73269 -1.49081 0.62076 1.49056 -2.73293 -0.62136 -1.03002 1.02967 3.14124 0.00009 2.43892 -2.43864 0.00019 2.04911 -1.08874 -3.11897 0.02637 -0.62237 2.52298 -2.04920 1.08871 3.11875 -0.02653 0.62204 -2.52324 -0.00026 -0.00026 0.00009 0.00009 0.00005 0.00018 0.00018 0.00006 0.00006 -0.00010 0.00001 -0.00004 0.00011 0.00000 0.00012 0.00000 0.00004 0.00007 0.00004 0.00003 0.00003 0.00002 -0.00007 0.00004 0.00004 0.00000 0.00006 0.00000 0.00006 -0.00006 0.00001 -0.00003 0.00001 -0.00006 0.00003 0.00001 -0.00003 0.00001 -0.00006 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00008 -0.00003 -0.00005 -0.00005 -0.00002 -0.00003 -0.00005 0.00005 -0.00003 -0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00003 0.00002 0.00000 0.00004 -0.00002 0.00002 0.00000 -0.00004 0.00002 -0.00002 0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00004 -0.00003 -0.00003 0.00002 0.00002 0.00004 0.00017 0.00017 0.00000 0.00000 -0.00009 0.00011 -0.00057 0.00028 0.00016 0.00029 0.00016 0.00003 0.00005 0.00003 0.00003 0.00003 0.00003 -0.00002 0.00001 0.00001 0.00014 -0.00016 0.00014 -0.00016 0.00011 0.00022 0.00006 0.00008 0.00000 -0.00026 0.00022 0.00006 0.00008 0.00000 -0.00026 0.00009 -0.00001 -0.00008 0.00010 -0.00001 -0.00008 -0.00005 -0.00009 -0.00006 0.00009 0.00004 0.00008 -0.00003 -0.00002 -0.00003 0.00001 0.00004 0.00003 0.00018 0.00017 -0.00045 0.00044 -0.00081 -0.00040 -0.00105 -0.00064 0.00081 0.00040 0.00105 0.00064 0.00007 0.00001 0.00026 0.00020 -0.00005 0.00000 -0.00025 -0.00020 0.00001 0.00002 0.00003 -0.00016 -0.00015 -0.00014 -0.00007 -0.00006 -0.00005 -0.00020 -0.00021 -0.00020 0.00021 0.00020 0.00021 0.00000 -0.00001 0.00000 0.00000 -0.00035 0.00035 0.00000 0.00046 0.00005 0.00064 0.00022 0.00043 0.00002 -0.00047 -0.00005 -0.00064 -0.00022 -0.00044 -0.00002 -0.00032 -0.00031 0.00027 0.00027 0.00007 -0.00006 -0.00006 0.00019 0.00018 -0.00028 -0.00012 0.00023 0.00019 -0.00012 0.00018 -0.00012 0.00009 0.00016 0.00008 0.00006 0.00006 0.00005 -0.00028 0.00014 0.00014 -0.00001 0.00034 -0.00007 0.00033 -0.00036 0.00011 0.00014 -0.00004 -0.00074 0.00022 0.00014 0.00010 -0.00005 -0.00074 0.00022 -0.00026 0.00008 0.00018 -0.00027 0.00008 0.00018 0.00016 -0.00006 0.00016 -0.00012 -0.00005 -0.00011 0.00021 0.00021 0.00054 -0.00026 -0.00038 -0.00038 -0.00060 -0.00083 -0.00022 0.00011 -0.00033 -0.00026 -0.00087 -0.00080 0.00018 0.00029 0.00071 0.00082 -0.00020 0.00088 -0.00040 0.00068 0.00012 -0.00096 0.00043 -0.00064 0.00040 0.00032 0.00026 0.00039 0.00031 0.00025 0.00034 0.00026 0.00020 0.00022 0.00014 0.00018 -0.00009 -0.00016 -0.00013 0.00013 0.00006 0.00009 0.00004 -0.00056 0.00064 0.00004 0.00022 0.00015 0.00020 0.00012 -0.00080 -0.00088 -0.00009 -0.00021 -0.00007 -0.00019 0.00092 0.00080 -0.00035 -0.00035 0.00029 0.00030 0.00012 0.00011 0.00011 0.00019 0.00018 -0.00037 -0.00001 -0.00035 0.00047 0.00004 0.00047 0.00004 0.00012 0.00021 0.00011 0.00009 0.00009 0.00008 -0.00030 0.00016 0.00015 0.00012 0.00018 0.00007 0.00017 -0.00025 0.00033 0.00019 0.00004 -0.00074 -0.00005 0.00036 0.00016 0.00003 -0.00074 -0.00004 -0.00017 0.00007 0.00010 -0.00017 0.00007 0.00010 0.00011 -0.00015 0.00011 -0.00003 -0.00001 -0.00002 0.00018 0.00018 0.00051 -0.00025 -0.00034 -0.00034 -0.00043 -0.00066 -0.00067 0.00054 -0.00114 -0.00066 -0.00191 -0.00144 0.00098 0.00069 0.00176 0.00146 -0.00013 0.00089 -0.00013 0.00089 0.00007 -0.00096 0.00018 -0.00084 0.00041 0.00035 0.00029 0.00023 0.00017 0.00011 0.00027 0.00020 0.00015 0.00002 -0.00007 -0.00003 0.00012 0.00004 0.00008 0.00014 0.00005 0.00009 0.00004 -0.00090 0.00099 0.00004 0.00069 0.00019 0.00083 0.00034 -0.00037 -0.00086 -0.00056 -0.00026 -0.00071 -0.00042 0.00048 0.00078 2.35391 2.35390 2.67153 2.67157 1.93441 2.25506 2.25505 2.97520 2.97511 2.88565 2.88218 2.96881 2.89469 2.72263 2.89463 2.72266 2.08711 2.08288 2.08710 2.08729 2.08726 2.08066 2.01740 2.13281 2.13283 2.02049 2.11102 2.02014 2.11144 1.98075 2.03408 2.10050 1.84216 2.16693 2.04575 2.03425 2.10030 1.84230 2.16694 2.04569 2.19391 2.22840 1.86087 2.19393 2.22845 1.86080 1.91351 1.97498 1.91350 1.88544 1.88875 1.88552 1.90929 1.90894 1.99347 1.88356 1.88277 1.88269 3.15063 3.15046 3.13064 3.15251 3.09630 -0.04847 -0.02744 3.11098 -3.09634 0.04855 0.02740 -3.11089 -2.80225 -0.14527 -0.29487 2.36211 2.80158 0.14480 0.29410 -2.36268 -2.69089 -0.58490 1.52117 -1.51665 0.58934 2.69541 1.03795 -3.13925 -1.03318 2.73270 -1.49088 0.62073 1.49069 -2.73289 -0.62128 -1.02989 1.02972 3.14133 0.00014 2.43802 -2.43765 0.00023 2.04979 -1.08854 -3.11813 0.02672 -0.62273 2.52212 -2.04976 1.08844 3.11804 -0.02694 0.62253 -2.52245 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000056 0.004224 0.000905 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.895268e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 4 5 6 6 6 6 7 7 7 8 8 11 11 11 12 12 12 9 10 9 10 21 13 14 7 8 11 12 8 9 13 10 14 15 16 17 18 19 20 1.2458 1.2458 1.4136 1.4136 1.0236 1.1933 1.1933 1.5743 1.5743 1.5272 1.5252 1.5712 1.5316 1.4407 1.5315 1.4408 1.1044 1.1021 1.1044 1.1045 1.1045 1.101 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 9 9 10 7 7 8 8 11 6 6 8 8 9 6 6 7 7 10 1 1 3 2 2 3 6 6 6 15 15 16 6 6 6 18 18 19 3 3 3 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 21 21 11 12 11 12 12 9 13 9 13 13 10 14 10 14 14 3 7 7 3 8 8 15 16 17 16 17 17 18 19 20 19 20 20 115.6054 122.1921 122.1936 115.7583 120.9424 115.7418 120.9668 113.5032 116.5253 120.339 105.5461 124.1987 117.2157 116.5334 120.3295 105.5544 124.1988 117.2122 125.7112 127.6739 106.6145 125.7129 127.6766 106.6101 109.6301 113.1664 109.6295 108.0297 108.2181 108.0337 109.3836 109.3635 114.1883 107.9343 107.8941 107.8897 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A37 A38 A39 4 5 4 13 14 13 7 8 7 5 4 5 -1 -1 -2 180.5424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 180.5458 179.4106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 10 10 21 21 9 9 21 21 11 11 12 12 11 11 12 12 7 7 7 8 8 8 12 12 12 7 7 7 8 8 8 11 11 11 9 9 13 13 6 6 8 8 13 13 6 6 7 7 14 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 1 7 1 7 2 8 2 8 9 13 9 13 10 14 10 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 10 14 10 14 1 3 1 3 1 3 2 3 2 3 2 177.4705 -2.739 -1.4622 178.3283 -177.4634 2.7424 1.4692 -178.325 -160.5496 -8.3742 -16.8871 135.2883 160.5149 8.3511 16.8403 -135.3235 -154.1997 -33.5324 87.1397 -86.9106 33.7568 154.4289 59.4552 -179.8774 -59.2054 156.5714 -85.4171 35.5669 85.403 -156.5855 -35.6015 -59.0159 58.9956 179.9797 0.0053 139.74 -139.724 0.0107 117.4051 -62.38 -178.7038 1.5111 -35.659 144.5559 -117.4106 62.3783 178.6914 -1.5198 35.6404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11519999999996 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0.60139 0.00016 -0.34616 -0.00002 -0.18391 0.50353 -0.00011 -0.00045 0.83223 -0.02757 0.20642 -0.33824 0.00003 -0.31745 -0.03293 0.00000 -0.00120 0.00000 0.00130 0.00157 0.00000 -0.00299 -0.00621 -0.00066 0.00000 -0.00911 -0.00143 0.00000 -0.00360 0.00000 -0.00049 -0.00028 -0.00070 -0.00006 -0.00024 0.00000 -0.00003 0.00270 0.00001 -0.00001 0.00008 0.00192 -0.00027 -0.00017 0.03038 0.00000 -0.02027 -0.00426 0.00000 0.01339 0.00897 0.00000 -0.00864 0.04612 0.00699 0.00001 -0.00001 0.08209 0.10228 -0.04777 0.00000 -0.03967 0.00000 0.00009 0.06992 0.00007 0.00000 -0.04539 -0.00451 0.00000 0.00000 -0.03861 -0.00003 -0.01472 0.04251 0.00000 0.01148 -0.00468 0.00000 -0.00001 -0.17061 0.00000 0.00007 -0.23453 0.11313 1.66792 0.39421 -0.00056 0.25968 -0.15417 0.37793 0.00001 -0.72073 -0.53179 -0.00018 0.66441 -0.00115 0.41253 0.02350 0.59508 -0.00029 0.10299 0.00005 -0.14919 0.00008 -0.05777 -0.43570 -0.00253 -0.19397 -0.00005 -0.11320 -0.46176 -0.00001 0.00001 0.13867 -0.00005 0.06915 -0.32576 -0.31193 0.00068 0.00002 -0.33077 0.00015 -0.04412 -0.31872 0.11288 -0.00015 0.26672 -0.00165 -0.00019 -0.01816 -0.06055 0.00010 0.23077 -0.00015 0.32327 0.00015 -0.71762 0.48641 -0.00053 0.85417 -0.00061 -0.00087 1.05887 -0.05999 -2.91265 0.33024 -0.00047 0.00027 -0.67632 0.25533 -0.08973 -0.00001 -0.40395 0.34583 0.00009 -0.55492 -0.00020 -0.42915 -0.37603 0.00046 -0.00016 0.53180 -0.18456 0.03180 0.08090 0.00003 1.40249 -0.04098 0.00001 -0.07665 0.00000 0.07099 0.10463 -0.00008 0.02010 0.01361 0.04067 0.00000 0.03174 0.04000 0.00001 0.01166 0.00000 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13247 0.85916 0.98047 0.82738 1.26295 1.12424 1.01772 0.36157 0.21217 0.33492 1.13247 0.85916 0.98047 0.82737 1.25835 1.12887 1.01769 0.35685 0.21693 0.33490 1.15924 0.83102 0.83326 0.73167 1.00825 0.97031 1.12076 0.22022 0.07300 0.46405 1.16040 0.82959 0.95240 0.75363 0.96350 0.89741 0.86778 0.16194 0.17664 0.19119 1.16040 0.82959 0.95240 0.75364 0.95715 0.90370 0.86784 0.16309 0.17552 0.19117 1.17440 0.81387 0.74901 0.43835 0.93710 0.81127 0.81716 -0.04115 0.09269 -0.07226 1.17416 0.81395 0.72775 0.51956 0.89431 0.84076 0.93288 0.06690 -0.08868 0.06053 1.17416 0.81395 0.72775 0.51955 0.89404 0.84106 0.93285 0.06447 -0.08611 0.06042 1.17449 0.81397 0.79266 0.20847 0.88758 0.86236 0.75675 0.17379 0.06149 0.15227 1.17449 0.81397 0.79266 0.20846 0.88905 0.86090 0.75675 0.17267 0.06262 0.15227 1.17416 0.81429 0.72394 0.71259 0.86664 0.94462 0.93343 0.12426 0.20752 0.19866 1.17416 0.81427 0.72320 0.72472 0.90472 0.94389 0.89835 0.16339 0.21937 0.16613 1.17447 0.81359 0.77600 0.29228 0.89136 0.86179 0.83342 0.19654 0.18875 0.20771 1.17447 0.81359 0.77600 0.29227 0.88852 0.86460 0.83345 0.19844 0.18683 0.20769 0.50652 0.25217 0.50820 0.23734 0.50652 0.25217 0.50651 0.24952 0.50651 0.24953 0.51306 0.24648 0.48141 0.16069 2.8902 -0.0366 4.5127 5.3590 -84.4364 -104.5627 -73.9208 -0.2653 -8.0501 0.1135 3.2036 -16.9227 13.7192 -0.2653 -8.0501 0.1135 42.2642 -0.0498 -3.1008 1.3947 -0.5187 6.8376 7.9163 -0.1163 18.1732 0.1503 -1070.2351 -1246.9510 -647.8245 -5.2350 -49.3813 2.8958 0.8449 0.4662 0.0575 -489.7496 -295.4146 -299.4997 0.1949 -19.2002 -0.0427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11519999999996 AuxInfo=1/0/N:11,12,13,14,9,10,6,7,8,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:3.2,4.2,5.3,6.3,10.1,11.1,13.1,14.1/rA:21O1O1NN1N1CCCC3C3CCC2C2HHHHHHH/rB:;;;;;s6;s6s7;s1s3s7;s2s3s8;s6;s6;s4s7;s5s8;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.700041 0.000000 2.367708 2.367740 0.000000 3.862603 6.025553 4.730513 0.000000 6.025723 3.862405 4.730552 4.550893 0.000000 3.634740 3.634837 3.002188 3.685742 3.685531 0.000000 2.495999 3.689861 2.362595 2.633944 3.753428 1.574308 0.000000 3.689767 2.495988 2.362514 3.753393 2.633956 1.574266 1.571208 0.000000 1.245821 3.577190 1.413554 3.601795 4.884718 2.641537 1.531559 2.470681 0.000000 3.577192 1.245815 1.413576 4.884638 3.601722 2.641586 2.470787 1.531521 2.392369 0.000000 4.850333 4.849956 4.489585 3.684136 3.683265 1.527212 2.626884 2.626611 3.982746 3.982500 0.000000 3.867277 3.868197 3.187051 4.966269 4.966547 1.525189 2.697006 2.697295 3.068439 3.068982 2.552728 0.000000 3.045396 4.926518 3.610575 1.193268 3.993124 2.616396 1.440736 2.662537 2.537658 3.751408 2.974807 3.885125 0.000000 4.926579 3.045261 3.610568 3.993074 1.193266 2.616249 2.662551 1.440751 3.751416 2.537591 2.974143 3.885444 3.190792 0.000000 5.745350 4.958323 5.052541 4.731845 3.772237 2.164552 3.523750 3.098443 4.793526 4.323168 1.104389 2.800336 4.021349 3.232691 0.000000 5.141884 5.143059 4.848801 3.125995 3.127628 2.207105 2.763624 2.764376 4.276098 4.276822 1.102102 3.523793 2.663190 2.664606 1.785426 0.000000 4.960634 5.744937 5.053401 3.776950 4.731964 2.164542 3.100620 3.524261 4.325028 4.793701 1.104385 2.798377 3.236596 4.021667 1.789402 1.785468 0.000000 4.931464 3.991355 3.924762 5.797689 5.048351 2.159701 3.575905 3.159419 4.054975 3.488935 2.792611 1.104499 4.742037 4.097470 2.585663 3.810274 3.141190 0.000000 3.990785 4.932530 3.925227 5.047501 5.797323 2.159432 3.158925 3.575909 3.488716 4.055643 2.792134 1.104483 4.096676 4.741824 3.143799 3.808801 2.582998 1.786359 0.000000 3.436989 3.438976 2.532983 5.386458 5.387343 2.216860 2.895898 2.896524 2.702795 2.704026 3.530913 1.100994 4.239409 4.240241 3.820529 4.398792 3.818910 1.783084 1.783021 0.000000 2.690100 2.690171 1.023585 5.610999 5.611065 3.947833 3.345203 3.345135 2.141857 2.141892 5.459719 3.874348 4.533792 4.533803 5.978448 5.864645 5.979161 4.556306 4.556957 3.007400 0.000000 0.7840665 0.7721704 0.5874187 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 25515 LenC2= 4608 LenP2D= 16496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.65D-03 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -660.629073283264 -660.688641853385 -0.059568570122 -660.857746985965 -0.169105132579 -660.212527130739 0.645219855226 -660.900770505018 -0.688243374278 -660.949350529583 -0.048580024566 -660.953863262804 -0.004512733220 -660.954083272698 -0.000220009895 -660.954089979144 -0.000006706446 -660.954091796747 -0.000001817604 -660.954077505572 0.000014291175 -660.954077561497 -0.000000055925 -660.954077623032 -0.000000061535 -660.954077724382 -0.000000101350 -660.954077731665 -0.000000007283 -660.954077732388 -0.000000000723 -660.954077732426 -0.000000000038 -660.954077732436 -0.000000000011 -660.954077732 18 6.586175595521e+02 -3.246773463969e+03 1.074206177741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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. 1.13709621e+00 -1.43916609e-02 1.77543535e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.021944013 -0.073042221 -0.005640145 0.023847126 0.072440087 -0.005681233 -0.015954321 0.000209373 0.003712801 -0.064470848 -0.049172187 -0.033569609 -0.063165758 0.050819008 -0.033593755 0.003264000 -0.000039331 0.003001836 0.001592837 -0.004191478 -0.004559175 0.001681657 0.004138485 -0.004569406 -0.009810983 0.077115839 0.003048762 -0.011783996 -0.076814086 0.003061895 -0.015805120 0.000211965 0.001692910 0.011847993 -0.000154123 0.012538573 0.056254847 0.045545761 0.031646899 0.055044747 -0.046980967 0.031677158 0.002698239 0.002599682 0.001155911 0.000122078 -0.000006507 -0.003042711 0.002639231 -0.002667217 0.001170264 -0.002404966 0.002061005 -0.000064794 -0.002454917 -0.001998221 -0.000072614 0.002474053 -0.000042722 -0.003755976 0.002440090 -0.000032148 0.001842411 0.077115839 0.028920082 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -660.969444539575 -660.969946264766 -0.000501725191 -660.969948932399 -0.000002667633 -660.969947370358 0.000001562041 -660.969957091201 -0.000009720844 -660.969957115718 -0.000000024516 -660.969957119134 -0.000000003416 -660.969957129775 -0.000000010642 -660.969957340906 -0.000000211131 -660.969957343393 -0.000000002487 -660.969957343504 -0.000000000111 -660.969957343604 -0.000000000099 -660.969957343602 0.000000000002 -660.969957344 13 6.578236694916e+02 -3.228918996462e+03 1.065759732264e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808366 -18.808361 -14.099330 -14.050001 -14.049998 -10.076161 -10.076152 -10.022083 -10.022016 -10.013113 -9.983627 -9.983615 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13257 0.85908 0.98421 0.85072 1.27374 1.08211 1.00785 0.38676 0.22575 0.34551 1.13257 0.85908 0.98421 0.85072 1.26883 1.08704 1.00783 0.38248 0.23007 0.34548 1.15921 0.83103 0.83413 0.72041 1.01016 0.97356 1.12950 0.20233 0.05015 0.46301 1.16050 0.82954 0.95971 0.77655 0.95045 0.88299 0.85322 0.17252 0.18799 0.20696 1.16050 0.82954 0.95971 0.77656 0.94448 0.88896 0.85323 0.17382 0.18670 0.20697 1.17447 0.81387 0.74730 0.46542 0.92737 0.79886 0.80448 -0.01436 0.10238 -0.06371 1.17420 0.81396 0.72685 0.53044 0.88881 0.83397 0.92581 0.05504 -0.08799 0.06468 1.17420 0.81396 0.72685 0.53046 0.88855 0.83429 0.92578 0.05297 -0.08593 0.06455 1.17454 0.81400 0.79240 0.22349 0.88040 0.85364 0.74784 0.18267 0.05204 0.15845 1.17454 0.81400 0.79240 0.22345 0.88171 0.85232 0.74786 0.18120 0.05352 0.15842 1.17420 0.81429 0.72480 0.71669 0.85590 0.94244 0.93102 0.11878 0.20046 0.19389 1.17419 0.81428 0.72362 0.72890 0.89910 0.94302 0.88939 0.16066 0.20979 0.16091 1.17453 0.81366 0.77893 0.32720 0.88073 0.84735 0.81547 0.18855 0.18536 0.20797 1.17453 0.81366 0.77892 0.32719 0.87783 0.85024 0.81548 0.19086 0.18299 0.20795 0.50534 0.25712 0.50723 0.23964 0.50536 0.25716 0.50552 0.25252 0.50553 0.25252 0.51123 0.25354 0.47883 0.15533 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N C C C C C C C C C H H H H H H H -0.148289 -0.148295 -0.373484 0.019571 0.019545 0.243906 0.074229 0.074320 0.120537 0.120586 -0.672484 -0.703863 -0.219743 -0.219649 0.237538 0.253128 0.237477 0.241962 0.241951 0.235224 0.365832 0.00000 1.19435932e+00 -1.50627386e-02 1.85677500e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0358 -0.0383 4.7195 5.6116 -84.5132 -106.2783 -74.4484 -0.2847 -7.0636 0.1000 3.9001 -17.8650 13.9649 -0.2847 -7.0636 0.1000 48.7870 -0.0465 -1.0305 1.0303 -0.6115 8.4422 6.7181 -0.1056 20.1967 0.1562 -1096.8242 -1293.5491 -646.4382 -5.4711 -44.7348 2.9844 0.7350 0.8295 0.0319 -506.8301 -305.0664 -305.4969 0.2251 -15.8038 0.0105 0 -660.9699573 9.849E-9 9.95E-5 2.899646,-13.2822198,10.3825738,-0.2116694,-5.2515914,0.0743342 C01 [X(C9H7N3O2)] 1.1943593 -0.0150627 1.856775 @ -0.000075780 0.000254176 -0.000003334 -0.000082700 -0.000250024 0.000000887 0.000140144 -0.000001321 -0.000095929 -0.000151538 -0.000093338 -0.000043872 -0.000150708 0.000095320 -0.000044116 -0.000083502 -0.000006186 0.000087852 -0.000087718 -0.000014940 0.000039806 -0.000085870 0.000019055 0.000043638 0.000081727 -0.000308067 -0.000023529 0.000086740 0.000307360 -0.000031003 0.000168850 -0.000000399 0.000015993 -0.000119952 0.000000059 -0.000081564 0.000133174 0.000145409 -0.000007082 0.000126778 -0.000145899 -0.000000263 -0.000010918 0.000032520 0.000021477 -0.000039515 -0.000002901 -0.000060865 -0.000008217 -0.000029687 0.000024849 0.000025126 0.000015909 0.000032783 0.000025950 -0.000017842 0.000030990 0.000045467 0.000000048 0.000051869 0.000062462 0.000000748 0.000041412 182.11519999999996 AuxInfo=1/0/N:11,12,13,14,9,10,6,7,8,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:3.2,4.2,5.3,6.3,10.1,11.1,13.1,14.1/rA:21O1O1NN1N1CCCC3C3CCC2C2HHHHHHH/rB:;;;;;s6;s6s7;s1s3s7;s2s3s8;s6;s6;s4s7;s5s8;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000247923 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H7N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.11519999999996 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,6,7,8,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:3.2,4.2,5.3,6.3,10.1,11.1,13.1,14.1/rA:21O1O1NN1N1CCCC3C3CCC2C2HHHHHHH/rB:;;;;;s6;s6s7;s1s3s7;s2s3s8;s6;s6;s4s7;s5s8;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10061.inp" -scrdir="/scratch/" chk=000247923-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 000247923 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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| 0.000692 0.000146 0.008115 0.002580 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.877661e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 844.3656358126 154 364 154 49 49 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11519999999996 AuxInfo=1/0/N:11,12,13,14,9,10,6,7,8,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:3.2,4.2,5.3,6.3,10.1,11.1,13.1,14.1/rA:21O1O1NN1N1CCCC3C3CCC2C2HHHHHHH/rB:;;;;;s6;s6s7;s1s3s7;s2s3s8;s6;s6;s4s7;s5s8;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.700042 0.000000 2.367708 2.367740 0.000000 3.862602 6.025554 4.730512 0.000000 6.025724 3.862405 4.730551 4.550892 0.000000 3.634741 3.634838 3.002188 3.685742 3.685531 0.000000 2.495999 3.689862 2.362595 2.633944 3.753429 1.574308 0.000000 3.689767 2.495988 2.362514 3.753393 2.633956 1.574266 1.571209 0.000000 1.245821 3.577191 1.413555 3.601795 4.884717 2.641537 1.531558 2.470680 0.000000 3.577192 1.245816 1.413575 4.884638 3.601722 2.641586 2.470787 1.531521 2.392369 0.000000 4.850334 4.849955 4.489585 3.684136 3.683264 1.527211 2.626884 2.626611 3.982746 3.982500 0.000000 3.867277 3.868197 3.187051 4.966269 4.966546 1.525189 2.697006 2.697294 3.068439 3.068982 2.552727 0.000000 3.045397 4.926518 3.610576 1.193268 3.993124 2.616396 1.440736 2.662537 2.537659 3.751408 2.974807 3.885125 0.000000 4.926580 3.045261 3.610568 3.993074 1.193266 2.616249 2.662551 1.440751 3.751416 2.537591 2.974143 3.885444 3.190792 0.000000 5.745350 4.958323 5.052541 4.731845 3.772237 2.164551 3.523750 3.098443 4.793525 4.323168 1.104388 2.800335 4.021348 3.232691 0.000000 5.141884 5.143059 4.848801 3.125995 3.127628 2.207104 2.763624 2.764376 4.276098 4.276822 1.102103 3.523793 2.663189 2.664606 1.785426 0.000000 4.960634 5.744938 5.053400 3.776950 4.731964 2.164542 3.100620 3.524261 4.325028 4.793701 1.104386 2.798376 3.236596 4.021667 1.789402 1.785469 0.000000 4.931465 3.991354 3.924762 5.797689 5.048350 2.159701 3.575904 3.159419 4.054974 3.488934 2.792610 1.104499 4.742036 4.097470 2.585663 3.810274 3.141190 0.000000 3.990785 4.932530 3.925227 5.047500 5.797324 2.159432 3.158925 3.575909 3.488715 4.055643 2.792134 1.104484 4.096676 4.741825 3.143799 3.808802 2.582998 1.786359 0.000000 3.436990 3.438976 2.532983 5.386458 5.387343 2.216860 2.895898 2.896524 2.702795 2.704026 3.530913 1.100994 4.239409 4.240242 3.820529 4.398792 3.818909 1.783083 1.783021 0.000000 2.690100 2.690172 1.023586 5.610999 5.611065 3.947834 3.345203 3.345135 2.141857 2.141892 5.459719 3.874349 4.533792 4.533803 5.978448 5.864645 5.979161 4.556306 4.556957 3.007401 0.000000 C9H7N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11519999999996 AuxInfo=1/0/N:11,12,13,14,9,10,6,7,8,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:3.2,4.2,5.3,6.3,10.1,11.1,13.1,14.1/rA:21O1O1NN1N1CCCC3C3CCC2C2HHHHHHH/rB:;;;;;s6;s6s7;s1s3s7;s2s3s8;s6;s6;s4s7;s5s8;s11;s11;s11;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.7840666 0.7721704 0.5874187 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= 4851 NPrTT= 25515 LenC2= 4608 LenP2D= 16496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.65D-03 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -660.636587905807 -660.675124445550 -0.038536539743 -660.874768669110 -0.199644223560 -660.246417043050 0.628351626059 -660.923023877421 -0.676606834371 -660.968326895256 -0.045303017835 -660.969781944969 -0.001455049713 -660.969848213943 -0.000066268974 -660.969853216598 -0.000005002656 -660.969971999760 -0.000118783162 -660.969971458352 0.000000541408 -660.969972252894 -0.000000794542 -660.969972354763 -0.000000101869 -660.969972404916 -0.000000050153 -660.969972419232 -0.000000014316 -660.969972419337 -0.000000000105 -660.969972419337 0.000000000000 -660.969972419356 -0.000000000019 -660.969972419 18 6.578235722811e+02 -3.228918929349e+03 1.065759748836e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096347. 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.80D-15 1.52D-09 XBig12= 2.95D+02 1.02D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.80D-15 1.52D-09 XBig12= 1.64D+02 2.16D+00. 63 vectors produced by pass 2 Test12= 7.80D-15 1.52D-09 XBig12= 1.25D+00 1.22D-01. 63 vectors produced by pass 3 Test12= 7.80D-15 1.52D-09 XBig12= 1.41D-03 4.60D-03. 50 vectors produced by pass 4 Test12= 7.80D-15 1.52D-09 XBig12= 4.37D-07 9.36D-05. 13 vectors produced by pass 5 Test12= 7.80D-15 1.52D-09 XBig12= 2.94D-11 6.75D-07. 3 vectors produced by pass 6 Test12= 7.80D-15 1.52D-09 XBig12= 1.11D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 318 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.728 -0.034 128.655 -5.242 -0.015 92.112 211.129 -0.206 297.503 -24.155 -0.064 155.823 (Enter /mnt/data/applications/G09/g09/l716.exe) PT958.500S 2018-01-28T06:08:34.000+01:00 -18.80836 -18.80836 -14.09933 -14.05000 -14.05000 -10.07616 -10.07615 -10.02208 -10.02201 -10.01312 -9.98363 -9.98361 -9.94012 -9.93481 -1.03198 -1.01389 -0.93477 -0.88442 -0.86784 -0.85597 -0.73981 -0.71331 -0.68244 -0.63677 -0.63185 -0.61611 -0.50830 -0.50552 -0.49625 -0.46945 -0.45959 -0.43481 -0.41340 -0.41034 -0.40320 -0.39577 -0.38748 -0.37589 -0.36642 -0.35286 -0.33646 -0.33350 -0.33155 -0.33090 -0.30403 -0.30356 -0.29850 -0.27893 -0.25951 -0.12869 -0.07973 -0.07659 -0.04816 -0.04602 -0.03599 0.02845 0.04827 0.05763 0.05946 0.07736 0.08125 0.09606 0.09979 0.11409 0.11977 0.14407 0.14980 0.15714 0.16675 0.17118 0.17794 0.18171 0.18704 0.20007 0.21417 0.23899 0.24687 0.24885 0.25243 0.26777 0.28419 0.29955 0.31143 0.32658 0.32949 0.33780 0.34056 0.35586 0.36351 0.37199 0.38870 0.41448 0.41777 0.42914 0.44911 0.45288 0.46456 0.48316 0.49339 0.49953 0.50507 0.53424 0.53712 0.55992 0.57169 0.58765 0.62554 0.65426 0.68461 0.68698 0.71172 0.73263 0.76067 0.76679 0.78214 0.79002 0.82067 0.83077 0.83406 0.84198 0.86501 0.92879 0.92904 0.99087 1.01558 1.02727 1.03959 1.06124 1.10601 1.11994 1.13048 1.14816 1.17553 1.19058 1.24314 1.33829 1.34688 1.40299 1.63412 1.65117 22.27422 22.41159 22.48444 22.54232 22.54677 22.59663 22.61266 22.62359 22.63613 31.40921 31.45247 31.47045 41.48543 41.49689 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N C C C C C C C C C H H H H H H H -0.148298 -0.148301 -0.373572 0.019555 0.019544 0.243673 0.074319 0.074405 0.120569 0.120627 -0.672430 -0.704003 -0.219691 -0.219634 0.237531 0.253148 0.237472 0.241989 0.241981 0.235272 0.365845 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N N C C C C C C C C C -0.148298 -0.148301 -0.007727 0.019555 0.019544 0.243673 0.074319 0.074405 0.120569 0.120627 0.055720 0.015238 -0.219691 -0.219634 0.00000 -9.88145787e-01 -2.15614869e-03 1.97436337e+00 1.15727638e+02 -3.38738949e-02 1.28654653e+02 -5.24203696e+00 -1.46159436e-02 9.21116881e+01 -7.5429 -0.0004 -0.0003 0.0006 6.0674 14.7611 75.5465 89.1935 122.0927 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 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