Gaussian 09 GINC-KIMIK2103 CBGUSER 000151496 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.11859999999996 0 1 AuxInfo=1/0/N:14,12,13,10,11,7,6,9,8,15,5,4,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1,15.1/rA:25O1OO1NN2CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s4s5s6;s1s6;s7;s7;s10;s11;s12s13;s2s3s9;s6;s10;s11;s12;s13;s14;s4;s4;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31340.inp" -scrdir="/scratch/" chk=000151496.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000151496 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 9 10 10 11 11 12 12 13 13 14 9 15 25 15 8 22 23 8 24 7 8 9 16 10 11 15 12 17 13 18 14 19 14 20 21 1.2232 1.3391 0.9809 1.2144 1.3717 1.0143 1.0143 1.2994 1.0259 1.5195 1.529 1.5199 1.101 1.3812 1.3812 1.505 1.3949 1.0859 1.3949 1.0853 1.3947 1.086 1.3949 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 15 8 8 22 8 7 7 7 8 8 9 6 6 10 4 4 5 1 1 6 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 2 2 3 2 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 25 22 23 23 24 8 9 16 9 16 16 10 11 11 5 6 6 6 15 15 12 17 17 13 18 18 14 19 19 14 20 20 13 21 21 3 9 9 112.2682 121.1125 121.9385 116.9439 108.7056 110.4303 113.7554 107.9324 113.1563 106.7196 104.2821 118.9938 118.9991 122.0071 123.5573 118.9037 117.5359 125.5955 116.5813 117.7835 118.9978 121.4657 119.5365 118.9883 122.6613 118.3374 119.999 119.9992 120.0018 120.0025 120.0185 119.9782 120.0053 119.9969 119.9977 127.881 110.0015 122.0519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 25 25 22 22 23 23 24 24 8 8 9 9 16 16 7 7 9 9 16 16 7 7 8 8 16 16 6 6 11 11 6 6 10 10 1 1 6 6 7 7 17 17 7 7 18 18 10 10 19 19 11 11 20 20 2 2 4 4 4 4 5 5 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 8 8 8 8 8 8 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 9 5 6 5 6 4 6 10 11 10 11 10 11 4 5 4 5 4 5 1 15 1 15 1 15 12 17 12 17 13 18 13 18 2 3 2 3 14 19 14 19 14 20 14 20 13 21 13 21 12 21 12 21 -1.3322 -178.403 0.4096 179.752 -178.741 0.6013 -0.3381 -179.6888 81.533 -98.4953 -149.9733 29.9984 -34.7766 145.1951 63.5769 -117.0411 -65.2417 114.1402 -179.3606 0.0213 -119.8403 57.7805 7.2476 -175.1316 122.8265 -59.5527 179.9926 -0.091 0.0218 179.9382 -179.9776 1.3551 -0.0068 -178.6741 -0.0031 -177.2754 -177.8398 4.8878 -0.0222 179.9571 -179.9403 0.039 -0.0078 -179.7015 178.7175 -0.9763 0.0082 179.9213 -179.9711 -0.058 0.007 -179.9061 179.7009 -0.2122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5691 LenP2D= 19612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.05D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00376 0.00579 0.00781 0.01598 0.01804 0.02011 0.02139 0.02157 0.02159 0.02159 0.02187 0.02199 0.02254 0.02269 0.02452 0.02571 0.03030 0.03333 0.04991 0.05506 0.06303 0.06883 0.14011 0.15243 0.15970 0.15981 0.15999 0.16001 0.16015 0.16048 0.16348 0.17184 0.19337 0.21981 0.22018 0.23431 0.23528 0.24208 0.24743 0.25125 0.25680 0.26315 0.28307 0.30524 0.31234 0.32970 0.33741 0.35267 0.35276 0.35283 0.35329 0.35462 0.42383 0.42982 0.43228 0.43935 0.45309 0.45944 0.46361 0.46599 0.48514 0.48748 0.50517 0.51231 0.55166 0.69267 0.87815 0.95986 RFO step: Lambda=-7.14255612D-08. 1 2 3 0.00111063 0.00000114 0.00000000 0.00000087 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.37797 2.61690 1.88307 2.36350 2.62569 1.92460 1.93429 2.48302 1.96665 2.92820 2.91257 2.87199 2.08235 2.67718 2.67954 2.92457 2.66794 2.06919 2.67049 2.07144 2.67366 2.07034 2.67106 2.07054 2.07052 1.91431 2.09515 2.08503 2.08519 1.99222 1.93524 1.87521 1.87222 2.04002 1.84427 1.89002 2.07663 2.12050 2.08550 2.24221 2.03612 2.00369 2.19519 2.09802 1.98954 2.09792 2.08454 2.10054 2.09759 2.09981 2.08578 2.09854 2.08912 2.09552 2.09782 2.08969 2.09567 2.08896 2.09686 2.09737 2.16440 1.95190 2.16685 0.00533 -3.12761 -0.00639 -3.09295 -2.94532 0.25131 0.00387 3.09128 1.68773 -1.41806 -2.34677 0.83063 -0.31797 2.85943 1.52427 -1.56986 -0.63258 2.55647 -2.73583 0.45323 -1.64586 1.46360 0.54142 -2.63231 2.62028 -0.55345 -3.09667 0.02396 0.00984 3.13048 3.09757 -0.04164 -0.00804 3.13593 0.27838 -2.85455 -2.83305 0.31721 -0.00685 3.13256 -3.12729 0.01212 0.00323 -3.14053 -3.14072 -0.00130 0.00197 -3.13822 -3.13743 0.00556 -0.00016 3.14003 -3.13958 0.00061 0.00009 -0.00007 0.00001 0.00005 0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00004 0.00006 -0.00003 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00003 0.00001 0.00002 0.00013 0.00003 0.00004 0.00000 0.00005 -0.00008 0.00007 0.00019 0.00002 0.00004 -0.00002 0.00002 0.00007 0.00003 0.00002 0.00003 0.00002 0.00002 0.00005 0.00003 0.00002 0.00011 -0.00013 -0.00013 0.00000 -0.00005 -0.00006 0.00029 0.00009 -0.00016 -0.00003 -0.00012 -0.00007 0.00006 0.00002 0.00002 -0.00003 0.00000 -0.00005 0.00001 0.00003 0.00000 0.00004 -0.00004 -0.00001 -0.00006 0.00007 -0.00003 -0.00002 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00004 0.00016 -0.00006 -0.00010 0.00025 0.00029 -0.00082 -0.00061 0.00066 0.00087 0.00004 -0.00017 0.00007 0.00001 0.00003 -0.00003 0.00008 0.00002 -0.00054 -0.00036 -0.00075 -0.00058 -0.00048 -0.00031 0.00067 0.00053 0.00071 0.00057 0.00048 0.00034 -0.00016 -0.00031 -0.00010 -0.00024 0.00016 0.00017 0.00009 0.00011 0.00141 0.00145 0.00154 0.00158 0.00002 0.00002 0.00016 0.00016 -0.00001 -0.00003 -0.00003 -0.00004 0.00006 0.00008 0.00006 0.00008 -0.00006 -0.00008 -0.00005 -0.00006 0.00004 -0.00013 0.00000 0.00003 0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00015 0.00011 -0.00011 0.00002 -0.00002 0.00003 -0.00009 -0.00001 -0.00002 -0.00005 0.00000 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00008 -0.00010 -0.00018 0.00001 0.00014 0.00005 0.00001 -0.00005 0.00017 -0.00013 -0.00009 0.00012 -0.00009 -0.00003 0.00001 0.00001 -0.00004 0.00008 -0.00004 -0.00004 0.00000 -0.00002 0.00003 0.00003 -0.00008 0.00005 0.00001 -0.00002 0.00000 -0.00003 0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00007 -0.00006 -0.00012 0.00029 -0.00062 -0.00014 0.00086 0.00133 0.00028 -0.00019 -0.00027 -0.00019 0.00000 0.00008 -0.00012 -0.00004 0.00010 0.00050 -0.00011 0.00030 -0.00001 0.00040 -0.00202 -0.00178 -0.00181 -0.00156 -0.00193 -0.00168 0.00012 0.00009 0.00004 0.00001 -0.00013 -0.00011 -0.00005 -0.00003 0.00146 0.00187 0.00122 0.00164 -0.00002 0.00002 0.00001 0.00004 0.00004 0.00006 0.00002 0.00005 0.00001 0.00003 -0.00003 -0.00001 -0.00002 -0.00004 -0.00004 -0.00006 0.00016 -0.00016 0.00001 0.00005 0.00016 0.00003 0.00005 -0.00003 0.00005 -0.00023 0.00018 0.00008 0.00003 0.00002 0.00001 -0.00007 0.00006 0.00002 -0.00003 0.00003 -0.00002 0.00001 0.00005 0.00001 0.00001 0.00018 -0.00023 -0.00031 0.00001 0.00009 -0.00001 0.00030 0.00004 0.00001 -0.00015 -0.00021 0.00005 -0.00004 -0.00001 0.00003 -0.00003 -0.00004 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00014 0.00011 -0.00001 -0.00004 0.00006 -0.00001 0.00004 -0.00003 0.00002 0.00005 -0.00007 0.00014 0.00001 -0.00016 0.00012 0.00058 -0.00143 -0.00075 0.00152 0.00220 0.00031 -0.00036 -0.00020 -0.00019 0.00003 0.00005 -0.00004 -0.00002 -0.00044 0.00014 -0.00086 -0.00028 -0.00049 0.00009 -0.00136 -0.00124 -0.00110 -0.00099 -0.00145 -0.00134 -0.00004 -0.00021 -0.00005 -0.00023 0.00003 0.00006 0.00004 0.00007 0.00287 0.00332 0.00276 0.00322 0.00000 0.00003 0.00017 0.00021 0.00003 0.00004 -0.00001 0.00000 0.00007 0.00010 0.00004 0.00007 -0.00008 -0.00011 -0.00009 -0.00012 2.37813 2.61674 1.88308 2.36355 2.62585 1.92463 1.93434 2.48299 1.96670 2.92797 2.91276 2.87207 2.08238 2.67720 2.67955 2.92450 2.66800 2.06920 2.67046 2.07147 2.67364 2.07035 2.67111 2.07055 2.07053 1.91450 2.09492 2.08472 2.08520 1.99230 1.93524 1.87551 1.87226 2.04003 1.84412 1.88981 2.07668 2.12047 2.08549 2.24224 2.03610 2.00365 2.19522 2.09799 1.98953 2.09791 2.08456 2.10052 2.09762 2.09967 2.08589 2.09853 2.08908 2.09557 2.09781 2.08973 2.09564 2.08897 2.09690 2.09731 2.16454 1.95191 2.16669 0.00545 -3.12703 -0.00783 -3.09370 -2.94380 0.25351 0.00418 3.09092 1.68752 -1.41825 -2.34673 0.83068 -0.31800 2.85941 1.52383 -1.56972 -0.63345 2.55619 -2.73632 0.45332 -1.64721 1.46236 0.54032 -2.63330 2.61883 -0.55479 -3.09671 0.02375 0.00979 3.13025 3.09760 -0.04158 -0.00800 3.13601 0.28124 -2.85123 -2.83029 0.32043 -0.00685 3.13259 -3.12712 0.01232 0.00326 -3.14049 -3.14073 -0.00130 0.00204 -3.13812 -3.13740 0.00563 -0.00024 3.13992 -3.13967 0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000016 0.006003 0.001111 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.990589e-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 R23 R24 R25 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 9 10 10 11 11 12 12 13 13 14 9 15 25 15 8 22 23 8 24 7 8 9 16 10 11 15 12 17 13 18 14 19 14 20 21 1.2584 1.3848 0.9965 1.2507 1.3895 1.0185 1.0236 1.314 1.0407 1.5495 1.5413 1.5198 1.1019 1.4167 1.4179 1.5476 1.4118 1.095 1.4132 1.0962 1.4148 1.0956 1.4135 1.0957 1.0957 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 15 8 8 22 8 7 7 7 8 8 9 6 6 10 4 4 5 1 1 6 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 2 2 3 2 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 25 22 23 23 24 8 9 16 9 16 16 10 11 11 5 6 6 6 15 15 12 17 17 13 18 18 14 19 19 14 20 20 13 21 21 3 9 9 109.6821 120.0432 119.4636 119.4728 114.1456 110.8813 107.4414 107.2703 116.8844 105.6689 108.29 118.9824 121.4959 119.4903 128.4691 116.6613 114.8027 125.775 120.2075 113.9921 120.2017 119.4354 120.3519 120.1833 120.3103 119.5063 120.2378 119.6978 120.0643 120.1964 119.7305 120.073 119.6884 120.141 120.1706 124.011 111.8358 124.1513 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 25 25 22 22 23 23 24 24 8 8 9 9 16 16 7 7 9 9 16 16 7 7 8 8 16 16 6 6 11 11 6 6 10 10 1 1 6 6 7 7 17 17 7 7 18 18 10 10 19 19 11 11 20 2 2 4 4 4 4 5 5 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 15 15 8 8 8 8 8 8 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 9 5 6 5 6 4 6 10 11 10 11 10 11 4 5 4 5 4 5 1 15 1 15 1 15 12 17 12 17 13 18 13 18 2 3 2 3 14 19 14 19 14 20 14 20 13 21 13 21 12 21 12 0.3052 -179.1991 -0.3663 -177.213 -168.7541 14.3992 0.2216 177.1173 96.6996 -81.2489 -134.4598 47.5918 -18.2181 163.8334 87.3344 -89.9462 -36.2444 146.4751 -156.7515 25.9679 -94.3006 83.8581 31.021 -150.8203 150.1311 -31.7103 -177.4263 1.3729 0.564 179.3633 177.4776 -2.386 -0.4607 179.6757 15.9497 -163.5537 -162.3216 18.1749 -0.3925 179.4823 -179.1807 0.6942 0.1852 -179.9391 -179.9501 -0.0744 0.1128 -179.807 -179.7615 0.3186 -0.0094 179.9104 -179.8847 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 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5.676702 6.089921 5.055565 5.468202 4.846357 3.861602 2.452053 4.643686 4.820426 1.411812 2.824993 0.000000 4.659918 5.510288 5.450377 4.777092 5.315829 3.885167 2.454076 4.568227 4.311588 2.825892 1.413161 2.445530 0.000000 5.690023 6.239861 5.719946 5.617587 5.569593 4.385632 2.836991 5.114344 5.086941 2.450882 2.450348 1.414841 1.413464 0.000000 2.436860 1.384804 1.250711 4.484523 4.784028 2.572472 3.250792 3.922082 1.547615 4.066857 3.834964 5.160037 4.979707 5.549520 0.000000 3.279645 3.968350 2.458245 3.339408 2.446497 1.101932 2.151547 2.123005 2.138961 2.595255 3.444419 4.001182 4.598062 4.822492 2.607925 0.000000 5.069464 5.449423 3.780788 4.750784 3.420642 2.735448 2.175016 3.532736 3.958710 1.094967 3.438623 2.180474 3.920780 3.444741 4.203146 2.329823 0.000000 2.660276 4.211890 4.656643 3.179300 4.507475 2.806248 2.186552 3.370153 2.731812 3.445483 1.096161 3.921119 2.173584 3.439505 3.799484 3.823883 4.348528 0.000000 6.689316 6.928691 5.669873 6.395842 5.462896 4.729354 3.442302 5.467407 5.756742 2.173959 3.920557 1.095576 3.439623 2.180628 5.961355 4.678236 2.507921 5.016690 0.000000 5.103902 6.000849 6.283792 5.323361 6.192425 4.763284 3.444690 5.354500 4.986411 3.921565 2.175611 3.440002 1.095681 2.179569 5.679356 5.568132 5.016450 2.496413 4.347490 0.000000 6.708421 7.159026 6.695998 6.623086 6.576335 5.481199 3.932663 6.169700 6.149581 3.443527 3.443558 2.181532 2.180608 1.095672 6.551332 5.895520 4.350442 4.343524 2.513869 2.513172 0.000000 3.699313 6.277775 6.115949 1.018452 2.720738 3.437038 4.174703 2.093986 3.964316 5.201305 4.365765 6.176174 5.494296 6.306440 5.471780 4.182757 5.477448 4.001272 7.056734 5.973299 7.260328 0.000000 2.022206 4.698903 4.987245 1.023583 3.316158 2.644472 3.397642 2.092226 2.574425 4.710934 3.368948 5.703547 4.660340 5.687417 4.106085 3.610954 5.156197 2.733839 6.709140 5.079676 6.685389 1.763740 0.000000 4.934588 6.901588 5.855768 2.607703 1.040708 3.347734 4.114188 1.981988 4.534681 4.524845 4.955746 5.611118 5.965891 6.253078 5.719456 3.475130 4.334285 5.123755 6.197505 6.763386 7.209145 2.481217 3.605637 0.000000 3.708076 0.996478 2.422015 6.232824 6.737876 4.507137 4.948423 5.839091 3.303248 5.666939 5.232121 6.530329 6.156767 6.751335 1.959636 4.526186 5.852008 5.079159 7.271335 6.662797 7.618299 7.207520 5.669606 7.658620 0.000000 0.6970033 0.5024210 0.3937054 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5671 LenP2D= 19424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.55D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -720.945402786700 -720.973100909569 -0.027698122869 -720.849063098726 0.124037810843 -720.870378014614 -0.021314915889 -721.284457754514 -0.414079739899 -721.282872683466 0.001585071047 -721.276795638330 0.006077045137 -721.298792492131 -0.021996853801 -721.299197397936 -0.000404905805 -721.299207441436 -0.000010043500 -721.299211225704 -0.000003784268 -721.299193089496 0.000018136208 -721.299193075394 0.000000014102 -721.299193314294 -0.000000238900 -721.299193399458 -0.000000085164 -721.299193420884 -0.000000021426 -721.299193423155 -0.000000002271 -721.299193423322 -0.000000000167 -721.299193423343 -0.000000000020 -721.299193423334 0.000000000009 -721.299193423 20 7.189950771737e+02 -3.634631339157e+03 1.220160541764e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248080. IVT= 107680 IEndB= 107680 NGot= 2818572288 MDV= 2712824229 LenX= 2712824229 LenY= 2712794888 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.14689369e-01 4.52467206e-01 -1.11211508e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.031048825 -0.026686014 -0.031153415 0.022859330 0.016187826 -0.016301923 -0.032489423 0.031747336 0.040176194 -0.006772972 0.008498846 -0.017653238 0.001756851 -0.002461245 0.020696254 0.003386502 -0.004171049 0.003252106 0.035448263 -0.005421385 0.006109972 0.007565052 0.009528216 0.003223076 -0.021487781 -0.002519927 0.000146351 -0.014696543 -0.004076353 0.012875208 -0.009487860 0.008490313 -0.018047645 -0.008197263 -0.003930879 0.008034902 -0.003055752 0.006513679 -0.010955390 -0.011851623 0.005320067 -0.003702493 0.003748537 -0.028723337 -0.004133073 -0.001317956 -0.005270628 0.004405688 0.003745199 -0.003467976 0.004474991 0.008273126 0.001273385 -0.003161041 -0.004978916 -0.001169489 0.004127246 -0.001385719 0.003823466 -0.005365135 -0.006041969 0.002517004 -0.001260759 0.000814155 -0.002991471 0.000416664 0.000242144 0.002654033 -0.002350353 0.002083934 -0.017605939 0.002218323 0.000791858 0.011941520 0.003927490 0.040176194 0.013308262 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -721.323639414594 -721.323671578866 -0.000032164272 -721.323671508284 0.000000070582 -721.323671795911 -0.000000287627 -721.323671926819 -0.000000130908 -721.323671945040 -0.000000018221 -721.323671945787 -0.000000000747 -721.323671945860 -0.000000000073 -721.323671945890 -0.000000000030 -721.323671946 9 7.179375048211e+02 -3.595348617218e+03 1.201166318717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248080. IVT= 107680 IEndB= 107680 NGot= 2818572288 MDV= 2712824229 LenX= 2712824229 LenY= 2712794888 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.837204 -18.803411 -18.798160 -14.012380 -13.965308 -10.064192 -10.032730 -9.983453 -9.937343 -9.934113 -9.914713 -9.913975 -9.913632 -9.912763 -9.911521 -1.047702 -0.996568 -0.966799 -0.867404 -0.789876 -0.775261 -0.734685 -0.681991 -0.671595 -0.642659 -0.565490 -0.556303 -0.548902 -0.514157 -0.486058 -0.479467 -0.466140 -0.440060 -0.438032 -0.433911 -0.419704 -0.410786 -0.395426 -0.386423 -0.378215 -0.367717 -0.355073 -0.349845 -0.326375 -0.323269 -0.308826 -0.303502 -0.301220 -0.282589 -0.238372 -0.233586 -0.227154 -0.207369 -0.200636 -0.141803 -0.049325 -0.044148 -0.029376 -0.003121 0.017834 0.060176 0.085580 0.092086 0.101450 0.111262 0.116975 0.125512 0.135302 0.141192 0.153851 0.159085 0.161455 0.173956 0.191141 0.206449 0.215298 0.216387 0.228010 0.252289 0.255933 0.261311 0.269379 0.282140 0.288657 0.296180 0.305282 0.327874 0.331974 0.342018 0.349969 0.353126 0.365755 0.371075 0.382481 0.385775 0.393768 0.399594 0.406234 0.414138 0.426329 0.436226 0.450010 0.452458 0.465044 0.481469 0.493291 0.506645 0.511816 0.522755 0.542503 0.555255 0.559947 0.584761 0.597375 0.606251 0.613299 0.629022 0.634287 0.661447 0.679972 0.685353 0.709616 0.721053 0.744245 0.750456 0.766007 0.809387 0.817913 0.838455 0.862087 0.880746 0.897806 0.913460 0.927360 0.953699 0.970862 0.979899 0.995465 1.002492 1.034705 1.044535 1.100892 1.114456 1.120184 1.161324 1.195122 1.244090 1.282729 1.351815 1.406120 1.480267 1.497985 1.567658 1.634022 1.708134 22.259934 22.395900 22.487483 22.514957 22.550633 22.567298 22.646574 22.664895 22.676727 22.772724 31.448995 31.556425 41.428525 41.493881 41.518581 29.115798 29.116377 29.116817 22.046228 22.047684 15.956058 15.955122 15.958559 15.954130 15.955726 15.954606 15.955692 15.956194 15.955862 15.954807 2.507187 2.676797 2.854141 1.870204 1.526891 2.004093 1.606068 1.609034 1.762796 1.731552 1.751025 1.441945 1.554458 1.634492 1.390828 1.258362 1.365554 2.496129 1.858033 1.519032 1.431353 1.755325 1.384585 1.506120 1.328664 1.919710 1.877411 1.837297 1.114245 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6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13256 0.85910 0.97856 0.87272 1.06193 1.24980 1.04915 0.33900 0.41321 0.22415 1.13238 0.85934 0.95912 0.88588 1.21117 1.03100 1.19875 0.44978 0.24287 0.40347 1.13257 0.85910 0.98123 0.85674 1.04744 1.26235 1.05380 0.37349 0.43138 0.20096 1.15910 0.83132 0.82072 0.72886 1.16657 0.99847 0.97948 0.51545 0.21653 0.20947 1.15981 0.83039 0.88565 0.78420 0.93659 0.91668 1.06690 0.36093 0.03377 0.36715 1.17422 0.81395 0.72107 0.70330 0.85499 0.85821 0.96212 0.05855 0.05170 0.21993 1.17443 0.81394 0.75587 0.39656 0.84943 0.79962 0.91857 -0.11099 0.16947 -0.24612 1.17453 0.81411 0.78033 0.24922 0.77238 0.90046 0.82998 0.20198 0.04967 0.09115 1.17468 0.81371 0.79465 0.42817 0.75772 0.85695 0.82681 0.12374 0.09349 0.03396 1.17441 0.81404 0.75597 0.55589 0.90306 0.77668 0.92864 0.07809 0.21052 0.19542 1.17438 0.81403 0.75214 0.54918 0.91912 0.78006 0.91589 0.10474 0.21559 0.14228 1.17442 0.81414 0.75650 0.52324 0.91277 0.77139 0.91912 0.07677 0.20965 0.06133 1.17442 0.81414 0.75605 0.52311 0.89994 0.77748 0.92706 -0.00301 0.22655 0.12407 1.17443 0.81417 0.75647 0.53618 0.92349 0.77418 0.90220 0.14309 0.22661 -0.00975 1.17466 0.81383 0.80914 0.27265 0.73667 0.83424 0.86144 0.15391 0.12999 0.10085 0.50179 0.19403 0.51386 0.23500 0.51528 0.23733 0.51541 0.25422 0.51563 0.25672 0.51553 0.25327 0.49451 0.19647 0.47806 0.16891 0.50444 0.28585 0.47053 0.13787 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N C C C C C C C C C C H H H H H H H H H H -0.180188 -0.373767 -0.199053 -0.625975 -0.342068 -0.418024 0.479222 0.136177 0.096102 -0.392718 -0.367420 -0.219345 -0.219804 -0.241058 0.112621 0.304186 0.251137 0.247388 0.230371 0.227653 0.231198 0.309021 0.353023 0.209712 0.391609 0.00000 -1.90190727e-01 2.73706486e-01 -7.95714608e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4834 0.6957 -2.0225 2.1928 -80.3929 -75.2687 -89.1544 -1.1622 0.8756 9.0479 1.2124 6.3366 -7.5491 -1.1622 0.8756 9.0479 -15.7168 2.5552 -15.8653 44.9168 30.8214 17.5923 -16.4671 -3.8274 -19.7594 21.0497 -1879.4528 -938.1779 -646.6308 -11.6761 13.2203 72.4908 88.1437 -49.7679 -36.6784 -489.8770 -443.5951 -340.1435 10.0771 4.3835 -40.1832 0 -721.3236719 9.865E-9 3.652E-5 0.9014182,4.7111412,-5.6125594,-0.8640861,0.6509912,6.7268866 C01 [X(C10H10N2O3)] -0.1901907 0.2737065 -0.7957146 @ 0.000045015 -0.000008702 -0.000076927 -0.000028318 -0.000060842 0.000033996 0.000013879 -0.000018697 0.000045897 -0.000054862 -0.000006999 -0.000061381 0.000008334 0.000029663 -0.000028782 -0.000055603 0.000126119 -0.000044445 0.000048706 -0.000031247 0.000026407 0.000019993 -0.000079612 0.000043134 -0.000014885 -0.000023147 0.000129232 -0.000012599 0.000008122 0.000005806 -0.000041392 0.000015981 -0.000006150 -0.000001939 0.000006818 -0.000015980 0.000013900 -0.000001508 -0.000001150 0.000007473 -0.000004801 0.000018601 -0.000006638 0.000053874 -0.000123862 0.000012026 -0.000007339 -0.000000974 0.000005762 -0.000003009 -0.000001642 0.000009186 -0.000002773 0.000006817 0.000007358 0.000005544 0.000005837 -0.000004084 0.000000446 0.000004302 0.000004003 0.000009620 -0.000000023 0.000000871 -0.000010822 0.000014249 0.000019511 0.000007295 0.000024418 -0.000010888 -0.000009370 0.000006305 0.000015189 0.000005386 -0.000003685 196.11859999999996 AuxInfo=1/0/N:14,12,13,10,11,7,6,9,8,15,5,4,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1,15.1/rA:25O1OO1NN2CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s4s5s6;s1s6;s7;s7;s10;s11;s12s13;s2s3s9;s6;s10;s11;s12;s13;s14;s4;s4;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000151496 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:14,12,13,10,11,7,6,9,8,15,5,4,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1,15.1/rA:25O1OO1NN2CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s4s5s6;s1s6;s7;s7;s10;s11;s12s13;s2s3s9;s6;s10;s11;s12;s13;s14;s4;s4;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-324.inp" -scrdir="/scratch/" chk=000151496-Freq.chk nprocshared=8 mem=21GB #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 000151496 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000256 0.000057 0.118452 0.034466 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.272549e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 954.9211332588 170 400 170 54 54 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:14,12,13,10,11,7,6,9,8,15,5,4,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1,15.1/rA:25O1OO1NN2CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s4s5s6;s1s6;s7;s7;s10;s11;s12s13;s2s3s9;s6;s10;s11;s12;s13;s14;s4;s4;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.722912 0.000000 3.567064 2.327991 0.000000 2.792881 5.306718 5.159800 0.000000 4.291077 6.020345 4.858393 2.434864 0.000000 2.475747 3.763939 2.914109 2.495589 2.408542 0.000000 3.294205 4.267593 3.534453 3.294392 3.241954 1.549537 0.000000 3.040260 5.024080 4.297634 1.389457 1.313957 1.541267 2.545403 0.000000 1.258370 2.430446 2.476413 2.966158 3.698997 1.519790 2.474376 2.608390 0.000000 4.638019 5.171916 3.933118 4.429089 3.646432 2.556457 1.416703 3.432797 3.660521 0.000000 3.313398 4.474247 4.429671 3.536448 4.248680 2.589865 1.417950 3.327093 2.956224 2.448553 0.000000 5.676702 6.089921 5.055565 5.468202 4.846357 3.861602 2.452053 4.643685 4.820426 1.411813 2.824993 0.000000 4.659917 5.510287 5.450377 4.777092 5.315829 3.885167 2.454076 4.568226 4.311588 2.825893 1.413161 2.445530 0.000000 5.690023 6.239860 5.719945 5.617588 5.569593 4.385632 2.836991 5.114343 5.086941 2.450882 2.450348 1.414841 1.413465 0.000000 2.436860 1.384804 1.250710 4.484524 4.784028 2.572472 3.250792 3.922082 1.547616 4.066857 3.834964 5.160037 4.979707 5.549520 0.000000 3.279645 3.968349 2.458244 3.339409 2.446498 1.101933 2.151547 2.123005 2.138961 2.595254 3.444419 4.001182 4.598061 4.822492 2.607925 0.000000 5.069464 5.449422 3.780787 4.750784 3.420642 2.735448 2.175016 3.532736 3.958710 1.094967 3.438623 2.180475 3.920781 3.444742 4.203146 2.329823 0.000000 2.660276 4.211890 4.656643 3.179300 4.507476 2.806248 2.186552 3.370153 2.731812 3.445483 1.096161 3.921119 2.173583 3.439504 3.799484 3.823883 4.348528 0.000000 6.689316 6.928690 5.669872 6.395842 5.462896 4.729354 3.442302 5.467406 5.756742 2.173959 3.920558 1.095576 3.439624 2.180628 5.961355 4.678235 2.507921 5.016689 0.000000 5.103902 6.000849 6.283791 5.323360 6.192425 4.763284 3.444690 5.354500 4.986411 3.921565 2.175611 3.440002 1.095681 2.179569 5.679356 5.568131 5.016450 2.496412 4.347490 0.000000 6.708421 7.159025 6.695998 6.623087 6.576335 5.481199 3.932663 6.169699 6.149581 3.443527 3.443558 2.181532 2.180608 1.095673 6.551332 5.895520 4.350443 4.343523 2.513870 2.513172 0.000000 3.699313 6.277775 6.115949 1.018452 2.720738 3.437038 4.174703 2.093986 3.964316 5.201305 4.365765 6.176173 5.494295 6.306440 5.471781 4.182757 5.477448 4.001273 7.056733 5.973298 7.260328 0.000000 2.022206 4.698903 4.987244 1.023583 3.316159 2.644471 3.397643 2.092226 2.574424 4.710934 3.368948 5.703547 4.660340 5.687418 4.106085 3.610955 5.156198 2.733840 6.709140 5.079676 6.685389 1.763741 0.000000 4.934589 6.901588 5.855768 2.607704 1.040708 3.347734 4.114189 1.981989 4.534681 4.524845 4.955746 5.611118 5.965891 6.253078 5.719457 3.475131 4.334286 5.123756 6.197505 6.763386 7.209145 2.481217 3.605638 0.000000 3.708076 0.996478 2.422015 6.232825 6.737877 4.507137 4.948423 5.839091 3.303248 5.666939 5.232121 6.530329 6.156768 6.751335 1.959636 4.526185 5.852008 5.079159 7.271335 6.662797 7.618299 7.207520 5.669606 7.658621 0.000000 C10H10N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:14,12,13,10,11,7,6,9,8,15,5,4,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,13.1,15.1/rA:25O1OO1NN2CC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s4s5s6;s1s6;s7;s7;s10;s11;s12s13;s2s3s9;s6;s10;s11;s12;s13;s14;s4;s4;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.6970033 0.5024210 0.3937054 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= 6105 NPrTT= 31720 LenC2= 5671 LenP2D= 19424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.55D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -720.978846310211 -720.991133301693 -0.012286991481 -720.821303728961 0.169829572731 -720.427235214973 0.394068513988 -721.307323472420 -0.880088257446 -721.287672442101 0.019651030319 -721.318095033789 -0.030422591688 -721.323511521758 -0.005416487969 -721.323673824209 -0.000162302452 -721.323688789714 -0.000014965504 -721.323692318215 -0.000003528501 -721.323645907012 0.000046411202 -721.323642965413 0.000002941599 -721.323646500936 -0.000003535523 -721.323646522405 -0.000000021468 -721.323646545676 -0.000000023271 -721.323646563060 -0.000000017385 -721.323646563236 -0.000000000176 -721.323646563290 -0.000000000054 -721.323646563304 -0.000000000015 -721.323646563 20 7.179377252121e+02 -3.595349141661e+03 1.201166636626e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248360. IVT= 107960 IEndB= 107960 NGot= 2818572288 MDV= 2712823949 LenX= 2712823949 LenY= 2712794608 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147919. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.03D-15 1.28D-09 XBig12= 3.07D+02 7.43D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.03D-15 1.28D-09 XBig12= 1.38D+02 2.42D+00. 75 vectors produced by pass 2 Test12= 8.03D-15 1.28D-09 XBig12= 7.99D-01 7.96D-02. 75 vectors produced by pass 3 Test12= 8.03D-15 1.28D-09 XBig12= 5.33D-04 1.94D-03. 61 vectors produced by pass 4 Test12= 8.03D-15 1.28D-09 XBig12= 1.22D-07 3.54D-05. 10 vectors produced by pass 5 Test12= 8.03D-15 1.28D-09 XBig12= 1.10D-11 2.34D-07. 2 vectors produced by pass 6 Test12= 8.03D-15 1.28D-09 XBig12= 1.14D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 373 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.565 -11.045 118.328 9.394 5.830 130.912 249.084 -27.447 182.204 47.039 19.623 332.260 (Enter /mnt/data/applications/G09/g09/l716.exe) PT946S Sat Sep 2 17:28:43 2017 -18.83721 -18.80341 -18.79816 -14.01239 -13.96531 -10.06419 -10.03273 -9.98346 -9.93734 -9.93409 -9.91470 -9.91396 -9.91362 -9.91275 -9.91150 -1.04770 -0.99657 -0.96680 -0.86741 -0.78987 -0.77526 -0.73468 -0.68198 -0.67159 -0.64266 -0.56549 -0.55630 -0.54890 -0.51416 -0.48606 -0.47947 -0.46614 -0.44006 -0.43803 -0.43391 -0.41970 -0.41078 -0.39542 -0.38642 -0.37821 -0.36771 -0.35507 -0.34984 -0.32636 -0.32327 -0.30882 -0.30350 -0.30122 -0.28259 -0.23836 -0.23358 -0.22715 -0.20737 -0.20064 -0.14180 -0.04931 -0.04414 -0.02938 -0.00312 0.01784 0.06017 0.08558 0.09210 0.10146 0.11126 0.11698 0.12553 0.13532 0.14119 0.15386 0.15907 0.16146 0.17395 0.19115 0.20647 0.21533 0.21643 0.22802 0.25233 0.25594 0.26137 0.26941 0.28216 0.28866 0.29620 0.30530 0.32787 0.33197 0.34204 0.34997 0.35313 0.36574 0.37109 0.38249 0.38582 0.39381 0.39960 0.40623 0.41417 0.42633 0.43621 0.45003 0.45248 0.46504 0.48148 0.49329 0.50672 0.51183 0.52278 0.54251 0.55525 0.55993 0.58476 0.59737 0.60624 0.61329 0.62904 0.63425 0.66137 0.67994 0.68534 0.70960 0.72105 0.74424 0.75045 0.76608 0.80939 0.81792 0.83845 0.86208 0.88078 0.89781 0.91347 0.92738 0.95373 0.97088 0.97994 0.99551 1.00250 1.03468 1.04455 1.10088 1.11448 1.12022 1.16135 1.19514 1.24408 1.28275 1.35184 1.40612 1.48022 1.49798 1.56767 1.63401 1.70813 22.25994 22.39590 22.48748 22.51495 22.55064 22.56731 22.64659 22.66490 22.67674 22.77274 31.44899 31.55642 41.42852 41.49388 41.51858 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N C C C C C C C C C C H H H H H H H H H H -0.180154 -0.373760 -0.199045 -0.625915 -0.342066 -0.417740 0.479602 0.135942 0.095946 -0.392936 -0.367496 -0.219276 -0.219799 -0.241149 0.112595 0.304156 0.251127 0.247385 0.230333 0.227651 0.231237 0.309027 0.353019 0.209701 0.391613 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N N C C C C C C C C C C -0.180154 0.017852 -0.199045 0.036132 -0.132365 -0.113584 0.479602 0.135942 0.095946 -0.141809 -0.120111 0.011058 0.007853 -0.009912 0.112595 0.00000 1.84965300e-01 -1.69585658e-01 -8.25288820e-01 1.41565087e+02 -1.10451342e+01 1.18328344e+02 9.39374846e+00 5.83024404e+00 1.30911501e+02 -10.5027 -5.8748 -4.5564 -0.0004 -0.0004 0.0005 23.4975 30.6354 43.7811 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4187 30.6071 43.7684 68.6245 84.9275 131.6450 148.6042 214.9164 257.8478 297.7549 340.2698 362.2795 393.5155 402.3771 454.5139 479.4537 505.0883 532.7822 542.9004 611.3412 614.6367 632.1189 642.0534 665.6704 701.4990 738.2690 765.4788 802.6721 836.7226 849.5300 866.6225 892.2202 927.4546 977.4007 989.7300 996.7491 1016.4300 1026.8311 1054.5231 1077.4800 1086.9111 1107.5053 1167.2149 1174.3880 1194.0386 1232.0282 1286.8850 1327.6062 1340.3396 1375.3381 1384.1959 1441.4515 1477.4961 1583.5629 1591.9885 1604.3285 1626.5849 1629.2762 1637.8894 3070.2778 3125.3633 3132.9241 3144.7157 3155.2774 3168.1997 3330.5958 3461.8489 3507.7474 3639.0196 4.1045 6.5829 12.2134 5.8370 5.8355 6.4340 6.1697 4.6532 5.8070 4.8696 6.7949 8.8984 4.1547 2.9427 1.2998 3.1789 3.9833 3.2692 3.3908 2.1453 1.7280 3.9269 1.3933 4.0354 1.7271 4.8635 2.2352 1.5156 3.6934 1.2671 5.9895 4.1412 1.5111 1.3968 6.0691 1.3295 3.1672 2.3172 1.6027 1.5466 1.5985 2.0322 3.0827 1.0924 1.1157 1.2795 1.7086 1.9771 1.4213 3.4257 6.9534 2.1475 2.1530 2.6869 4.9882 5.0516 10.5081 2.7080 3.0948 1.0833 1.0852 1.0878 1.0926 1.0963 1.1015 1.0762 1.0499 1.0644 1.0998 0.0013 0.0036 0.0138 0.0162 0.0248 0.0657 0.0803 0.1266 0.2275 0.2544 0.4635 0.6881 0.3791 0.2807 0.1582 0.4306 0.5987 0.5467 0.5888 0.4724 0.3846 0.9245 0.3384 1.0536 0.5008 1.5618 0.7717 0.5753 1.5235 0.5388 2.6503 1.9423 0.7658 0.7862 3.5027 0.7782 1.9279 1.4395 1.0501 1.0579 1.1127 1.4686 2.4745 0.8877 0.9372 1.1443 1.6672 2.0532 1.5044 3.8179 7.8495 2.6289 2.7691 3.9698 7.4486 7.6607 16.3806 4.2353 4.8917 6.0164 6.2451 6.2907 6.3659 6.4306 6.5140 7.0339 7.4135 7.7160 8.5809 0.4768 1.0490 0.5559 3.0112 3.2581 0.1261 3.9571 1.9845 7.9583 8.2881 11.5215 2.7959 3.1300 0.0884 66.3160 4.2102 39.0895 33.9217 32.2816 26.4036 19.4891 88.5925 289.0867 10.3567 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