Gaussian 09 GINC-KIMIK2020 CBGUSER 000146832 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 214.1172999999999 0 1 AuxInfo=1/0/N:9,16,13,10,12,14,11,15,8,7,6,5,4,1,2,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2,16.1/rA:25OOO1NN2N2N2NCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s4;s1s9;s4s6;s5s11;s4s5;s7s8s12;s2s3s10;s6s7;s9;s9;s10;s13;s1;s16;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22844.inp" -scrdir="/scratch/" chk=000146832.chk nprocshared=4 mem=7GB #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 000146832 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 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 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 R26 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 16 10 21 15 25 15 9 11 13 12 13 11 16 14 16 14 23 24 10 17 18 15 19 12 14 20 22 1.4214 0.9726 1.3574 0.981 1.2227 1.4429 1.3659 1.3697 1.3722 1.3167 1.3414 1.351 1.3549 1.3549 1.4056 1.0109 1.0111 1.5279 1.0958 1.0974 1.5126 1.0955 1.3858 1.3913 1.0815 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 A41 10 15 9 9 11 12 11 14 14 14 23 4 4 4 10 10 17 1 1 1 9 9 15 4 4 6 5 5 11 4 4 5 7 7 8 2 2 3 6 6 7 1 2 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 21 25 11 13 13 13 16 16 23 24 24 10 17 18 17 18 18 9 15 19 15 19 19 6 12 12 11 14 14 5 20 20 8 12 12 3 10 10 7 22 22 107.5205 111.8992 126.8537 126.0421 107.1043 104.8558 110.4575 117.5098 119.2267 120.3494 120.4239 112.2699 107.9223 106.9694 111.6296 110.6457 107.1485 108.8305 107.6513 108.0044 110.8401 111.9468 109.4295 127.5918 105.1695 127.2387 110.7287 132.395 116.8763 112.1417 122.4285 125.4298 120.1972 119.0872 120.7156 123.5838 110.8016 125.601 128.8306 115.6561 115.5133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 D57 D58 21 21 21 25 25 11 11 11 13 13 13 9 9 13 13 9 9 11 11 13 13 12 12 16 16 11 11 16 16 14 14 23 23 24 24 4 4 4 17 17 17 18 18 18 1 1 9 9 19 19 4 4 6 6 5 5 11 11 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 15 15 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 13 13 11 11 16 16 14 14 16 16 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 12 12 12 12 14 14 14 14 9 15 19 3 10 10 17 18 10 17 18 6 12 6 12 5 20 5 20 11 14 4 20 4 12 7 22 8 12 6 22 7 12 7 12 1 15 19 1 15 19 1 15 19 2 3 2 3 2 3 5 14 5 14 7 8 7 8 173.8228 -65.9809 52.0841 -0.5224 -179.2458 -89.9721 33.4688 148.473 89.9879 -146.5712 -31.567 0.0202 -179.973 -179.946 0.0608 179.9772 0.047 -0.0563 -179.9865 0.0148 179.9758 0.0254 179.9532 -179.9942 -0.0024 0.0029 -179.9969 179.9309 -0.02 0.0084 -179.9918 0.0418 179.9919 179.9976 -0.0524 -61.7629 -179.9669 57.5446 176.8979 58.6939 -63.7946 57.6652 -60.5388 176.9728 175.6047 -3.0873 -65.4773 115.8307 58.4632 -120.2288 -0.0481 179.9842 179.9587 -0.009 -179.9388 0.1106 0.0203 -179.9303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 150 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= 6555 NPrTT= 34293 LenC2= 5888 LenP2D= 20021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.56D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00140 0.00428 0.00766 0.01498 0.01618 0.01620 0.02032 0.02190 0.02217 0.02225 0.02243 0.02284 0.02347 0.02396 0.03911 0.04175 0.04578 0.04981 0.05234 0.05452 0.05922 0.08075 0.09133 0.12679 0.14526 0.15874 0.15992 0.16000 0.16019 0.16688 0.17647 0.18617 0.22432 0.23102 0.23518 0.23778 0.24472 0.24976 0.25011 0.25059 0.25192 0.26962 0.28376 0.31676 0.33957 0.34170 0.34224 0.35458 0.35834 0.39374 0.39865 0.41077 0.43359 0.45083 0.45805 0.45833 0.45999 0.46926 0.50242 0.50904 0.51255 0.51776 0.52767 0.53148 0.54552 0.56550 0.60553 0.90015 RFO step: Lambda=-8.11994898D-08. 1 2 0.00081588 0.00000052 0.00000043 0.00000025 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 R26 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 A41 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 D55 D56 D57 D58 2.75402 1.88412 2.61333 1.88136 2.36813 2.77088 2.64870 2.66098 2.66255 2.54462 2.57683 2.58481 2.60103 2.58699 2.58731 1.92319 1.92320 2.92660 2.08626 2.08819 2.89162 2.09378 2.68345 2.69466 2.05328 2.06742 1.88842 1.93401 2.17294 2.25253 1.85756 1.81780 1.94664 2.06749 2.07751 2.09132 2.11435 1.94828 1.86208 1.92132 1.92094 1.90080 1.91005 1.91807 1.90834 1.90754 1.94856 1.89594 1.88472 2.23400 1.83728 2.21190 1.93970 2.31447 2.02901 1.97243 2.11592 2.19436 2.07519 2.07521 2.13278 2.16564 1.96478 2.15275 2.23612 2.02828 2.01879 -2.17099 -0.02648 2.03315 0.01458 -3.12006 -2.07664 0.02251 2.09343 1.08605 -3.09798 -1.02706 0.01481 -3.12320 3.13932 0.00131 3.12284 -0.05015 -0.00063 3.10957 0.00122 -3.14034 -0.00035 -3.10888 -3.13924 -0.00196 0.00066 -3.14076 3.14079 -0.00073 0.00062 -3.14114 0.00031 -3.14134 3.14003 -0.00162 -1.15144 3.01112 0.93470 3.06747 0.94685 -1.12957 0.97357 -1.14705 3.05971 3.13626 0.00156 -1.02068 2.12781 1.06240 -2.07230 -0.00161 3.13996 -3.13968 0.00188 3.14119 -0.00034 -0.00037 3.14129 -0.00010 0.00001 -0.00001 0.00000 0.00005 -0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00010 -0.00001 -0.00002 -0.00001 0.00000 -0.00004 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00016 0.00007 -0.00014 0.00000 0.00013 -0.00006 0.00006 0.00006 0.00007 0.00008 0.00003 -0.00005 0.00002 0.00004 -0.00008 0.00001 0.00001 0.00042 -0.00004 -0.00007 0.00000 0.00000 -0.00008 0.00012 0.00002 0.00000 -0.00007 0.00012 0.00003 -0.00004 0.00000 -0.00006 -0.00006 -0.00001 0.00002 0.00006 -0.00008 -0.00028 0.00005 0.00000 0.00000 -0.00032 0.00056 -0.00015 0.00003 0.00030 0.00009 -0.00019 -0.00007 -0.00007 -0.00001 0.00008 0.00007 -0.00005 -0.00002 0.00000 -0.00010 0.00009 0.00000 -0.00004 0.00003 0.00009 -0.00002 -0.00007 0.00005 0.00003 -0.00008 -0.00057 -0.00053 -0.00043 -0.00013 -0.00006 0.00134 0.00122 0.00192 0.00184 0.00172 0.00242 0.00013 0.00024 -0.00027 -0.00016 -0.00015 -0.00065 0.00027 -0.00022 0.00014 0.00016 -0.00025 0.00027 0.00016 0.00004 -0.00021 0.00020 -0.00002 -0.00005 0.00022 -0.00018 -0.00010 -0.00008 0.00006 0.00009 -0.00041 -0.00040 -0.00025 -0.00030 -0.00030 -0.00014 -0.00080 -0.00079 -0.00064 0.00015 0.00022 0.00004 0.00011 -0.00019 -0.00012 0.00002 0.00000 0.00012 0.00010 -0.00012 -0.00014 -0.00009 -0.00012 -0.00020 -0.00003 0.00006 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00018 -0.00001 -0.00001 -0.00006 -0.00005 -0.00004 -0.00003 0.00002 0.00000 -0.00004 -0.00009 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00010 0.00012 -0.00004 0.00003 -0.00009 0.00009 0.00009 0.00013 -0.00016 -0.00020 -0.00012 0.00026 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00004 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00005 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00163 0.00152 0.00182 -0.00007 -0.00032 -0.00044 -0.00039 -0.00023 0.00009 0.00015 0.00030 0.00043 0.00015 0.00000 -0.00028 -0.00035 -0.00037 0.00010 0.00009 -0.00031 -0.00012 0.00012 0.00013 -0.00028 0.00006 0.00006 -0.00024 -0.00009 0.00016 -0.00017 0.00013 0.00007 -0.00020 0.00016 -0.00010 0.00055 0.00046 0.00034 0.00044 0.00035 0.00023 0.00037 0.00028 0.00015 -0.00104 -0.00128 -0.00097 -0.00121 -0.00107 -0.00131 0.00037 0.00022 0.00010 -0.00006 -0.00026 0.00000 -0.00006 0.00020 -0.00036 0.00005 -0.00007 -0.00001 0.00011 -0.00007 0.00007 0.00004 0.00009 0.00005 0.00005 -0.00005 0.00003 0.00006 -0.00007 0.00001 0.00001 0.00060 -0.00005 -0.00008 -0.00006 -0.00004 -0.00012 0.00009 0.00004 0.00000 -0.00011 0.00002 0.00004 -0.00003 -0.00002 -0.00006 -0.00007 -0.00003 0.00002 0.00007 -0.00009 -0.00038 0.00018 -0.00004 0.00004 -0.00041 0.00065 -0.00006 0.00015 0.00014 -0.00011 -0.00032 0.00019 -0.00007 0.00001 0.00006 0.00006 -0.00007 0.00002 0.00002 -0.00010 0.00006 0.00000 -0.00004 0.00004 0.00004 0.00001 -0.00005 0.00007 0.00002 -0.00009 0.00106 0.00099 0.00139 -0.00020 -0.00038 0.00089 0.00083 0.00169 0.00193 0.00186 0.00272 0.00056 0.00039 -0.00027 -0.00045 -0.00051 -0.00101 0.00038 -0.00013 -0.00017 0.00005 -0.00013 0.00041 -0.00011 0.00009 -0.00015 -0.00004 -0.00012 0.00011 0.00005 -0.00006 -0.00004 -0.00027 0.00022 -0.00001 0.00014 0.00006 0.00009 0.00014 0.00006 0.00009 -0.00043 -0.00051 -0.00048 -0.00089 -0.00106 -0.00093 -0.00110 -0.00126 -0.00143 0.00039 0.00022 0.00022 0.00005 -0.00038 -0.00014 -0.00015 0.00008 2.75366 1.88416 2.61326 1.88136 2.36824 2.77082 2.64877 2.66102 2.66264 2.54466 2.57688 2.58475 2.60106 2.58705 2.58723 1.92320 1.92321 2.92721 2.08621 2.08812 2.89156 2.09373 2.68333 2.69474 2.05331 2.06742 1.88831 1.93404 2.17298 2.25250 1.85754 1.81774 1.94657 2.06746 2.07753 2.09139 2.11426 1.94789 1.86226 1.92128 1.92098 1.90039 1.91070 1.91801 1.90849 1.90769 1.94846 1.89562 1.88491 2.23393 1.83729 2.21196 1.93976 2.31440 2.02903 1.97245 2.11582 2.19442 2.07519 2.07517 2.13283 2.16568 1.96478 2.15270 2.23618 2.02830 2.01870 -2.16993 -0.02549 2.03455 0.01438 -3.12044 -2.07575 0.02334 2.09512 1.08798 -3.09612 -1.02434 0.01538 -3.12281 3.13905 0.00086 3.12233 -0.05117 -0.00025 3.10944 0.00105 -3.14029 -0.00049 -3.10847 -3.13936 -0.00186 0.00052 -3.14080 3.14068 -0.00062 0.00067 -3.14120 0.00028 3.14157 3.14025 -0.00164 -1.15130 3.01118 0.93479 3.06761 0.94691 -1.12948 0.97314 -1.14757 3.05923 3.13538 0.00050 -1.02160 2.12671 1.06114 -2.07373 -0.00122 3.14017 -3.13946 0.00193 3.14081 -0.00048 -0.00052 3.14137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000017 0.003290 0.000816 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.512515e-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 R26 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 16 10 21 15 25 15 9 11 13 12 13 11 16 14 16 14 23 24 10 17 18 15 19 12 14 20 22 1.4574 0.997 1.3829 0.9956 1.2532 1.4663 1.4016 1.4081 1.409 1.3466 1.3636 1.3678 1.3764 1.369 1.3691 1.0177 1.0177 1.5487 1.104 1.105 1.5302 1.108 1.42 1.426 1.0865 1.094 -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 = 0.0|-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 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 A41 10 15 9 9 11 12 11 14 14 14 23 4 4 4 10 10 17 1 1 1 9 9 15 4 4 6 5 5 11 4 4 5 7 7 8 2 2 3 6 6 7 1 2 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 21 25 11 13 13 13 16 16 23 24 24 10 17 18 17 18 18 9 15 19 15 19 19 6 12 12 11 14 14 5 20 20 8 12 12 3 10 10 7 22 22 108.1983 110.8109 124.5003 129.0607 106.4305 104.1521 111.5342 118.4585 119.0327 119.8241 121.1431 111.6281 106.6894 110.0836 110.0617 108.9076 109.438 109.8974 109.3398 109.2942 111.6444 108.6293 107.9862 127.9985 105.2686 126.7325 111.1366 132.6095 116.2538 113.0121 121.233 125.7275 118.8997 118.9008 122.1995 124.082 112.5735 123.3433 128.12 116.2117 115.6683 -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 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 D55 D56 D57 21 21 21 25 25 11 11 11 13 13 13 9 9 13 13 9 9 11 11 13 13 12 12 16 16 11 11 16 16 14 14 23 23 24 24 4 4 4 17 17 17 18 18 18 1 1 9 9 19 19 4 4 6 6 5 5 11 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 10 10 10 15 15 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 13 13 11 11 16 16 14 14 16 16 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 12 12 12 12 14 14 14 9 15 19 3 10 10 17 18 10 17 18 6 12 6 12 5 20 5 20 11 14 4 20 4 12 7 22 8 12 6 22 7 12 7 12 1 15 19 1 15 19 1 15 19 2 3 2 3 2 3 5 14 5 14 7 8 7 -124.3884 -1.5172 116.491 0.8353 -178.7663 -118.9828 1.2898 119.9448 62.2262 -177.5012 -58.8463 0.8487 -178.9463 179.8701 0.0751 178.9254 -2.8736 -0.0359 178.1651 0.07 -179.9282 -0.0203 -178.1254 -179.8655 -0.1122 0.0381 -179.952 179.9543 -0.0421 0.0357 -179.9742 0.018 180.0143 179.9107 -0.0931 -65.9728 172.5245 53.5544 175.7533 54.2507 -64.7194 55.7814 -65.7213 175.3086 179.6946 0.0896 -58.4804 121.9146 60.871 -118.7341 -0.0922 179.9064 -179.8906 0.108 179.9769 -0.0194 -0.0213 -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|-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 0 214.1172999999999 AuxInfo=1/0/N:9,16,13,10,12,14,11,15,8,7,6,5,4,1,2,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2,16.1/rA:25OOO1NN2N2N2NCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s4;s1s9;s4s6;s5s11;s4s5;s7s8s12;s2s3s10;s6s7;s9;s9;s10;s13;s1;s16;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.571536 0.000000 2.680450 2.274558 0.000000 2.883009 4.249550 4.703808 0.000000 4.254865 6.445138 6.589196 2.229164 0.000000 4.619111 4.704684 6.017126 2.429046 3.567677 0.000000 6.352771 7.113532 8.227467 4.020173 3.698722 2.440531 0.000000 6.824292 8.533123 9.140137 4.613861 3.040680 4.237308 2.393185 0.000000 2.399370 2.930498 3.453445 1.442853 3.614545 3.050916 5.147508 6.026620 0.000000 1.421395 2.364065 2.436444 2.467267 4.414174 3.720414 5.814823 6.747646 1.527947 0.000000 3.924072 4.895077 5.737670 1.365864 2.269270 1.341392 2.676920 3.668706 2.512251 3.356219 0.000000 4.608394 6.194010 6.773354 2.185535 1.372246 2.443250 2.367336 2.430834 3.596993 4.402833 1.385781 0.000000 3.186091 5.379704 5.373635 1.369658 1.316725 3.509805 4.436879 4.278139 2.506654 3.349853 2.200449 2.131511 0.000000 5.845671 7.210624 7.987876 3.489530 2.528461 2.831742 1.354937 1.405583 4.832008 5.568016 2.366252 1.391262 3.507433 0.000000 2.369013 1.357388 1.222698 3.792550 5.838011 4.850896 7.124774 8.209798 2.503411 1.512609 4.694632 5.835564 4.685398 6.987660 0.000000 5.774846 5.972450 7.317717 3.538199 4.006110 1.350974 1.354871 3.614341 4.368084 4.987863 2.211611 2.657136 4.351481 2.316766 6.154243 0.000000 3.361463 2.649023 3.853277 2.062925 4.245063 2.764647 5.067986 6.297145 1.095792 2.183964 2.671443 3.939791 3.305749 5.003305 2.764126 4.095160 0.000000 2.649680 3.336887 3.419673 2.051907 3.887519 3.999910 5.959209 6.575421 1.097384 2.172849 3.304585 4.177943 2.635754 5.493661 2.764448 5.281323 1.764689 0.000000 2.045236 2.621312 3.129157 2.744131 4.563805 3.297174 5.330155 6.481037 2.187658 1.095473 3.203091 4.284811 3.741651 5.260197 2.142533 4.447777 2.576348 3.094071 0.000000 3.041638 5.553664 5.143459 2.152769 2.134150 4.499035 5.513573 5.174776 2.810057 3.518023 3.232623 3.184827 1.081539 4.536798 4.680374 5.415138 3.744784 2.550643 4.142237 0.000000 0.972624 3.779439 2.658412 3.727587 5.001706 5.184155 6.874090 7.393222 3.239018 1.949037 4.617339 5.290073 4.043839 6.435286 2.563367 6.279103 4.096875 3.563608 2.229813 3.918143 0.000000 6.527321 6.245272 7.820222 4.458301 5.089987 2.066672 2.068509 4.459337 5.086747 5.607618 3.199321 3.741645 5.382476 3.278486 6.622185 1.084844 4.645181 6.039220 4.965348 6.430544 6.959066 0.000000 7.728016 9.289406 10.010831 5.516156 4.048493 4.809405 2.596789 1.010896 6.899011 7.593708 4.458921 3.336212 5.270177 2.094069 9.042903 3.940501 7.087405 7.497868 7.241526 6.182519 8.255712 4.600973 0.000000 6.768402 8.815796 9.193090 4.707514 2.764838 4.830673 3.305399 1.011082 6.150192 6.876880 4.016385 2.646930 4.078752 2.105729 8.355952 4.419699 6.559189 6.566155 6.730920 4.826970 7.359304 5.343048 1.754812 0.000000 4.309564 0.981012 2.402087 5.185173 7.381615 5.635575 8.057085 9.507695 3.819110 3.242147 5.860762 7.162394 6.276682 8.181250 1.948899 6.885100 3.505954 4.064428 3.530911 6.368965 4.422723 7.092914 10.261432 9.786327 0.000000 1.3285131 0.2810079 0.2444909 -14.00066 -13.99706 -13.99427 -10.05505 -9.99088 -9.99015 -9.96888 -9.96593 -9.96491 -9.95671 -9.92921 -1.06117 -0.98743 -0.98079 -0.96623 -0.91397 -0.86456 -0.83792 -0.79849 -0.73749 -0.71177 -0.66156 -0.61650 -0.59898 -0.58760 -0.54972 -0.52132 -0.50799 -0.49773 -0.49226 -0.46579 -0.45845 -0.44668 -0.43321 -0.42413 -0.41033 -0.40503 -0.39449 -0.38520 -0.37428 -0.35892 -0.35353 -0.32262 -0.31292 -0.30324 -0.26322 -0.25803 -0.25278 -0.24864 -0.24286 -0.22930 -0.20264 -0.19868 -0.06930 -0.05771 -0.03206 -0.00082 0.02112 0.02523 0.06869 0.08037 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V -18.83464 -18.78865 -18.78348 -14.06805 -14.01677 -14.00066 -13.99706 -13.99427 -10.05505 -9.99088 -9.99015 -9.96888 -9.96593 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5.858197 6.657786 2.173095 1.107979 3.499221 4.411385 3.409796 5.561242 2.148512 5.138871 2.540139 3.081203 0.000000 2.542702 5.508243 5.104246 2.179471 2.168521 4.573704 5.604361 5.279221 2.903526 3.184575 3.282482 3.234405 1.086547 4.623871 4.576627 5.511197 3.922294 2.995226 3.557501 0.000000 0.997032 3.701176 2.128177 3.894498 5.278140 6.017504 7.878866 8.208918 3.137929 2.006383 5.221985 5.896073 3.995687 7.279042 2.329272 7.287474 4.002338 3.142509 2.726149 3.377817 0.000000 7.222032 6.431069 8.212488 4.545986 5.197445 2.095175 2.090094 4.453069 5.132793 6.152915 3.254554 3.811902 5.486153 3.326689 6.975427 1.094032 4.470917 5.845531 5.800372 6.535471 8.064449 0.000000 8.176719 9.328714 10.291450 5.588880 4.126062 4.796729 2.547801 1.017709 6.967290 7.850559 4.481457 3.357785 5.356262 2.064639 9.230944 3.909055 7.033672 7.542846 7.490657 6.291729 9.170731 4.563867 0.000000 7.066123 8.851699 9.433728 4.790140 2.822845 4.848627 3.288381 1.017716 6.252451 7.024101 4.051370 2.654947 4.162070 2.072747 8.501073 4.427079 6.589794 6.733513 6.767812 4.939127 8.043774 5.351828 1.772794 0.000000 4.403877 0.995575 2.441273 5.223994 7.447719 5.743483 8.150509 9.558800 3.867252 3.300417 5.925308 7.231554 6.323535 8.269715 1.970263 6.995901 3.496120 4.131895 3.591065 6.389913 4.240080 7.227986 10.300531 9.843783 0.000000 1.3071312 0.2666151 0.2267031 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= 172 172 172 172 172 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 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= 6555 NPrTT= 34293 LenC2= 5841 LenP2D= 19781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.75D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -808.424525088837 -808.354867698430 0.069657390407 -808.606643351112 -0.251775652682 -808.552084755555 0.054558595557 -808.668436358226 -0.116351602671 -808.687192248909 -0.018755890683 -808.687734144814 -0.000541895905 -808.687809587258 -0.000075442444 -808.687821289183 -0.000011701924 -808.687747324259 0.000073964924 -808.687746029501 0.000001294757 -808.687747709441 -0.000001679940 -808.687747694451 0.000000014990 -808.687747721522 -0.000000027071 -808.687747723937 -0.000000002415 -808.687747724066 -0.000000000129 -808.687747724102 -0.000000000036 -808.687747724091 0.000000000011 -808.687747724 18 8.063338957688e+02 -4.063493379703e+03 1.362667778243e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.59734917e-01 -1.78640445e-01 -6.05828037e-03 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 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.013716778 0.024334186 0.004121252 0.011153371 -0.024680598 0.009222487 -0.032415702 0.021632548 -0.006075546 -0.026126956 -0.002809045 0.006397107 0.024909824 0.032989598 -0.002664450 -0.007398014 -0.014350004 0.000439902 0.011943893 -0.005154125 -0.003096910 -0.021852232 -0.020812107 0.003206104 0.001338184 -0.003118179 0.007968984 -0.001931653 -0.002834038 -0.000259175 -0.011386230 -0.014025023 0.000258168 0.009746990 0.007212377 -0.001940988 -0.012717387 0.022438698 0.004055618 0.046555616 0.023152604 -0.008358033 0.016291171 -0.008371050 0.000102999 0.002212257 -0.018789988 -0.001599048 -0.002935790 -0.006295924 -0.002374594 -0.006669081 0.003541768 0.000234136 0.005465289 -0.014431187 0.002212396 -0.002988614 0.002664549 -0.000209894 -0.008402198 0.006765635 -0.013213902 0.001385196 -0.006869629 -0.000763754 0.004490312 -0.003928538 -0.001255540 -0.003224795 0.005439742 0.001087984 -0.011160232 -0.003702269 0.002504698 0.046555616 0.012975952 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -808.708440241762 -808.708495231884 -0.000054990122 -808.708494992830 0.000000239054 -808.708495729333 -0.000000736503 -808.708495812565 -0.000000083231 -808.708495847411 -0.000000034847 -808.708495848799 -0.000000001388 -808.708495849158 -0.000000000359 -808.708495849186 -0.000000000028 -808.708495849215 -0.000000000029 -808.708495849 10 8.052576033369e+02 -4.019672245017e+03 1.341425795211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V -18.851377 -18.809588 -18.783881 -14.069568 -14.022889 -14.003312 -14.001337 -13.994255 -10.075843 -9.999294 -9.993241 -9.973817 -9.966819 -9.966058 -9.959314 -9.935044 -1.060218 -0.984465 -0.959767 -0.950896 -0.901087 -0.860306 -0.829633 -0.791075 -0.732644 -0.699719 -0.655566 -0.606611 -0.591474 -0.586945 -0.543397 -0.519216 -0.512129 -0.492215 -0.479638 -0.464700 -0.455318 -0.442426 -0.440045 -0.413681 -0.408473 -0.397587 -0.393715 -0.382895 -0.377555 -0.360610 -0.346905 -0.318451 -0.315990 -0.314610 -0.280360 -0.259524 -0.255210 -0.246805 -0.236032 -0.229261 -0.201550 -0.196318 -0.090815 -0.059303 -0.035786 -0.009108 0.002991 0.034726 0.062855 0.079996 0.092170 0.102413 0.106411 0.110629 0.116609 0.125967 0.128444 0.142717 0.147205 0.154841 0.159812 0.184674 0.189799 0.197570 0.226183 0.230522 0.239496 0.246610 0.250057 0.261745 0.270611 0.275742 0.281402 0.284232 0.291687 0.302564 0.314675 0.325340 0.331910 0.339245 0.347502 0.360995 0.375344 0.381173 0.393327 0.399026 0.404394 0.415927 0.421516 0.437681 0.442238 0.461391 0.480276 0.508551 0.511400 0.513221 0.541372 0.560388 0.575569 0.576525 0.584336 0.595254 0.601826 0.620085 0.630809 0.654625 0.662017 0.675204 0.682591 0.707546 0.712982 0.752029 0.758484 0.764838 0.786399 0.806067 0.815801 0.824608 0.835276 0.848975 0.854012 0.874864 0.892887 0.942492 0.953851 0.979898 0.986557 0.995491 1.004207 1.046768 1.062470 1.097141 1.130490 1.167758 1.204495 1.216896 1.241995 1.293787 1.319209 1.388349 1.456773 1.474764 1.517692 1.545030 1.628104 1.701280 22.320085 22.367630 22.465009 22.499285 22.514359 22.568852 22.592017 22.706865 31.450775 31.468112 31.521707 31.546650 31.562743 41.415888 41.466162 41.506854 29.115821 29.117274 29.118292 22.044829 22.045902 22.047305 22.046391 22.046408 15.956570 15.958431 15.956652 15.952860 15.957226 15.955244 15.956665 15.951260 2.508349 2.739691 2.097598 2.322787 1.852782 1.949813 1.995887 2.122282 1.801720 1.846449 1.794499 1.748261 1.705533 1.927263 1.578505 1.457821 1.556687 1.704907 1.547946 1.784340 1.748609 1.556329 1.947937 1.466697 1.519345 1.616964 1.620342 1.635253 1.679656 1.762393 1.327030 1.527462 2.267580 2.302797 2.404822 1.973536 1.890794 1.920688 1.696340 1.917661 1.910500 1.665818 2.328147 1.775585 1.890021 1.924470 1.625746 1.890377 1.450585 1.370925 1.766009 2.130090 1.870409 1.369039 2.477977 1.654517 1.650419 2.089723 1.810352 1.535288 1.455217 1.619271 1.780349 1.530507 1.615633 1.681426 1.595357 2.348856 1.674749 1.591074 1.353181 2.059283 1.834170 1.493327 1.534241 1.377198 1.672264 2.086688 1.507156 1.594394 2.687813 1.884868 2.127348 1.615849 1.795794 2.424560 2.168033 2.035616 2.322649 2.099208 3.218324 2.619928 1.650360 2.489982 2.553036 2.528731 2.154700 2.943030 2.942942 2.342118 2.466810 2.710429 2.387996 2.523015 2.347900 2.341166 2.097458 2.251501 2.409536 2.317817 2.201545 2.514725 2.844528 2.450241 2.671339 2.661786 2.643381 2.741954 2.892680 2.687390 2.673066 2.876692 2.693999 2.680428 3.035418 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85950 0.94229 0.91657 1.09529 0.99849 1.35217 0.33313 0.30234 0.53450 1.13235 0.85938 0.95520 0.88294 1.15497 1.03955 1.25607 0.36610 0.25006 0.49583 1.13256 0.85914 0.97827 0.85581 1.11870 1.22356 1.02769 0.25822 0.40101 0.38067 1.15921 0.83101 0.82980 0.70293 0.97659 0.98685 1.12383 0.09770 0.06131 0.40474 1.15984 0.83025 0.88821 0.78001 0.96705 1.04141 0.89074 0.03283 0.20295 0.29794 1.15975 0.83035 0.88575 0.73441 1.04909 0.97716 0.90612 0.13875 0.05861 0.30769 1.15972 0.83040 0.88357 0.72760 1.09859 0.94211 0.89845 0.22752 -0.00486 0.30143 1.15905 0.83135 0.82073 0.73876 0.97707 0.99777 1.18116 0.20102 0.19455 0.50955 1.17427 0.81424 0.73384 0.64850 0.77617 0.97649 0.90233 0.04291 0.20337 0.11817 1.17440 0.81407 0.74753 0.55040 0.88464 0.73869 0.94387 0.04667 0.02366 0.18729 1.17428 0.81407 0.76798 0.26191 0.85852 0.89829 0.83847 0.03526 0.00333 0.21127 1.17420 0.81403 0.75266 0.37150 0.91979 0.85075 0.87480 -0.00217 0.08881 0.24343 1.17443 0.81416 0.78239 0.44425 0.89854 0.85738 0.80441 0.08468 0.12663 0.20290 1.17442 0.81408 0.77818 0.24912 0.89044 0.88149 0.77585 0.10697 -0.00224 0.16929 1.17466 0.81392 0.81144 0.24076 0.91715 0.79866 0.71459 0.11418 0.09653 0.17450 1.17447 0.81424 0.78177 0.47152 0.83618 0.95714 0.76051 0.20187 0.15267 0.21398 0.50267 0.21009 0.51003 0.24744 0.50679 0.22649 0.50761 0.19686 0.46985 0.15335 0.51583 0.24225 0.48704 0.18144 0.48684 0.16940 0.46829 0.13385 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 N N N C C C C C C C C H H H H H H H H H -0.466596 -0.392433 -0.235622 -0.173968 -0.091234 -0.047674 -0.064528 -0.611011 -0.390281 -0.111233 0.136621 -0.087791 -0.189771 0.162416 0.143599 -0.364365 0.287235 0.242533 0.266717 0.295533 0.376799 0.241916 0.331522 0.343759 0.397854 0.00000 -8.99940148e-01 -1.81937470e-01 1.22598297e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2874 -0.4624 0.3116 2.3544 -76.0333 -94.5736 -92.4763 14.2705 -4.5454 1.2983 11.6611 -6.8792 -4.7819 14.2705 -4.5454 1.2983 60.1085 -11.9210 3.2113 -32.8438 -12.3668 -12.4157 -10.6958 -0.8686 4.6773 -4.6938 -4060.1965 -919.5355 -177.0879 538.5597 -151.4329 54.7787 48.3904 -28.2994 60.2376 -773.2746 -786.1863 -202.0109 -19.8392 -17.7421 20.7156 0 -808.7084958 6.468E-9 4.634E-5 8.6697517,-5.1145028,-3.5552489,10.6097735,-3.3794262,0.9652618 C01[X(C8H9N5O3)] -0.8999401 -0.1819375 0.1225983 @ 0.000039343 -0.000092160 0.000012420 -0.000008516 0.000012789 -0.000006489 -0.000036235 0.000034996 0.000001014 -0.000062470 -0.000000219 -0.000099814 0.000013554 0.000030666 -0.000002801 0.000002926 -0.000032028 -0.000006260 0.000022815 -0.000009423 0.000001141 -0.000023283 -0.000018869 0.000007029 0.000094393 -0.000090388 0.000175547 -0.000126892 0.000160694 -0.000095688 0.000069072 0.000035790 0.000021729 -0.000054788 -0.000063075 0.000010031 0.000021244 0.000009685 0.000048138 0.000028062 0.000013672 -0.000021021 0.000057588 -0.000047596 -0.000003457 -0.000044250 0.000013230 0.000023592 0.000003887 0.000009176 -0.000022597 -0.000009879 0.000036327 -0.000044101 0.000019728 -0.000002568 0.000014555 -0.000013639 0.000000102 -0.000012581 -0.000008898 -0.000003832 -0.000004797 0.000000231 -0.000000695 -0.000002890 0.000004800 -0.000001629 0.000003478 0.000010239 -0.000003080 0.000001483 0.000000968 0.000008436 0.000002338 214.1172999999999 AuxInfo=1/0/N:9,16,13,10,12,14,11,15,8,7,6,5,4,1,2,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2,16.1/rA:25OOO1NN2N2N2NCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s4;s1s9;s4s6;s5s11;s4s5;s7s8s12;s2s3s10;s6s7;s9;s9;s10;s13;s1;s16;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000146832 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H9N5O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 214.1172999999999 0 1 AuxInfo=1/0/N:9,16,13,10,12,14,11,15,8,7,6,5,4,1,2,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2,16.1/rA:25OOO1NN2N2N2NCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s4;s1s9;s4s6;s5s11;s4s5;s7s8s12;s2s3s10;s6s7;s9;s9;s10;s13;s1;s16;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16812.inp" -scrdir="/scratch/" chk=000146832-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 000146832 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 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 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| 0.000169 0.000052 0.032613 0.009792 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.027034e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1064.2802993542 178 420 178 58 58 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 0 214.1172999999999 AuxInfo=1/0/N:9,16,13,10,12,14,11,15,8,7,6,5,4,1,2,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2,16.1/rA:25OOO1NN2N2N2NCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s4;s1s9;s4s6;s5s11;s4s5;s7s8s12;s2s3s10;s6s7;s9;s9;s10;s13;s1;s16;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.674756 0.000000 2.721486 2.329197 0.000000 2.982892 4.259357 4.811412 0.000000 4.317855 6.472393 6.733098 2.297507 0.000000 5.170234 4.841672 6.326508 2.485413 3.649816 0.000000 6.924934 7.226180 8.559934 4.100057 3.781341 2.461071 0.000000 7.217209 8.575609 9.403692 4.689314 3.111766 4.240800 2.364427 0.000000 2.461432 2.951208 3.542134 1.466289 3.718222 3.074601 5.207264 6.106391 0.000000 1.457365 2.424566 2.453537 2.494477 4.413530 4.165292 6.213232 6.966657 1.548692 0.000000 4.295435 4.955718 5.958330 1.401629 2.333353 1.363601 2.720167 3.696475 2.538254 3.610133 0.000000 4.915345 6.246560 6.991920 2.242612 1.408961 2.488380 2.413489 2.447154 3.665903 4.579377 1.420019 0.000000 3.054745 5.377658 5.442328 1.408132 1.346555 3.584411 4.521547 4.360555 2.595186 3.217670 2.250316 2.173964 0.000000 6.294156 7.296936 8.277248 3.574648 2.595926 2.872360 1.376405 1.369144 4.916229 5.854449 2.416857 1.425950 3.585527 0.000000 2.437702 1.382918 1.253160 3.842711 5.906496 5.125786 7.391751 8.382800 2.547165 1.530178 4.860078 5.982009 4.684661 7.201350 0.000000 6.397657 6.117101 7.668372 3.618644 4.104239 1.367822 1.368975 3.606789 4.414297 5.460704 2.258226 2.718275 4.445562 2.358892 6.457364 0.000000 3.414749 2.599082 3.897690 2.073305 4.344969 2.579508 4.965519 6.274898 1.104000 2.188667 2.579205 3.935226 3.428780 4.974624 2.753893 3.941871 0.000000 2.670729 3.369854 3.541210 2.117513 4.122935 3.827686 5.886781 6.659332 1.105022 2.174538 3.252060 4.249657 2.927141 5.530350 2.828373 5.134898 1.803290 0.000000 2.102047 2.684455 3.134737 2.688597 4.389610 3.960279 5.858197 6.657786 2.173096 1.107979 3.499220 4.411385 3.409795 5.561242 2.148512 5.138871 2.540138 3.081203 0.000000 2.542702 5.508243 5.104247 2.179471 2.168521 4.573704 5.604361 5.279221 2.903526 3.184574 3.282481 3.234406 1.086547 4.623871 4.576626 5.511197 3.922294 2.995226 3.557501 0.000000 0.997031 3.701176 2.128177 3.894498 5.278140 6.017503 7.878866 8.208918 3.137929 2.006382 5.221984 5.896073 3.995686 7.279042 2.329271 7.287474 4.002336 3.142509 2.726148 3.377817 0.000000 7.222033 6.431070 8.212489 4.545986 5.197446 2.095176 2.090094 4.453069 5.132794 6.152916 3.254554 3.811902 5.486153 3.326689 6.975428 1.094032 4.470918 5.845532 5.800372 6.535472 8.064449 0.000000 8.176720 9.328715 10.291451 5.588881 4.126062 4.796730 2.547802 1.017709 6.967291 7.850559 4.481458 3.357785 5.356263 2.064640 9.230945 3.909055 7.033673 7.542846 7.490657 6.291729 9.170731 4.563868 0.000000 7.066123 8.851700 9.433729 4.790140 2.822845 4.848627 3.288382 1.017716 6.252451 7.024101 4.051371 2.654947 4.162070 2.072747 8.501073 4.427079 6.589794 6.733513 6.767812 4.939127 8.043774 5.351829 1.772794 0.000000 4.403877 0.995574 2.441273 5.223994 7.447720 5.743482 8.150509 9.558800 3.867252 3.300418 5.925307 7.231553 6.323534 8.269715 1.970263 6.995901 3.496119 4.131895 3.591065 6.389913 4.240080 7.227986 10.300532 9.843783 0.000000 C8H9N5O3 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 0 214.1172999999999 AuxInfo=1/0/N:9,16,13,10,12,14,11,15,8,7,6,5,4,1,2,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,10.2,11.2,12.2,16.1/rA:25OOO1NN2N2N2NCCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;;s4;s1s9;s4s6;s5s11;s4s5;s7s8s12;s2s3s10;s6s7;s9;s9;s10;s13;s1;s16;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3071312 0.2666151 0.2267031 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= 6555 NPrTT= 34293 LenC2= 5841 LenP2D= 19781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.75D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -808.456712448721 -808.366470379337 0.090242069384 -808.622860802511 -0.256390423174 -808.557840467085 0.065020335426 -808.681169741285 -0.123329274200 -808.707660815845 -0.026491074560 -808.708327083988 -0.000666268143 -808.708415367375 -0.000088283388 -808.708430738620 -0.000015371244 -808.708432732837 -0.000001994217 -808.708489713448 -0.000056980611 -808.708489553381 0.000000160067 -808.708489903367 -0.000000349985 -808.708489942306 -0.000000038940 -808.708489961660 -0.000000019354 -808.708489962803 -0.000000001142 -808.708489962896 -0.000000000094 -808.708489962905 -0.000000000008 -808.708489962897 0.000000000008 -808.708489963 19 8.052576115814e+02 -4.019672301756e+03 1.341425900858e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781510. 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= 15931 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= 8.92D-15 1.28D-09 XBig12= 3.88D+02 1.41D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.92D-15 1.28D-09 XBig12= 2.02D+02 2.12D+00. 75 vectors produced by pass 2 Test12= 8.92D-15 1.28D-09 XBig12= 6.72D-01 1.04D-01. 75 vectors produced by pass 3 Test12= 8.92D-15 1.28D-09 XBig12= 6.21D-04 1.98D-03. 67 vectors produced by pass 4 Test12= 8.92D-15 1.28D-09 XBig12= 1.74D-07 3.36D-05. 14 vectors produced by pass 5 Test12= 8.92D-15 1.28D-09 XBig12= 1.57D-11 3.86D-07. 2 vectors produced by pass 6 Test12= 8.92D-15 1.28D-09 XBig12= 2.44D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 383 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.086 -4.340 139.690 13.875 -0.210 64.282 347.077 -10.824 299.247 40.934 -0.008 102.471 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1211.700S 2017-07-20T13:40:52.000+02:00 -18.85137 -18.80958 -18.78388 -14.06957 -14.02289 -14.00331 -14.00134 -13.99426 -10.07583 -9.99929 -9.99324 -9.97381 -9.96682 -9.96606 -9.95932 -9.93504 -1.06021 -0.98446 -0.95976 -0.95089 -0.90109 -0.86031 -0.82963 -0.79108 -0.73264 -0.69972 -0.65556 -0.60661 -0.59147 -0.58694 -0.54340 -0.51922 -0.51213 -0.49221 -0.47964 -0.46470 -0.45532 -0.44242 -0.44004 -0.41368 -0.40847 -0.39759 -0.39371 -0.38289 -0.37755 -0.36061 -0.34691 -0.31845 -0.31599 -0.31461 -0.28036 -0.25952 -0.25521 -0.24680 -0.23603 -0.22926 -0.20155 -0.19632 -0.09081 -0.05930 -0.03579 -0.00911 0.00300 0.03473 0.06285 0.07999 0.09218 0.10241 0.10642 0.11063 0.11661 0.12597 0.12844 0.14272 0.14721 0.15486 0.15981 0.18468 0.18978 0.19757 0.22619 0.23054 0.23947 0.24661 0.25006 0.26172 0.27059 0.27576 0.28145 0.28421 0.29170 0.30258 0.31468 0.32531 0.33195 0.33928 0.34749 0.36099 0.37537 0.38124 0.39332 0.39897 0.40443 0.41594 0.42151 0.43770 0.44225 0.46138 0.48032 0.50854 0.51140 0.51323 0.54137 0.56039 0.57557 0.57649 0.58434 0.59526 0.60183 0.62010 0.63080 0.65464 0.66204 0.67521 0.68261 0.70756 0.71294 0.75201 0.75848 0.76485 0.78639 0.80608 0.81580 0.82462 0.83528 0.84897 0.85401 0.87485 0.89287 0.94249 0.95385 0.97990 0.98653 0.99548 1.00420 1.04676 1.06248 1.09711 1.13051 1.16772 1.20450 1.21689 1.24198 1.29379 1.31921 1.38839 1.45672 1.47472 1.51770 1.54504 1.62813 1.70128 22.32009 22.36763 22.46500 22.49928 22.51436 22.56885 22.59202 22.70687 31.45077 31.46811 31.52171 31.54665 31.56274 41.41590 41.46617 41.50686 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 N N N C C C C C C C C H H H H H H H H H -0.466602 -0.392467 -0.235680 -0.174063 -0.091216 -0.047760 -0.064465 -0.611024 -0.390248 -0.111285 0.136812 -0.087623 -0.189764 0.162354 0.143750 -0.364573 0.287216 0.242547 0.266730 0.295502 0.376786 0.241938 0.331526 0.343771 0.397836 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 16 O O O N N N N N C C C C C C C C -0.089816 0.005370 -0.235680 -0.174063 -0.091216 -0.047760 -0.064465 0.064273 0.139514 0.155446 0.136812 -0.087623 0.105739 0.162354 0.143750 -0.122635 0.00000 8.94802349e-01 2.13921219e-01 1.07644812e-01 1.87086419e+02 -4.33952917e+00 1.39689933e+02 1.38747386e+01 -2.09693534e-01 6.42817541e+01 -5.1043 -0.0006 0.0001 0.0003 3.3725 7.2164 22.2848 42.2040 43.8304 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 22.0807 42.1977 43.8172 64.8668 147.9955 171.3815 189.8677 201.6661 259.2754 281.1159 286.3426 334.3564 339.9559 403.1115 472.3095 509.6228 511.0900 543.3090 547.7473 549.1627 574.7499 575.7216 619.9830 646.5198 664.6422 673.2511 701.0016 750.8614 795.8656 836.4547 846.6927 862.3901 912.6673 927.4925 959.7434 1019.0188 1034.1734 1046.4507 1085.4709 1142.0670 1183.2962 1218.1804 1222.1978 1253.0034 1282.3084 1290.2427 1299.4234 1315.3058 1338.5503 1362.6805 1371.6735 1380.8450 1388.1764 1435.4613 1454.0764 1475.1581 1545.9545 1578.3721 1631.6697 1641.5672 3002.1697 3016.0202 3086.7323 3165.1532 3255.5115 3466.6785 3519.3086 3540.9095 3696.3654 6.5725 7.0477 9.4025 6.4625 5.5983 6.1463 5.0932 5.5197 4.0320 4.0445 3.6313 2.0396 2.5631 2.6455 4.3414 8.6670 1.2336 3.7669 1.2612 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