Gaussian 09 GINC-KIMIK2071 CBGUSER 000272123 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 126.0917 0 1 AuxInfo=1/0/N:10,9,8,4,3,7,5,6,2,1/CRV:6.3,7.3,8.3,10.1/rA:23O1NCCC3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s3;;s1s4s5;s2s5;s5;s2;s8;s3;s3;s4;s4;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8730.inp" -scrdir="/scratch/" chk=000272123.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272123 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 7 8 8 8 9 9 9 10 10 10 6 3 7 9 4 11 12 6 13 14 6 7 8 15 10 16 17 18 19 20 21 22 23 1.2144 1.4962 1.407 1.486 1.5282 1.1129 1.1141 1.5247 1.1118 1.1081 1.4725 1.3587 1.5024 1.098 1.5292 1.1148 1.1082 1.1019 1.1038 1.1031 1.0955 1.0973 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 3 3 7 2 2 2 4 4 11 3 3 3 6 6 13 6 6 7 1 1 4 2 2 5 5 5 5 10 10 16 2 2 2 18 18 19 8 8 8 21 21 22 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 9 9 4 11 12 11 12 12 6 13 14 13 14 14 7 8 8 4 5 5 5 15 15 10 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 116.3249 113.4076 116.0884 110.34 108.083 111.189 109.8777 110.0279 107.2491 112.7999 110.6024 110.4526 107.3953 109.843 105.4473 121.2793 117.2869 121.4319 119.9593 124.5298 115.4552 123.3068 115.8454 120.6296 112.2636 109.2224 110.09 109.1347 110.225 105.6829 113.6552 109.2392 110.0821 108.3689 108.422 106.8367 111.0375 110.8639 112.044 107.3508 107.7883 107.5522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 9 9 9 3 3 9 9 3 3 3 7 7 7 2 2 2 11 11 11 12 12 12 3 3 13 13 14 14 7 7 8 8 6 6 8 8 6 6 6 7 7 7 5 5 5 16 16 16 17 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 7 7 7 7 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 4 11 12 4 11 12 5 15 5 15 18 19 20 18 19 20 6 13 14 6 13 14 6 13 14 1 5 1 5 1 5 1 4 1 4 2 15 2 15 10 16 17 10 16 17 21 22 23 21 22 23 21 22 23 -45.1363 -165.3024 77.2376 176.3751 56.2089 -61.2511 22.4251 -162.9216 159.7982 -25.5485 65.4622 -55.6871 -172.7025 -73.1293 165.7215 48.706 50.4885 -69.8086 173.8389 169.569 49.272 -67.0806 -72.5652 167.1378 50.7852 148.6604 -33.9301 -89.2195 88.19 24.9724 -157.6181 -172.6554 10.069 7.8345 -169.4411 -3.7631 -178.1702 175.7268 1.3196 -111.7681 9.4201 125.0367 68.7225 -170.0893 -54.4726 176.9757 57.7315 -62.4355 55.7371 -63.5071 176.3259 -59.905 -179.1492 60.6838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 138 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3626 LenP2D= 12921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.21D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00227 0.00368 0.00445 0.00656 0.00851 0.01476 0.01920 0.02155 0.03304 0.03762 0.04341 0.04803 0.05500 0.05551 0.05617 0.05687 0.06045 0.07031 0.07158 0.09034 0.09285 0.09388 0.09537 0.11779 0.12829 0.15771 0.15921 0.15978 0.16007 0.16038 0.16080 0.16110 0.19497 0.20707 0.22477 0.22612 0.23442 0.24735 0.25191 0.28748 0.29197 0.29868 0.32141 0.32222 0.32268 0.32306 0.32434 0.32744 0.32844 0.33197 0.33306 0.33372 0.33383 0.33607 0.33967 0.34094 0.34238 0.34363 0.35346 0.42574 0.51281 0.84616 RFO step: Lambda=-3.06225082D-08. 1 2 0.00047656 0.00000013 0.00000016 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A42 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 2.41254 2.79814 2.60898 2.77332 2.90674 2.08889 2.10571 2.91460 2.09594 2.08502 2.76697 2.63089 2.87023 2.07432 2.93208 2.09140 2.09460 2.09927 2.08915 2.08352 2.09050 2.08522 2.08975 2.04764 2.05352 2.12434 1.93360 1.89736 1.90109 1.93470 1.91509 1.88090 1.96135 1.91928 1.92875 1.87606 1.90072 1.87493 2.08100 2.08095 2.11985 2.10380 2.15388 2.02188 2.18370 2.00908 2.09040 1.96867 1.89983 1.91712 1.88814 1.91341 1.87403 1.95245 1.92651 1.91868 1.88750 1.88993 1.88709 1.93576 1.91798 1.93967 1.88754 1.88919 1.89228 -0.70946 -2.83947 1.39862 2.78385 0.65384 -1.39125 0.20698 -2.93204 2.98169 -0.15733 1.05866 -1.04395 -3.12418 -1.71486 2.46571 0.38548 0.88140 -1.20766 3.00852 2.98942 0.90036 -1.16665 -1.21836 2.97576 0.90876 2.64749 -0.58242 -1.52166 1.53161 0.50451 -2.72541 3.12927 0.07881 0.04343 -3.00702 0.13247 -3.01180 -3.06617 0.07274 -1.34740 0.74835 2.79564 1.85124 -2.33620 -0.28891 3.12366 1.03750 -1.05705 1.02120 -1.06496 3.12367 -1.01730 -3.10346 1.08517 -0.00009 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00007 -0.00001 0.00002 0.00007 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00015 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00005 0.00002 0.00001 0.00008 -0.00004 0.00000 -0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00004 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00004 -0.00005 -0.00047 -0.00051 -0.00052 0.00001 -0.00003 0.00053 0.00049 0.00016 0.00015 0.00018 -0.00033 -0.00034 -0.00031 -0.00001 -0.00007 -0.00006 0.00002 -0.00003 -0.00003 0.00002 -0.00003 -0.00003 0.00004 0.00002 0.00014 0.00013 0.00010 0.00008 -0.00002 0.00000 -0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00004 -0.00082 -0.00077 -0.00078 -0.00083 -0.00079 -0.00080 -0.00019 -0.00018 -0.00018 -0.00021 -0.00020 -0.00021 -0.00021 -0.00020 -0.00020 -0.00009 -0.00007 0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00004 0.00000 0.00000 0.00006 -0.00004 0.00004 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00010 0.00005 -0.00012 -0.00002 -0.00002 0.00007 -0.00001 0.00000 0.00000 -0.00006 0.00007 0.00002 -0.00008 0.00000 0.00005 -0.00001 -0.00005 0.00005 0.00003 0.00004 -0.00009 0.00003 -0.00003 -0.00001 0.00009 -0.00002 -0.00004 0.00004 -0.00006 -0.00001 0.00010 -0.00007 -0.00003 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00005 -0.00019 -0.00014 -0.00016 0.00036 0.00041 0.00039 -0.00016 0.00027 -0.00069 -0.00027 0.00025 0.00023 0.00030 0.00081 0.00080 0.00087 0.00031 0.00040 0.00029 0.00026 0.00035 0.00024 0.00024 0.00033 0.00022 0.00023 -0.00006 0.00023 -0.00006 0.00025 -0.00004 -0.00054 -0.00024 -0.00030 0.00000 0.00038 -0.00007 0.00013 -0.00031 0.00003 0.00013 0.00008 0.00028 0.00038 0.00033 -0.00003 -0.00003 -0.00008 -0.00010 -0.00009 -0.00014 -0.00007 -0.00006 -0.00012 -0.00017 -0.00008 0.00002 -0.00005 -0.00004 -0.00002 0.00001 0.00011 0.00000 0.00001 0.00013 -0.00006 0.00006 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00011 0.00019 -0.00010 0.00001 -0.00002 0.00005 0.00000 -0.00005 0.00001 -0.00005 0.00014 -0.00002 -0.00008 -0.00002 0.00003 0.00001 -0.00007 0.00005 0.00006 0.00005 -0.00013 0.00005 -0.00006 0.00001 0.00008 -0.00002 -0.00004 0.00008 -0.00009 -0.00002 0.00010 -0.00004 -0.00004 -0.00001 0.00003 -0.00004 -0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00005 -0.00019 -0.00018 -0.00021 -0.00011 -0.00010 -0.00014 -0.00015 0.00024 -0.00016 0.00022 0.00041 0.00038 0.00048 0.00048 0.00046 0.00056 0.00030 0.00034 0.00023 0.00028 0.00032 0.00021 0.00027 0.00030 0.00019 0.00027 -0.00003 0.00037 0.00006 0.00034 0.00004 -0.00056 -0.00024 -0.00033 -0.00002 0.00036 -0.00004 0.00012 -0.00027 -0.00079 -0.00064 -0.00070 -0.00056 -0.00041 -0.00047 -0.00023 -0.00020 -0.00026 -0.00031 -0.00029 -0.00035 -0.00028 -0.00026 -0.00032 2.41237 2.79806 2.60899 2.77326 2.90671 2.08887 2.10573 2.91470 2.09594 2.08503 2.76710 2.63083 2.87029 2.07433 2.93209 2.09140 2.09461 2.09928 2.08915 2.08352 2.09051 2.08522 2.08975 2.04753 2.05371 2.12424 1.93360 1.89734 1.90114 1.93470 1.91504 1.88091 1.96130 1.91943 1.92873 1.87598 1.90070 1.87496 2.08101 2.08088 2.11990 2.10386 2.15393 2.02175 2.18375 2.00902 2.09041 1.96875 1.89981 1.91709 1.88822 1.91331 1.87401 1.95255 1.92647 1.91863 1.88749 1.88996 1.88705 1.93574 1.91801 1.93965 1.88752 1.88918 1.89233 -0.70965 -2.83965 1.39841 2.78374 0.65374 -1.39139 0.20684 -2.93180 2.98153 -0.15711 1.05907 -1.04356 -3.12370 -1.71438 2.46617 0.38604 0.88171 -1.20733 3.00875 2.98971 0.90067 -1.16644 -1.21809 2.97606 0.90895 2.64776 -0.58246 -1.52129 1.53168 0.50485 -2.72537 3.12871 0.07857 0.04310 -3.00704 0.13283 -3.01185 -3.06604 0.07247 -1.34819 0.74771 2.79494 1.85068 -2.33661 -0.28938 3.12343 1.03730 -1.05731 1.02089 -1.06525 3.12333 -1.01759 -3.10372 1.08485 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000012 0.001935 0.000477 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.764704e-08 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 1 2 2 2 3 3 3 4 4 4 5 5 5 7 8 8 8 9 9 9 10 10 10 6 3 7 9 4 11 12 6 13 14 6 7 8 15 10 16 17 18 19 20 21 22 23 1.2767 1.4807 1.3806 1.4676 1.5382 1.1054 1.1143 1.5423 1.1091 1.1033 1.4642 1.3922 1.5189 1.0977 1.5516 1.1067 1.1084 1.1109 1.1055 1.1026 1.1062 1.1035 1.1058 -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 = 0.0|-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 A42 3 3 7 2 2 2 4 4 11 3 3 3 6 6 13 6 6 7 1 1 4 2 2 5 5 5 5 10 10 16 2 2 2 18 18 19 8 8 8 21 21 22 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 9 9 4 11 12 11 12 12 6 13 14 13 14 14 7 8 8 4 5 5 5 15 15 10 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 117.321 117.6578 121.7158 110.7869 108.7108 108.9242 110.8503 109.7264 107.7676 112.3769 109.9668 110.5094 107.4902 108.9032 107.4258 119.2323 119.2295 121.4586 120.539 123.4082 115.8452 125.1169 115.1119 119.771 112.7963 108.8524 109.8431 108.1824 109.63 107.3737 111.8673 110.3811 109.9322 108.1457 108.2848 108.1221 110.911 109.8924 111.1347 108.1481 108.2428 108.4198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 9 9 9 3 3 9 9 3 3 3 7 7 7 2 2 2 11 11 11 12 12 12 3 3 13 13 14 14 7 7 8 8 6 6 8 8 6 6 6 7 7 7 5 5 5 16 16 16 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 3 3 3 3 3 3 7 7 7 7 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 4 11 12 4 11 12 5 15 5 15 18 19 20 18 19 20 6 13 14 6 13 14 6 13 14 1 5 1 5 1 5 1 4 1 4 2 15 2 15 10 16 17 10 16 17 21 22 23 21 22 23 21 22 -40.6489 -162.6896 80.1352 159.5029 37.4622 -79.713 11.8593 -167.9934 170.8382 -9.0145 60.6569 -59.8137 -179.0022 -98.2545 141.2749 22.0864 50.5007 -69.194 172.3756 171.2812 51.5866 -66.8439 -69.8067 170.4987 52.0682 151.6902 -33.3703 -87.1844 87.7551 28.9062 -156.1543 179.2938 4.5155 2.4886 -172.2897 7.59 -172.5636 -175.6785 4.1679 -77.2004 42.8774 160.1784 106.068 -133.8542 -16.5532 178.9724 59.4445 -60.5644 58.5102 -61.0178 178.9733 -58.2873 -177.8152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0917 AuxInfo=1/0/N:10,9,8,4,3,7,5,6,2,1/CRV:6.3,7.3,8.3,10.1/rA:23O1NCCC3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s3;;s1s4s5;s2s5;s5;s2;s8;s3;s3;s4;s4;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.109463 0.000000 3.611111 1.496162 0.000000 2.376733 2.482592 1.528170 0.000000 2.381232 2.434191 2.864557 2.534395 0.000000 1.214376 2.898163 2.542829 1.524737 1.472524 0.000000 3.587427 1.406994 2.466816 2.850162 1.358722 2.468213 0.000000 2.873586 3.811647 4.360324 3.902021 1.502401 2.540472 2.496477 0.000000 5.519809 1.486007 2.492634 3.829542 3.713768 4.323777 2.454942 4.931926 0.000000 3.820789 4.477343 5.054319 4.881203 2.517262 3.562204 3.153101 1.529216 5.296826 0.000000 4.496868 2.123817 1.112864 2.174914 3.893204 3.493071 3.371826 5.395464 2.699710 6.143862 0.000000 3.821384 2.164391 1.114070 2.177747 3.231324 2.905599 2.907749 4.624228 2.787847 5.012954 1.793011 0.000000 2.875959 2.827370 2.183337 1.111755 3.000722 2.138781 3.251899 4.274204 4.174797 5.476191 2.456979 3.097838 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13243 0.85925 0.97145 0.83752 1.19041 1.24132 0.97915 0.29198 0.34224 0.34868 1.15930 0.83099 0.82936 0.72705 0.95047 0.93180 1.15322 0.07436 0.06486 0.37441 1.17435 0.81424 0.73370 0.63352 0.93311 0.78039 0.91136 0.17206 0.04893 0.18850 1.17423 0.81412 0.72466 0.64515 0.87230 0.90320 0.91913 0.06807 0.17050 0.21105 1.17427 0.81402 0.74472 0.38000 0.91014 0.89366 0.83000 -0.15737 -0.10771 0.23748 1.17452 0.81381 0.78754 0.31729 0.88958 0.91829 0.70185 0.08045 0.10199 0.17231 1.17442 0.81398 0.76071 0.50908 0.86077 0.94850 0.77626 0.00838 0.16936 0.23423 1.17422 0.81424 0.71828 0.68376 0.88352 0.91685 0.88687 0.15024 0.17136 0.12900 1.17427 0.81435 0.73558 0.69351 0.86293 0.88356 0.93847 0.14709 0.16601 0.20518 1.17425 0.81435 0.72944 0.66498 0.92002 0.90450 0.89017 0.21745 0.20541 0.17343 0.51258 0.26360 0.51093 0.26781 0.50598 0.25391 0.50633 0.25918 0.51589 0.24466 0.50546 0.24358 0.51320 0.28501 0.51329 0.26170 0.51249 0.25491 0.51214 0.25537 0.51579 0.26604 0.51320 0.25439 0.51818 0.27576 4.3058 2.8207 -0.4576 5.1678 -58.8737 -62.0368 -61.6100 -5.2192 -2.3470 0.1591 1.9664 -1.1966 -0.7699 -5.2192 -2.3470 0.1591 19.3041 10.0877 -1.4187 21.1649 11.8469 -1.6202 -2.2252 -5.0745 3.2183 -0.8341 -1212.5286 -759.2850 -150.6859 12.4092 -1.0307 2.1943 29.7537 1.8428 21.1469 -349.2537 -242.7277 -147.9106 7.1468 0.4625 8.6854 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:10,9,8,4,3,7,5,6,2,1/CRV:6.3,7.3,8.3,10.1/rA:23O1NCCC3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s3;;s1s4s5;s2s5;s5;s2;s8;s3;s3;s4;s4;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.185360 0.000000 3.700759 1.480712 0.000000 2.451471 2.484980 1.538182 0.000000 2.415009 2.460832 2.877672 2.547884 0.000000 1.276661 2.909596 2.559520 1.542339 1.464215 0.000000 3.647826 1.380612 2.444413 2.823643 1.392208 2.464380 0.000000 2.920850 3.840156 4.384013 3.951501 1.518862 2.573482 2.540137 0.000000 5.648587 1.467575 2.522639 3.819948 3.792448 4.374197 2.488009 5.013533 0.000000 3.356039 4.720677 5.066003 4.723261 2.557454 3.302465 3.535511 1.551590 5.829217 0.000000 4.586588 2.112941 1.105391 2.190492 3.913074 3.515382 3.338962 5.429613 2.637867 6.168948 0.000000 3.894631 2.122351 1.114294 2.182818 3.194087 2.891148 2.881318 4.580067 2.945942 4.920550 1.793121 0.000000 2.930241 2.818382 2.182040 1.109124 3.011055 2.153418 3.182194 4.336926 4.045590 5.365090 2.480604 3.098669 0.000000 2.604595 3.438585 2.184629 1.103345 3.432819 2.167671 3.846291 4.723812 4.674618 5.271762 2.582531 2.475767 1.783390 0.000000 4.558883 2.096974 3.414301 3.910197 2.158881 3.462595 1.097685 2.752539 2.636130 3.733974 4.202303 3.787526 4.172043 4.942885 0.000000 2.701798 4.532486 4.931193 4.175380 2.148980 2.735681 3.317623 1.106722 5.794459 2.168855 5.926076 5.244406 4.382437 4.867426 3.611695 0.000000 3.970207 4.024574 4.888889 4.677878 2.162975 3.469716 2.645154 1.108416 4.963732 2.188959 5.876893 5.152639 4.947594 5.568578 2.400701 1.784943 0.000000 6.087022 2.145294 2.838276 4.304579 4.309986 4.851478 3.096284 5.490187 1.110886 6.043021 2.935130 2.845299 4.742891 5.005335 3.231944 6.374217 5.489646 0.000000 6.164212 2.122747 2.806857 4.057853 4.542523 4.906153 3.316685 5.848696 1.105530 6.770935 2.482498 3.409920 4.068565 4.836535 3.546584 6.516371 5.828802 1.794777 0.000000 6.131575 2.114861 3.452194 4.573985 3.999327 4.871918 2.607429 4.975618 1.102553 5.862527 3.675629 3.887838 4.707518 5.528501 2.289134 5.781566 4.682474 1.793945 1.787760 0.000000 4.160644 5.724096 6.147441 5.747914 3.513940 4.274189 4.464515 2.203737 6.782053 1.106244 7.246636 6.025411 6.314924 6.289769 4.496734 2.508096 2.529901 7.015301 7.737382 6.702478 0.000000 2.775104 4.973376 4.991793 4.459119 2.808554 3.037749 3.969036 2.188640 6.201657 1.103453 6.083097 4.754082 5.190320 4.791922 4.420010 2.507727 3.101423 6.368955 7.078847 6.414585 1.789360 0.000000 4.030455 4.531980 4.961129 4.948346 2.837345 3.726691 3.446114 2.206276 5.448401 1.105850 6.048396 4.652156 5.699203 5.512789 3.521110 3.099725 2.558018 5.489105 6.470101 5.462605 1.792373 1.792109 0.000000 2.0089689 0.9815588 0.7162696 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= 124 124 124 124 124 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3619 LenP2D= 12864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.36D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -441.775024264087 -441.753076793287 0.021947470801 -441.911095716057 -0.158018922770 -441.927183417119 -0.016087701063 -442.013384206060 -0.086200788941 -442.014781152219 -0.001396946159 -442.016114843156 -0.001333690937 -442.016181480975 -0.000066637819 -442.016185176117 -0.000003695142 -442.016186373522 -0.000001197405 -442.016255132354 -0.000068758832 -442.016255235032 -0.000000102678 -442.016255231636 0.000000003396 -442.016255237149 -0.000000005513 -442.016255238716 -0.000000001567 -442.016255238781 -0.000000000065 -442.016255238796 -0.000000000014 -442.016255238786 0.000000000009 -442.016255239 18 4.401345068977e+02 -2.105756075188e+03 6.854194913411e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.69404207e+00 1.10975683e+00 -1.80022063e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.070114898 -0.047476551 -0.007270020 0.002220897 0.010393129 -0.018646127 0.006840850 0.001024276 0.009000148 0.008165435 -0.008721185 0.002929108 -0.019587807 -0.013017066 0.000198151 0.062621723 0.041338838 0.005114755 0.025587674 -0.002106009 0.008650878 -0.010320224 -0.001895239 0.007671496 0.003026251 -0.002344085 0.011498390 -0.006338972 0.001190573 -0.003798611 -0.003109640 0.002736537 -0.001382664 -0.001418790 0.003609950 -0.000052679 0.000569773 0.003009786 -0.000662512 -0.001705456 0.002793828 -0.000510798 0.002132036 -0.000541141 -0.000138137 0.005616323 0.002765475 -0.002135348 -0.000142962 0.001899681 -0.000457978 -0.001776721 -0.000417126 -0.005839699 0.000174730 -0.000839939 -0.000499452 -0.001627296 0.000333484 0.000206611 -0.006465583 0.003364098 0.000704481 0.000462116 -0.003344640 -0.003898443 0.005190543 0.006243328 -0.000681551 0.070114898 0.015023895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -442.027717674584 -442.027726111658 -0.000008437074 -442.027725651862 0.000000459797 -442.027726150581 -0.000000498719 -442.027726162211 -0.000000011630 -442.027726163861 -0.000000001650 -442.027726164046 -0.000000000185 -442.027726164047 -0.000000000001 -442.027726164052 -0.000000000005 -442.027726164 9 4.397859779391e+02 -2.097641460092e+03 6.816130389791e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 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 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 -18.719562 -14.042944 -9.958559 -9.948152 -9.947202 -9.946731 -9.901243 -9.891604 -9.885178 -9.866271 -0.911248 -0.887802 -0.729372 -0.711653 -0.667522 -0.634574 -0.587871 -0.546366 -0.528451 -0.465019 -0.458349 -0.440352 -0.411734 -0.398705 -0.381984 -0.376670 -0.367345 -0.357947 -0.347148 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13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13253 0.85918 0.97294 0.86885 1.13866 1.24120 0.98583 0.30254 0.37808 0.37142 1.15914 0.83119 0.82086 0.67170 0.95968 0.97514 1.14831 0.05506 0.10506 0.34823 1.17434 0.81426 0.73402 0.63213 0.93854 0.79011 0.90222 0.16355 0.06579 0.17826 1.17425 0.81414 0.72412 0.65121 0.86374 0.90042 0.92143 0.06571 0.16212 0.21227 1.17430 0.81407 0.74333 0.38375 0.89268 0.88382 0.83895 -0.15429 -0.10602 0.23197 1.17460 0.81386 0.78397 0.34777 0.86766 0.90443 0.69915 0.06626 0.09025 0.18841 1.17444 0.81402 0.76311 0.50195 0.86649 0.92679 0.78239 0.04852 0.18255 0.23258 1.17427 0.81424 0.72135 0.68454 0.87294 0.91059 0.88397 0.12063 0.17420 0.14125 1.17426 0.81440 0.73609 0.69340 0.83648 0.89611 0.95458 0.11766 0.17227 0.21086 1.17428 0.81437 0.72713 0.67889 0.89817 0.92782 0.87005 0.19478 0.24676 0.15556 0.51489 0.26381 0.51038 0.25827 0.50702 0.25683 0.50724 0.25660 0.51688 0.24667 0.51008 0.26087 0.51485 0.30192 0.50975 0.26257 0.51150 0.25246 0.51154 0.26016 0.51182 0.27893 0.50903 0.23683 0.51155 0.28559 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 O N C C C C C C C C H H H H H H H H H H H H H -0.251226 -0.074383 -0.393217 -0.489411 0.297436 0.063632 -0.292848 -0.497976 -0.606125 -0.687822 0.221305 0.231356 0.236143 0.236152 0.236448 0.229044 0.183230 0.227671 0.236041 0.228302 0.209253 0.254139 0.202856 0.00000 2.16262127e+00 1.17514388e+00 -4.02012419e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4968 2.9869 -0.1022 6.2568 -58.3088 -61.7006 -61.3966 -4.7042 -1.5793 1.2591 2.1599 -1.2319 -0.9279 -4.7042 -1.5793 1.2591 30.6026 2.3280 2.3858 20.8842 13.0270 2.8429 0.2501 -6.4221 4.9723 0.6803 -1335.9348 -667.4792 -167.5014 0.7122 -17.2884 -7.7391 -0.8479 -18.4559 -14.3266 -354.1707 -262.3183 -133.2243 -0.8048 -4.1458 6.3376 0 -442.0277262 2.09E-9 2.674E-5 1.6058206,-0.9159195,-0.6899011,-3.4974589,-1.1741595,0.9360908 C01 [X(C8H13N1O1)] 2.1626213 1.1751439 -0.0402012 @ 0.000079399 0.000047734 0.000027411 0.000045767 -0.000010921 -0.000017208 -0.000024913 0.000021903 0.000012494 0.000050840 -0.000006009 0.000011274 0.000052291 0.000051324 0.000005251 -0.000116879 -0.000078857 -0.000058571 -0.000015782 -0.000038411 0.000023556 -0.000024028 -0.000018339 -0.000003071 -0.000025175 0.000005384 0.000000696 -0.000001397 0.000003128 -0.000010310 -0.000005632 0.000003925 -0.000004795 -0.000004922 0.000001616 -0.000008251 -0.000006938 -0.000000126 -0.000001264 -0.000001470 0.000002394 -0.000008342 0.000004119 0.000003902 -0.000005133 0.000002781 -0.000001659 0.000009298 0.000000004 -0.000000689 0.000001522 0.000002236 0.000003531 -0.000002149 0.000000983 -0.000000006 -0.000000945 -0.000002632 -0.000002151 0.000002151 -0.000004569 0.000001953 0.000008791 -0.000001557 0.000003391 0.000008819 -0.000002526 0.000006982 0.000008774 126.0917 AuxInfo=1/0/N:10,9,8,4,3,7,5,6,2,1/CRV:6.3,7.3,8.3,10.1/rA:23O1NCCC3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s3;;s1s4s5;s2s5;s5;s2;s8;s3;s3;s4;s4;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000272123 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:10,9,8,4,3,7,5,6,2,1/CRV:6.3,7.3,8.3,10.1/rA:23O1NCCC3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s3;;s1s4s5;s2s5;s5;s2;s8;s3;s3;s4;s4;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5159.inp" -scrdir="/scratch/" chk=000272123-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 000272123 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 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 (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| 0.000124 0.000033 0.019621 0.007266 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.058223e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 534.2147074443 126 292 126 38 38 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 23 23 23 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 0 126.0917 AuxInfo=1/0/N:10,9,8,4,3,7,5,6,2,1/CRV:6.3,7.3,8.3,10.1/rA:23O1NCCC3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s3;;s1s4s5;s2s5;s5;s2;s8;s3;s3;s4;s4;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.185360 0.000000 3.700759 1.480713 0.000000 2.451471 2.484980 1.538182 0.000000 2.415009 2.460832 2.877673 2.547885 0.000000 1.276660 2.909596 2.559520 1.542339 1.464216 0.000000 3.647826 1.380613 2.444413 2.823644 1.392207 2.464381 0.000000 2.920850 3.840157 4.384013 3.951501 1.518861 2.573482 2.540137 0.000000 5.648586 1.467575 2.522639 3.819948 3.792448 4.374197 2.488009 5.013532 0.000000 3.356040 4.720677 5.066003 4.723261 2.557454 3.302465 3.535511 1.551589 5.829217 0.000000 4.586588 2.112941 1.105391 2.190492 3.913075 3.515382 3.338962 5.429613 2.637867 6.168948 0.000000 3.894630 2.122351 1.114294 2.182818 3.194088 2.891148 2.881318 4.580066 2.945943 4.920550 1.793121 0.000000 2.930241 2.818382 2.182040 1.109125 3.011056 2.153418 3.182195 4.336926 4.045589 5.365090 2.480604 3.098669 0.000000 2.604594 3.438585 2.184629 1.103344 3.432820 2.167670 3.846291 4.723812 4.674618 5.271762 2.582531 2.475767 1.783390 0.000000 4.558883 2.096974 3.414301 3.910197 2.158881 3.462596 1.097684 2.752539 2.636129 3.733974 4.202303 3.787526 4.172043 4.942884 0.000000 2.701798 4.532487 4.931194 4.175381 2.148980 2.735681 3.317624 1.106724 5.794459 2.168855 5.926077 5.244406 4.382438 4.867426 3.611695 0.000000 3.970207 4.024574 4.888889 4.677878 2.162974 3.469716 2.645153 1.108416 4.963732 2.188958 5.876893 5.152638 4.947594 5.568577 2.400701 1.784943 0.000000 6.087022 2.145294 2.838276 4.304579 4.309986 4.851478 3.096285 5.490187 1.110886 6.043021 2.935130 2.845299 4.742891 5.005335 3.231944 6.374218 5.489646 0.000000 6.164212 2.122746 2.806857 4.057853 4.542524 4.906154 3.316686 5.848696 1.105531 6.770935 2.482498 3.409920 4.068565 4.836535 3.546584 6.516372 5.828802 1.794776 0.000000 6.131574 2.114861 3.452195 4.573985 3.999327 4.871918 2.607430 4.975618 1.102554 5.862527 3.675629 3.887838 4.707518 5.528501 2.289133 5.781566 4.682474 1.793945 1.787760 0.000000 4.160644 5.724096 6.147441 5.747914 3.513939 4.274189 4.464514 2.203737 6.782052 1.106243 7.246636 6.025410 6.314924 6.289767 4.496734 2.508095 2.529901 7.015300 7.737382 6.702477 0.000000 2.775105 4.973376 4.991793 4.459119 2.808554 3.037749 3.969035 2.188640 6.201657 1.103453 6.083097 4.754082 5.190320 4.791921 4.420010 2.507728 3.101423 6.368955 7.078847 6.414585 1.789360 0.000000 4.030456 4.531981 4.961129 4.948347 2.837345 3.726692 3.446114 2.206277 5.448400 1.105850 6.048397 4.652156 5.699204 5.512789 3.521111 3.099726 2.558018 5.489105 6.470101 5.462605 1.792372 1.792109 0.000000 C8H13NO 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 0 126.0917 AuxInfo=1/0/N:10,9,8,4,3,7,5,6,2,1/CRV:6.3,7.3,8.3,10.1/rA:23O1NCCC3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s3;;s1s4s5;s2s5;s5;s2;s8;s3;s3;s4;s4;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.0089685 0.9815589 0.7162696 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= 3741 NPrTT= 18777 LenC2= 3619 LenP2D= 12864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.36D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -441.779045300086 -441.850579132560 -0.071533832474 -441.871732361951 -0.021153229391 -441.596307936954 0.275424424997 -442.011552298486 -0.415244361532 -442.026606230913 -0.015053932428 -442.027624524176 -0.001018293263 -442.027697060596 -0.000072536419 -442.027708612694 -0.000011552099 -442.027709718581 -0.000001105887 -442.027715180461 -0.000005461879 -442.027715262393 -0.000000081933 -442.027715238057 0.000000024336 -442.027715297955 -0.000000059898 -442.027715319569 -0.000000021614 -442.027715319985 -0.000000000416 -442.027715320006 -0.000000000021 -442.027715320010 -0.000000000004 -442.027715320 18 4.397860408296e+02 -2.097641604031e+03 6.816131404372e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 939524096 MDV= 907444148 LenX= 907444148 LenY= 907427831 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= 8001 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33089100. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.64D-15 1.39D-09 XBig12= 3.58D+02 1.56D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.64D-15 1.39D-09 XBig12= 1.75D+02 1.76D+00. 69 vectors produced by pass 2 Test12= 4.64D-15 1.39D-09 XBig12= 3.74D-01 6.91D-02. 69 vectors produced by pass 3 Test12= 4.64D-15 1.39D-09 XBig12= 1.70D-04 1.30D-03. 33 vectors produced by pass 4 Test12= 4.64D-15 1.39D-09 XBig12= 1.10D-08 1.17D-05. 3 vectors produced by pass 5 Test12= 4.64D-15 1.39D-09 XBig12= 4.48D-13 7.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.67D-15 Solved reduced A of dimension 312 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.625 -10.269 98.592 2.881 2.307 66.731 263.625 -68.418 190.059 4.107 7.658 106.065 (Enter /mnt/data/applications/G09/g09/l716.exe) PT713.300S 2018-03-15T00:55:08.000+01:00 -18.71956 -14.04294 -9.95856 -9.94815 -9.94720 -9.94673 -9.90124 -9.89160 -9.88518 -9.86627 -0.91125 -0.88780 -0.72937 -0.71165 -0.66752 -0.63457 -0.58787 -0.54636 -0.52845 -0.46502 -0.45835 -0.44035 -0.41173 -0.39870 -0.38198 -0.37667 -0.36734 -0.35795 -0.34715 -0.33688 -0.32550 -0.31083 -0.29265 -0.28698 -0.27921 -0.26880 -0.17361 -0.17096 -0.06434 0.03695 0.05683 0.07568 0.08916 0.11114 0.11360 0.12143 0.12956 0.13997 0.14467 0.15844 0.16583 0.17346 0.17621 0.18270 0.18581 0.19557 0.19800 0.20237 0.21517 0.21869 0.22846 0.25804 0.27210 0.28102 0.28394 0.29382 0.30915 0.31405 0.31969 0.32830 0.33373 0.35978 0.37836 0.38648 0.40776 0.41148 0.43530 0.44142 0.46204 0.48301 0.50118 0.52774 0.54310 0.55274 0.56862 0.59702 0.64548 0.68447 0.73371 0.77155 0.80665 0.81476 0.85267 0.87620 0.88503 0.93139 0.93512 0.96742 0.98662 1.01733 1.03695 1.05474 1.07489 1.08816 1.10660 1.11185 1.12919 1.13773 1.14922 1.17220 1.20255 1.26820 1.34065 1.36093 1.49895 1.70819 22.36691 22.51347 22.55639 22.59395 22.60140 22.65297 22.67087 22.72996 31.48918 41.58308 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 O N C C C C C C C C H H H H H H H H H H H H H -0.251223 -0.074395 -0.393266 -0.489452 0.297458 0.063638 -0.292792 -0.497986 -0.606122 -0.687824 0.221316 0.231382 0.236153 0.236157 0.236442 0.229035 0.183233 0.227665 0.236040 0.228292 0.209252 0.254143 0.202852 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.251223 -0.074395 0.059432 -0.017142 0.297458 0.063638 -0.056350 -0.085718 0.085875 -0.021577 0.00000 2.16903467e+00 -1.15499106e+00 1.44114697e-01 1.29625132e+02 -1.02693060e+01 9.85915295e+01 2.88148280e+00 2.30653802e+00 6.67308606e+01 -10.2728 -0.0006 -0.0003 0.0003 7.9942 9.4285 64.2000 81.1432 105.4086 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 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 64.1726 81.1149 105.3981 144.6178 169.8889 205.1300 234.7635 287.6424 325.7317 377.5006 393.4970 426.9027 468.5676 512.0584 616.4586 672.8773 734.4385 774.7429 807.5577 874.5021 907.8404 965.0447 1001.8392 1043.9807 1057.5579 1068.4512 1087.3043 1110.5451 1113.2668 1162.4684 1206.7708 1217.7087 1257.6564 1292.1202 1318.8442 1324.3583 1342.3206 1379.2025 1388.7327 1410.3107 1438.1696 1441.0381 1456.6184 1462.4472 1469.6853 1471.7929 1489.6245 1495.9492 1561.1126 1626.0849 2920.9850 2943.4026 2975.9971 2979.4344 2985.3381 3032.7654 3034.9631 3040.3623 3070.1225 3079.5960 3094.1278 3095.8307 3114.9256 2.4471 3.6387 1.6041 1.9588 2.0098 1.2735 2.4835 1.7326 3.2105 3.4074 3.1728 3.7634 4.2379 3.0032 2.9409 3.7841 2.2632 1.9130 1.8577 2.4194 1.4203 2.0543 2.2802 1.9941 2.4388 1.7582 1.6604 1.6315 1.5264 1.7084 1.5963 1.5450 1.2438 1.7421 1.3755 1.5443 1.7295 1.2709 1.6874 2.7872 1.1162 1.2287 1.0976 1.0564 1.0985 1.0530 1.0573 1.1406 8.9546 5.3626 1.0686 1.0443 1.0442 1.0513 1.0650 1.0915 1.1004 1.0925 1.1000 1.0961 1.1003 1.0989 1.0917 0.0059 0.0141 0.0105 0.0241 0.0342 0.0316 0.0806 0.0845 0.2007 0.2861 0.2895 0.4041 0.5482 0.4640 0.6585 1.0095 0.7193 0.6765 0.7138 1.0902 0.6897 1.1272 1.3484 1.2805 1.6070 1.1826 1.1565 1.1855 1.1146 1.3602 1.3697 1.3498 1.1592 1.7137 1.4096 1.5959 1.8361 1.4243 1.9173 3.2662 1.3602 1.5033 1.3721 1.3311 1.3980 1.3439 1.3823 1.5039 12.8578 8.3543 5.3719 5.3306 5.4486 5.4986 5.5921 5.9149 5.9720 5.9502 6.1087 6.1247 6.2061 6.2053 6.2410 1.2502 2.5480 4.6293 0.2564 3.5958 1.7246 5.3904 1.5662 2.8707 1.0274 13.5368 9.6458 6.9110 1.2483 1.1338 6.3100 3.1978 1.2608 6.4228 19.0513 9.9101 13.0849 7.5513 7.1069 1.7039 27.1265 17.0655 41.6784 7.9449 1.5669 59.3890 11.2444 2.5828 49.9766 7.9072 43.4788 46.1007 13.9357 50.4376 48.7728 7.7381 4.9838 9.5002 19.8704 3.1290 14.4897 15.7182 21.8965 280.8640 232.6652 49.8162 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