Gaussian 09 GINC-KIMIK2072 CBGUSER 000260033 EM64L-G09RevD.01 20-Feb-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:8,9,6,4,5,7,3,10,2,1/E:(1,2)(4,5)/CRV:8.3,10.1/rA:21O1NCCCCCCCC3HHHHHHHHHHH/rB:;;s3;s3s4;;s3s6;s4s6;s5s6;s1s2s7;s3;s4;s5;s6;s7;s8;s8;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1820.inp" -scrdir="/scratch/" chk=000260033.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 000260033 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 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 0 2 0 0 0 0 0 0 0 0 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 (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 3 4 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 20 21 4 5 7 11 5 8 12 9 13 7 8 9 14 10 15 16 17 18 19 1.2191 1.3989 1.0086 1.0014 1.5383 1.5395 1.5447 1.0789 1.5406 1.5384 1.0766 1.5377 1.0769 1.5717 1.5657 1.5634 1.088 1.5149 1.1132 1.0976 1.0981 1.0979 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 10 10 20 4 4 5 5 7 3 3 5 5 8 3 3 4 4 9 7 7 7 8 8 9 3 3 3 6 6 10 4 4 4 6 6 16 5 5 5 6 6 18 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 20 21 21 7 11 7 11 11 8 12 8 12 12 9 13 9 13 13 8 9 14 9 14 14 6 10 15 10 15 15 6 16 17 16 17 17 6 18 19 18 19 19 2 7 7 119.3168 123.6147 116.419 106.4165 125.5151 107.0538 124.4288 119.113 106.7089 124.2485 106.5629 124.3869 120.0791 106.7993 124.035 106.7784 124.427 120.034 100.7891 102.0271 116.8232 101.489 116.1881 116.9221 96.9649 111.9178 111.0705 117.3326 111.4928 107.7805 97.4008 112.8922 112.6743 113.2676 112.7836 107.7283 97.3592 112.739 112.5895 112.9247 113.3531 107.7718 118.7505 124.2356 116.9065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 20 20 21 21 7 7 11 11 7 7 11 11 4 4 4 5 5 5 11 11 11 8 8 12 12 3 3 3 5 5 5 12 12 12 3 3 3 4 4 4 13 13 13 8 8 8 9 9 9 14 14 14 7 7 7 9 9 9 14 14 14 7 7 7 8 8 8 14 14 14 3 3 6 6 15 15 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 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87.6084 -88.5658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17263 LenC2= 3335 LenP2D= 12360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.31D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00573 0.00797 0.01218 0.01305 0.01443 0.01577 0.01587 0.01630 0.01712 0.03332 0.03543 0.03685 0.03839 0.04324 0.05256 0.05508 0.05608 0.05754 0.05781 0.05874 0.05918 0.06648 0.07116 0.07880 0.08454 0.08506 0.09835 0.11208 0.14571 0.14709 0.15666 0.16147 0.19361 0.19826 0.23591 0.24226 0.24441 0.24681 0.25964 0.26383 0.27672 0.28021 0.28042 0.31114 0.32285 0.33852 0.33887 0.33905 0.33950 0.34944 0.36122 0.36324 0.36395 0.44755 0.46019 0.48351 0.85451 RFO step: Lambda=-2.71450952D-06. 1 2 3 0.00146957 0.00000133 0.00000000 0.00000349 0.00000330 0.00000330 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 A43 A44 A45 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.39467 2.62251 1.92786 1.92360 2.91947 2.92137 2.90885 2.05805 2.92694 2.90935 2.06193 2.90737 2.06110 2.96986 2.95367 2.95189 2.08234 2.90263 2.09744 2.08974 2.08913 2.08896 2.08808 2.06564 2.13061 2.08667 1.85755 2.16487 1.86271 2.13981 2.11777 1.86053 2.13627 1.85738 2.13789 2.13938 1.86538 2.12660 1.86257 2.13869 2.13934 1.76422 1.78053 2.04864 1.77818 2.01097 2.03810 1.69434 1.97663 1.93497 2.06113 1.92590 1.86743 1.69800 1.97030 1.97015 1.96244 1.95902 1.89928 1.69533 1.97134 1.96602 1.95574 1.96850 1.90176 2.11744 2.14174 2.02297 -0.00140 3.09245 3.11517 -0.07416 0.00849 -2.58716 2.60203 0.00638 0.00355 2.59184 -2.55874 0.02955 -0.56132 -2.73844 1.44544 0.53905 -1.63807 2.54580 3.11025 0.93313 -1.16618 -0.00269 -2.60572 2.59020 -0.01284 0.55189 -1.51013 2.60994 -0.54455 -2.60658 1.51350 -3.13685 1.08431 -1.07880 -0.54824 -2.60151 1.51769 0.54885 -1.50441 2.61478 -3.13155 1.09837 -1.06562 0.92489 3.03930 -1.08912 -0.90501 1.20941 -2.91901 3.12723 -1.04154 1.11323 -0.91976 1.14835 -2.98645 0.91200 2.98012 -1.15469 3.13628 -1.07879 1.06959 0.90679 2.97221 -1.15722 -0.91216 1.15326 -2.97617 -3.11884 -1.05341 1.10034 -0.56520 2.62487 -2.52732 0.66275 1.57212 -1.52100 -0.00088 0.00036 -0.00014 -0.00007 0.00003 0.00014 -0.00014 -0.00007 0.00005 -0.00014 -0.00009 -0.00019 -0.00008 0.00014 -0.00001 0.00018 -0.00015 -0.00022 0.00000 -0.00003 -0.00002 -0.00006 -0.00004 0.00001 0.00019 -0.00020 -0.00001 -0.00009 0.00007 -0.00011 0.00010 0.00004 -0.00014 0.00004 -0.00015 0.00012 0.00003 -0.00011 0.00001 -0.00010 0.00012 -0.00004 0.00004 -0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00000 0.00005 -0.00004 0.00004 0.00000 -0.00002 0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00001 0.00003 0.00001 -0.00004 -0.00007 -0.00003 0.00010 0.00001 0.00003 -0.00001 0.00001 0.00004 -0.00003 0.00008 0.00001 0.00004 0.00013 -0.00008 0.00001 -0.00006 0.00002 -0.00001 -0.00006 0.00002 -0.00002 -0.00002 0.00005 0.00002 0.00000 -0.00009 0.00008 -0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00004 -0.00001 0.00000 -0.00003 0.00001 0.00006 0.00001 0.00001 0.00008 0.00003 0.00004 0.00005 -0.00001 0.00000 -0.00003 0.00000 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00004 -0.00002 -0.00005 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00004 -0.00005 0.00005 0.00003 0.00002 0.00001 -0.00012 0.00003 -0.00015 -0.00008 0.00001 0.00002 -0.00010 -0.00008 0.00000 -0.00006 -0.00012 -0.00002 -0.00011 0.00000 0.00006 -0.00002 -0.00009 -0.00031 0.00005 -0.00008 -0.00007 -0.00007 -0.00007 0.00001 0.00012 -0.00013 0.00008 -0.00009 -0.00012 -0.00005 0.00011 0.00000 -0.00010 -0.00001 -0.00009 0.00011 0.00003 -0.00011 -0.00002 -0.00011 0.00013 0.00008 -0.00014 0.00000 -0.00007 0.00014 -0.00004 0.00007 -0.00009 0.00014 -0.00027 0.00006 0.00011 0.00003 0.00003 0.00001 0.00001 0.00003 -0.00009 0.00003 0.00008 0.00002 0.00003 -0.00008 -0.00007 0.00010 -0.00004 -0.00002 0.00060 -0.00004 0.00056 -0.00008 -0.00018 -0.00025 0.00004 -0.00003 -0.00020 -0.00007 -0.00013 0.00000 0.00025 0.00057 0.00039 0.00024 0.00056 0.00038 0.00011 0.00043 0.00025 -0.00003 -0.00009 0.00004 -0.00002 0.00001 -0.00003 0.00007 0.00000 -0.00003 0.00006 0.00001 -0.00003 0.00006 0.00007 -0.00001 0.00000 0.00007 -0.00001 0.00000 0.00003 -0.00005 -0.00003 -0.00026 -0.00045 -0.00047 -0.00017 -0.00036 -0.00038 -0.00001 -0.00020 -0.00022 0.00015 0.00020 0.00011 0.00001 0.00006 -0.00003 0.00000 0.00005 -0.00004 0.00000 0.00012 0.00000 -0.00003 0.00009 -0.00003 -0.00013 -0.00001 -0.00014 -0.00071 -0.00007 -0.00055 0.00009 -0.00052 0.00013 -0.00086 0.00079 -0.00028 -0.00012 0.00017 0.00048 -0.00052 -0.00016 0.00021 -0.00028 -0.00023 -0.00102 -0.00018 0.00066 -0.00018 0.00083 -0.00040 -0.00067 0.00000 -0.00007 -0.00005 -0.00017 -0.00010 0.00005 0.00118 -0.00123 -0.00111 -0.00104 0.00147 -0.00092 0.00108 0.00052 -0.00125 -0.00009 -0.00101 0.00112 -0.00027 -0.00094 0.00014 -0.00128 0.00147 -0.00109 0.00120 -0.00014 -0.00028 0.00028 -0.00004 -0.00023 -0.00002 0.00032 -0.00059 0.00027 0.00025 -0.00019 0.00031 0.00055 -0.00004 -0.00017 -0.00041 0.00012 0.00000 0.00026 0.00039 0.00001 -0.00067 -0.00025 -0.00015 0.00045 0.00019 0.00137 -0.00011 0.00106 0.00265 0.00156 0.00117 0.00007 0.00238 0.00334 -0.00070 0.00027 -0.00300 -0.00216 -0.00270 -0.00300 -0.00216 -0.00270 -0.00078 0.00006 -0.00048 0.00108 -0.00005 0.00153 0.00040 -0.00091 -0.00088 -0.00100 -0.00111 -0.00108 -0.00120 -0.00073 -0.00070 -0.00082 -0.00064 -0.00115 -0.00046 -0.00074 -0.00125 -0.00056 -0.00066 -0.00117 -0.00048 0.00245 0.00200 0.00212 0.00274 0.00228 0.00241 0.00188 0.00142 0.00155 -0.00048 -0.00025 -0.00095 0.00042 0.00066 -0.00004 0.00033 0.00057 -0.00013 -0.00081 -0.00061 -0.00118 0.00009 0.00029 -0.00028 -0.00002 0.00018 -0.00040 0.00094 -0.00024 0.00166 0.00047 0.00151 0.00032 -0.00099 0.00081 -0.00043 -0.00020 0.00018 0.00051 -0.00062 -0.00025 0.00022 -0.00034 -0.00035 -0.00103 -0.00029 0.00066 -0.00012 0.00080 -0.00050 -0.00098 0.00004 -0.00015 -0.00013 -0.00023 -0.00017 0.00006 0.00129 -0.00136 -0.00103 -0.00113 0.00135 -0.00097 0.00119 0.00052 -0.00135 -0.00010 -0.00110 0.00123 -0.00025 -0.00106 0.00012 -0.00138 0.00161 -0.00101 0.00107 -0.00013 -0.00035 0.00042 -0.00008 -0.00016 -0.00011 0.00046 -0.00086 0.00033 0.00036 -0.00016 0.00034 0.00056 -0.00003 -0.00014 -0.00050 0.00015 0.00008 0.00028 0.00042 -0.00006 -0.00074 -0.00018 -0.00021 0.00041 0.00079 0.00132 0.00046 0.00099 0.00248 0.00130 0.00121 0.00004 0.00218 0.00328 -0.00083 0.00026 -0.00275 -0.00159 -0.00231 -0.00276 -0.00160 -0.00232 -0.00066 0.00049 -0.00022 0.00104 -0.00014 0.00158 0.00039 -0.00090 -0.00091 -0.00094 -0.00111 -0.00111 -0.00114 -0.00073 -0.00073 -0.00076 -0.00057 -0.00116 -0.00046 -0.00067 -0.00126 -0.00056 -0.00062 -0.00121 -0.00051 0.00220 0.00155 0.00166 0.00256 0.00192 0.00202 0.00187 0.00122 0.00133 -0.00033 -0.00004 -0.00083 0.00043 0.00072 -0.00007 0.00033 0.00062 -0.00017 -0.00081 -0.00049 -0.00118 0.00006 0.00039 -0.00031 -0.00016 0.00017 -0.00053 0.00023 -0.00031 0.00111 0.00057 0.00099 0.00045 2.39369 2.62333 1.92743 1.92340 2.91965 2.92188 2.90823 2.05780 2.92716 2.90902 2.06158 2.90634 2.06081 2.97052 2.95355 2.95269 2.08185 2.90165 2.09748 2.08959 2.08900 2.08872 2.08790 2.06570 2.13190 2.08531 1.85652 2.16374 1.86406 2.13884 2.11896 1.86105 2.13492 1.85729 2.13679 2.14062 1.86513 2.12555 1.86268 2.13731 2.14094 1.76321 1.78160 2.04850 1.77783 2.01139 2.03802 1.69418 1.97652 1.93543 2.06027 1.92623 1.86778 1.69784 1.97064 1.97071 1.96241 1.95889 1.89878 1.69548 1.97142 1.96630 1.95616 1.96844 1.90102 2.11726 2.14153 2.02338 -0.00061 3.09377 3.11563 -0.07317 0.01097 -2.58585 2.60324 0.00642 0.00573 2.59511 -2.55957 0.02981 -0.56407 -2.74003 1.44312 0.53629 -1.63967 2.54348 3.10959 0.93363 -1.16641 -0.00164 -2.60586 2.59177 -0.01245 0.55099 -1.51104 2.60900 -0.54566 -2.60769 1.51235 -3.13758 1.08358 -1.07957 -0.54881 -2.60267 1.51723 0.54818 -1.50567 2.61423 -3.13217 1.09716 -1.06613 0.92708 3.04085 -1.08746 -0.90245 1.21132 -2.91699 3.12910 -1.04031 1.11456 -0.92009 1.14831 -2.98728 0.91243 2.98084 -1.15476 3.13660 -1.07817 1.06942 0.90598 2.97173 -1.15841 -0.91210 1.15365 -2.97648 -3.11900 -1.05325 1.09980 -0.56497 2.62456 -2.52621 0.66332 1.57311 -1.52055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000881 0.000103 0.006157 0.001470 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.341725e-06 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 3 4 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 20 21 4 5 7 11 5 8 12 9 13 7 8 9 14 10 15 16 17 18 19 1.2672 1.3878 1.0202 1.0179 1.5449 1.5459 1.5393 1.0891 1.5489 1.5396 1.0911 1.5385 1.0907 1.5716 1.563 1.5621 1.1019 1.536 1.1099 1.1058 1.1055 1.1054 1.105 -DE/DX = -0.0009|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A43 A44 A45 10 10 20 4 4 5 5 7 3 3 5 5 8 3 3 4 4 9 7 7 7 8 8 9 3 3 3 6 6 10 4 4 4 6 6 16 5 5 5 6 6 18 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 20 21 21 7 11 7 11 11 8 12 8 12 12 9 13 9 13 13 8 9 14 9 14 14 6 10 15 10 15 15 6 16 17 16 17 17 6 18 19 18 19 19 2 7 7 118.3526 122.0749 119.5571 106.4295 124.0379 106.7253 122.6019 121.3394 106.6005 122.3993 106.4201 122.4921 122.5776 106.8783 121.8454 106.7172 122.5379 122.575 101.0822 102.0168 117.3783 101.8824 115.2201 116.7746 97.0784 113.2526 110.8655 118.0943 110.346 106.9957 97.2883 112.89 112.8812 112.4396 112.2437 108.8209 97.135 112.9495 112.6449 112.0556 112.7867 108.9628 121.3201 122.7127 115.9075 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 20 20 21 21 7 7 11 11 7 7 11 11 4 4 4 5 5 5 11 11 11 8 8 12 12 3 3 3 5 5 5 12 12 12 3 3 3 4 4 4 13 13 13 8 8 8 9 9 9 14 14 14 7 7 7 9 9 9 14 14 14 7 7 7 8 8 8 14 14 14 3 3 6 6 15 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 1 7 1 7 8 12 8 12 9 13 9 13 6 10 15 6 10 15 6 10 15 9 13 9 13 6 16 17 6 16 17 6 16 17 6 18 19 6 18 19 6 18 19 3 10 15 3 10 15 3 10 15 4 16 17 4 16 17 4 16 17 5 18 19 5 18 19 5 18 19 1 2 1 2 1 -0.0803 177.1841 178.4864 -4.2493 0.4865 -148.2331 149.0853 0.3658 0.2033 148.5014 -146.6052 1.6929 -32.1612 -156.9009 82.8173 30.8851 -93.8545 145.8637 178.2041 53.4645 -66.8173 -0.1539 -149.2968 148.4073 -0.7356 31.6212 -86.5242 149.5388 -31.2005 -149.3459 86.7171 -179.7283 62.1262 -61.8108 -31.4118 -149.0553 86.9573 31.4469 -86.1966 149.816 -179.4243 62.9322 -61.0553 52.992 174.1391 -62.4019 -51.8533 69.2938 -167.2471 179.1772 -59.6757 63.7833 -52.6985 65.7959 -171.1108 52.2537 170.7481 -66.1586 179.6953 -61.8103 61.2831 51.9551 170.2953 -66.3038 -52.2631 66.0771 -170.522 -178.6964 -60.3562 63.0447 -32.3835 150.3941 -144.8045 37.973 90.0758 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 126.0917 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0.000000 4.822216 4.467050 2.473072 1.539564 2.473337 1.563014 2.420166 0.000000 3.931237 3.502428 2.477499 2.477284 1.538515 1.562072 2.435603 2.426628 0.000000 1.267207 1.387775 2.568185 3.834662 3.342985 2.665101 1.536007 3.880704 3.093794 0.000000 2.840705 4.292451 1.089071 2.335894 2.321682 3.388918 2.302025 3.465064 3.452250 2.940997 0.000000 5.246004 5.843375 2.320296 1.091126 2.324918 3.392249 3.452590 2.317288 3.460086 4.801363 2.739228 0.000000 4.318967 5.042109 2.314899 2.325045 1.090687 3.387853 3.454974 3.459755 2.315934 4.098791 2.708341 2.721664 0.000000 4.289020 2.896082 3.379923 3.366592 3.370730 1.101929 2.297145 2.263850 2.281478 3.050244 4.399493 4.390122 4.397168 0.000000 2.957172 2.939050 2.195082 2.917453 3.386962 2.216923 1.109917 2.656121 3.424845 2.141934 2.727010 3.737526 4.373548 2.685732 0.000000 5.143732 4.773274 2.976611 2.217559 3.412549 2.232807 2.713309 1.105841 3.433164 4.204644 3.814592 2.747123 4.401743 2.664798 2.471517 0.000000 5.783064 5.231704 3.411878 2.217204 2.977620 2.230112 3.429108 1.105520 2.724637 4.801314 4.408548 2.745155 3.810366 2.658598 3.723894 1.798294 0.000000 5.023320 4.390241 3.414121 2.978075 2.217044 2.226849 3.439073 2.720955 1.105428 4.155820 4.397246 3.804208 2.750737 2.671887 4.332630 3.785574 2.551503 0.000000 3.532064 3.005092 2.981570 3.414866 2.212924 2.235620 2.740711 3.434485 1.104962 2.802320 3.791204 4.400614 2.736051 2.698027 3.810503 4.355532 3.790289 1.799097 0.000000 2.537708 1.020182 4.594789 5.730620 5.062937 4.007529 3.414904 5.478155 4.333235 2.076389 4.982909 6.761253 5.744140 3.856285 3.835909 5.786073 6.230732 5.195842 3.656277 0.000000 3.236590 1.017928 4.056293 4.794682 4.377030 2.675157 2.651993 4.153773 3.362238 2.112443 4.772316 5.870299 5.263662 2.215245 3.036241 4.434864 4.783809 4.076144 3.006934 1.761103 0.000000 2.6447444 1.1246604 1.0051684 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= 122 122 122 122 122 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 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= 3403 NPrTT= 17263 LenC2= 3335 LenP2D= 12340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.37D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 122 122 122 122 122 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -440.591778631101 -440.554776916981 0.037001714121 -440.747541508627 -0.192764591647 -440.730836316513 0.016705192114 -440.801152937401 -0.070316620888 -440.821699231650 -0.020546294249 -440.821854169949 -0.000154938299 -440.821888822034 -0.000034652085 -440.821889817955 -0.000000995921 -440.822156028532 -0.000266210578 -440.822156192543 -0.000000164010 -440.822156185094 0.000000007449 -440.822156199800 -0.000000014706 -440.822156200054 -0.000000000255 -440.822156200265 -0.000000000211 -440.822156200272 -0.000000000007 -440.822156200275 -0.000000000003 -440.822156200 17 4.389752239062e+02 -2.119928520949e+03 6.937943725874e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29218734. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.29216728e-01 1.31111016e+00 5.09862479e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.024565026 -0.063348674 -0.015980904 0.007364264 -0.001500269 -0.001410972 -0.002879537 0.006533111 -0.002113004 -0.002542958 0.008073898 0.001010537 -0.003867943 0.008001958 0.002367247 0.004532076 -0.007582678 -0.003106322 0.010087671 0.000921100 0.001136325 -0.003647061 -0.001489126 0.003011484 -0.000036004 0.000254454 -0.004180239 0.005738506 0.055154306 0.015995875 0.000886954 -0.007779776 -0.002455556 0.006723814 -0.007971221 -0.003350839 0.003127614 -0.010042806 0.001079060 -0.001963651 0.008342099 0.001534817 0.000798811 -0.000332733 0.002810913 -0.001918088 0.001823552 -0.005144197 0.002832037 0.001614557 0.004140929 0.004159504 0.003028622 0.001716726 -0.004703763 -0.000996481 0.000800997 -0.009751824 -0.006173990 0.000024868 0.009624604 0.013470094 0.002112253 0.063348674 0.012355407 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -440.827128809822 -440.827629100500 -0.000500290679 -440.827556738252 0.000072362249 -440.827641891035 -0.000085152783 -440.827644067922 -0.000002176888 -440.827860669531 -0.000216601609 -440.827860819821 -0.000000150289 -440.827860811539 0.000000008282 -440.827860832529 -0.000000020990 -440.827860833279 -0.000000000750 -440.827860833514 -0.000000000234 -440.827860833526 -0.000000000013 -440.827860833531 -0.000000000005 -440.827860834 13 4.386341869925e+02 -2.113159295292e+03 6.906360283064e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29218250. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 -18.725945 -14.019015 -9.999023 -9.915840 -9.913783 -9.901865 -9.900014 -9.899391 -9.899147 -9.896546 -0.938049 -0.837000 -0.821474 -0.689158 -0.659918 -0.641860 -0.553427 -0.510030 -0.500628 -0.484383 -0.476373 -0.465580 -0.423114 -0.415997 -0.380088 -0.359053 -0.345586 -0.331961 -0.321251 -0.315870 -0.312113 -0.290919 -0.285954 -0.234704 -0.232320 -0.223657 -0.194139 -0.018956 0.050140 0.089663 0.096257 0.103688 0.106287 0.111957 0.113655 0.120819 0.128340 0.139998 0.154861 0.158508 0.168531 0.182577 0.189883 0.204406 0.215472 0.229431 0.231143 0.247542 0.261154 0.266844 0.281674 0.295280 0.314382 0.332197 0.339456 0.346152 0.354953 0.378546 0.389497 0.405616 0.416860 0.419411 0.446513 0.454813 0.458852 0.465855 0.468649 0.482446 0.494366 0.511341 0.512541 0.552878 0.557050 0.580976 0.619086 0.649686 0.713045 0.742319 0.785277 0.807806 0.824872 0.871294 0.898438 0.937997 0.947133 0.970992 0.998814 1.018984 1.033711 1.039809 1.119690 1.148318 1.193440 1.207312 1.222627 1.243946 1.273569 1.297820 1.358957 1.383946 1.398884 1.695944 22.411612 22.512668 22.576514 22.601526 22.614919 22.658147 22.665547 22.666117 31.454631 41.564776 29.117652 22.045882 15.958191 15.958783 15.956718 15.957703 15.957707 15.957545 15.957009 15.957524 2.478847 1.378994 2.077190 1.506761 1.499977 1.417605 1.657574 1.379193 1.348861 1.364922 1.216536 1.172627 1.279528 0.990199 1.258524 1.746483 1.436737 1.601151 1.234827 1.321301 1.382035 1.372597 1.321575 1.402118 1.413645 1.895961 2.336615 2.117243 1.343604 1.278720 1.410076 1.322030 1.217920 1.199791 1.107595 1.348814 1.178905 1.248247 1.061699 1.427314 1.157396 1.698812 1.331638 1.345874 1.469083 1.524930 1.352016 1.680688 1.433957 1.379754 1.280537 1.270634 1.450453 1.273980 1.283887 1.753472 1.480273 1.825454 2.061110 1.931347 2.042630 2.320597 2.624803 2.526635 2.119694 2.563966 2.222015 2.210472 2.454894 2.093610 3.151757 1.892313 2.010239 1.724245 1.670022 1.657957 1.641543 2.186977 2.663911 2.730017 2.808757 2.753085 2.972254 3.124487 3.045274 3.007647 2.904632 3.085080 3.115939 3.108360 2.799001 2.721936 2.780496 2.765909 2.605657 2.694418 2.747602 2.994001 2.856822 3.108868 2.934899 5.143767 57.418815 57.413870 57.424521 57.406898 57.403180 57.375603 57.366830 57.375988 80.074117 105.844851 4.386341869925D+02 PT445.700S 2018-02-20T12:19:25.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C C C H H H H H H H H H H H -0.221961 -0.629696 -0.259715 -0.247988 -0.223905 -0.240490 -0.205591 -0.473656 -0.469542 0.166780 0.285545 0.259889 0.259729 0.230276 0.255514 0.217718 0.217425 0.213504 0.229154 0.326233 0.310776 0.00000 -9.90186 -9.90001 -9.89939 -9.89915 -9.89655 -0.93805 -0.83700 -0.82147 -0.68916 -0.65992 -0.64186 -0.55343 -0.51003 -0.50063 -0.48438 -0.47637 -0.46558 -0.42311 -0.41600 -0.38009 -0.35905 -0.34559 -0.33196 -0.32125 -0.31587 -0.31211 -0.29092 -0.28595 -0.23470 -0.23232 -0.22366 -0.19414 -0.01896 0.05014 0.08966 0.09626 0.10369 0.10629 0.11196 0.11365 0.12082 0.12834 0.14000 0.15486 0.15851 0.16853 0.18258 0.18988 0.20441 0.21547 0.22943 0.23114 0.24754 0.26115 0.26684 0.28167 0.29528 0.31438 0.33220 0.33946 0.34615 0.35495 0.37855 0.38950 0.40562 0.41686 0.41941 0.44651 0.45481 0.45885 0.46585 0.46865 0.48245 0.49437 0.51134 0.51254 0.55288 0.55705 0.58098 0.61909 0.64969 0.71305 0.74232 0.78528 0.80781 0.82487 0.87129 0.89844 0.93800 0.94713 0.97099 0.99881 1.01898 1.03371 1.03981 1.11969 1.14832 1.19344 1.20731 1.22263 1.24395 1.27357 1.29782 1.35896 1.38395 1.39888 1.69594 22.41161 22.51267 22.57651 22.60153 22.61492 22.65815 22.66555 22.66612 31.45463 41.56478 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 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 -18.72595 -14.01901 -9.99902 -9.91584 -9.91378 -9.90186 -9.90001 -9.89939 -9.89915 -9.89655 -0.93805 -0.83700 -0.82147 -0.68916 -0.65992 -0.64186 -0.55343 -0.51003 -0.50063 -0.48438 -0.47637 -0.46558 -0.42311 -0.41600 -0.38009 -0.35905 -0.34559 -0.33196 -0.32125 -0.31587 -0.31211 -0.29092 -0.28595 -0.23470 -0.23232 -0.22366 -0.19414 -0.01896 0.05014 0.08966 0.09626 0.10369 0.10629 0.11196 0.11365 0.12082 0.12834 0.14000 0.15486 0.15851 0.16853 0.18258 0.18988 0.20441 0.21547 0.22943 0.23114 0.24754 0.26115 0.26684 0.28167 0.29528 0.31438 0.33220 0.33946 0.34615 0.35495 0.37855 0.38950 0.40562 0.41686 0.41941 0.44651 0.45481 0.45885 0.46585 0.46865 0.48245 0.49437 0.51134 0.51254 0.55288 0.55705 0.58098 0.61909 0.64969 0.71305 0.74232 0.78528 0.80781 0.82487 0.87129 0.89844 0.93800 0.94713 0.97099 0.99881 1.01898 1.03371 1.03981 1.11969 1.14832 1.19344 1.20731 1.22263 1.24395 1.27357 1.29782 1.35896 1.38395 1.39888 1.69594 22.41161 22.51267 22.57651 22.60153 22.61492 22.65815 22.66555 22.66612 31.45463 41.56478 0.58056 0.00000 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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 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 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 1.13252 0.85920 0.97367 0.85513 1.24146 1.06046 1.07497 0.40207 0.26769 0.39097 1.15915 0.83127 0.82681 0.72583 0.99995 0.99919 1.13812 0.23991 0.21954 0.47648 1.17427 0.81424 0.73015 0.56475 0.83053 0.91306 0.89045 0.04828 0.15975 0.12911 1.17427 0.81427 0.72882 0.55423 0.87882 0.85711 0.89516 0.14380 0.05928 0.13207 1.17428 0.81427 0.73064 0.54470 0.89822 0.91455 0.81660 0.11537 0.15582 0.05017 1.17437 0.81413 0.72053 0.62038 0.85385 0.89525 0.84760 0.08002 0.20098 0.03427 1.17432 0.81407 0.72556 0.59986 0.85505 0.87433 0.90192 0.01889 0.07161 0.16216 1.17432 0.81419 0.72568 0.64496 0.86948 0.87087 0.91077 0.12765 0.10032 0.22868 1.17431 0.81422 0.72510 0.63964 0.91945 0.85076 0.88507 0.24338 0.09407 0.11226 1.17461 0.81402 0.79314 0.25859 0.89363 0.82455 0.73771 0.14315 0.03733 0.15329 0.51217 0.20792 0.51471 0.23234 0.51464 0.23151 0.51911 0.26005 0.51103 0.23579 0.51353 0.27251 0.51343 0.27140 0.51330 0.27709 0.51315 0.26029 0.48824 0.18008 0.49382 0.18812 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C C C H H H H H H H H H H H -0.258136 -0.616248 -0.254585 -0.237827 -0.214621 -0.241385 -0.197766 -0.466925 -0.458265 0.169995 0.279909 0.252949 0.253846 0.220834 0.253184 0.213965 0.215166 0.209610 0.226559 0.331680 0.318061 0.00000 4.89947863e-01 1.45442668e+00 4.63770154e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2453 3.6968 1.1788 4.0751 -59.5283 -58.4390 -59.0817 -9.8173 -4.5307 -0.0921 -0.5120 0.5773 -0.0653 -9.8173 -4.5307 -0.0921 -11.0939 -0.9826 8.8576 5.1348 20.9680 17.1443 0.3786 -1.5493 7.0016 0.5414 -951.8469 -358.1212 -282.9883 -73.6230 -62.0820 -34.1643 -15.7084 -4.8681 -25.1128 -237.9534 -218.5615 -105.5220 -0.7521 -13.0847 -3.3243 0 -440.8278608 4.242E-9 2.238E-4 -0.3806455,0.4292288,-0.0485833,-7.298886,-3.3684453,-0.0684493 C01 [X(C8H11N1O1)] 0.4899479 1.4544267 0.4637702 @ 0.000369955 0.000778759 0.000187538 -0.000104837 0.000150628 0.000071362 -0.000439936 0.000036239 -0.000045949 0.000151529 0.000337414 -0.000125539 -0.000017091 0.000094660 0.000568510 -0.000074366 0.000274448 0.000113468 -0.000046663 -0.000173185 -0.000363874 -0.000026723 -0.000221372 -0.000014256 0.000199581 -0.000219284 -0.000074583 0.000010113 -0.000925287 -0.000363864 0.000170286 -0.000024056 0.000090559 -0.000164667 -0.000140386 0.000066449 0.000051180 -0.000012949 -0.000225184 0.000018611 -0.000146409 -0.000023979 0.000001864 0.000000986 -0.000001287 0.000032503 0.000021383 0.000045658 -0.000032361 0.000044698 -0.000036707 -0.000082127 -0.000051455 0.000022655 0.000051767 0.000048755 0.000031735 0.000133059 0.000120681 0.000021362 -0.000201678 0.000005732 0.000055926 126.0917 AuxInfo=1/0/N:8,9,6,4,5,7,3,10,2,1/E:(1,2)(4,5)/CRV:8.3,10.1/rA:21O1NCCCCCCCC3HHHHHHHHHHH/rB:;;s3;s3s4;;s3s6;s4s6;s5s6;s1s2s7;s3;s4;s5;s6;s7;s8;s8;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000260033 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:8,9,6,4,5,7,3,10,2,1/E:(1,2)(4,5)/CRV:8.3,10.1/rA:21O1NCCCCCCCC3HHHHHHHHHHH/rB:;;s3;s3s4;;s3s6;s4s6;s5s6;s1s2s7;s3;s4;s5;s6;s7;s8;s8;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18415.inp" -scrdir="/scratch/" chk=000260033-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 000260033 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 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 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000961 0.000232 0.159460 0.036976 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.215479e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 543.0612012890 122 284 122 37 37 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:8,9,6,4,5,7,3,10,2,1/E:(1,2)(4,5)/CRV:8.3,10.1/rA:21O1NCCCCCCCC3HHHHHHHHHHH/rB:;;s3;s3s4;;s3s6;s4s6;s5s6;s1s2s7;s3;s4;s5;s6;s7;s8;s8;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315176 0.000000 2.930995 3.767098 0.000000 4.422822 4.797323 1.544918 0.000000 3.815528 4.251460 1.545921 1.548870 0.000000 3.773863 3.010039 2.331416 2.328910 2.324675 0.000000 2.463524 2.479504 1.539295 2.470103 2.475669 1.571581 0.000000 4.822216 4.467050 2.473072 1.539563 2.473336 1.563014 2.420165 0.000000 3.931238 3.502428 2.477499 2.477283 1.538515 1.562072 2.435603 2.426627 0.000000 1.267207 1.387775 2.568186 3.834663 3.342985 2.665101 1.536007 3.880704 3.093794 0.000000 2.840705 4.292451 1.089070 2.335894 2.321682 3.388918 2.302025 3.465064 3.452249 2.940997 0.000000 5.246003 5.843374 2.320295 1.091125 2.324918 3.392249 3.452589 2.317287 3.460085 4.801362 2.739228 0.000000 4.318967 5.042108 2.314899 2.325045 1.090687 3.387853 3.454974 3.459755 2.315934 4.098791 2.708341 2.721664 0.000000 4.289020 2.896081 3.379923 3.366593 3.370731 1.101929 2.297145 2.263851 2.281478 3.050244 4.399493 4.390122 4.397169 0.000000 2.957172 2.939050 2.195083 2.917454 3.386963 2.216924 1.109918 2.656121 3.424845 2.141934 2.727010 3.737526 4.373548 2.685733 0.000000 5.143732 4.773274 2.976611 2.217559 3.412549 2.232807 2.713309 1.105841 3.433163 4.204645 3.814592 2.747122 4.401743 2.664798 2.471518 0.000000 5.783065 5.231704 3.411878 2.217204 2.977620 2.230113 3.429108 1.105520 2.724636 4.801315 4.408548 2.745155 3.810366 2.658599 3.723895 1.798294 0.000000 5.023321 4.390241 3.414122 2.978076 2.217045 2.226849 3.439073 2.720955 1.105429 4.155821 4.397246 3.804208 2.750738 2.671888 4.332631 3.785574 2.551503 0.000000 3.532064 3.005092 2.981571 3.414867 2.212925 2.235620 2.740712 3.434485 1.104963 2.802320 3.791204 4.400614 2.736051 2.698027 3.810504 4.355532 3.790289 1.799097 0.000000 2.537709 1.020182 4.594789 5.730620 5.062937 4.007529 3.414905 5.478155 4.333235 2.076389 4.982908 6.761252 5.744139 3.856284 3.835909 5.786073 6.230732 5.195842 3.656277 0.000000 3.236590 1.017928 4.056293 4.794682 4.377031 2.675157 2.651993 4.153773 3.362238 2.112443 4.772316 5.870299 5.263663 2.215245 3.036241 4.434864 4.783809 4.076145 3.006934 1.761103 0.000000 C8H11NO 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 0 126.0917 AuxInfo=1/0/N:8,9,6,4,5,7,3,10,2,1/E:(1,2)(4,5)/CRV:8.3,10.1/rA:21O1NCCCCCCCC3HHHHHHHHHHH/rB:;;s3;s3s4;;s3s6;s4s6;s5s6;s1s2s7;s3;s4;s5;s6;s7;s8;s8;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 2.6447442 1.1246604 1.0051683 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= 3403 NPrTT= 17263 LenC2= 3335 LenP2D= 12340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.37D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 122 122 122 122 122 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -440.596055696690 -440.504920766030 0.091134930661 -440.732549235277 -0.227628469247 -440.735800698934 -0.003251463658 -440.789953676209 -0.054152977274 -440.827478400817 -0.037524724609 -440.827726262369 -0.000247861552 -440.827857980775 -0.000131718405 -440.827861016988 -0.000003036213 -440.827837906727 0.000023110261 -440.827837921425 -0.000000014698 -440.827838006321 -0.000000084897 -440.827838077703 -0.000000071382 -440.827838083555 -0.000000005852 -440.827838083658 -0.000000000103 -440.827838083673 -0.000000000015 -440.827838083678 -0.000000000005 -440.827838084 17 4.386342586585e+02 -2.113159296469e+03 6.906359984376e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29218454. IVT= 64912 IEndB= 64912 NGot= 939524096 MDV= 911307929 LenX= 911307929 LenY= 911292604 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29219125. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.77D-15 1.52D-09 XBig12= 1.12D+02 5.84D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.77D-15 1.52D-09 XBig12= 3.69D+01 1.32D+00. 63 vectors produced by pass 2 Test12= 4.77D-15 1.52D-09 XBig12= 6.85D-02 3.14D-02. 63 vectors produced by pass 3 Test12= 4.77D-15 1.52D-09 XBig12= 2.05D-05 5.59D-04. 34 vectors produced by pass 4 Test12= 4.77D-15 1.52D-09 XBig12= 2.84D-09 7.34D-06. 3 vectors produced by pass 5 Test12= 4.77D-15 1.52D-09 XBig12= 3.80D-13 5.56D-08. 1 vectors produced by pass 6 Test12= 4.77D-15 1.52D-09 XBig12= 2.47D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 290 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.975 -0.064 85.964 3.322 -0.030 72.670 141.506 7.142 164.655 6.570 0.704 123.233 (Enter /mnt/data/applications/G09/g09/l716.exe) PT654.400S 2018-02-20T12:22:18.000+01:00 -18.72594 -14.01902 -9.99902 -9.91583 -9.91377 -9.90187 -9.90002 -9.89939 -9.89915 -9.89654 -0.93805 -0.83700 -0.82148 -0.68916 -0.65992 -0.64186 -0.55343 -0.51003 -0.50063 -0.48438 -0.47637 -0.46558 -0.42311 -0.41599 -0.38009 -0.35905 -0.34559 -0.33196 -0.32126 -0.31587 -0.31211 -0.29092 -0.28595 -0.23470 -0.23232 -0.22366 -0.19414 -0.01895 0.05014 0.08967 0.09626 0.10369 0.10629 0.11196 0.11366 0.12082 0.12834 0.14000 0.15485 0.15851 0.16854 0.18258 0.18988 0.20441 0.21547 0.22942 0.23115 0.24753 0.26116 0.26685 0.28168 0.29530 0.31439 0.33219 0.33944 0.34616 0.35496 0.37854 0.38950 0.40562 0.41684 0.41941 0.44652 0.45482 0.45886 0.46585 0.46864 0.48246 0.49437 0.51135 0.51254 0.55288 0.55706 0.58097 0.61908 0.64968 0.71305 0.74231 0.78527 0.80778 0.82486 0.87128 0.89843 0.93800 0.94713 0.97100 0.99881 1.01900 1.03371 1.03983 1.11969 1.14831 1.19344 1.20731 1.22264 1.24395 1.27358 1.29781 1.35896 1.38394 1.39889 1.69598 22.41161 22.51266 22.57652 22.60152 22.61492 22.65815 22.66555 22.66612 31.45463 41.56478 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C C C H H H H H H H H H H H -0.258133 -0.616269 -0.254509 -0.237852 -0.214825 -0.241171 -0.197739 -0.467004 -0.458097 0.169974 0.279890 0.252960 0.253878 0.220766 0.253148 0.213984 0.215180 0.209575 0.226510 0.331681 0.318053 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 -0.258133 0.033465 0.025381 0.015107 0.039053 -0.020405 0.055408 -0.037840 -0.022011 0.169974 0.00000 -5.25518895e-01 -1.51160288e+00 -9.67111882e-02 9.29745163e+01 -6.36832232e-02 8.59637703e+01 3.32151608e+00 -3.02927834e-02 7.26696701e+01 -19.0490 0.0002 0.0005 0.0008 13.1389 22.8829 34.0665 137.8006 180.3596 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 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 28.2914 137.7628 180.3494 344.6443 387.4993 433.4485 463.7435 494.3938 517.0253 583.2117 635.8221 660.4885 702.5408 795.2594 799.3867 802.7467 871.6381 898.5120 901.5557 911.1017 931.8250 937.3104 981.2865 986.0771 1009.3761 1029.9133 1043.5584 1058.5187 1061.0652 1066.2655 1120.1093 1124.3777 1169.3548 1208.5049 1226.5795 1253.1097 1256.4331 1270.4955 1291.8405 1297.3397 1344.3167 1350.1481 1465.1428 1481.3390 1582.7085 1629.6863 2980.5535 2998.7328 3005.5204 3060.7578 3066.8412 3069.1298 3172.4955 3183.5633 3208.7910 3514.7358 3672.7658 4.8829 4.1864 3.8578 3.9689 2.4341 2.0338 2.4111 1.4920 1.5864 2.8044 2.5020 2.5467 3.8000 2.1951 2.1409 2.2214 3.8563 2.2398 2.0829 1.8570 2.2992 2.1529 1.3148 2.7778 1.3369 1.9573 1.3090 1.6729 1.2881 1.3854 1.3675 1.3287 1.8361 1.8778 1.5810 1.4706 1.7129 1.4145 1.7073 1.9407 3.5614 3.0030 1.0949 1.0986 1.6482 2.9099 1.0825 1.0591 1.0596 1.1053 1.0907 1.1057 1.0920 1.0941 1.0992 1.0443 1.1041 0.0023 0.0468 0.0739 0.2778 0.2153 0.2251 0.3055 0.2149 0.2499 0.5620 0.5959 0.6546 1.1050 0.8179 0.8061 0.8434 1.7262 1.0654 0.9975 0.9082 1.1762 1.1144 0.7459 1.5914 0.8025 1.2232 0.8399 1.1044 0.8544 0.9280 1.0109 0.9897 1.4793 1.6159 1.4014 1.3606 1.5931 1.3453 1.6787 1.9245 3.7920 3.2252 1.3848 1.4203 2.4326 4.5534 5.6659 5.6110 5.6393 6.1010 6.0442 6.1365 6.4753 6.5330 6.6680 7.6010 8.7752 9.9837 0.8567 8.8187 0.5354 5.0979 0.6700 1.3520 54.7318 148.9114 16.3761 33.8118 33.5826 1.4422 17.8786 22.2777 15.3469 0.6058 4.7874 2.4163 4.8043 2.8595 2.6693 0.0684 3.8613 1.3929 0.8646 0.8235 0.5231 1.9486 1.1295 0.1392 0.5184 1.0073 3.1177 1.5444 1.4366 0.5763 5.8406 10.2588 30.5100 103.1939 11.5589 7.6768 4.9567 90.6154 281.1157 22.7401 57.6246 32.9864 23.2728 54.7880 44.8590 9.1778 11.9666 9.4268 19.8419 23.2362 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.11 -0.03 0.33 0.09 -0.03 -0.30 0.00 -0.01 -0.11 0.00 -0.02 -0.06 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