Gaussian 09 GINC-KIMIK2108 CBGUSER 000007677 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 116.077 0 1 AuxInfo=1/0/N:6,7,4,5,8,9,3,2,1/E:(1,2)(3,4)/rA:23ONNCCCCCCHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22333.inp" -scrdir="/scratch/" chk=000007677.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000007677 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 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 0 2 2 0 0 0 0 0 0 1 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 23 4 5 8 6 7 20 6 10 11 7 12 13 14 15 16 17 9 18 19 21 22 1.4215 0.9724 1.4687 1.4685 1.4614 1.4647 1.4647 1.0194 1.5307 1.0982 1.0937 1.5307 1.0967 1.0984 1.0975 1.0956 1.0955 1.0974 1.5204 1.0982 1.0979 1.0952 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 5 6 6 7 2 2 2 6 6 10 2 2 2 7 7 12 3 3 3 4 4 14 3 3 3 5 5 16 2 2 2 9 9 18 1 1 1 8 8 21 1 2 2 2 3 3 3 4 4 4 4 4 4 5 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 23 5 8 8 7 20 20 6 10 11 10 11 11 7 12 13 12 13 13 4 14 15 14 15 15 5 16 17 16 17 17 9 18 19 18 19 19 8 21 22 21 22 22 107.135 110.595 110.8221 110.8267 110.0573 109.5329 109.533 110.7322 111.0587 111.7806 109.768 105.5187 107.7948 110.744 109.8313 110.8387 108.3559 109.6037 107.3742 111.698 109.8931 108.6858 110.294 109.1879 106.9487 111.7046 108.7543 109.9094 109.1552 110.2369 106.9484 110.6756 111.834 110.1484 109.8836 108.1814 105.9514 108.7475 108.4909 105.7836 111.2538 113.153 109.1738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 20 20 20 6 6 6 20 20 20 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 18 18 18 19 19 19 1 1 1 2 2 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 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 21 22 6 10 11 6 10 11 7 12 13 7 12 13 9 18 19 9 18 19 4 14 15 4 14 15 5 16 17 5 16 17 3 14 15 3 14 15 3 14 15 3 16 17 3 16 17 3 16 17 1 21 22 1 21 22 1 21 22 -178.9196 -57.7782 59.2489 56.2615 -65.9639 173.6044 179.5782 57.3528 -63.0789 -56.2477 -175.8891 65.626 -179.5618 60.7968 -57.6881 61.773 -61.1026 -178.6423 -175.0439 62.0805 -55.4592 55.9369 -66.8121 176.4669 176.4143 53.6653 -63.0557 -55.9199 -176.4585 66.7723 -176.3972 63.0642 -53.705 -56.6147 65.9053 -176.8508 66.3618 -171.1182 -53.8743 -177.7365 -55.2165 62.0273 56.5858 176.8899 -65.9192 177.1089 -62.587 54.6039 -66.0093 54.2948 171.4857 179.2573 59.8261 -63.5137 -56.7415 -176.1728 60.4874 58.4966 -60.9346 175.7256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 138 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= 3403 NPrTT= 16884 LenC2= 3289 LenP2D= 11812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.01D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00238 0.00432 0.00705 0.00941 0.01006 0.01421 0.02339 0.02879 0.04345 0.04635 0.04803 0.05036 0.05514 0.05624 0.05672 0.05760 0.06188 0.06265 0.06307 0.07257 0.08592 0.08679 0.08888 0.09002 0.09031 0.09309 0.09389 0.11699 0.11923 0.12596 0.12629 0.13334 0.14920 0.15911 0.16893 0.18197 0.21195 0.22172 0.25345 0.28039 0.29179 0.30797 0.30969 0.33820 0.33877 0.33911 0.33942 0.33977 0.34050 0.34066 0.34150 0.34192 0.34279 0.34384 0.34548 0.35196 0.35366 0.36424 0.39295 0.44104 0.45572 0.52755 RFO step: Lambda=-3.16435639D-08. 1 2 0.00025604 0.00000018 0.00000021 0.00000013 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 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 2.78645 1.87000 2.80968 2.80960 2.80266 2.79585 2.79638 1.94212 2.90930 2.11532 2.08867 2.90994 2.08987 2.11462 2.11308 2.08949 2.08937 2.11278 2.90026 2.11032 2.08866 2.09577 2.09888 1.90919 1.92732 1.96742 1.96996 1.95120 1.96882 1.96826 1.92525 1.93902 1.90682 1.89621 1.90980 1.88615 1.92196 1.89580 1.94920 1.91259 1.89355 1.89033 1.90099 1.96834 1.90471 1.88625 1.91115 1.89185 1.90313 1.90477 1.96749 1.91017 1.88528 1.89240 1.94630 1.96467 1.89944 1.89995 1.88269 1.86741 1.85003 1.94816 1.93133 1.90685 1.93300 1.89451 -3.10183 -1.02734 1.08459 1.01843 -1.08542 3.11845 -3.04341 1.13593 -0.94339 -1.01757 -3.11210 1.08743 3.04568 0.95114 -1.13251 1.42129 -0.72005 -2.78711 -2.66333 1.47852 -0.58854 1.03097 -1.06299 3.11662 -3.01220 1.17702 -0.92655 -1.03328 -3.11904 1.06039 3.00960 0.92384 -1.17992 -1.00836 1.13568 -3.09000 1.12098 -3.01817 -0.96067 -3.10657 -0.96253 1.09496 1.00984 3.09225 -1.13388 3.09418 -1.10659 0.95047 -1.12830 0.95411 3.01117 -3.11542 1.06620 -1.01976 -0.93744 -3.03900 1.15823 1.08302 -1.01854 -3.10450 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00006 -0.00006 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00006 -0.00005 -0.00024 -0.00025 -0.00008 0.00001 0.00002 0.00002 0.00001 0.00001 0.00004 0.00004 0.00003 0.00002 0.00007 -0.00002 0.00002 -0.00001 0.00001 0.00002 0.00006 0.00007 0.00002 -0.00004 0.00022 0.00027 0.00029 0.00005 0.00000 0.00001 0.00001 -0.00008 0.00001 0.00003 0.00001 0.00002 -0.00009 0.00004 -0.00003 0.00011 0.00005 0.00013 -0.00010 -0.00009 -0.00011 0.00007 0.00013 0.00008 -0.00013 -0.00005 -0.00012 0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00009 0.00000 0.00000 -0.00004 -0.00005 0.00099 0.00104 0.00104 -0.00020 -0.00024 -0.00026 -0.00018 -0.00023 -0.00025 0.00013 0.00021 0.00022 0.00008 0.00015 0.00017 0.00014 0.00012 0.00015 0.00022 0.00020 0.00023 -0.00029 -0.00028 -0.00027 0.00051 0.00052 0.00053 0.00024 0.00028 0.00028 -0.00055 -0.00051 -0.00051 0.00032 0.00039 0.00016 0.00036 0.00043 0.00019 0.00033 0.00040 0.00017 -0.00019 -0.00007 -0.00030 -0.00021 -0.00008 -0.00032 -0.00027 -0.00014 -0.00038 -0.00021 -0.00031 -0.00023 -0.00020 -0.00030 -0.00022 -0.00023 -0.00034 -0.00026 -0.00004 0.00001 -0.00007 0.00003 0.00003 -0.00011 -0.00008 -0.00002 0.00007 0.00003 0.00000 0.00006 0.00001 0.00001 0.00004 -0.00002 0.00001 0.00000 0.00003 0.00003 0.00000 0.00000 0.00002 -0.00003 -0.00003 0.00003 0.00006 0.00003 0.00009 0.00012 -0.00004 0.00000 0.00000 0.00010 -0.00002 -0.00003 0.00008 0.00001 -0.00004 0.00005 -0.00007 -0.00003 -0.00004 0.00006 -0.00005 0.00005 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00006 -0.00004 0.00001 0.00004 0.00000 -0.00003 -0.00011 0.00008 0.00003 0.00002 -0.00003 0.00001 0.00005 -0.00002 -0.00003 0.00047 0.00052 0.00048 0.00005 -0.00003 0.00001 0.00013 0.00004 0.00009 0.00010 -0.00001 0.00004 0.00004 -0.00007 -0.00002 -0.00035 -0.00023 -0.00025 -0.00032 -0.00020 -0.00022 0.00014 0.00007 0.00005 0.00041 0.00034 0.00032 0.00006 -0.00001 -0.00001 -0.00019 -0.00026 -0.00026 -0.00019 -0.00012 -0.00009 -0.00017 -0.00009 -0.00007 -0.00016 -0.00008 -0.00006 -0.00018 -0.00016 -0.00014 -0.00009 -0.00007 -0.00005 -0.00013 -0.00012 -0.00010 0.00063 0.00063 0.00064 0.00058 0.00058 0.00059 0.00059 0.00059 0.00060 -0.00006 0.00000 -0.00009 -0.00003 -0.00002 -0.00035 -0.00034 -0.00009 0.00008 0.00005 0.00002 0.00007 0.00002 0.00005 0.00008 0.00001 0.00003 0.00007 0.00001 0.00005 -0.00001 0.00001 0.00004 0.00003 0.00003 0.00005 0.00002 0.00024 0.00036 0.00041 0.00000 0.00000 0.00001 0.00011 -0.00009 -0.00002 0.00011 0.00002 -0.00001 -0.00004 -0.00003 -0.00006 0.00006 0.00011 0.00008 -0.00005 -0.00012 -0.00010 0.00007 0.00012 0.00008 -0.00007 -0.00009 -0.00011 0.00007 -0.00001 -0.00001 -0.00011 0.00006 0.00000 0.00002 0.00006 0.00001 0.00005 -0.00006 -0.00007 0.00146 0.00157 0.00152 -0.00015 -0.00028 -0.00025 -0.00005 -0.00018 -0.00016 0.00022 0.00019 0.00026 0.00011 0.00008 0.00014 -0.00021 -0.00011 -0.00010 -0.00011 -0.00001 0.00001 -0.00015 -0.00021 -0.00022 0.00091 0.00086 0.00085 0.00030 0.00027 0.00027 -0.00074 -0.00077 -0.00077 0.00013 0.00028 0.00006 0.00020 0.00034 0.00013 0.00018 0.00032 0.00011 -0.00037 -0.00022 -0.00044 -0.00030 -0.00016 -0.00037 -0.00040 -0.00026 -0.00048 0.00042 0.00032 0.00041 0.00038 0.00027 0.00037 0.00036 0.00025 0.00034 2.78639 1.87001 2.80959 2.80957 2.80264 2.79551 2.79604 1.94202 2.90938 2.11537 2.08869 2.91000 2.08989 2.11467 2.11316 2.08950 2.08939 2.11285 2.90028 2.11037 2.08865 2.09579 2.09892 1.90922 1.92735 1.96747 1.96999 1.95145 1.96917 1.96867 1.92525 1.93902 1.90683 1.89631 1.90971 1.88613 1.92207 1.89582 1.94918 1.91255 1.89352 1.89027 1.90106 1.96845 1.90480 1.88620 1.91102 1.89175 1.90320 1.90488 1.96757 1.91010 1.88519 1.89229 1.94637 1.96466 1.89943 1.89983 1.88276 1.86741 1.85005 1.94822 1.93134 1.90690 1.93294 1.89444 -3.10037 -1.02577 1.08611 1.01829 -1.08570 3.11819 -3.04346 1.13574 -0.94355 -1.01734 -3.11191 1.08769 3.04579 0.95122 -1.13236 1.42107 -0.72016 -2.78721 -2.66344 1.47851 -0.58853 1.03081 -1.06320 3.11640 -3.01129 1.17789 -0.92570 -1.03298 -3.11877 1.06066 3.00886 0.92306 -1.18069 -1.00823 1.13596 -3.08994 1.12118 -3.01782 -0.96054 -3.10640 -0.96221 1.09507 1.00947 3.09202 -1.13432 3.09388 -1.10675 0.95009 -1.12870 0.95385 3.01069 -3.11500 1.06652 -1.01934 -0.93706 -3.03872 1.15860 1.08337 -1.01829 -3.10416 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000011 0.001264 0.000256 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.198121e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 23 4 5 8 6 7 20 6 10 11 7 12 13 14 15 16 17 9 18 19 21 22 1.4745 0.9896 1.4868 1.4868 1.4831 1.4795 1.4798 1.0277 1.5395 1.1194 1.1053 1.5399 1.1059 1.119 1.1182 1.1057 1.1056 1.118 1.5348 1.1167 1.1053 1.109 1.1107 -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 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 9 4 4 5 6 6 7 2 2 2 6 6 10 2 2 2 7 7 12 3 3 3 4 4 14 3 3 3 5 5 16 2 2 2 9 9 18 1 1 1 8 8 21 1 2 2 2 3 3 3 4 4 4 4 4 4 5 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 23 5 8 8 7 20 20 6 10 11 10 11 11 7 12 13 12 13 13 4 14 15 14 15 15 5 16 17 16 17 17 9 18 19 18 19 19 8 21 22 21 22 22 109.3886 110.4273 112.725 112.8706 111.7958 112.8048 112.7732 110.3088 111.0978 109.2525 108.6446 109.4237 108.0686 110.1203 108.6211 111.6807 109.5834 108.4924 108.3079 108.9189 112.7775 109.1319 108.0741 109.5006 108.3948 109.0413 109.135 112.7291 109.4445 108.0188 108.4263 111.5147 112.5673 108.8298 108.8589 107.8705 106.995 105.9989 111.6216 110.6572 109.2547 110.753 108.5474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 23 23 23 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 20 20 20 6 6 6 20 20 20 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 18 18 18 19 19 1 1 1 2 2 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 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 8 21 22 6 10 11 6 10 11 7 12 13 7 12 13 9 18 19 9 18 19 4 14 15 4 14 15 5 16 17 5 16 17 3 14 15 3 14 15 3 14 15 3 16 17 3 16 17 3 16 17 1 21 22 1 21 22 1 21 -177.722 -58.8621 62.1427 58.352 -62.1899 178.6739 -174.3743 65.0837 -54.0524 -58.3024 -178.3104 62.3051 174.5045 54.4964 -64.888 81.4337 -41.2558 -159.6895 -152.5976 84.7129 -33.7208 59.07 -60.9049 178.5692 -172.5866 67.4385 -53.0874 -59.2023 -178.7079 60.7557 172.4375 52.9319 -67.6045 -57.7746 65.0699 -177.0442 64.2273 -172.9282 -55.0423 -177.9936 -55.1491 62.7368 57.8594 177.1728 -64.9663 177.2836 -63.403 54.4579 -64.6467 54.6667 172.5275 -178.5006 61.0889 -58.4278 -53.7111 -174.1216 66.3617 62.0523 -58.3581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.077 AuxInfo=1/0/N:6,7,4,5,8,9,3,2,1/E:(1,2)(3,4)/rA:23ONNCCCCCCHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.684890 0.000000 6.455611 2.898381 0.000000 4.190753 1.468706 2.479113 0.000000 4.802089 1.468466 2.479262 2.414705 0.000000 5.656134 2.468151 1.464666 1.530685 2.852956 0.000000 6.120331 2.468141 1.464718 2.852969 1.530697 2.400450 0.000000 2.391973 1.461407 4.253521 2.412208 2.412076 3.771898 3.771905 0.000000 1.421516 2.452814 5.176708 2.900465 3.761564 4.300481 4.919181 1.520388 0.000000 4.328988 2.126578 2.786316 1.098219 2.730580 2.164756 3.301270 2.661494 3.267357 0.000000 3.885930 2.132011 3.379526 1.093739 3.378365 2.105972 3.820004 2.715233 2.580605 1.771024 0.000000 4.923309 2.109914 3.407376 3.367479 1.096664 3.831427 2.145457 2.669278 4.045331 3.738788 4.214990 0.000000 4.962519 2.123809 2.781312 2.724664 1.098432 3.295336 2.162828 2.660695 4.100051 2.581522 3.747909 1.768797 0.000000 5.873693 2.775436 2.108036 2.170935 3.295668 1.097540 2.705126 4.119229 4.457950 3.072653 2.406262 4.084574 3.999027 0.000000 6.229343 3.406926 2.091352 2.155378 3.833920 1.095585 3.345709 4.560554 4.919942 2.448548 2.434248 4.862279 4.088494 1.762375 0.000000 6.948246 3.406531 2.092222 3.833985 2.154925 3.346197 1.095527 4.560028 5.838969 4.095285 4.852068 2.481954 2.448169 3.702772 4.163868 0.000000 6.347464 2.774738 2.108209 3.295357 2.170145 2.704991 1.097439 4.118502 5.090929 4.003562 4.069666 2.447466 3.071093 2.546547 3.702421 1.762243 0.000000 2.622965 2.129715 4.464585 2.700485 2.708187 4.115220 4.120220 1.098241 2.157201 2.480401 3.113648 3.079686 2.488363 4.698874 4.762668 4.769742 4.702852 0.000000 2.610408 2.108661 4.856700 3.369492 2.630499 4.573206 4.062949 1.097906 2.135105 3.668313 3.722108 2.413704 2.952322 4.808398 5.466672 4.715341 4.294072 1.753360 0.000000 7.393085 3.811596 1.019414 3.361080 3.361191 2.045209 2.045257 5.214739 6.073646 3.716851 4.133108 4.168727 3.712434 2.358188 2.397298 2.398382 2.358674 5.477048 5.778990 0.000000 2.051258 2.725753 5.402105 3.299747 4.063233 4.466104 5.053392 2.172149 1.095191 3.943515 2.872601 4.217273 4.643796 4.351211 5.155643 6.022493 4.985676 3.075767 2.490556 6.200483 0.000000 2.014353 2.780813 5.096266 2.636153 4.163038 4.027257 5.151707 2.193084 1.091994 2.887308 2.019481 4.682057 4.408432 4.261240 4.422976 6.120491 5.394539 2.539818 3.072406 5.964624 1.782546 0.000000 0.972435 4.384240 7.093727 4.731289 5.616392 6.148610 6.849233 3.230636 1.944446 4.925542 4.219614 5.770374 5.836511 6.275615 6.638803 7.736913 7.002444 3.518903 3.492020 7.992590 2.266623 2.233695 0.000000 4.0960819 0.8132755 0.7113169 -9.90857 -9.90827 -9.90805 -9.90696 -0.94080 -0.85942 -0.81496 -0.68909 -0.67542 -0.60614 -0.57643 -0.53626 -0.49133 -0.47481 -0.44809 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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 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 -18.75050 -13.98270 -13.97179 -9.93209 -9.90859 -9.90857 -9.90827 -9.90805 -9.90696 -0.94080 -0.85942 -0.81496 -0.68909 -0.67542 -0.60614 -0.57643 -0.53626 -0.49133 -0.47481 -0.44809 -0.42640 -0.40704 -0.40518 -0.39638 -0.38143 -0.36397 -0.34568 -0.32987 -0.31440 -0.30706 -0.29324 -0.28607 -0.26650 -0.20947 -0.16369 -0.16163 0.03883 0.06785 0.09705 0.10241 0.11260 0.11679 0.13625 0.14070 0.14522 0.15721 0.16051 0.17322 0.17633 0.18701 0.19565 0.19961 0.20487 0.21699 0.21734 0.22595 0.23085 0.24785 0.26737 0.27257 0.28509 0.31547 0.33734 0.34262 0.35898 0.36112 0.37396 0.38465 0.39305 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0.000000 6.151016 2.481290 1.479781 2.888453 1.539871 2.450404 0.000000 2.403573 1.483105 4.281674 2.472638 2.474690 3.823159 3.822898 0.000000 1.474523 2.494919 5.279055 3.194088 3.777905 4.478383 4.911702 1.534754 0.000000 4.739604 2.159125 2.728272 1.119380 2.734201 2.173721 3.310699 2.796979 3.751516 0.000000 4.067229 2.125089 3.414399 1.105279 3.399220 2.173375 3.883162 2.676002 2.853540 1.800588 0.000000 4.805223 2.117445 3.417894 3.394545 1.105910 3.883684 2.176196 2.672234 3.887905 3.743785 4.224326 0.000000 5.150844 2.166090 2.732117 2.743711 1.119009 3.319873 2.171743 2.806427 4.287844 2.558919 3.754752 1.803521 0.000000 5.895557 2.756218 2.172620 2.165342 3.326600 1.118194 2.762951 4.092768 4.449406 3.087020 2.455756 4.126004 4.027815 0.000000 6.500772 3.436951 2.117508 2.174688 3.879482 1.105712 3.401086 4.636603 5.208445 2.466074 2.521635 4.920578 4.111673 1.803686 0.000000 6.990395 3.434635 2.117741 3.876312 2.174212 3.401016 1.105647 4.637542 5.843667 4.103057 4.919886 2.528237 2.460482 3.774412 4.221599 0.000000 6.228417 2.751276 2.172150 3.320068 2.164790 2.761057 1.118037 4.090200 4.908943 4.017809 4.125327 2.453448 3.084561 2.603035 3.773452 1.803863 0.000000 2.579260 2.172077 4.586806 2.645416 2.979488 4.135542 4.356471 1.116734 2.170384 2.522903 2.818230 3.343111 2.894795 4.633454 4.762592 5.092290 4.841710 0.000000 2.630202 2.116454 4.773572 3.390340 2.536181 4.590270 3.997368 1.105271 2.148995 3.660597 3.738471 2.275513 2.853242 4.824115 5.496921 4.632208 4.224099 1.786129 0.000000 7.552440 3.853563 1.027724 3.377145 3.378725 2.103290 2.103171 5.289563 6.225759 3.638799 4.234944 4.238120 3.640394 2.559406 2.412189 2.411119 2.559472 5.611583 5.760086 0.000000 2.146932 2.752857 5.434101 3.666039 3.919236 4.687532 4.886921 2.169799 1.109036 4.429508 3.391956 3.839034 4.655846 4.419109 5.525284 5.815826 4.640595 3.086815 2.462363 6.309174 0.000000 2.136194 2.755680 5.213797 2.919755 4.208957 4.155645 5.145438 2.190230 1.110680 3.513995 2.225120 4.558853 4.692727 4.097929 4.703722 6.163996 5.152876 2.560498 3.083896 6.109482 1.802000 0.000000 0.989563 4.496102 7.294331 5.103435 5.681480 6.440162 6.907588 3.279506 2.030330 5.501264 4.582038 5.629328 6.071089 6.380471 7.069003 7.793299 6.878147 3.511836 3.526857 8.247244 2.414650 2.421194 0.000000 3.9579393 0.7798214 0.6931750 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= 117 117 117 117 117 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 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= 16884 LenC2= 3283 LenP2D= 11749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.09D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -420.967831648303 -421.010610959843 -0.042779311539 -421.148038894411 -0.137427934569 -421.150630786052 -0.002591891640 -421.153139289714 -0.002508503662 -421.153156739303 -0.000017449589 -421.153163348087 -0.000006608784 -421.153028745932 0.000134602155 -421.153028952384 -0.000000206452 -421.153028981326 -0.000000028942 -421.153029025525 -0.000000044199 -421.153029027227 -0.000000001702 -421.153029027327 -0.000000000100 -421.153029027334 -0.000000000007 -421.153029027 14 4.197035045694e+02 -1.965926694026e+03 6.334111982966e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25705582. IVT= 62020 IEndB= 62020 NGot= 2818572288 MDV= 2793859538 LenX= 2793859538 LenY= 2793845173 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.19208910e-01 -6.06163326e-01 -5.84616352e-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 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023917082 0.023215342 0.016009655 0.002243275 -0.000587824 -0.007956681 0.002155659 0.000894764 0.012112136 -0.014485369 -0.006221967 -0.009469369 -0.008358396 -0.001144964 -0.008270556 -0.002617981 -0.005455874 0.005404500 -0.003879356 0.007595239 0.002928877 0.007220073 -0.000867356 -0.008789492 -0.005258870 -0.005112066 -0.004155761 -0.000883269 -0.000683701 0.013676622 0.006726210 -0.001621813 -0.002470324 0.003411125 0.004481020 -0.003233745 -0.002125379 0.001312439 0.013563811 0.007130838 -0.002451104 -0.013410397 -0.000695857 -0.006475322 0.003881366 -0.003610166 0.005747478 0.003226918 0.005474372 0.003979999 -0.013669780 0.002300168 -0.002005730 0.013995946 0.000267853 0.004524320 -0.004095287 -0.010633581 -0.002059420 0.002338515 -0.010399564 -0.000316812 -0.010530029 -0.012742676 -0.010104086 0.001489966 0.014843811 -0.006642563 -0.002576892 0.023917082 0.008160045 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -421.165342731584 -421.165360321520 -0.000017589936 -421.165360367697 -0.000000046178 -421.165360418344 -0.000000050647 -421.165360429691 -0.000000011347 -421.165360430128 -0.000000000437 -421.165360430155 -0.000000000027 -421.165360430163 -0.000000000008 -421.165360430 8 4.190758310314e+02 -1.951226962833e+03 6.265660861542e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25703786. IVT= 62020 IEndB= 62020 NGot= 2818572288 MDV= 2793859538 LenX= 2793859538 LenY= 2793845173 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= 7021 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 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 -18.754089 -13.983187 -13.974936 -9.935958 -9.913572 -9.912835 -9.910602 -9.910454 -9.909973 -0.918614 -0.845857 -0.801048 -0.682755 -0.671109 -0.599385 -0.568298 -0.531122 -0.488450 -0.465822 -0.440858 -0.419503 -0.400477 -0.397545 -0.383861 -0.375507 -0.359683 -0.341580 -0.328354 -0.308615 -0.298747 -0.288443 -0.285347 -0.270124 -0.212841 -0.164369 -0.158518 0.036067 0.066349 0.090666 0.102420 0.109862 0.110762 0.127401 0.139914 0.142440 0.144968 0.154156 0.163969 0.165313 0.182142 0.186961 0.191961 0.201563 0.208898 0.213527 0.219614 0.227020 0.234796 0.247638 0.262616 0.292796 0.317207 0.327064 0.342852 0.348685 0.356448 0.361850 0.375400 0.385463 0.391712 0.435298 0.446181 0.467933 0.477057 0.489727 0.502679 0.575901 0.582747 0.633873 0.659859 0.718785 0.764496 0.774734 0.812795 0.847313 0.867376 0.886074 0.901510 0.931541 0.943363 0.945561 0.970364 0.994575 1.005250 1.037098 1.070686 1.102446 1.119893 1.133946 1.139635 1.154627 1.214344 1.221490 1.238145 1.330475 1.463690 1.478036 1.543150 1.653651 22.479727 22.536656 22.573618 22.612679 22.645074 22.670090 31.497053 31.545507 41.480483 29.119383 22.049671 22.049661 15.959894 15.958629 15.958599 15.957740 15.958060 15.957647 2.545695 1.667210 1.843628 1.460572 1.587244 1.646949 1.458865 1.532507 1.318730 1.217197 1.490985 1.053143 1.098732 1.086612 1.369850 1.507299 1.268589 1.205073 1.351878 1.222388 1.157016 1.620974 1.440245 1.938845 2.156296 1.673735 1.648372 1.476073 1.214615 1.221122 1.349449 1.298895 1.112541 1.386577 1.328850 1.064468 1.397007 1.578728 1.258808 1.391147 1.363908 1.421015 1.299521 1.352751 1.488471 1.116410 1.494989 1.371562 1.567484 1.525905 1.287522 1.355780 1.363565 1.799939 1.757467 2.151649 1.767893 1.856646 1.507930 2.076145 2.372194 2.415299 2.124184 2.200878 2.539460 2.151487 2.076080 1.937832 1.930773 2.315771 2.368966 2.405343 2.499713 2.433240 2.489525 2.689495 2.933136 3.087201 2.507128 3.071021 2.869847 2.946520 3.009044 2.763642 3.058773 2.546229 2.494103 2.657476 2.654643 2.624289 2.672478 2.585164 2.889607 2.761810 2.704696 3.066445 3.540482 2.920866 4.106140 4.477198 57.404614 57.406775 57.413051 57.375879 57.384624 57.388745 80.073717 80.072636 105.852756 4.190758310314D+02 PT812.500S 2017-04-14T21:19:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N C C C C 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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 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 N 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 H 1S|2S|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 1.13237 0.85950 0.94485 0.91866 0.95430 1.26583 1.21180 0.21500 0.48936 0.46642 1.15940 0.83090 0.83005 0.75179 0.89175 0.90218 1.21362 0.06840 0.04828 0.40596 1.15936 0.83106 0.83369 0.74893 0.92550 0.90149 1.21594 0.13126 0.07118 0.47688 1.17434 0.81418 0.73437 0.60766 0.89052 0.83523 0.90307 0.07494 0.10706 0.18234 1.17435 0.81419 0.73507 0.60469 0.85289 0.84659 0.92637 0.06141 0.12752 0.19042 1.17433 0.81424 0.73161 0.63024 0.84967 0.85355 0.92545 0.10096 0.12784 0.20956 1.17433 0.81423 0.73159 0.62956 0.88854 0.83389 0.90601 0.13853 0.10403 0.19489 1.17433 0.81419 0.73666 0.60821 0.79559 0.92774 0.91115 0.01793 0.15393 0.17929 1.17445 0.81421 0.74796 0.60319 0.72639 0.93114 0.91323 0.04366 0.19572 0.18265 0.50916 0.29749 0.51742 0.28989 0.51612 0.27960 0.50977 0.29911 0.51084 0.30132 0.51555 0.27820 0.51557 0.27854 0.51090 0.30040 0.51062 0.28703 0.51464 0.26758 0.50722 0.22634 0.51450 0.28041 0.51780 0.29111 0.49055 0.16471 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 N C C C C C C H H H H H H H H H H H H H H -0.458093 -0.102343 -0.295282 -0.323705 -0.333493 -0.417450 -0.415618 -0.319014 -0.332608 0.193343 0.192693 0.204282 0.191116 0.187840 0.206254 0.205885 0.188698 0.202354 0.217780 0.266439 0.205094 0.191086 0.344741 0.00000 -2.60167571e-01 -4.40850729e-01 -6.50531055e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6613 -1.1205 -1.6535 2.1040 -51.7809 -52.6118 -58.5299 -4.2879 -2.8000 0.2426 2.5266 1.6957 -4.2224 -4.2879 -2.8000 0.2426 1.1414 3.7702 -1.1891 -2.7502 -22.6608 -37.0365 6.0159 1.4805 -0.1309 1.9672 -1342.0907 -358.2788 -139.4693 -87.0627 -81.6886 -2.7939 1.5554 2.3514 6.0885 -313.2747 -301.9356 -87.9513 11.3899 -3.7393 -1.1742 0 -421.1653604 7.349E-9 2.463E-5 1.8784803,1.2607359,-3.1392162,-3.1879859,-2.081723,0.1803796 C01 [X(C6H14N2O1)] -0.2601676 -0.4408507 -0.6505311 @ -0.000025035 0.000006758 -0.000013658 -0.000002227 -0.000014545 0.000025637 0.000051484 -0.000013760 -0.000079350 0.000020646 0.000029233 -0.000011604 0.000005955 -0.000022704 -0.000023080 -0.000062821 0.000063405 0.000031617 -0.000043865 -0.000073197 0.000061669 -0.000009398 0.000014282 -0.000025284 0.000031962 0.000026968 0.000011956 0.000015940 0.000001499 0.000019732 0.000007083 -0.000005720 0.000001266 -0.000008696 0.000004401 -0.000003877 -0.000003096 0.000006297 0.000012574 0.000009528 -0.000018744 -0.000008183 0.000016346 -0.000010690 0.000011623 -0.000007772 -0.000001330 0.000001711 -0.000003650 -0.000003775 -0.000008124 0.000013475 0.000003848 0.000005915 -0.000014238 0.000005636 -0.000012194 0.000012446 -0.000011137 0.000039810 -0.000000467 -0.000001011 -0.000011992 -0.000006972 -0.000003118 -0.000007944 0.000003372 0.000017403 -0.000018222 116.077 AuxInfo=1/0/N:6,7,4,5,8,9,3,2,1/E:(1,2)(3,4)/rA:23ONNCCCCCCHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000007677 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 116.077 0 1 AuxInfo=1/0/N:6,7,4,5,8,9,3,2,1/E:(1,2)(3,4)/rA:23ONNCCCCCCHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28890.inp" -scrdir="/scratch/" chk=000007677-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000007677 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 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 0 2 2 0 0 0 0 0 0 1 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| 0.000155 0.000041 0.031062 0.010126 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.629453e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 484.4197031853 118 272 118 36 36 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 0 116.077 AuxInfo=1/0/N:6,7,4,5,8,9,3,2,1/E:(1,2)(3,4)/rA:23ONNCCCCCCHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.741453 0.000000 6.568455 2.872182 0.000000 4.429308 1.486820 2.456851 0.000000 4.841954 1.486774 2.459225 2.442169 0.000000 5.831854 2.483895 1.479502 1.539535 2.892544 0.000000 6.151015 2.481290 1.479781 2.888453 1.539872 2.450404 0.000000 2.403573 1.483106 4.281674 2.472638 2.474689 3.823159 3.822898 0.000000 1.474522 2.494920 5.279056 3.194088 3.777905 4.478383 4.911703 1.534755 0.000000 4.739604 2.159125 2.728272 1.119380 2.734200 2.173720 3.310699 2.796979 3.751517 0.000000 4.067229 2.125089 3.414398 1.105278 3.399219 2.173375 3.883162 2.676002 2.853540 1.800588 0.000000 4.805223 2.117445 3.417894 3.394545 1.105910 3.883683 2.176196 2.672233 3.887905 3.743785 4.224326 0.000000 5.150843 2.166090 2.732118 2.743711 1.119009 3.319873 2.171744 2.806426 4.287844 2.558919 3.754752 1.803521 0.000000 5.895556 2.756217 2.172620 2.165342 3.326600 1.118195 2.762951 4.092768 4.449406 3.087020 2.455756 4.126004 4.027816 0.000000 6.500772 3.436951 2.117508 2.174689 3.879482 1.105712 3.401086 4.636603 5.208445 2.466074 2.521635 4.920578 4.111673 1.803686 0.000000 6.990394 3.434635 2.117742 3.876312 2.174213 3.401016 1.105647 4.637542 5.843668 4.103058 4.919886 2.528237 2.460483 3.774413 4.221600 0.000000 6.228417 2.751276 2.172150 3.320068 2.164790 2.761058 1.118036 4.090200 4.908944 4.017809 4.125327 2.453448 3.084561 2.603035 3.773452 1.803862 0.000000 2.579259 2.172078 4.586806 2.645417 2.979487 4.135543 4.356472 1.116734 2.170385 2.522904 2.818230 3.343111 2.894795 4.633455 4.762592 5.092291 4.841711 0.000000 2.630201 2.116454 4.773572 3.390340 2.536181 4.590270 3.997368 1.105271 2.148995 3.660597 3.738470 2.275513 2.853241 4.824115 5.496921 4.632208 4.224100 1.786128 0.000000 7.552439 3.853563 1.027723 3.377145 3.378725 2.103289 2.103171 5.289563 6.225759 3.638799 4.234944 4.238119 3.640395 2.559406 2.412189 2.411119 2.559472 5.611584 5.760086 0.000000 2.146931 2.752857 5.434101 3.666039 3.919236 4.687533 4.886921 2.169799 1.109035 4.429508 3.391956 3.839034 4.655846 4.419109 5.525285 5.815827 4.640596 3.086815 2.462363 6.309174 0.000000 2.136194 2.755680 5.213797 2.919755 4.208957 4.155645 5.145438 2.190231 1.110681 3.513995 2.225119 4.558853 4.692727 4.097929 4.703722 6.163996 5.152877 2.560498 3.083896 6.109482 1.802000 0.000000 0.989563 4.496102 7.294331 5.103434 5.681479 6.440162 6.907588 3.279507 2.030330 5.501264 4.582038 5.629328 6.071088 6.380470 7.069003 7.793299 6.878147 3.511836 3.526857 8.247244 2.414650 2.421194 0.000000 C6H14N2O 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 0 116.077 AuxInfo=1/0/N:6,7,4,5,8,9,3,2,1/E:(1,2)(3,4)/rA:23ONNCCCCCCHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s1s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.9579394 0.7798215 0.6931750 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= 16884 LenC2= 3283 LenP2D= 11749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.09D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -420.992333121986 -421.028263457328 -0.035930335342 -421.159124834597 -0.130861377268 -421.162206008657 -0.003081174060 -421.165241975071 -0.003035966414 -421.165275793244 -0.000033818173 -421.165285225913 -0.000009432669 -421.165342355307 -0.000057129394 -421.165342371116 -0.000000015809 -421.165342481645 -0.000000110529 -421.165342488276 -0.000000006630 -421.165342490900 -0.000000002624 -421.165342490920 -0.000000000020 -421.165342490926 -0.000000000006 -421.165342491 14 4.190759242083e+02 -1.951227073299e+03 6.265661034146e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25703986. IVT= 62220 IEndB= 62220 NGot= 2818572288 MDV= 2793859338 LenX= 2793859338 LenY= 2793844973 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= 7021 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= 2818571936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25704250. 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= 7021 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= 4.10D-15 1.39D-09 XBig12= 7.47D+01 2.04D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.10D-15 1.39D-09 XBig12= 5.14D+00 2.99D-01. 69 vectors produced by pass 2 Test12= 4.10D-15 1.39D-09 XBig12= 1.06D-02 1.08D-02. 69 vectors produced by pass 3 Test12= 4.10D-15 1.39D-09 XBig12= 4.41D-06 2.11D-04. 30 vectors produced by pass 4 Test12= 4.10D-15 1.39D-09 XBig12= 1.33D-10 1.04D-06. 3 vectors produced by pass 5 Test12= 4.10D-15 1.39D-09 XBig12= 5.01D-15 7.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 309 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.144 1.217 79.042 -0.104 0.688 66.645 132.988 0.959 123.875 0.948 0.853 111.919 (Enter /mnt/data/applications/G09/g09/l716.exe) PT425.200S 2017-04-14T21:20:25.000+02:00 -18.75409 -13.98319 -13.97494 -9.93596 -9.91357 -9.91283 -9.91060 -9.91045 -9.90997 -0.91861 -0.84586 -0.80105 -0.68275 -0.67111 -0.59938 -0.56830 -0.53112 -0.48845 -0.46582 -0.44086 -0.41950 -0.40047 -0.39754 -0.38386 -0.37551 -0.35968 -0.34158 -0.32835 -0.30862 -0.29875 -0.28844 -0.28535 -0.27012 -0.21284 -0.16437 -0.15852 0.03607 0.06635 0.09067 0.10242 0.10986 0.11076 0.12740 0.13991 0.14244 0.14497 0.15416 0.16397 0.16531 0.18214 0.18696 0.19196 0.20156 0.20890 0.21353 0.21962 0.22702 0.23480 0.24763 0.26262 0.29279 0.31721 0.32707 0.34286 0.34869 0.35646 0.36186 0.37541 0.38547 0.39171 0.43530 0.44619 0.46794 0.47706 0.48973 0.50268 0.57590 0.58275 0.63387 0.65986 0.71878 0.76450 0.77474 0.81281 0.84732 0.86738 0.88607 0.90152 0.93154 0.94336 0.94557 0.97036 0.99457 1.00528 1.03710 1.07068 1.10244 1.11989 1.13395 1.13964 1.15463 1.21434 1.22149 1.23815 1.33048 1.46368 1.47804 1.54316 1.65365 22.47973 22.53666 22.57362 22.61268 22.64508 22.67009 31.49705 31.54550 41.48048 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 N C C C C C C H H H H H H H H H H H H H H -0.458081 -0.102409 -0.295327 -0.323678 -0.333412 -0.417370 -0.415602 -0.318847 -0.332694 0.193325 0.192681 0.204263 0.191094 0.187817 0.206235 0.205873 0.188682 0.202318 0.217745 0.266450 0.205109 0.191087 0.344742 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N N C C C C C C -0.113339 -0.102409 -0.028877 0.062327 0.061945 -0.023318 -0.021046 0.101216 0.063502 0.00000 -2.60367159e-01 4.08633908e-01 6.71143462e-01 9.81443955e+01 1.21674917e+00 7.90416000e+01 -1.03952517e-01 6.87524066e-01 6.66445456e+01 -26.6169 -6.3094 -0.0009 -0.0007 -0.0003 19.6017 56.0569 69.0127 109.7864 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 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