Gaussian 09 GINC-KIMIK2102 CBGUSER 000150138 EM64L-G09RevD.01 3-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:11,12,8,10,9,13,5,6,7,14,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:22O1ON2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;s5;s3s5;s5;s6;s7;s8;s10s11;s3s9;s1s4s6;s8;s9;s10;s11;s12;s13;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23118.inp" -scrdir="/scratch/" chk=000150138.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 000150138 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 4 22 7 13 14 21 6 7 8 9 14 10 11 15 13 16 12 17 12 18 19 20 1.2419 1.4024 0.9722 1.3465 1.3527 1.3852 1.0136 1.4013 1.4106 1.4053 1.3875 1.46 1.3921 1.3919 1.0872 1.3802 1.0847 1.3971 1.0886 1.3893 1.0857 1.0861 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 2 2 14 6 6 7 5 5 9 3 3 5 5 5 11 6 6 13 7 7 12 8 8 12 10 10 11 3 3 9 1 1 4 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 22 13 14 21 21 7 8 8 9 14 14 5 10 10 11 15 15 13 16 16 12 17 17 12 18 18 11 19 19 9 20 20 4 6 6 100.1224 118.2206 116.5993 117.0632 126.1317 118.0861 121.5807 120.3332 120.2014 122.6819 117.1166 121.8471 120.0913 118.0616 120.3972 121.7127 117.89 117.5339 121.9708 120.4953 121.6142 119.8006 118.5851 119.5737 120.2048 120.2215 120.02 119.9058 120.0742 124.1108 115.0583 120.8309 122.571 120.4936 116.932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 13 13 7 7 2 2 21 21 7 7 8 8 6 6 8 8 6 6 7 7 5 5 14 14 5 5 9 9 3 3 5 5 5 5 15 15 6 6 16 16 7 7 17 17 8 8 18 18 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 7 7 13 13 14 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 14 21 5 10 9 20 1 6 1 6 9 14 9 14 3 10 3 10 11 15 11 15 13 16 13 16 1 4 1 4 12 17 12 17 12 18 12 18 3 20 3 20 11 19 11 19 10 19 10 19 -95.271 89.6176 0.0019 179.9939 0.0026 179.993 0.0065 179.3477 174.6151 -6.0438 0.0086 179.9315 -179.9939 -0.0709 -0.0074 -179.9995 179.995 0.0029 -179.997 -0.0749 0.0005 179.9226 -0.0045 -179.9999 -179.9316 0.073 89.4325 -89.9231 -90.6423 90.0021 -179.9986 0.0029 -0.0063 179.9951 -0.0006 179.9795 -179.9257 0.0544 -0.0013 -179.9912 179.9942 0.0043 0.0062 -179.9926 -179.9952 0.006 -0.0026 179.9962 -179.9828 0.016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 132 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4717 LenP2D= 16626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.00D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00399 0.00756 0.01466 0.01902 0.02041 0.02060 0.02113 0.02124 0.02149 0.02156 0.02182 0.02196 0.02214 0.02242 0.02289 0.02344 0.02361 0.02547 0.05155 0.13806 0.15430 0.15977 0.15998 0.16002 0.16034 0.16112 0.18973 0.21982 0.22391 0.22576 0.22862 0.24361 0.24552 0.24876 0.25058 0.27217 0.28203 0.34826 0.34986 0.35221 0.35271 0.35329 0.35421 0.35451 0.38919 0.42013 0.43581 0.44242 0.44716 0.45640 0.45803 0.46205 0.46952 0.47775 0.48500 0.50741 0.53690 0.54016 0.56944 0.83404 RFO step: Lambda=-2.11454582D-06. 1 2 3 0.00271416 0.00001282 0.00000000 0.00003856 0.00003739 0.00003739 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 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 2.42864 2.70930 1.91812 2.63077 2.54240 2.60367 1.92466 2.73013 2.74678 2.70994 2.65313 2.82709 2.70467 2.63987 2.06579 2.69990 2.06900 2.63735 2.06740 2.70483 2.07004 2.06989 2.07164 1.75633 2.05089 2.04633 1.95998 2.25392 2.04293 2.16730 2.07290 2.07303 2.11991 2.09015 2.14938 2.04690 2.08690 2.09851 2.07656 2.10774 2.08987 2.11353 2.07897 2.10065 2.04731 2.13523 2.11042 2.08813 2.08461 2.09697 2.09806 2.08815 2.15990 2.03043 2.09283 2.04897 2.21162 2.02246 0.03943 2.97357 0.00377 -3.13784 -0.01073 3.12405 -0.02191 3.13641 -2.91526 0.24305 -0.02985 3.12647 3.12348 -0.00339 0.01644 -3.12513 -3.13623 0.00539 3.12360 -0.04731 -0.00607 3.10620 0.02431 -3.07335 -3.13174 0.05377 0.63929 -2.52082 -2.48744 0.63563 3.14073 -0.00052 -0.00089 3.14105 0.00227 3.13700 -3.10947 0.02526 -0.00348 -3.13803 3.09506 -0.03949 -0.00301 -3.14144 3.13822 -0.00020 0.00237 3.14082 -3.13237 0.00607 0.00012 -0.00017 0.00042 -0.00011 0.00011 0.00035 0.00011 0.00000 0.00024 -0.00008 0.00022 -0.00031 -0.00004 0.00016 0.00001 -0.00001 0.00002 0.00012 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00021 0.00005 -0.00029 0.00034 -0.00008 0.00001 -0.00007 0.00006 -0.00004 0.00007 -0.00003 -0.00003 0.00011 -0.00008 -0.00001 0.00009 -0.00008 0.00000 -0.00005 0.00005 0.00003 0.00011 -0.00014 -0.00003 -0.00003 0.00006 0.00004 -0.00009 0.00005 -0.00001 -0.00005 0.00006 0.00007 -0.00002 -0.00005 0.00007 -0.00005 0.00001 0.00001 -0.00001 -0.00002 -0.00005 -0.00010 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00005 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00067 -0.00026 -0.00013 -0.00017 0.00013 0.00075 0.00012 -0.00010 0.00025 -0.00011 0.00023 -0.00113 -0.00015 0.00028 -0.00001 0.00002 0.00005 0.00026 0.00000 -0.00013 0.00005 0.00004 0.00003 -0.00017 0.00014 -0.00151 0.00175 -0.00123 0.00008 -0.00037 0.00030 0.00001 0.00019 -0.00019 -0.00013 0.00043 -0.00030 -0.00009 0.00095 -0.00086 -0.00006 -0.00033 0.00039 0.00011 0.00078 -0.00089 -0.00014 -0.00023 0.00036 0.00012 -0.00045 0.00033 -0.00003 -0.00036 0.00039 0.00004 -0.00009 0.00003 0.00112 -0.00006 -0.00006 -0.00005 0.00001 0.00006 -0.00167 -0.00159 -0.00067 -0.00059 0.00025 -0.00074 0.00017 -0.00082 -0.00007 -0.00007 0.00000 -0.00001 -0.00010 -0.00035 -0.00018 -0.00042 -0.00031 -0.00045 0.00067 0.00052 0.00509 0.00502 0.00409 0.00401 0.00014 0.00014 0.00015 0.00015 0.00022 0.00012 0.00044 0.00034 0.00018 0.00013 0.00030 0.00026 -0.00010 0.00002 -0.00011 0.00002 -0.00008 -0.00021 0.00002 -0.00010 0.00040 -0.00018 0.00088 -0.00011 0.00011 0.00059 0.00013 0.00012 0.00033 -0.00016 0.00028 -0.00019 -0.00005 0.00017 0.00002 -0.00009 -0.00002 0.00008 0.00002 -0.00006 -0.00002 0.00001 0.00000 -0.00091 0.00009 -0.00053 -0.00022 -0.00158 -0.00002 -0.00001 0.00003 -0.00008 0.00017 -0.00010 -0.00005 0.00016 -0.00011 0.00005 -0.00005 0.00000 0.00004 -0.00033 0.00028 0.00005 0.00025 -0.00030 -0.00006 -0.00008 0.00014 0.00004 -0.00024 0.00019 -0.00001 -0.00006 0.00007 0.00015 0.00022 -0.00036 0.00403 -0.00653 0.00040 0.00034 -0.00032 -0.00058 -0.00399 -0.00444 0.00842 0.00797 -0.00055 -0.00007 -0.00063 -0.00015 0.00003 0.00010 0.00011 0.00018 0.00002 0.00021 -0.00006 0.00013 0.00065 0.00078 0.00018 0.00031 -0.00288 -0.00238 -0.00239 -0.00190 -0.00008 0.00005 -0.00015 -0.00002 -0.00009 0.00008 -0.00028 -0.00011 -0.00021 0.00006 -0.00035 -0.00008 0.00000 0.00007 -0.00014 -0.00007 0.00012 0.00005 -0.00005 -0.00012 -0.00027 -0.00044 0.00075 -0.00028 0.00024 0.00134 0.00026 0.00001 0.00058 -0.00027 0.00051 -0.00132 -0.00020 0.00046 0.00001 -0.00006 0.00003 0.00034 0.00002 -0.00019 0.00003 0.00005 0.00002 -0.00108 0.00023 -0.00182 0.00176 -0.00258 0.00006 -0.00038 0.00032 -0.00007 0.00036 -0.00028 -0.00017 0.00058 -0.00041 -0.00004 0.00090 -0.00086 -0.00002 -0.00065 0.00067 0.00016 0.00103 -0.00119 -0.00020 -0.00030 0.00050 0.00017 -0.00069 0.00052 -0.00004 -0.00041 0.00046 0.00019 0.00014 -0.00032 0.00517 -0.00661 0.00034 0.00028 -0.00031 -0.00053 -0.00567 -0.00605 0.00777 0.00739 -0.00031 -0.00082 -0.00046 -0.00097 -0.00004 0.00003 0.00011 0.00017 -0.00008 -0.00014 -0.00023 -0.00029 0.00034 0.00033 0.00085 0.00083 0.00222 0.00263 0.00170 0.00211 0.00006 0.00019 0.00000 0.00013 0.00013 0.00020 0.00016 0.00023 -0.00003 0.00020 -0.00005 0.00018 -0.00010 0.00009 -0.00025 -0.00005 0.00004 -0.00016 -0.00003 -0.00022 2.42837 2.70885 1.91887 2.63048 2.54264 2.60501 1.92492 2.73014 2.74736 2.70967 2.65364 2.82578 2.70447 2.64033 2.06580 2.69984 2.06903 2.63769 2.06742 2.70464 2.07007 2.06994 2.07166 1.75525 2.05112 2.04450 1.96174 2.25134 2.04298 2.16692 2.07323 2.07296 2.12027 2.08987 2.14921 2.04748 2.08649 2.09847 2.07746 2.10688 2.08985 2.11287 2.07965 2.10081 2.04835 2.13403 2.11022 2.08783 2.08512 2.09714 2.09737 2.08867 2.15986 2.03002 2.09329 2.04916 2.21175 2.02214 0.04460 2.96696 0.00412 -3.13756 -0.01104 3.12352 -0.02758 3.13036 -2.90749 0.25044 -0.03015 3.12565 3.12302 -0.00436 0.01640 -3.12510 -3.13612 0.00556 3.12353 -0.04745 -0.00630 3.10591 0.02466 -3.07303 -3.13090 0.05461 0.64150 -2.51819 -2.48574 0.63775 3.14078 -0.00033 -0.00089 3.14118 0.00240 3.13720 -3.10931 0.02549 -0.00351 -3.13784 3.09501 -0.03931 -0.00311 -3.14135 3.13798 -0.00025 0.00241 3.14066 -3.13240 0.00585 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000417 0.000097 0.008992 0.002716 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.929034e-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 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 4 22 7 13 14 21 6 7 8 9 14 10 11 15 13 16 12 17 12 18 19 20 1.2852 1.4337 1.015 1.3921 1.3454 1.3778 1.0185 1.4447 1.4535 1.434 1.404 1.496 1.4312 1.397 1.0932 1.4287 1.0949 1.3956 1.094 1.4313 1.0954 1.0953 1.0963 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 7 2 2 14 6 6 7 5 5 9 3 3 5 5 5 11 6 6 13 7 7 12 8 8 12 10 10 11 3 3 9 1 1 4 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 22 13 14 21 21 7 8 8 9 14 14 5 10 10 11 15 15 13 16 16 12 17 17 12 18 18 11 19 19 9 20 20 4 6 6 100.6305 117.5073 117.2458 112.2988 129.1401 117.051 124.1771 118.7685 118.7758 121.4621 119.7567 123.1506 117.2787 119.5707 120.2359 118.9779 120.7645 119.7405 121.0961 119.1163 120.3581 117.3024 122.3395 120.9181 119.6411 119.4396 120.1476 120.2101 119.6421 123.7531 116.3353 119.9104 117.3976 126.7162 115.8782 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-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 22 22 13 13 7 7 2 2 21 21 7 7 8 8 6 6 8 8 6 6 7 7 5 5 14 14 5 5 9 9 3 3 5 5 5 5 15 15 6 6 16 16 7 7 17 17 8 8 18 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 7 7 13 13 14 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 14 21 5 10 9 20 1 6 1 6 9 14 9 14 3 10 3 10 11 15 11 15 13 16 13 16 1 4 1 4 12 17 12 17 12 18 12 18 3 20 3 20 11 19 11 19 10 19 10 2.2591 170.3732 0.2161 -179.7853 -0.6147 178.995 -1.2551 179.7028 -167.0323 13.9257 -1.7101 179.1334 178.9621 -0.1943 0.9418 -179.0568 -179.6927 0.3087 178.9693 -2.7107 -0.3477 177.9723 1.3931 -176.0902 -179.4357 3.081 36.6285 -144.4325 -142.5199 36.4191 179.9504 -0.03 -0.0509 179.9686 0.13 179.7367 -178.1597 1.4471 -0.1996 -179.796 177.3337 -2.2627 -0.1725 -179.9911 179.807 -0.0117 0.1358 179.9555 -179.4717 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:11,12,8,10,9,13,5,6,7,14,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:22O1ON2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;s5;s3s5;s5;s6;s7;s8;s10s11;s3s9;s1s4s6;s8;s9;s10;s11;s12;s13;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.689757 0.000000 4.988339 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108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13252 0.85916 0.97810 0.84966 1.23289 1.06267 1.08609 0.38743 0.36578 0.24360 1.13251 0.85919 0.96966 0.92794 0.98306 1.01293 1.39720 0.32577 0.21610 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0.22304 0.51492 0.22099 0.51985 0.24120 0.51936 0.23929 0.52121 0.22523 0.49115 0.17562 0.49652 0.13612 -0.5941 -2.4206 3.7665 4.5165 -87.4017 -67.4287 -84.0068 3.8717 10.0012 -2.6255 -7.7893 12.1837 -4.3944 3.8717 10.0012 -2.6255 -68.0849 -10.6171 10.8137 26.0372 -32.5560 21.8352 2.7218 2.5853 0.1594 -6.8893 -2335.8919 -910.6058 -208.7780 20.6754 24.5214 8.2476 -5.0689 29.8100 -4.1874 -471.5655 -431.7880 -227.1579 -29.1894 14.3237 -9.6554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:11,12,8,10,9,13,5,6,7,14,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:22O1ON2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;s5;s3s5;s5;s6;s7;s8;s10s11;s3s9;s1s4s6;s8;s9;s10;s11;s12;s13;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.629084 0.000000 5.258258 6.511647 0.000000 2.275888 1.433698 5.100982 0.000000 3.106959 4.903527 2.502781 3.697473 0.000000 2.487719 3.753447 2.874474 2.436339 1.444721 0.000000 4.521885 6.167665 1.392141 4.849664 1.453535 2.471847 0.000000 3.032077 5.191835 3.782562 4.267852 1.434037 2.543884 2.485070 0.000000 3.648087 4.300085 2.446896 2.897968 2.451775 1.403977 2.782605 3.795218 0.000000 5.510519 7.371445 2.411003 6.121205 2.492900 3.787202 1.431249 2.850049 4.213648 0.000000 4.358597 6.556042 4.228682 5.645207 2.454694 3.803529 2.837844 1.396961 4.903847 2.450102 0.000000 5.447216 7.535778 3.695940 6.449138 2.854547 4.297149 2.452614 2.460686 5.077991 1.395625 1.431335 0.000000 4.881061 5.708994 1.345382 4.290145 2.808477 2.450010 2.340557 4.239074 1.428725 3.633756 5.030014 4.791875 0.000000 1.285179 2.400521 4.369891 1.377803 2.565444 1.496033 3.865246 3.032458 2.508824 5.056254 4.428549 5.280116 3.821032 0.000000 2.312637 4.562222 4.676674 3.897031 2.184133 2.785947 3.473603 1.093167 4.174259 3.942893 2.169973 3.455494 4.909369 2.688693 0.000000 3.896748 3.955414 3.412097 2.668441 3.457340 2.181218 3.875073 4.712755 1.094868 5.305468 5.906943 6.159374 2.182267 2.736554 4.922895 0.000000 6.530787 8.298304 2.584746 6.991792 3.467820 4.634564 2.163746 3.943576 4.802857 1.094021 3.458746 2.185903 3.925808 5.996071 5.036335 5.863094 0.000000 4.781124 7.027583 5.323665 6.288888 3.446828 4.698177 3.933173 2.159874 5.892215 3.435325 1.095416 2.188591 6.106687 5.082867 2.498029 6.853180 4.361002 0.000000 6.448912 8.578291 4.574305 7.522417 3.949753 5.392473 3.448023 3.444573 6.144401 2.164698 2.190729 1.095340 5.759651 6.350675 4.350788 7.231366 2.532096 2.511480 0.000000 5.804570 6.353078 2.078568 4.964996 3.904607 3.441599 3.322634 5.334504 2.192048 4.488497 6.088279 5.740697 1.096265 4.698812 5.995495 2.508409 4.574357 7.172848 6.649677 0.000000 3.241241 2.049614 5.010100 1.018487 4.024486 2.742284 4.968928 4.783409 2.810036 6.281455 6.105890 6.757406 4.088711 2.169609 4.574111 2.436339 7.057068 6.827004 7.828093 4.619387 0.000000 1.975752 1.015027 6.617225 1.903334 4.734846 3.752528 6.101282 4.798010 4.546660 7.212605 6.133987 7.227713 5.949107 2.263581 4.027671 4.361713 8.198911 6.501171 8.239706 6.698062 2.786841 0.000000 1.2658238 0.4960026 0.3663692 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4690 LenP2D= 16468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.35D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -644.692668171117 -644.413377074001 0.279291097115 -644.776239177605 -0.362862103604 -644.905326902098 -0.129087724493 -644.913870893156 -0.008543991057 -644.926088263746 -0.012217370591 -644.926884240007 -0.000795976261 -644.926974694318 -0.000090454311 -644.926995820095 -0.000021125777 -644.926998930755 -0.000003110659 -644.926898900448 0.000100030307 -644.926898908169 -0.000000007721 -644.926899189313 -0.000000281144 -644.926899255839 -0.000000066526 -644.926899298451 -0.000000042612 -644.926899300905 -0.000000002454 -644.926899300924 -0.000000000020 -644.926899300953 -0.000000000029 -644.926899300939 0.000000000014 -644.926899301 19 6.430053248566e+02 -3.166447025420e+03 1.048087526456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017035. IVT= 93786 IEndB= 93786 NGot= 2818572288 MDV= 2743490122 LenX= 2743490122 LenY= 2743465345 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.33744123e-01 -9.52321423e-01 1.48185550e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.014283359 -0.009051382 -0.029407893 0.018366671 0.007110242 0.009514923 -0.003606336 0.038804430 0.003221255 -0.018172479 0.010852410 -0.006826156 0.014320866 -0.014304920 -0.002497048 0.010917533 0.018708221 0.013331864 0.000954908 -0.004725954 -0.001738463 -0.002298557 -0.022864316 0.000214088 0.019566403 -0.006714778 -0.001767154 -0.035209613 -0.016815534 0.002482043 0.022656123 -0.012555996 -0.002551872 -0.021866550 0.016863408 0.002992176 -0.038083580 0.015865024 0.002822982 0.006748552 -0.006931759 0.008019332 0.006975588 0.000691674 -0.001734615 0.005650203 0.002067990 -0.000430482 -0.001451809 0.005829887 0.000321060 0.000593958 -0.006481923 -0.000621756 -0.005821373 -0.002147082 0.000346481 -0.000286606 0.007811505 0.000481595 -0.002284777 0.005010246 0.007375850 0.008047514 -0.027021395 -0.003548214 0.038804430 0.013318054 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -644.958975878733 -644.959095277875 -0.000119399142 -644.959088054476 0.000007223399 -644.959096650135 -0.000008595658 -644.959129836226 -0.000033186092 -644.959129196754 0.000000639473 -644.959130116494 -0.000000919740 -644.959130111934 0.000000004560 -644.959130178065 -0.000000066130 -644.959130178378 -0.000000000313 -644.959130178510 -0.000000000132 -644.959130178506 0.000000000004 -644.959130178511 -0.000000000005 -644.959130179 13 6.419565035096e+02 -3.133714465170e+03 1.032300648450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017035. IVT= 93786 IEndB= 93786 NGot= 2818572288 MDV= 2743490122 LenX= 2743490122 LenY= 2743465345 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= 12246 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825752 -18.763757 -14.098880 -14.014479 -10.030159 -9.958674 -9.956695 -9.953707 -9.943585 -9.939236 -9.923309 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0.817254 0.841474 0.866511 0.897568 0.919155 0.937893 0.947033 0.952862 0.966129 0.994875 1.011600 1.014240 1.045948 1.120365 1.132263 1.163087 1.183467 1.221338 1.255953 1.312971 1.352657 1.445496 1.478674 1.596774 1.671302 22.248023 22.462382 22.503006 22.558518 22.562429 22.606461 22.655131 22.673845 22.725483 22.764519 31.393847 31.529649 41.434253 41.532688 29.118464 29.118078 22.045934 22.045844 15.955524 15.953666 15.953779 15.955081 15.953082 15.953720 15.955758 15.955459 15.953888 15.954199 2.349691 2.703223 1.814786 2.228758 1.592948 1.773238 1.676383 1.670856 1.812333 1.616969 1.625613 1.444640 1.599514 1.705306 1.396409 1.444085 1.410918 1.484076 1.433616 1.462453 1.485593 1.268558 1.268843 2.055068 2.255748 1.514000 1.485907 1.259278 1.622316 1.532420 1.406078 2.136644 1.404511 1.930511 2.234486 1.710184 1.474668 1.754095 2.209985 2.664673 1.699797 1.515255 1.892605 1.305355 1.325593 1.951899 1.220009 1.314974 1.325742 1.552722 1.453648 1.398770 1.775290 1.151306 1.931546 1.373723 1.510440 1.300358 0.961428 1.504158 1.374017 1.295868 1.645219 1.833247 2.175149 1.543449 1.790467 2.281874 1.762633 1.715437 2.055096 1.564822 1.620246 2.070695 1.899122 1.837964 1.930882 1.885551 2.033702 2.067092 2.293436 2.144453 1.974012 2.142013 2.036486 1.868777 2.458337 2.813863 2.766264 2.008597 2.337732 2.506101 2.387191 2.872494 2.453106 2.405178 2.282463 2.314859 2.437037 2.411140 2.322402 2.371487 2.345881 2.551449 2.867156 2.731145 2.792788 2.914731 2.662629 2.653745 2.810428 2.842792 2.959034 2.718333 2.873988 2.859248 2.813999 2.777691 2.630328 3.106883 2.639444 3.815923 2.827079 3.063214 3.025316 3.718544 4.769732 5.167521 57.413708 57.408079 57.407401 57.401568 57.399635 57.404453 57.399584 57.398744 57.393703 57.379182 80.073403 80.068672 105.850500 105.843863 6.419565035096D+02 PT1651.300S Sun Sep 3 01:25:25 2017 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 O O N N C C C C C C C C C C H H H H H H H H -0.197887 -0.330591 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0.51752 0.53770 0.54157 0.55489 0.57998 0.59633 0.60823 0.61699 0.62145 0.63279 0.64224 0.66026 0.66941 0.71547 0.74082 0.76422 0.77250 0.79283 0.81725 0.84147 0.86651 0.89757 0.91915 0.93789 0.94703 0.95286 0.96613 0.99488 1.01160 1.01424 1.04595 1.12037 1.13226 1.16309 1.18347 1.22134 1.25595 1.31297 1.35266 1.44550 1.47867 1.59677 1.67130 22.24802 22.46238 22.50301 22.55852 22.56243 22.60646 22.65513 22.67385 22.72548 22.76452 31.39385 31.52965 41.43425 41.53269 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82575 -18.76376 -14.09888 -14.01448 -10.03016 -9.95867 -9.95669 -9.95371 -9.94358 -9.93924 -9.92331 -9.92232 -9.91795 -9.91757 -1.03284 -0.95170 -0.88162 -0.81642 -0.78555 -0.75553 -0.69841 -0.68546 -0.62901 -0.59345 -0.58612 -0.56480 -0.51007 -0.49696 -0.48021 -0.47882 -0.43149 -0.42169 -0.40811 -0.40007 -0.39360 -0.38440 -0.37987 -0.37148 -0.35738 -0.32837 -0.32254 -0.31974 -0.31625 -0.28640 -0.24715 -0.24259 -0.22520 -0.21735 -0.21189 -0.11270 -0.06611 -0.05407 -0.02097 0.00110 0.02699 0.04730 0.08536 0.09707 0.10390 0.11566 0.12753 0.13573 0.14001 0.14522 0.15431 0.18481 0.19466 0.19881 0.21163 0.22830 0.23723 0.24222 0.24839 0.25493 0.27584 0.28264 0.29014 0.29966 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1.15981 0.83023 0.89315 0.76455 1.11072 0.98166 0.81352 0.17073 0.01666 0.27564 1.15928 0.83104 0.84291 0.71162 0.87865 1.06063 1.10207 0.12316 0.30645 0.30699 1.17434 0.81376 0.75231 0.48592 0.90282 0.92708 0.77679 -0.16843 -0.13349 0.20893 1.17435 0.81388 0.75600 0.43576 0.89989 0.92506 0.77752 -0.14403 -0.10523 0.22586 1.17439 0.81382 0.76412 0.40966 0.93720 0.86104 0.77769 0.00964 0.08660 0.22394 1.17437 0.81398 0.75374 0.57372 0.95849 0.90990 0.74762 0.11685 0.08643 0.22402 1.17436 0.81401 0.75007 0.56191 0.93951 0.91899 0.76281 0.16837 -0.01241 0.25343 1.17440 0.81401 0.75680 0.54412 0.92764 0.93336 0.74734 0.14941 0.02977 0.22431 1.17442 0.81410 0.75576 0.54309 0.91477 0.94229 0.74416 -0.03874 0.15344 0.24340 1.17443 0.81414 0.75711 0.54006 0.93534 0.92193 0.74340 0.09660 -0.00303 0.23880 1.17442 0.81415 0.76946 0.49806 0.87724 0.95747 0.74954 0.14518 0.16595 0.21849 1.17445 0.81395 0.78379 0.26681 0.87633 0.83332 0.80081 0.06535 0.10685 0.09722 0.50904 0.20371 0.51324 0.23959 0.51132 0.22408 0.51507 0.25102 0.51502 0.24947 0.51574 0.23904 0.48602 0.16726 0.45797 0.15856 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 O O N N C C C C C C C C C C H H H H H H H H -0.333332 -0.368173 -0.016673 -0.322813 0.259977 0.240915 -0.058103 -0.359107 -0.331059 -0.301175 -0.246680 -0.218792 -0.369951 0.181110 0.287249 0.247177 0.264598 0.233913 0.235508 0.245225 0.346723 0.383464 0.00000 -7.47304248e-02 2.16781058e-01 6.03608999e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1899 0.5510 1.5342 1.6412 -81.6859 -73.9029 -83.5912 11.5612 3.3705 1.2199 -1.9592 5.8237 -3.8645 11.5612 3.3705 1.2199 -54.0944 20.5489 -16.2556 7.4624 -9.8004 -13.1531 7.8503 15.9269 -4.2965 3.7125 -2550.2126 -957.9463 -155.2773 14.8518 -134.9340 32.4005 -45.9364 -70.0735 -58.5042 -561.2626 -469.9098 -222.6151 4.8474 -7.5668 1.6176 0 -644.9591302 4.279E-9 1.756E-4 -1.4566384,4.32981,-2.8731716,8.5955011,2.5058799,0.9070017 C01 [X(C10H8N2O2)] -0.0747304 0.2167811 0.603609 @ -0.000016516 -0.000104720 -0.000068554 -0.000044048 0.000191738 0.000245333 -0.000026248 -0.000165861 0.000006668 0.000629629 0.000190774 0.000229369 0.000046318 -0.000171846 0.000009741 0.000294324 -0.000501088 0.000012726 -0.000293562 0.000293342 0.000010197 0.000264587 0.000228662 0.000008341 -0.000071664 0.000254977 0.000026092 0.000153789 0.000197931 0.000024518 -0.000222442 -0.000076584 -0.000015617 0.000060113 -0.000168416 -0.000010912 0.000161091 0.000039669 0.000018188 -0.000402202 0.000100779 -0.000191963 -0.000036836 -0.000071379 -0.000014257 0.000041715 -0.000033858 -0.000024248 -0.000079195 -0.000088258 -0.000013737 0.000041786 -0.000013939 0.000000087 -0.000046597 0.000058961 -0.000000911 -0.000048477 0.000011587 -0.000007321 -0.000224561 0.000082927 0.000055701 -0.000181005 -0.000255399 -0.000299440 180.11919999999992 AuxInfo=1/0/N:11,12,8,10,9,13,5,6,7,14,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:22O1ON2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;s5;s3s5;s5;s6;s7;s8;s10s11;s3s9;s1s4s6;s8;s9;s10;s11;s12;s13;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000150138 EM64L-G09RevD.01 3-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H8N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:11,12,8,10,9,13,5,6,7,14,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:22O1ON2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;s5;s3s5;s5;s6;s7;s8;s10s11;s3s9;s1s4s6;s8;s9;s10;s11;s12;s13;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16882.inp" -scrdir="/scratch/" chk=000150138-Freq.chk nprocshared=12 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 000150138 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000621 0.000175 0.017161 0.005457 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.347196e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 814.4981804866 156 368 156 49 49 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 22 22 22 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 0 180.11919999999992 AuxInfo=1/0/N:11,12,8,10,9,13,5,6,7,14,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:22O1ON2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;s5;s3s5;s5;s6;s7;s8;s10s11;s3s9;s1s4s6;s8;s9;s10;s11;s12;s13;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.629084 0.000000 5.258257 6.511647 0.000000 2.275888 1.433698 5.100982 0.000000 3.106958 4.903527 2.502781 3.697473 0.000000 2.487718 3.753446 2.874474 2.436340 1.444721 0.000000 4.521885 6.167665 1.392141 4.849664 1.453535 2.471848 0.000000 3.032076 5.191835 3.782562 4.267852 1.434038 2.543884 2.485071 0.000000 3.648087 4.300085 2.446895 2.897968 2.451775 1.403978 2.782606 3.795219 0.000000 5.510519 7.371446 2.411003 6.121206 2.492901 3.787202 1.431249 2.850049 4.213648 0.000000 4.358597 6.556041 4.228682 5.645207 2.454695 3.803529 2.837844 1.396961 4.903847 2.450103 0.000000 5.447216 7.535778 3.695940 6.449138 2.854548 4.297149 2.452613 2.460687 5.077991 1.395625 1.431336 0.000000 4.881060 5.708993 1.345383 4.290145 2.808476 2.450010 2.340557 4.239074 1.428725 3.633757 5.030014 4.791875 0.000000 1.285179 2.400521 4.369890 1.377803 2.565443 1.496032 3.865246 3.032458 2.508824 5.056254 4.428549 5.280116 3.821031 0.000000 2.312637 4.562222 4.676674 3.897031 2.184133 2.785948 3.473603 1.093167 4.174259 3.942893 2.169972 3.455494 4.909369 2.688693 0.000000 3.896747 3.955414 3.412097 2.668441 3.457340 2.181218 3.875074 4.712755 1.094868 5.305468 5.906943 6.159374 2.182266 2.736554 4.922895 0.000000 6.530787 8.298305 2.584747 6.991792 3.467821 4.634565 2.163746 3.943576 4.802858 1.094021 3.458746 2.185902 3.925809 5.996071 5.036334 5.863095 0.000000 4.781123 7.027583 5.323665 6.288887 3.446828 4.698177 3.933172 2.159874 5.892215 3.435325 1.095416 2.188591 6.106687 5.082866 2.498029 6.853180 4.361002 0.000000 6.448911 8.578291 4.574305 7.522417 3.949753 5.392473 3.448022 3.444573 6.144400 2.164698 2.190730 1.095339 5.759651 6.350674 4.350787 7.231366 2.532095 2.511480 0.000000 5.804569 6.353078 2.078568 4.964997 3.904607 3.441599 3.322634 5.334504 2.192047 4.488496 6.088279 5.740697 1.096265 4.698811 5.995495 2.508410 4.574357 7.172848 6.649677 0.000000 3.241241 2.049613 5.010100 1.018486 4.024486 2.742284 4.968929 4.783409 2.810037 6.281455 6.105889 6.757406 4.088711 2.169609 4.574111 2.436339 7.057069 6.827004 7.828093 4.619387 0.000000 1.975752 1.015027 6.617225 1.903334 4.734846 3.752528 6.101282 4.798009 4.546660 7.212606 6.133987 7.227713 5.949106 2.263582 4.027672 4.361713 8.198912 6.501170 8.239705 6.698063 2.786841 0.000000 C10H8N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:11,12,8,10,9,13,5,6,7,14,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:22O1ON2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;s5;s3s5;s5;s6;s7;s8;s10s11;s3s9;s1s4s6;s8;s9;s10;s11;s12;s13;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2658237 0.4960026 0.3663692 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= 5050 NPrTT= 26424 LenC2= 4690 LenP2D= 16468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.35D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -644.745534929643 -644.538151234505 0.207383695138 -644.845395145230 -0.307243910725 -644.945773132489 -0.100377987259 -644.951701483979 -0.005928351490 -644.958195588059 -0.006494104080 -644.958893996191 -0.000698408132 -644.958964663066 -0.000070666875 -644.958983453885 -0.000018790818 -644.958985142328 -0.000001688443 -644.959121883283 -0.000136740955 -644.959121944779 -0.000000061496 -644.959122105658 -0.000000160880 -644.959122178574 -0.000000072915 -644.959122191036 -0.000000012463 -644.959122191913 -0.000000000877 -644.959122192007 -0.000000000094 -644.959122192027 -0.000000000020 -644.959122192031 -0.000000000004 -644.959122192 19 6.419565808700e+02 -3.133714633168e+03 1.032300749620e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017915. IVT= 94666 IEndB= 94666 NGot= 2818572288 MDV= 2743489242 LenX= 2743489242 LenY= 2743464465 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929930. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.60D-15 1.45D-09 XBig12= 5.36D+02 1.21D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.60D-15 1.45D-09 XBig12= 1.30D+02 2.66D+00. 66 vectors produced by pass 2 Test12= 7.60D-15 1.45D-09 XBig12= 9.64D-01 1.14D-01. 66 vectors produced by pass 3 Test12= 7.60D-15 1.45D-09 XBig12= 4.26D-04 2.01D-03. 56 vectors produced by pass 4 Test12= 7.60D-15 1.45D-09 XBig12= 1.06D-07 3.27D-05. 12 vectors produced by pass 5 Test12= 7.60D-15 1.45D-09 XBig12= 1.78D-11 3.99D-07. 2 vectors produced by pass 6 Test12= 7.60D-15 1.45D-09 XBig12= 2.26D-15 4.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 334 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.033 -13.572 155.814 -0.193 -1.886 56.639 382.395 -37.181 369.571 3.429 -14.385 96.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT758.800S Sun Sep 3 01:26:46 2017 -18.82575 -18.76376 -14.09888 -14.01447 -10.03016 -9.95867 -9.95669 -9.95370 -9.94358 -9.93924 -9.92330 -9.92232 -9.91794 -9.91756 -1.03284 -0.95170 -0.88162 -0.81642 -0.78554 -0.75553 -0.69841 -0.68546 -0.62901 -0.59345 -0.58612 -0.56480 -0.51007 -0.49696 -0.48021 -0.47882 -0.43149 -0.42168 -0.40811 -0.40007 -0.39360 -0.38439 -0.37986 -0.37148 -0.35738 -0.32837 -0.32254 -0.31974 -0.31624 -0.28640 -0.24715 -0.24259 -0.22519 -0.21735 -0.21189 -0.11270 -0.06611 -0.05407 -0.02097 0.00110 0.02699 0.04730 0.08536 0.09708 0.10391 0.11566 0.12754 0.13573 0.14001 0.14523 0.15431 0.18481 0.19466 0.19880 0.21165 0.22832 0.23724 0.24227 0.24839 0.25493 0.27587 0.28266 0.29016 0.29969 0.32217 0.32921 0.33800 0.34079 0.34621 0.35250 0.35788 0.36487 0.37247 0.37789 0.39337 0.39846 0.40168 0.41614 0.42380 0.42587 0.43144 0.45011 0.45949 0.47318 0.50564 0.51754 0.53770 0.54158 0.55493 0.58000 0.59633 0.60824 0.61701 0.62144 0.63279 0.64224 0.66027 0.66941 0.71548 0.74082 0.76423 0.77250 0.79284 0.81728 0.84147 0.86650 0.89756 0.91916 0.93790 0.94703 0.95287 0.96614 0.99488 1.01160 1.01424 1.04597 1.12041 1.13227 1.16307 1.18347 1.22134 1.25595 1.31297 1.35267 1.44553 1.47872 1.59678 1.67129 22.24803 22.46239 22.50301 22.55852 22.56243 22.60646 22.65513 22.67385 22.72549 22.76452 31.39384 31.52966 41.43426 41.53268 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 O O N N C C C C C C C C C C H H H H H H H H -0.333336 -0.368168 -0.016773 -0.322802 0.259964 0.240891 -0.057897 -0.359141 -0.331070 -0.301260 -0.246682 -0.218775 -0.369924 0.181120 0.287235 0.247166 0.264618 0.233917 0.235490 0.245230 0.346729 0.383469 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C C C C C C C -0.333336 0.015302 -0.016773 0.023927 0.259964 0.240891 -0.057897 -0.071906 -0.083904 -0.036642 -0.012766 0.016716 -0.124695 0.181120 0.00000 2.55095001e-02 2.95537022e-01 -5.73467586e-01 1.87033240e+02 -1.35716234e+01 1.55813771e+02 -1.93129014e-01 -1.88559141e+00 5.66385934e+01 -7.6789 0.0004 0.0005 0.0009 3.2891 9.6228 51.9507 82.4598 125.5174 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 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