Gaussian 09 GINC-KIMIK2026 CBGUSER 000291712 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.21629999999988 0 1 AuxInfo=1/0/N:18,15,16,12,13,14,11,10,8,17,9,7,6,5,4,2,3,1/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:28SO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2s3;s1;s1;s4;s6s7;;s6;s7;s10s11;s9;s9;s13;s14;s5s9;s15s16;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17347.inp" -scrdir="/scratch/" chk=000291712.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291712 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 5 6 6 7 7 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 5 6 4 4 7 17 8 10 8 11 19 13 14 17 12 20 12 21 22 15 23 16 24 18 25 18 26 27 28 1.7304 1.7589 1.2208 1.2197 1.4818 1.2911 1.3942 1.401 1.4031 1.4029 1.1005 1.4071 1.4041 1.4832 1.399 1.0928 1.3968 1.0952 1.0909 1.3956 1.089 1.3978 1.093 1.4 1.089 1.3976 1.0898 1.1053 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 2 2 3 1 1 1 8 4 4 8 6 6 7 13 13 14 6 6 12 7 7 12 10 10 11 9 9 15 9 9 16 13 13 18 14 14 18 5 5 9 15 15 16 1 4 4 4 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 15 15 15 16 16 16 17 17 17 18 18 18 6 3 7 7 17 8 10 10 8 11 11 7 19 19 14 17 17 12 20 20 12 21 21 11 22 22 15 23 23 16 24 24 18 25 25 18 26 26 9 27 27 16 28 28 102.6588 124.7565 117.4825 117.7609 118.6639 123.1301 115.5823 121.2876 119.1861 119.1918 121.622 118.1554 121.819 120.0256 119.6824 118.3688 121.9488 119.5708 120.8824 119.5468 118.9857 119.9167 121.0976 120.3785 119.8584 119.7631 119.9878 120.3493 119.6629 119.9931 119.9137 120.0932 120.172 119.9019 119.9261 120.1907 119.715 120.0943 119.5391 126.2139 114.247 119.9741 119.9672 120.0587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 6 5 5 2 2 3 3 1 1 1 1 10 10 1 1 8 8 4 4 11 11 4 4 8 8 14 14 17 17 13 13 17 17 13 13 14 14 6 6 20 20 7 7 21 21 9 9 23 23 9 9 24 24 13 13 25 25 14 14 26 26 1 1 1 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 6 6 7 7 7 7 17 17 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 17 8 10 8 11 8 11 9 27 7 19 7 19 12 20 12 20 6 19 6 19 12 21 12 21 15 23 15 23 16 24 16 24 5 27 5 27 11 22 11 22 10 22 10 22 18 25 18 25 18 26 18 26 16 28 16 28 15 28 15 28 -179.9996 -0.0126 179.9889 -179.9978 0.0021 0.0021 -179.998 -179.9993 0.0002 -179.9986 0.0019 -0.0001 -179.9996 179.9982 -0.0017 -0.0003 179.9997 -179.9997 -0.0002 0.0004 179.9999 179.9999 -0.0002 -0.0002 179.9997 -0.0001 -180.0 -179.9999 0.0002 0.0001 179.9998 179.9999 -0.0003 -179.9901 0.0104 0.0101 -179.9895 0.0005 -179.9998 -179.9995 0.0001 -0.0003 -179.9999 179.9998 0.0001 0.0001 -179.9999 180.0 0.0 0.0 -180.0 -179.9998 0.0002 -0.0001 180.0 180.0 0.0 0.0 -180.0 180.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 168 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 28 28 28 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= 8778 NPrTT= 44958 LenC2= 7382 LenP2D= 23721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.01D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00610 0.00898 0.00912 0.00986 0.01636 0.01702 0.01780 0.01904 0.02026 0.02054 0.02067 0.02078 0.02086 0.02090 0.02096 0.02101 0.02104 0.02111 0.02113 0.02118 0.02119 0.02124 0.02127 0.03132 0.09144 0.12855 0.15590 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16013 0.16019 0.16137 0.21546 0.22000 0.22006 0.22055 0.22510 0.23528 0.23886 0.24779 0.25000 0.25004 0.25005 0.25451 0.26619 0.28074 0.33103 0.33501 0.33938 0.34259 0.34467 0.34492 0.34704 0.34787 0.34857 0.34910 0.34929 0.35340 0.37689 0.41400 0.41650 0.41850 0.42683 0.44998 0.45221 0.45298 0.45704 0.45868 0.45959 0.46460 0.51856 0.69393 0.75093 0.95268 RFO step: Lambda=-4.83071421D-06. 1 2 3 0.00219598 0.00000160 0.00000000 0.00000092 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.44417 3.46696 2.44076 2.43944 2.81210 2.48563 2.66074 2.67652 2.66089 2.66736 2.06331 2.68752 2.69084 2.78546 2.66973 2.07070 2.66587 2.06407 2.06819 2.66594 2.07319 2.65881 2.06834 2.67098 2.06948 2.67888 2.06960 2.09039 2.06994 1.70316 2.16297 2.05760 2.06261 2.03766 2.12807 2.04691 2.10820 2.06309 2.07225 2.14785 2.05692 2.10947 2.11679 2.08157 2.06936 2.13225 2.09034 2.10185 2.09100 2.05611 2.09217 2.13490 2.10695 2.08383 2.09241 2.10232 2.08717 2.09369 2.09559 2.07821 2.10938 2.09347 2.09347 2.09625 2.10086 2.09027 2.09206 2.10499 2.15831 2.01989 2.09255 2.09576 2.09488 -3.12726 0.01980 -3.12392 3.13860 -0.00176 -0.00294 3.13989 -3.13922 0.00353 3.13983 -0.00257 0.00044 3.14122 -3.13922 0.00281 0.00027 -3.14088 -3.14133 0.00108 -0.00102 3.14138 3.14115 -0.00058 0.00085 -3.14087 -0.00082 3.14125 3.14069 -0.00042 0.00029 -3.14106 -3.14121 0.00061 -3.12860 0.01193 0.01291 -3.12975 -0.00045 3.14158 3.14071 -0.00045 -0.00009 3.14106 -3.14155 -0.00039 0.00074 -3.14118 -3.14133 -0.00007 0.00030 -3.14146 -3.14153 -0.00011 -0.00014 3.14116 -3.14140 -0.00011 -0.00038 3.14151 3.14138 0.00009 0.00073 -0.00037 -0.00025 -0.00029 0.00016 0.00013 0.00020 0.00056 0.00040 0.00028 -0.00019 0.00023 0.00022 0.00006 0.00046 0.00005 0.00000 0.00008 0.00006 0.00038 0.00018 0.00043 0.00004 0.00047 0.00014 0.00040 0.00013 0.00008 0.00014 -0.00022 0.00002 0.00001 -0.00003 -0.00001 0.00031 0.00003 -0.00033 0.00007 0.00007 -0.00014 0.00028 -0.00009 -0.00018 0.00011 -0.00005 -0.00006 0.00011 -0.00008 -0.00003 0.00009 -0.00003 -0.00006 -0.00001 0.00008 -0.00007 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00004 0.00005 -0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00028 -0.00015 -0.00016 -0.00004 -0.00005 -0.00001 -0.00005 0.00004 0.00002 0.00003 -0.00003 -0.00005 0.00006 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00012 -0.00002 0.00002 0.00001 -0.00008 -0.00001 -0.00005 0.00006 0.00009 0.00004 -0.00013 0.00003 0.00005 -0.00008 0.00001 0.00000 -0.00002 -0.00005 0.00004 0.00001 0.00010 -0.00004 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00008 -0.00005 0.00000 0.00000 0.00000 0.00018 -0.00002 -0.00002 0.00025 0.00026 -0.00026 -0.00026 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00325 -0.00096 -0.00014 -0.00019 -0.00027 0.00022 0.00030 0.00104 0.00079 0.00056 -0.00056 0.00038 0.00040 0.00004 0.00091 0.00011 -0.00017 0.00023 0.00015 0.00067 0.00046 0.00075 0.00012 0.00088 0.00035 0.00074 0.00032 0.00015 0.00033 -0.00040 -0.00020 0.00017 0.00003 -0.00080 0.00112 0.00004 -0.00116 0.00029 0.00027 -0.00056 0.00104 -0.00026 -0.00078 0.00034 -0.00017 -0.00017 0.00052 -0.00040 -0.00013 0.00025 -0.00006 -0.00019 -0.00008 0.00049 -0.00041 -0.00019 0.00019 0.00000 -0.00006 0.00005 0.00001 0.00002 -0.00014 0.00012 -0.00012 -0.00007 0.00019 0.00002 0.00003 -0.00004 0.00000 -0.00003 0.00003 -0.00064 0.00143 0.00140 0.00011 0.00000 -0.00046 -0.00058 0.00111 0.00046 -0.00011 0.00001 -0.00008 0.00004 0.00001 0.00014 -0.00002 0.00012 0.00001 -0.00011 0.00013 0.00001 0.00004 0.00024 -0.00008 0.00012 -0.00006 -0.00001 -0.00028 -0.00023 0.00000 0.00002 0.00023 0.00024 0.00052 0.00112 0.00029 0.00090 0.00007 0.00001 -0.00006 -0.00012 -0.00002 0.00004 -0.00022 -0.00016 0.00008 0.00003 0.00003 -0.00002 0.00004 -0.00003 0.00002 -0.00005 -0.00004 0.00000 0.00001 0.00005 -0.00002 -0.00006 0.00005 0.00000 0.00318 -0.00124 -0.00029 -0.00034 -0.00031 0.00017 0.00029 0.00099 0.00083 0.00058 -0.00053 0.00035 0.00035 0.00010 0.00090 0.00010 -0.00020 0.00024 0.00014 0.00065 0.00044 0.00075 0.00011 0.00086 0.00034 0.00071 0.00031 0.00015 0.00032 -0.00052 -0.00023 0.00020 0.00003 -0.00088 0.00111 -0.00001 -0.00110 0.00038 0.00031 -0.00069 0.00106 -0.00021 -0.00086 0.00036 -0.00017 -0.00019 0.00048 -0.00036 -0.00012 0.00034 -0.00010 -0.00024 -0.00009 0.00050 -0.00041 -0.00020 0.00021 -0.00001 -0.00006 0.00007 -0.00001 0.00002 -0.00014 0.00012 -0.00012 -0.00007 0.00019 -0.00002 0.00011 -0.00009 0.00000 -0.00003 0.00004 -0.00046 0.00141 0.00138 0.00037 0.00026 -0.00073 -0.00084 0.00110 0.00046 -0.00012 0.00001 -0.00010 0.00003 0.00001 0.00015 -0.00001 0.00013 0.00003 -0.00010 0.00014 0.00001 0.00004 0.00024 -0.00008 0.00012 -0.00006 -0.00002 -0.00027 -0.00023 0.00000 0.00002 0.00022 0.00024 0.00052 0.00111 0.00030 0.00090 0.00007 0.00001 -0.00006 -0.00013 -0.00003 0.00004 -0.00024 -0.00017 0.00008 0.00003 0.00004 -0.00001 0.00004 -0.00003 0.00002 -0.00005 -0.00004 0.00000 0.00001 0.00006 -0.00002 -0.00007 0.00005 0.00000 3.44735 3.46572 2.44047 2.43909 2.81179 2.48581 2.66104 2.67751 2.66172 2.66793 2.06278 2.68787 2.69119 2.78556 2.67063 2.07080 2.66567 2.06431 2.06833 2.66659 2.07363 2.65956 2.06846 2.67184 2.06981 2.67959 2.06991 2.09054 2.07026 1.70264 2.16274 2.05780 2.06264 2.03678 2.12918 2.04691 2.10710 2.06347 2.07256 2.14716 2.05799 2.10927 2.11593 2.08193 2.06919 2.13206 2.09081 2.10149 2.09088 2.05645 2.09207 2.13466 2.10686 2.08432 2.09200 2.10213 2.08738 2.09368 2.09554 2.07828 2.10937 2.09349 2.09333 2.09636 2.10073 2.09020 2.09225 2.10497 2.15842 2.01979 2.09255 2.09572 2.09491 -3.12772 0.02121 -3.12254 3.13896 -0.00151 -0.00366 3.13905 -3.13812 0.00398 3.13971 -0.00256 0.00034 3.14125 -3.13921 0.00296 0.00026 -3.14076 -3.14130 0.00098 -0.00088 3.14140 3.14119 -0.00034 0.00077 -3.14075 -0.00088 3.14123 3.14042 -0.00065 0.00030 -3.14104 -3.14099 0.00086 -3.12808 0.01304 0.01321 -3.12885 -0.00037 3.14158 3.14065 -0.00058 -0.00013 3.14110 3.14140 -0.00056 0.00082 -3.14115 -3.14129 -0.00008 0.00034 -3.14149 -3.14151 -0.00016 -0.00017 3.14116 -3.14139 -0.00005 -0.00041 3.14144 3.14143 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000727 0.000152 0.007207 0.002196 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.026986e-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 R24 R25 R26 R27 R28 R29 1 1 2 3 4 5 6 6 7 7 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 5 6 4 4 7 17 8 10 8 11 19 13 14 17 12 20 12 21 22 15 23 16 24 18 25 18 26 27 28 1.8226 1.8346 1.2916 1.2909 1.4881 1.3153 1.408 1.4164 1.4081 1.4115 1.0919 1.4222 1.4239 1.474 1.4128 1.0958 1.4107 1.0923 1.0944 1.4108 1.0971 1.407 1.0945 1.4134 1.0951 1.4176 1.0952 1.1062 1.0954 -DE/DX = 0.0007|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 2 2 3 1 1 1 8 4 4 8 6 6 7 13 13 14 6 6 12 7 7 12 10 10 11 9 9 15 9 9 16 13 13 18 14 14 18 5 5 9 15 15 16 1 4 4 4 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 15 15 15 16 16 16 17 17 17 18 18 18 6 3 7 7 17 8 10 10 8 11 11 7 19 19 14 17 17 12 20 20 12 21 21 11 22 22 15 23 23 16 24 24 18 25 25 18 26 26 9 27 27 16 28 28 97.5838 123.9291 117.892 118.1788 116.7496 121.9294 117.2794 120.7911 118.2064 118.731 123.0626 117.853 120.864 121.2829 119.2653 118.5658 122.169 119.7674 120.4269 119.8057 117.8064 119.8727 122.3209 120.7194 119.3944 119.8862 120.4543 119.5861 119.9595 120.0687 119.0725 120.8587 119.9469 119.947 120.106 120.3703 119.7636 119.8661 120.6069 123.6621 115.731 119.8944 120.078 120.0275 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 5 5 2 2 3 3 1 1 1 1 10 10 1 1 8 8 4 4 11 11 4 4 8 8 14 14 17 17 13 13 17 17 13 13 14 14 6 6 20 20 7 7 21 21 9 9 23 23 9 9 24 24 13 13 25 25 14 14 26 1 1 1 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 6 6 7 7 7 7 17 17 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 17 8 10 8 11 8 11 9 27 7 19 7 19 12 20 12 20 6 19 6 19 12 21 12 21 15 23 15 23 16 24 16 24 5 27 5 27 11 22 11 22 10 22 10 22 18 25 18 25 18 26 18 26 16 28 16 28 15 28 15 -179.1788 1.1344 -178.9875 179.8284 -0.101 -0.1682 179.9023 -179.8641 0.202 179.899 -0.1475 0.0252 179.9787 -179.864 0.1611 0.0156 -179.9594 -179.9849 0.0618 -0.0587 179.988 179.9747 -0.0331 0.0489 -179.9589 -0.0468 179.9805 179.9484 -0.0243 0.0169 -179.9697 -179.9782 0.0352 -179.2554 0.6835 0.7397 -179.3214 -0.0257 179.9991 179.9494 -0.0257 -0.0054 179.9696 180.0026 -0.0224 0.0424 -179.9764 -179.985 -0.0037 0.0173 -179.9926 -179.9964 -0.0063 -0.0078 179.975 -179.9891 -0.0062 -0.022 179.9951 179.9879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.21629999999988 AuxInfo=1/0/N:18,15,16,12,13,14,11,10,8,17,9,7,6,5,4,2,3,1/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:28SO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2s3;s1;s1;s4;s6s7;;s6;s7;s10s11;s9;s9;s13;s14;s5s9;s15s16;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.332253 0.000000 5.353004 2.162357 0.000000 5.266076 1.220795 1.219713 0.000000 1.730401 6.357821 4.848802 5.163046 0.000000 1.758891 4.713142 4.129868 3.756753 2.724327 0.000000 4.055878 2.314201 2.316672 1.481764 4.345660 2.399729 0.000000 2.778158 3.574371 2.737975 2.488367 2.946492 1.394234 1.403089 0.000000 4.003116 8.045742 6.145554 6.826954 2.398948 5.102876 6.371913 5.051831 0.000000 2.680428 4.947008 4.955330 4.265940 4.029737 1.401017 2.784183 2.436312 6.428207 0.000000 4.552673 2.733075 3.575521 2.488314 5.279466 2.796774 1.402941 2.449709 7.489789 2.425800 0.000000 3.998213 4.128433 4.727594 3.765804 5.140702 2.419605 2.412146 2.815597 7.502838 1.398977 1.396780 0.000000 5.086112 9.448009 7.520700 8.230279 3.653837 6.377124 7.768621 6.432809 1.407066 7.648948 8.857893 8.794528 0.000000 4.593916 7.335287 5.283827 6.146777 2.863554 5.258830 5.989181 4.826861 1.404148 6.654100 7.255201 7.529594 2.430678 0.000000 6.372428 10.129973 8.082506 8.934303 4.823314 7.529301 8.667877 7.403645 2.427075 8.852971 9.852937 9.924357 1.395644 2.799974 0.000000 5.990087 8.203495 6.065820 7.070080 4.259754 6.614043 7.124282 6.067315 2.426455 8.013946 8.448131 8.828655 2.799682 1.397776 2.422469 0.000000 2.608533 7.583983 5.941721 6.375055 1.291085 3.949408 5.628215 4.232939 1.483194 5.178407 6.566529 6.366881 2.482520 2.524991 3.769898 3.799416 0.000000 6.755738 9.574356 7.447856 8.424843 5.067686 7.632824 8.388533 7.249744 2.802551 9.014978 9.673351 9.941529 2.423168 2.423209 1.399969 1.397622 4.285270 0.000000 2.984627 3.908483 2.429543 2.697961 2.480275 2.184706 2.173722 1.100504 4.233879 3.442119 3.441536 3.915969 5.639133 3.824191 6.496664 5.010427 3.677134 6.235684 0.000000 2.797647 6.016284 6.028271 5.358699 4.415748 2.174561 3.876952 3.427625 6.777896 1.092790 3.411589 2.158500 7.882794 7.204703 9.166286 8.594024 5.406109 9.482490 4.349118 0.000000 5.647783 2.422013 3.903825 2.693951 6.331156 3.891822 2.168000 3.435830 8.485588 3.424626 1.095168 2.174986 9.868633 8.155885 10.815455 9.286335 7.621576 10.556484 4.334922 4.323066 0.000000 4.840081 4.794720 5.691016 4.643236 6.127227 3.408923 3.403217 3.906474 8.511769 2.160266 2.157271 1.090883 9.772585 8.595390 10.938209 9.906100 7.316662 11.000131 5.006852 2.480979 2.503978 0.000000 5.127431 10.107919 8.281047 8.887477 3.972210 6.618703 8.272455 6.891315 2.171217 7.787215 9.251568 9.026896 1.088995 3.420608 2.153617 3.888656 2.686985 3.407490 6.222504 7.870304 10.301096 9.943497 0.000000 4.212625 6.245618 4.191772 5.062352 2.564142 4.536147 4.979876 3.905313 2.167279 5.934823 6.288453 6.680865 3.421923 1.093025 3.893000 2.163467 2.751726 3.413799 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0.36560 0.37407 0.37686 0.38433 0.38769 0.39309 0.39463 0.40066 0.40933 0.41531 0.41829 0.42302 0.44149 0.44819 0.45830 0.46674 0.48055 0.48604 0.49950 0.50987 0.53052 0.53997 0.55798 0.57195 0.58243 0.58745 0.59091 0.59124 0.60887 0.61820 0.63277 0.64245 0.64668 0.66905 0.68046 0.68719 0.69795 0.71283 0.72359 0.73568 0.75976 0.78634 0.82727 0.84859 0.85362 0.89941 0.90342 0.90578 0.93144 0.93677 0.94971 0.97522 0.99291 1.00364 1.02941 1.03912 1.06998 1.10269 1.10791 1.14330 1.16354 1.19246 1.24410 1.25013 1.28034 1.34383 1.35802 1.43097 1.44530 1.48532 1.56930 1.80251 5.07309 5.12184 5.29196 7.40924 22.24875 22.27052 22.50423 22.53462 22.54264 22.54929 22.58360 22.63319 22.65193 22.67262 22.68223 22.76467 22.78529 31.33655 31.48624 41.46917 41.59394 191.67029 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.13469 -18.79729 -18.79693 -14.22153 -14.03868 -9.97094 -9.96195 -9.96099 -9.93777 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5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74106 1.22733 0.97787 1.00704 1.09847 0.83499 1.78956 1.79586 1.81069 0.21152 0.21104 0.20875 0.59696 0.67432 0.85990 0.25085 0.44888 0.89260 1.13260 0.85893 0.98216 0.90731 0.99264 1.31166 1.04501 0.20730 0.39379 0.35254 1.13260 0.85893 0.98237 0.90533 1.05293 1.24791 1.04914 0.24163 0.35644 0.35442 1.15950 0.83051 0.90135 0.56229 0.96695 1.03360 0.98239 0.04889 0.19134 0.29099 1.15990 0.83011 0.88827 0.89069 0.96044 1.03868 0.88375 0.08236 0.32280 0.32966 1.17433 0.81395 0.74893 0.63284 0.88461 0.93647 0.81133 -0.03600 -0.06458 0.25991 1.17437 0.81390 0.76841 0.35450 0.96136 0.78208 0.84043 -0.24883 -0.03178 0.22661 1.17430 0.81399 0.74818 0.57510 0.95137 0.92550 0.76183 0.07248 0.06973 0.18759 1.17436 0.81397 0.76110 0.39263 0.91358 0.91346 0.78624 -0.17877 -0.21148 0.20592 1.17435 0.81408 0.75406 0.53534 0.91030 0.94836 0.76864 -0.02726 0.17805 0.21883 1.17435 0.81408 0.75455 0.54792 0.94555 0.92591 0.75835 0.15026 0.08843 0.21842 1.17439 0.81413 0.75755 0.51029 0.93696 0.92589 0.75775 0.06316 0.00254 0.23012 1.17437 0.81404 0.75453 0.53743 0.92287 0.94266 0.75985 0.04299 0.18687 0.24809 1.17437 0.81401 0.75500 0.54985 0.96076 0.91400 0.74711 0.17185 0.04486 0.21643 1.17438 0.81414 0.75668 0.50649 0.94465 0.91887 0.75967 0.14707 -0.03333 0.23584 1.17439 0.81412 0.75710 0.51146 0.92088 0.94632 0.75363 -0.04514 0.14955 0.23875 1.17440 0.81408 0.77021 0.51073 0.88482 0.95205 0.75288 0.01250 0.21236 0.20312 1.17440 0.81414 0.75903 0.51114 0.93456 0.93072 0.74991 0.06074 0.06504 0.23250 0.49700 0.18122 0.51423 0.23312 0.50659 0.20818 0.51567 0.24055 0.51883 0.25021 0.51254 0.22003 0.51869 0.24703 0.51778 0.24387 0.51332 0.26413 0.51832 0.24482 -2.3426 4.3914 0.6292 5.0168 -92.2697 -108.3488 -115.7862 15.4283 0.5667 -0.9254 13.1985 -2.8805 -10.3180 15.4283 0.5667 -0.9254 -56.8881 -17.0473 44.5025 -35.0270 46.3480 26.5915 19.6037 -23.4426 23.6369 -13.3457 -6655.4248 -1921.5447 -182.3170 168.2924 190.3477 9.2769 -89.2066 216.4392 -74.7900 -1490.3515 -1387.3715 -375.6817 -43.3149 100.3250 -89.6793 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.21629999999988 AuxInfo=1/0/N:18,15,16,12,13,14,11,10,8,17,9,7,6,5,4,2,3,1/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:28SO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2s3;s1;s1;s4;s6s7;;s6;s7;s10s11;s9;s9;s13;s14;s5s9;s15s16;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.471634 0.000000 5.407470 2.279452 0.000000 5.326482 1.291593 1.290896 0.000000 1.822575 6.322957 4.690156 5.048966 0.000000 1.834636 4.794652 4.172265 3.768729 2.751411 0.000000 4.131528 2.383467 2.386444 1.488097 4.283999 2.411996 0.000000 2.842660 3.644396 2.765140 2.485533 2.885552 1.408005 1.408083 0.000000 4.088721 7.971017 5.921326 6.687693 2.424268 5.157275 6.314090 5.015439 0.000000 2.784577 5.017524 5.016915 4.279145 4.101012 1.416351 2.791056 2.455659 6.523996 0.000000 4.669920 2.772490 3.653883 2.495225 5.280243 2.836640 1.411504 2.478636 7.491963 2.454016 0.000000 4.112850 4.181998 4.802569 3.777837 5.184662 2.447206 2.416656 2.838579 7.562245 1.412760 1.410716 0.000000 5.162432 9.384179 7.303053 8.103640 3.693652 6.443274 7.727049 6.410449 1.422172 7.765353 8.880505 8.877627 0.000000 4.724341 7.225900 5.030444 5.988430 2.902791 5.330857 5.925416 4.805780 1.423932 6.746530 7.237803 7.573136 2.455624 0.000000 6.476246 10.055491 7.859906 8.809636 4.880321 7.615788 8.636226 7.401518 2.458990 8.981260 9.877997 10.013050 1.410755 2.833430 0.000000 6.128012 8.079531 5.810318 6.914279 4.307943 6.697759 7.069224 6.062968 2.452507 8.113485 8.430728 8.874864 2.824213 1.406982 2.450434 0.000000 2.685128 7.549343 5.759651 6.262572 1.315340 4.002098 5.585057 4.194097 1.474001 5.288247 6.594516 6.448860 2.489980 2.536774 3.792190 3.816730 0.000000 6.886823 9.474040 7.212088 8.289232 5.128187 7.727402 8.352035 7.256019 2.837162 9.136597 9.681447 10.014546 2.445155 2.450718 1.413421 1.417602 4.310622 0.000000 3.003082 3.987279 2.443030 2.704972 2.348591 2.179895 2.184378 1.091856 4.143356 3.448569 3.466018 3.930415 5.561981 3.772446 6.452430 4.991025 3.563773 6.216750 0.000000 2.894560 6.089232 6.089620 5.374910 4.528516 2.186031 3.886817 3.447980 6.923222 1.095767 3.442832 2.176132 8.053295 7.342225 9.347709 8.738938 5.567822 9.653570 4.354926 0.000000 5.762087 2.430183 3.976712 2.694710 6.313561 3.928448 2.172825 3.455963 8.457266 3.456574 1.092260 2.197915 9.861080 8.097169 10.803205 9.220708 7.628619 10.519085 4.351611 4.361905 0.000000 4.954652 4.849007 5.777516 4.665238 6.186912 3.435777 3.415294 3.932958 8.588817 2.170594 2.174063 1.094440 9.877092 8.650273 11.045685 9.961624 7.420168 11.086381 5.024808 2.494596 2.540172 0.000000 5.166148 10.058466 8.075284 8.767676 4.001904 6.669555 8.231088 6.858996 2.183312 7.900125 9.281317 9.115059 1.097086 3.449445 2.177074 3.921296 2.690295 3.439403 6.127836 8.039910 10.307194 10.057466 0.000000 4.349938 6.133092 3.939985 4.900720 2.590126 4.603037 4.909733 3.884559 2.177196 6.008987 6.256678 6.704939 3.443235 1.094521 3.927888 2.181134 2.755979 3.447730 2.811085 6.717058 7.073326 7.794835 4.347774 0.000000 7.336979 11.149663 8.954154 9.901927 5.836993 8.587130 9.702826 8.445917 3.450096 9.927403 10.924510 11.006862 2.175314 3.928550 1.095120 3.444068 4.664311 2.179420 7.518535 10.228539 11.865123 12.022827 2.505310 5.023004 0.000000 6.790015 7.796372 5.522245 6.724187 4.977901 7.105548 7.108847 6.277629 3.444270 8.503688 8.508965 9.115421 3.919395 2.170002 3.441834 1.095185 4.703193 2.180659 5.186244 9.229079 9.199584 10.209675 5.016479 2.512086 4.348032 0.000000 2.838243 8.458204 6.779643 7.185472 2.137003 4.482878 6.365746 4.957678 2.193650 5.613154 7.236966 6.894591 2.646396 3.493549 4.055340 4.645948 1.106188 4.873978 4.483968 5.680976 8.305667 7.783038 2.372315 3.843366 4.731779 5.616618 0.000000 7.974164 10.205119 7.926694 9.068801 6.203519 8.762955 9.250593 8.218924 3.932523 10.176603 10.607667 11.009717 3.438174 3.441247 2.179322 2.182544 5.405953 1.095364 7.157399 10.721923 11.402884 12.089649 4.344738 4.352075 2.511709 2.511115 5.948376 0.000000 0.6416419 0.1788195 0.1398579 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= 198 198 198 198 198 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 44958 LenC2= 7386 LenP2D= 23670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.52D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 199 199 199 199 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1157.75939228451 -1157.34165081274 0.417741471768 -1151.95067573541 5.390975077335 -1157.87202767889 -5.921351943488 -1158.16132451475 -0.289296835859 -1158.18702621505 -0.025701700302 -1158.20266331863 -0.015637103572 -1158.20535454574 -0.002691227118 -1158.20645096856 -0.001096422813 -1158.20700020391 -0.000549235358 -1158.20718467660 -0.000184472687 -1158.20722890968 -0.000044233082 -1158.20723911092 -0.000010201240 -1158.20722550916 0.000013601765 -1158.20722542053 0.000000088628 -1158.20722566513 -0.000000244600 -1158.20722573569 -0.000000070557 -1158.20722578137 -0.000000045683 -1158.20722578879 -0.000000007418 -1158.20722578910 -0.000000000312 -1158.20722578913 -0.000000000027 -1158.20722578915 -0.000000000020 -1158.20722579 22 1.154658582011e+03 -5.233581365020e+03 1.663052052711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.21636295e-01 1.72772049e+00 2.47527751e-01 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 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.006919569 0.042627762 0.005073486 0.088462155 -0.034455918 -0.009448337 -0.082822975 -0.049508501 -0.000068041 -0.004927839 0.068558638 0.007776102 0.009639553 -0.023731101 -0.003189310 0.004831533 -0.008889970 -0.001262806 -0.001835068 0.013845221 0.001656175 -0.005780809 -0.017842446 -0.001589363 0.011078356 0.016142143 0.001045836 0.006492157 0.008764172 0.000530088 0.012899142 -0.011403836 -0.002070936 0.005662562 0.005824061 0.000294112 -0.002331984 0.005566811 0.000715459 0.009751998 -0.009190450 -0.001596464 -0.010862112 0.002062085 0.000891689 0.007856053 -0.007884971 -0.001325741 -0.029879203 -0.006692907 0.001193835 -0.010711890 -0.006275799 -0.000000640 0.003037716 0.004569387 0.000293561 -0.001204854 0.002085479 0.000295843 -0.001701492 -0.000387336 0.000060072 0.001728020 0.001591773 0.000061768 -0.000430095 0.005575307 0.000638282 0.001266918 0.001615045 0.000091029 -0.004296671 0.001067911 0.000391846 0.000936557 -0.003674444 -0.000459611 0.003252208 0.003048983 0.000125606 -0.003190371 -0.003007099 -0.000123541 0.088462155 0.018579362 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1158.22773002460 -1158.22795576488 -0.000225740278 -1158.22792345688 0.000032307996 -1158.22796657687 -0.000043119985 -1158.22796834249 -0.000001765620 -1158.22792582840 0.000042514089 -1158.22791930241 0.000006525991 -1158.22792613966 -0.000006837255 -1158.22792622001 -0.000000080349 -1158.22792642078 -0.000000200773 -1158.22792645007 -0.000000029285 -1158.22792645055 -0.000000000486 -1158.22792645062 -0.000000000070 -1158.22792645062 0.000000000005 -1158.22792645 14 1.153550851096e+03 -5.202682796011e+03 1.648440274519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.134105 -18.799923 -18.799813 -14.210195 -14.045562 -9.978092 -9.967069 -9.965913 -9.942200 -9.938739 -9.936975 -9.935401 -9.935157 -9.925494 -9.922586 -9.921731 -9.919567 -9.918547 -7.734172 -5.757719 -5.752720 -5.743118 -1.108727 -0.953302 -0.869555 -0.822518 -0.791597 -0.754978 -0.728451 -0.703450 -0.690001 -0.664548 -0.646303 -0.592060 -0.570460 -0.559908 -0.533913 -0.517205 -0.498086 -0.473416 -0.467395 -0.463093 -0.459743 -0.445781 -0.427456 -0.418111 -0.409427 -0.404496 -0.387281 -0.385524 -0.378412 -0.369929 -0.357726 -0.352788 -0.331517 -0.326348 -0.321569 -0.314022 -0.283825 -0.268264 -0.260374 -0.256339 -0.244569 -0.244097 -0.240993 -0.236795 -0.204146 -0.137831 -0.100074 -0.060800 -0.057901 -0.051321 -0.049363 -0.012938 0.001538 0.065212 0.076945 0.091924 0.092307 0.101429 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22.265225 22.494341 22.526893 22.537828 22.543027 22.577423 22.623117 22.641092 22.664251 22.671739 22.747358 22.763926 31.342557 31.473164 41.448979 41.553631 191.641679 121.096214 29.116753 29.116917 22.046890 22.046512 15.954355 15.954945 15.954295 15.955123 15.955822 15.954522 15.954888 15.953022 15.954997 15.956197 15.955934 15.955714 15.954743 18.394032 17.453449 17.461552 17.474927 2.498966 2.821462 1.981061 1.587614 1.532172 1.872920 1.772166 1.660270 1.617553 2.058323 1.943097 1.600284 1.542367 1.499449 2.057257 1.532629 1.679245 1.104308 1.710459 1.717488 1.673427 1.758887 1.907322 1.561219 1.308920 1.440242 1.200386 1.442668 1.687699 1.119664 1.034088 1.497685 1.594279 1.193712 1.527186 1.380587 1.302461 2.354909 1.347206 2.377949 1.273395 1.962995 1.165490 2.527600 1.724564 2.438432 1.580865 1.550516 2.287855 1.402605 1.802438 1.589658 2.532307 2.887832 1.836956 1.265604 1.605623 1.382109 1.647538 1.353710 1.193223 1.455195 1.256715 1.554426 1.636029 1.679323 1.766966 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57.388959 57.397747 57.396390 57.382654 57.381907 80.066813 80.067213 105.851770 105.838563 495.235466 1.153550851096D+03 PT1494.100S 2018-04-10T21:07:32.000+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 24 25 26 27 28 S O O N N C C C C C C C C C C C C C H H H H H H H H H H 0.362312 -0.183957 -0.181696 0.032180 -0.386662 -0.161779 0.358937 -0.280057 0.429000 -0.274756 -0.377806 -0.172781 -0.383700 -0.348244 -0.224466 -0.221065 -0.287164 -0.232185 0.321779 0.252642 0.285233 0.243785 0.230961 0.267429 0.234281 0.238357 0.222553 0.236868 0.00000 -9.97809 -9.96707 -9.96591 -9.94220 -9.93874 -9.93698 -9.93540 -9.93516 -9.92549 -9.92259 -9.92173 -9.91957 -9.91855 -7.73417 -5.75772 -5.75272 -5.74312 -1.10873 -0.95330 -0.86956 -0.82252 -0.79160 -0.75498 -0.72845 -0.70345 -0.69000 -0.66455 -0.64630 -0.59206 -0.57046 -0.55991 -0.53391 -0.51720 -0.49809 -0.47342 -0.46739 -0.46309 -0.45974 -0.44578 -0.42746 -0.41811 -0.40943 -0.40450 -0.38728 -0.38552 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201 202 203 204 205 206 207 208 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.13410 -18.79992 -18.79981 -14.21020 -14.04556 -9.97809 -9.96707 -9.96591 -9.94220 -9.93874 -9.93698 -9.93540 -9.93516 -9.92549 -9.92259 -9.92173 -9.91957 -9.91855 -7.73417 -5.75772 -5.75272 -5.74312 -1.10873 -0.95330 -0.86956 -0.82252 -0.79160 -0.75498 -0.72845 -0.70345 -0.69000 -0.66455 -0.64630 -0.59206 -0.57046 -0.55991 -0.53391 -0.51720 -0.49809 -0.47342 -0.46739 -0.46309 -0.45974 -0.44578 -0.42746 -0.41811 -0.40943 -0.40450 -0.38728 -0.38552 -0.37841 -0.36993 -0.35773 -0.35279 -0.33152 -0.32635 -0.32157 -0.31402 -0.28382 -0.26826 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-0.48370 -0.33552 0.37882 -0.69869 -0.52138 0.50233 0.18048 -0.52335 -1.77249 0.08352 -0.23659 2.71643 1.04926 -0.33899 -2.12591 0.67244 0.99003 0.56867 0.19902 -1.34101 -1.89754 0.11216 -0.02475 0.00039 -0.00947 0.02811 -0.02822 -0.01291 -0.06774 0.11039 0.00806 -0.01336 -0.01663 -0.07253 -0.00176 0.04983 0.00754 0.02939 0.00794 0.03715 0.00034 -0.00803 -0.00008 0.00021 -0.00563 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74110 1.22726 0.97886 1.00663 1.10276 0.85539 1.78874 1.79363 1.81106 0.21201 0.21174 0.20911 0.57964 0.63813 0.85890 0.30697 0.46906 0.92431 1.13276 0.85882 0.99133 0.93082 0.96851 1.27827 1.03859 0.23580 0.40250 0.36954 1.13276 0.85882 0.99154 0.92924 0.98871 1.25328 1.04379 0.24628 0.38929 0.37190 1.15968 0.83046 0.89572 0.64902 0.94008 1.00623 0.95835 0.04845 0.18086 0.30919 1.16010 0.82995 0.90054 0.91454 0.96209 0.96838 0.87415 0.10357 0.32027 0.32954 1.17443 0.81398 0.74534 0.66176 0.86224 0.91646 0.79738 -0.02280 -0.05768 0.25827 1.17441 0.81392 0.76800 0.36782 0.96080 0.76814 0.83979 -0.23941 -0.05921 0.22508 1.17432 0.81398 0.75152 0.58101 0.95781 0.91867 0.75349 0.07077 0.05038 0.18763 1.17438 0.81400 0.76025 0.40526 0.90827 0.90828 0.78539 -0.18693 -0.21113 0.21263 1.17439 0.81410 0.75517 0.54624 0.90144 0.94604 0.76152 -0.03690 0.17989 0.22368 1.17437 0.81409 0.75566 0.55633 0.93967 0.92348 0.75436 0.13997 0.09266 0.21811 1.17441 0.81415 0.75763 0.52032 0.93301 0.91710 0.75534 0.07497 -0.00281 0.23335 1.17441 0.81406 0.75449 0.55343 0.91406 0.93810 0.75249 0.04079 0.17835 0.25023 1.17440 0.81403 0.75539 0.56103 0.95850 0.90630 0.74072 0.16999 0.04462 0.21893 1.17441 0.81416 0.75651 0.51842 0.93982 0.91163 0.75504 0.14347 -0.03257 0.23974 1.17442 0.81414 0.75708 0.52351 0.91244 0.94308 0.74859 -0.04148 0.14342 0.24140 1.17443 0.81407 0.77303 0.51466 0.88168 0.95260 0.74322 0.00901 0.20403 0.21164 1.17444 0.81416 0.75920 0.52597 0.92687 0.92601 0.74172 0.05708 0.06458 0.23691 0.49837 0.16759 0.51283 0.23754 0.50648 0.20500 0.51376 0.24470 0.51509 0.25807 0.51154 0.22139 0.51546 0.25212 0.51485 0.24847 0.51249 0.26234 0.51524 0.25030 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O N N C C C C C C C C C C C C C H H H H H H H H H H 0.284701 -0.206947 -0.205615 0.021945 -0.363134 -0.149377 0.380654 -0.259590 0.429587 -0.265567 -0.368712 -0.177472 -0.370392 -0.343904 -0.220644 -0.216603 -0.278373 -0.226945 0.334035 0.249630 0.288525 0.241544 0.226840 0.267073 0.232428 0.236679 0.225173 0.234461 0.00000 -1.03955624e+00 1.77111647e+00 2.81782723e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6423 4.5017 0.7162 5.2688 -88.6360 -108.8274 -116.8918 16.3044 0.8864 -1.3314 16.1491 -4.0423 -12.1067 16.3044 0.8864 -1.3314 -52.8282 -21.7407 44.7975 -35.9664 43.0645 25.5133 20.0396 -25.3650 25.4741 -12.9192 -6471.5393 -2017.8826 -188.3114 130.2705 195.9730 -19.0144 -97.0537 217.7932 -82.0798 -1484.7064 -1389.5143 -399.4460 -47.1116 103.4613 -102.7473 0 -1158.2279265 4.405E-9 2.386E-4 12.0064324,-3.0053692,-9.0010633,12.1219145,0.6590314,-0.9898348 C01 [X(C13H10N2O2S1)] -1.0395562 1.7711165 0.2817827 @ 0.000788666 0.000546605 0.000008679 -0.000220703 0.000112690 0.000037725 0.000242432 0.000161728 0.000015671 -0.000000495 -0.000431919 -0.000049452 -0.000270046 -0.000610237 -0.000065858 -0.001352204 0.000132159 0.000095037 0.000040922 -0.000483346 -0.000069019 -0.000046761 0.000145809 0.000028516 0.000034254 0.000035894 0.000026541 0.000169118 0.000209487 0.000007431 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AuxInfo=1/0/N:18,15,16,12,13,14,11,10,8,17,9,7,6,5,4,2,3,1/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:28SO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2s3;s1;s1;s4;s6s7;;s6;s7;s10s11;s9;s9;s13;s14;s5s9;s15s16;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000291712 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H10N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.21629999999988 0 1 AuxInfo=1/0/N:18,15,16,12,13,14,11,10,8,17,9,7,6,5,4,2,3,1/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:28SO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2s3;s1;s1;s4;s6s7;;s6;s7;s10s11;s9;s9;s13;s14;s5s9;s15s16;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17851.inp" -scrdir="/scratch/" chk=000291712-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291712 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.001307 0.000238 0.116151 0.032078 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.680450e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1242.4637526435 208 484 208 67 67 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.21629999999988 AuxInfo=1/0/N:18,15,16,12,13,14,11,10,8,17,9,7,6,5,4,2,3,1/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:28SO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2s3;s1;s1;s4;s6s7;;s6;s7;s10s11;s9;s9;s13;s14;s5s9;s15s16;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.471634 0.000000 5.407469 2.279452 0.000000 5.326482 1.291594 1.290895 0.000000 1.822575 6.322957 4.690156 5.048966 0.000000 1.834636 4.794653 4.172265 3.768729 2.751411 0.000000 4.131528 2.383467 2.386444 1.488098 4.283999 2.411996 0.000000 2.842660 3.644396 2.765140 2.485532 2.885553 1.408005 1.408082 0.000000 4.088721 7.971018 5.921327 6.687693 2.424268 5.157275 6.314091 5.015440 0.000000 2.784577 5.017523 5.016915 4.279145 4.101012 1.416351 2.791055 2.455658 6.523996 0.000000 4.669920 2.772490 3.653883 2.495225 5.280243 2.836641 1.411504 2.478636 7.491963 2.454017 0.000000 4.112851 4.181997 4.802569 3.777837 5.184663 2.447207 2.416656 2.838579 7.562245 1.412761 1.410716 0.000000 5.162431 9.384179 7.303052 8.103639 3.693651 6.443273 7.727049 6.410449 1.422171 7.765352 8.880505 8.877627 0.000000 4.724341 7.225900 5.030443 5.988429 2.902791 5.330857 5.925416 4.805780 1.423933 6.746530 7.237802 7.573136 2.455624 0.000000 6.476246 10.055492 7.859906 8.809636 4.880321 7.615788 8.636227 7.401519 2.458990 8.981260 9.877997 10.013051 1.410756 2.833431 0.000000 6.128012 8.079531 5.810317 6.914278 4.307942 6.697759 7.069224 6.062969 2.452507 8.113484 8.430728 8.874864 2.824213 1.406982 2.450435 0.000000 2.685128 7.549343 5.759651 6.262572 1.315340 4.002098 5.585057 4.194098 1.474001 5.288247 6.594516 6.448860 2.489980 2.536774 3.792191 3.816730 0.000000 6.886822 9.474041 7.212088 8.289231 5.128186 7.727401 8.352035 7.256019 2.837162 9.136596 9.681447 10.014546 2.445154 2.450718 1.413421 1.417602 4.310622 0.000000 3.003082 3.987280 2.443030 2.704973 2.348591 2.179896 2.184378 1.091857 4.143356 3.448569 3.466018 3.930415 5.561980 3.772446 6.452430 4.991024 3.563772 6.216749 0.000000 2.894561 6.089233 6.089620 5.374910 4.528516 2.186031 3.886817 3.447981 6.923222 1.095768 3.442833 2.176133 8.053294 7.342225 9.347710 8.738938 5.567822 9.653569 4.354927 0.000000 5.762087 2.430182 3.976712 2.694710 6.313561 3.928449 2.172825 3.455963 8.457266 3.456574 1.092260 2.197915 9.861079 8.097169 10.803206 9.220707 7.628618 10.519085 4.351611 4.361906 0.000000 4.954652 4.849006 5.777516 4.665238 6.186913 3.435778 3.415294 3.932958 8.588817 2.170595 2.174063 1.094440 9.877092 8.650273 11.045686 9.961624 7.420168 11.086381 5.024809 2.494597 2.540172 0.000000 5.166147 10.058466 8.075283 8.767675 4.001904 6.669554 8.231088 6.858997 2.183312 7.900125 9.281317 9.115059 1.097086 3.449446 2.177075 3.921296 2.690295 3.439403 6.127836 8.039909 10.307194 10.057466 0.000000 4.349938 6.133093 3.939985 4.900720 2.590126 4.603038 4.909734 3.884560 2.177196 6.008987 6.256678 6.704940 3.443234 1.094520 3.927889 2.181134 2.755979 3.447730 2.811085 6.717058 7.073326 7.794835 4.347774 0.000000 7.336979 11.149663 8.954154 9.901927 5.836993 8.587130 9.702826 8.445917 3.450096 9.927402 10.924510 11.006862 2.175314 3.928550 1.095120 3.444069 4.664311 2.179420 7.518534 10.228538 11.865123 12.022827 2.505310 5.023004 0.000000 6.790015 7.796373 5.522245 6.724188 4.977901 7.105549 7.108848 6.277630 3.444271 8.503688 8.508966 9.115422 3.919394 2.170002 3.441834 1.095185 4.703193 2.180660 5.186244 9.229079 9.199584 10.209676 5.016479 2.512086 4.348032 0.000000 2.838242 8.458204 6.779643 7.185471 2.137002 4.482877 6.365746 4.957678 2.193650 5.613153 7.236965 6.894591 2.646396 3.493549 4.055340 4.645948 1.106187 4.873977 4.483967 5.680976 8.305667 7.783038 2.372315 3.843365 4.731778 5.616617 0.000000 7.974163 10.205119 7.926694 9.068800 6.203518 8.762955 9.250593 8.218924 3.932523 10.176602 10.607667 11.009717 3.438173 3.441247 2.179321 2.182544 5.405953 1.095364 7.157398 10.721922 11.402883 12.089648 4.344737 4.352074 2.511709 2.511115 5.948376 0.000000 C13H10N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.21629999999988 AuxInfo=1/0/N:18,15,16,12,13,14,11,10,8,17,9,7,6,5,4,2,3,1/E:(2,3)(5,6)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:28SO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2s3;s1;s1;s4;s6s7;;s6;s7;s10s11;s9;s9;s13;s14;s5s9;s15s16;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6416420 0.1788195 0.1398579 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= 8778 NPrTT= 44958 LenC2= 7386 LenP2D= 23670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.52D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 199 199 199 199 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1157.77498990626 -1157.31549833947 0.459491566791 -1152.06594470222 5.249553637250 -1157.85313954296 -5.787194840746 -1158.16716519424 -0.314025651273 -1158.16619542114 0.000969773102 -1158.20683718509 -0.040641763954 -1158.21988337179 -0.013046186699 -1158.22687787543 -0.006994503646 -1158.22772938000 -0.000851504569 -1158.22787041879 -0.000141038789 -1158.22787853160 -0.000008112813 -1158.22788343582 -0.000004904212 -1158.22793730707 -0.000053871252 -1158.22793650796 0.000000799111 -1158.22793769852 -0.000001190564 -1158.22793770265 -0.000000004128 -1158.22793780663 -0.000000103978 -1158.22793786572 -0.000000059095 -1158.22793786939 -0.000000003664 -1158.22793786949 -0.000000000103 -1158.22793786954 -0.000000000053 -1158.22793786953 0.000000000010 -1158.22793787 23 1.153550719244e+03 -5.202682524404e+03 1.648440114647e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810828. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.09D-14 1.15D-09 XBig12= 9.94D+02 1.98D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.09D-14 1.15D-09 XBig12= 1.05D+03 1.29D+01. 84 vectors produced by pass 2 Test12= 1.09D-14 1.15D-09 XBig12= 2.04D+00 1.65D-01. 84 vectors produced by pass 3 Test12= 1.09D-14 1.15D-09 XBig12= 2.56D-03 6.17D-03. 72 vectors produced by pass 4 Test12= 1.09D-14 1.15D-09 XBig12= 6.64D-07 1.11D-04. 21 vectors produced by pass 5 Test12= 1.09D-14 1.15D-09 XBig12= 6.25D-11 1.04D-06. 2 vectors produced by pass 6 Test12= 1.09D-14 1.15D-09 XBig12= 1.09D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 431 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.671 21.429 212.439 -1.360 0.751 64.757 662.661 49.868 470.883 -4.180 1.951 94.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1550.700S 2018-04-10T21:14:09.000+02:00 -88.13410 -18.79993 -18.79982 -14.21019 -14.04556 -9.97809 -9.96707 -9.96592 -9.94220 -9.93874 -9.93697 -9.93541 -9.93515 -9.92550 -9.92259 -9.92174 -9.91957 -9.91855 -7.73417 -5.75772 -5.75272 -5.74312 -1.10873 -0.95331 -0.86956 -0.82252 -0.79160 -0.75498 -0.72845 -0.70345 -0.69000 -0.66455 -0.64630 -0.59206 -0.57046 -0.55991 -0.53391 -0.51721 -0.49809 -0.47342 -0.46739 -0.46309 -0.45974 -0.44578 -0.42746 -0.41811 -0.40943 -0.40450 -0.38728 -0.38553 -0.37841 -0.36993 -0.35773 -0.35279 -0.33152 -0.32636 -0.32157 -0.31402 -0.28382 -0.26827 -0.26037 -0.25634 -0.24457 -0.24410 -0.24099 -0.23680 -0.20415 -0.13783 -0.10007 -0.06080 -0.05790 -0.05133 -0.04937 -0.01294 0.00154 0.06521 0.07695 0.09190 0.09230 0.10142 0.10820 0.11729 0.12197 0.12794 0.12958 0.13988 0.15051 0.15558 0.18042 0.19080 0.19196 0.20668 0.21456 0.22040 0.22458 0.23928 0.24638 0.25068 0.25444 0.26545 0.28515 0.28717 0.29502 0.30266 0.30786 0.30986 0.31601 0.32325 0.32646 0.33889 0.34568 0.35163 0.35628 0.36201 0.36210 0.36437 0.37831 0.38277 0.38651 0.38736 0.38829 0.39269 0.40296 0.40821 0.41551 0.42088 0.42911 0.43679 0.45635 0.45897 0.47624 0.48559 0.49639 0.51493 0.52332 0.52700 0.53964 0.56322 0.57629 0.58294 0.58398 0.58834 0.59143 0.61259 0.61527 0.63322 0.64110 0.66056 0.67863 0.67949 0.69167 0.70472 0.71062 0.73383 0.75992 0.77612 0.82795 0.83325 0.84834 0.89570 0.89821 0.90096 0.93011 0.93894 0.94895 0.96912 0.98990 1.00256 1.02276 1.04093 1.06662 1.10523 1.10930 1.14127 1.15875 1.18889 1.23849 1.24752 1.27453 1.35225 1.37245 1.42656 1.43793 1.47571 1.54566 1.74534 5.07532 5.11364 5.26415 7.39083 22.24310 22.26522 22.49433 22.52690 22.53782 22.54303 22.57742 22.62312 22.64108 22.66425 22.67174 22.74736 22.76392 31.34255 31.47317 41.44897 41.55362 191.64168 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O N N C C C C C C C C C C C C C H H H H H H H H H H 0.284743 -0.206942 -0.205618 0.021879 -0.363084 -0.149435 0.380764 -0.259479 0.429490 -0.265594 -0.368794 -0.177452 -0.370390 -0.343834 -0.220630 -0.216628 -0.278430 -0.226949 0.333980 0.249646 0.288513 0.241543 0.226857 0.267076 0.232425 0.236705 0.225176 0.234460 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O N N C C C C C C C C C C C C C 0.284743 -0.206942 -0.205618 0.021879 -0.363084 -0.149435 0.380764 0.074501 0.429490 -0.015947 -0.080282 0.064092 -0.143533 -0.076758 0.011795 0.020077 -0.053254 0.007512 0.00000 9.44053667e-01 -1.84522394e+00 9.60478614e-03 3.32671068e+02 2.14286083e+01 2.12439043e+02 -1.35977818e+00 7.51233992e-01 6.47567143e+01 -7.5829 -4.7050 -0.0016 -0.0008 -0.0005 1.1930 19.4990 28.8660 32.0591 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4293 28.8470 32.0478 57.2546 92.3089 116.0370 153.1100 180.0184 196.5407 204.6425 236.4941 277.2850 317.8105 369.7156 399.7644 402.6323 423.1244 457.2990 495.4114 500.2958 525.9950 569.9871 613.8315 644.4360 668.8428 690.4830 697.0027 702.5349 707.4180 769.7216 804.7052 819.5030 846.2993 854.9839 921.2067 925.5364 957.1038 967.1954 983.7575 986.4432 988.7157 990.5053 1006.8716 1023.5083 1052.3445 1082.1444 1084.9618 1109.6987 1174.6875 1176.1255 1184.4886 1215.8346 1231.6738 1266.6700 1314.2449 1349.4307 1371.4495 1390.4316 1393.6547 1428.5371 1436.4265 1453.6777 1482.1061 1542.1198 1582.0214 1591.7687 1600.5877 1612.0608 3006.4191 3122.3858 3135.6664 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