Gaussian 09 GINC-KIMIK2035 CBGUSER 000246387 EM64L-G09RevD.01 29-Jan-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 224.1948999999999 0 1 AuxInfo=1/0/N:13,14,10,11,16,15,6,7,8,9,12,5,4,2,3,1/E:(1,2)(3,4)(7,8)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:22SO1O1NN2C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s2s4s6;s3s4s7;s6;s7;s1s4s5;s10;s11s13;s1;s5s15;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18809.inp" -scrdir="/scratch/" chk=000246387.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 000246387 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 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 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 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 R24 1 1 2 3 4 4 4 5 5 6 6 6 7 7 10 10 11 11 13 13 14 15 15 16 12 15 8 9 8 9 12 12 16 7 8 10 9 11 13 17 14 18 14 19 20 16 21 22 1.7964 1.7447 1.2055 1.1922 1.4564 1.4666 1.4011 1.3171 1.4155 1.4233 1.4905 1.3792 1.5046 1.3785 1.4151 1.0913 1.4156 1.0917 1.3899 1.0919 1.0921 1.3623 1.0752 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 8 9 12 7 7 8 6 6 9 2 2 4 3 3 4 6 6 13 7 7 14 1 1 4 10 10 14 11 11 13 1 1 16 5 5 15 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 15 9 12 12 16 8 10 10 9 11 11 4 6 6 4 7 7 13 17 17 14 18 18 4 5 5 14 19 19 13 20 20 16 21 21 15 22 22 88.601 112.4347 118.9316 128.6336 110.3574 109.035 121.2956 129.6694 110.2168 121.0886 128.6946 121.4966 133.5539 104.9494 125.7875 130.8484 103.3641 117.674 121.4926 120.8334 117.7655 121.4283 120.8063 115.7131 114.2173 130.0696 121.0662 118.9005 120.0333 121.11 118.8691 120.0209 110.7062 121.0448 128.2489 116.1182 116.4852 127.3966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 9 9 12 12 8 8 12 12 8 8 9 9 16 16 12 12 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 17 17 7 7 18 18 10 10 19 19 1 1 21 21 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 12 12 15 15 8 8 8 8 9 9 9 9 12 12 12 12 12 12 16 16 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 4 5 16 21 2 6 2 6 3 7 3 7 1 5 1 5 1 4 15 22 9 11 9 11 2 4 2 4 13 17 13 17 3 4 3 4 14 18 14 18 14 19 14 19 13 20 13 20 11 20 11 20 5 22 5 22 -179.992 -0.0054 -0.0059 179.9988 179.9712 -0.0011 -0.0546 179.9731 -179.998 0.0017 0.0308 -179.9694 0.0472 -179.9368 -179.9832 0.0327 0.0146 179.9988 -0.0199 179.9967 0.0011 179.9999 179.985 -0.0162 -179.9674 0.0 0.0504 -179.9822 0.0105 -179.9901 179.9908 -0.0098 179.998 -0.0017 -0.0007 179.9996 0.01 -179.989 -179.9915 0.0096 0.0004 179.9987 -179.999 -0.0007 0.0009 -179.9983 179.9999 0.0007 -0.0062 179.993 179.9954 -0.0053 0.0158 179.9971 -179.9893 -0.008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 132 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= 6328 NPrTT= 32738 LenC2= 5677 LenP2D= 19154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.43D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00756 0.00856 0.00917 0.01138 0.01460 0.01500 0.01614 0.01615 0.01677 0.01743 0.01990 0.02012 0.02058 0.02066 0.02125 0.02184 0.02192 0.02218 0.02343 0.14830 0.16000 0.16000 0.16000 0.16005 0.16083 0.21947 0.22003 0.22599 0.22992 0.24534 0.24938 0.25000 0.25000 0.25246 0.25747 0.27130 0.28808 0.30959 0.32599 0.33588 0.34580 0.34601 0.34625 0.34678 0.35208 0.35979 0.36763 0.38738 0.40819 0.41967 0.43311 0.43431 0.45999 0.47700 0.48879 0.51525 0.57645 0.60555 0.94904 1.08575 RFO step: Lambda=-4.07051701D-05 EMin= 7.55829518D-03 1 2 3 0.00182013 0.00000237 0.00000000 0.00000151 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.51383 3.39450 2.36870 2.35087 2.73262 2.77976 2.65259 2.49995 2.64676 2.66728 2.81117 2.65321 2.82586 2.65202 2.68314 2.06818 2.68405 2.06816 2.68149 2.06957 2.06956 2.61584 2.05705 2.06000 1.50411 1.92967 2.16249 2.19102 1.94818 1.90231 2.12323 2.25765 1.91319 2.12012 2.24987 2.17433 2.25686 1.85199 2.21462 2.24095 1.82761 2.04941 2.11098 2.12280 2.05060 2.10905 2.12354 2.11536 1.99886 2.16896 2.11109 2.08582 2.08628 2.11193 2.08543 2.08583 1.94674 2.09526 2.24119 2.02689 2.06592 2.19037 3.14138 -0.00010 0.00011 3.14157 3.14112 -0.00015 -0.00043 3.14148 3.14158 0.00023 -0.00005 -3.14140 0.00087 -3.14085 -3.14068 0.00079 0.00006 -3.14141 0.00003 3.14158 0.00014 -3.14153 -3.14150 0.00002 -3.14125 0.00001 0.00039 -3.14154 -0.00004 -3.14156 3.14150 -0.00003 -3.14157 -0.00023 0.00010 3.14145 0.00001 -3.14153 3.14151 -0.00003 0.00003 -3.14153 3.14155 -0.00001 -0.00002 -3.14159 3.14152 -0.00005 0.00000 3.14157 3.14156 -0.00006 -0.00010 3.14153 -3.14156 0.00008 0.00042 0.00029 0.00045 -0.00159 -0.00107 -0.00098 -0.00004 -0.00157 -0.00115 0.00043 -0.00013 -0.00059 -0.00037 -0.00034 -0.00076 -0.00016 -0.00090 -0.00012 -0.00039 -0.00009 -0.00008 -0.00117 -0.00054 -0.00005 -0.00079 0.00004 0.00033 -0.00037 0.00019 -0.00045 -0.00009 0.00054 -0.00026 -0.00007 0.00033 0.00017 -0.00053 0.00036 -0.00079 0.00047 0.00031 -0.00008 -0.00019 0.00027 -0.00012 -0.00011 0.00022 -0.00048 0.00027 0.00021 0.00019 0.00019 -0.00038 0.00017 0.00017 -0.00034 0.00021 -0.00034 0.00013 0.00012 0.00005 -0.00017 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00109 0.00154 0.00110 0.00093 -0.00193 -0.00087 -0.00085 -0.00036 0.00006 -0.00030 -0.00030 0.00024 -0.00039 0.00030 -0.00047 -0.00003 -0.00048 -0.00002 0.00047 0.00000 0.00000 -0.00004 0.00012 0.00006 0.00006 -0.00019 -0.00083 0.00102 0.00049 -0.00051 0.00023 0.00027 -0.00027 0.00006 0.00021 -0.00053 -0.00015 0.00068 -0.00038 0.00008 0.00029 -0.00031 -0.00024 0.00055 -0.00027 -0.00026 0.00052 -0.00036 -0.00037 0.00074 0.00011 0.00028 -0.00039 0.00017 0.00023 -0.00040 -0.00055 0.00007 0.00047 0.00037 0.00101 -0.00138 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00004 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00179 0.00081 0.00034 -0.00153 -0.00232 -0.00236 0.00024 -0.00245 -0.00329 0.00152 -0.00018 -0.00108 -0.00098 -0.00054 -0.00158 -0.00042 -0.00188 -0.00030 -0.00090 -0.00024 -0.00019 -0.00204 -0.00147 -0.00016 -0.00305 -0.00013 0.00178 -0.00166 -0.00034 -0.00127 -0.00034 0.00161 -0.00067 -0.00014 0.00082 0.00124 -0.00230 0.00105 -0.00266 0.00164 0.00102 -0.00019 -0.00126 0.00145 -0.00031 -0.00077 0.00108 -0.00202 0.00170 0.00032 0.00054 0.00144 -0.00198 0.00044 0.00133 -0.00178 0.00171 -0.00237 0.00067 -0.00002 0.00018 -0.00016 0.00038 0.00035 -0.00039 -0.00018 0.00097 0.00002 0.00094 -0.00001 0.00102 -0.00033 0.00105 -0.00030 0.00005 0.00007 0.00001 0.00004 -0.00021 -0.00024 -0.00011 0.00010 -0.00054 -0.00036 -0.00039 -0.00021 -0.00069 0.00032 -0.00086 0.00015 0.00016 -0.00001 0.00035 0.00018 -0.00084 0.00054 -0.00103 0.00034 0.00012 -0.00003 0.00034 0.00019 -0.00003 -0.00010 0.00014 0.00006 0.00000 -0.00007 0.00015 0.00008 -0.00005 0.00002 0.00002 0.00009 0.00039 0.00016 0.00015 -0.00008 0.00288 0.00234 0.00145 -0.00060 -0.00425 -0.00323 -0.00062 -0.00281 -0.00322 0.00121 -0.00048 -0.00084 -0.00137 -0.00024 -0.00205 -0.00044 -0.00236 -0.00033 -0.00043 -0.00024 -0.00020 -0.00208 -0.00135 -0.00010 -0.00299 -0.00032 0.00095 -0.00064 0.00015 -0.00178 -0.00011 0.00189 -0.00094 -0.00009 0.00103 0.00072 -0.00245 0.00173 -0.00303 0.00172 0.00131 -0.00050 -0.00150 0.00200 -0.00058 -0.00102 0.00160 -0.00239 0.00133 0.00106 0.00065 0.00172 -0.00237 0.00062 0.00156 -0.00218 0.00116 -0.00230 0.00114 0.00035 0.00119 -0.00154 0.00036 0.00034 -0.00038 -0.00018 0.00095 0.00002 0.00094 0.00001 0.00099 -0.00032 0.00100 -0.00031 0.00004 0.00006 0.00003 0.00004 -0.00021 -0.00022 -0.00011 0.00010 -0.00052 -0.00035 -0.00036 -0.00019 -0.00067 0.00031 -0.00085 0.00014 0.00015 -0.00001 0.00034 0.00018 -0.00082 0.00052 -0.00101 0.00033 0.00011 -0.00003 0.00032 0.00018 -0.00003 -0.00010 0.00013 0.00006 0.00000 -0.00007 0.00015 0.00008 -0.00004 0.00002 0.00003 0.00009 0.00038 0.00015 0.00015 -0.00007 3.51671 3.39684 2.37014 2.35028 2.72836 2.77653 2.65197 2.49714 2.64354 2.66849 2.81069 2.65237 2.82449 2.65178 2.68109 2.06773 2.68169 2.06783 2.68106 2.06933 2.06936 2.61376 2.05570 2.05990 1.50112 1.92935 2.16344 2.19039 1.94833 1.90053 2.12312 2.25953 1.91225 2.12004 2.25090 2.17504 2.25442 1.85372 2.21159 2.24267 1.82892 2.04891 2.10948 2.12480 2.05002 2.10802 2.12514 2.11297 2.00019 2.17002 2.11174 2.08754 2.08391 2.11254 2.08699 2.08365 1.94790 2.09295 2.24233 2.02724 2.06711 2.18883 -3.14145 0.00025 -0.00028 3.14140 -3.14112 -0.00013 0.00050 3.14149 -3.14061 -0.00009 0.00096 3.14147 0.00092 -3.14079 -3.14065 0.00083 -0.00014 3.14156 -0.00008 -3.14151 -0.00038 3.14130 3.14132 -0.00017 3.14127 0.00032 -0.00045 -3.14140 0.00011 -3.14158 -3.14134 0.00016 3.14079 0.00029 -0.00091 -3.14140 0.00012 -3.14156 -3.14135 0.00015 -0.00001 3.14155 -3.14151 0.00005 -0.00002 3.14153 -3.14152 0.00003 -0.00004 -3.14159 3.14159 0.00004 0.00028 -3.14150 -3.14141 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001588 0.000380 0.007151 0.001821 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.325679e-05 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 1 1 2 3 4 4 4 5 5 6 6 6 7 7 10 10 11 11 13 13 14 15 15 16 12 15 8 9 8 9 12 12 16 7 8 10 9 11 13 17 14 18 14 19 20 16 21 22 1.8594 1.7963 1.2535 1.244 1.446 1.471 1.4037 1.3229 1.4006 1.4115 1.4876 1.404 1.4954 1.4034 1.4199 1.0944 1.4203 1.0944 1.419 1.0952 1.0952 1.3842 1.0885 1.0901 -DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0016|-DE/DX = -0.0011|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = -0.0016|-DE/DX = -0.0011|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0012|-DE/DX = -0.0005|-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 12 8 8 9 12 7 7 8 6 6 9 2 2 4 3 3 4 6 6 13 7 7 14 1 1 4 10 10 14 11 11 13 1 1 16 5 5 15 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 15 9 12 12 16 8 10 10 9 11 11 4 6 6 4 7 7 13 17 17 14 18 18 4 5 5 14 19 19 13 20 20 16 21 21 15 22 22 86.1791 110.5621 123.9015 125.5365 111.6225 108.9942 121.6521 129.3537 109.6179 121.474 128.9081 124.5798 129.3088 106.1114 126.8884 128.3972 104.7145 117.4223 120.9501 121.6275 117.4906 120.8395 121.6699 121.2013 114.5264 124.2723 120.9563 119.5085 119.5352 121.0046 119.4861 119.5093 111.5397 120.0493 128.411 116.1322 118.3686 125.4991 -DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002 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 15 15 12 12 9 9 12 12 8 8 12 12 8 8 9 9 16 16 12 12 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 17 17 7 7 18 18 10 10 19 19 1 1 21 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 12 12 15 15 8 8 8 8 9 9 9 9 12 12 12 12 12 12 16 16 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 4 5 16 21 2 6 2 6 3 7 3 7 1 5 1 5 1 4 15 22 9 11 9 11 2 4 2 4 13 17 13 17 3 4 3 4 14 18 14 18 14 19 14 19 13 20 13 20 11 20 11 20 5 22 5 -180.0123 -0.0056 0.0061 179.999 -180.0269 -0.0088 -0.0248 179.9933 -180.0005 0.0133 -0.0026 180.0111 0.0501 -179.9572 -179.9475 0.0452 0.0036 180.0104 0.0014 -180.0009 0.0081 180.0038 180.0054 0.0011 180.0196 0.0003 0.0226 -179.9968 -0.0021 -179.9982 -180.0054 -0.0015 180.001 -0.013 0.0057 -180.0083 0.0006 -179.9965 -180.0046 -0.0017 0.0014 180.0033 -180.0025 -0.0006 -0.0012 180.0003 -180.0042 -0.0027 0.0002 -180.0013 179.9983 -0.0032 -0.0058 -180.0033 -179.998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1948999999999 AuxInfo=1/0/N:13,14,10,11,16,15,6,7,8,9,12,5,4,2,3,1/E:(1,2)(3,4)(7,8)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:22SO1O1NN2C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s2s4s6;s3s4s7;s6;s7;s1s4s5;s10;s11s13;s1;s5s15;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.396072 0.000000 4.797234 4.642593 0.000000 2.715547 2.325709 2.369997 0.000000 2.627283 4.081483 3.121646 2.464482 0.000000 4.388280 2.480175 3.565617 2.337244 4.801502 0.000000 4.936104 3.561358 2.455930 2.331255 4.553275 1.423329 0.000000 2.905491 1.205540 3.570263 1.456381 3.732705 1.490532 2.373056 0.000000 4.150471 3.561152 1.192164 1.466559 3.167581 2.402060 1.504623 2.429417 0.000000 5.443509 3.207162 4.828818 3.693103 6.154287 1.379250 2.442888 2.597827 3.712800 0.000000 6.314516 4.834352 3.150957 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-0.1417 36.3781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1948999999999 AuxInfo=1/0/N:13,14,10,11,16,15,6,7,8,9,12,5,4,2,3,1/E:(1,2)(3,4)(7,8)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:22SO1O1NN2C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s2s4s6;s3s4s7;s6;s7;s1s4s5;s10;s11s13;s1;s5s15;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.822462 0.000000 4.887699 4.751116 0.000000 2.851689 2.391575 2.430696 0.000000 2.692560 4.265616 2.927412 2.410781 0.000000 4.667080 2.479245 3.581765 2.344761 4.742703 0.000000 5.141046 3.581061 2.468738 2.348917 4.422082 1.411461 0.000000 3.197422 1.253461 3.598085 1.446038 3.740732 1.487606 2.360504 0.000000 4.260388 3.599364 1.244028 1.470985 3.005419 2.376066 1.495382 2.397705 0.000000 5.770009 3.174082 4.866189 3.721422 6.130101 1.404018 2.458322 2.614012 3.715322 0.000000 6.541414 4.868575 3.151665 3.726815 5.620356 2.455638 1.403390 3.699546 2.615687 2.880962 0.000000 1.859439 2.943384 3.037148 1.403689 1.322917 3.702582 3.716435 2.515087 2.556238 5.036991 5.058292 0.000000 7.046567 4.564614 5.237118 4.704637 7.044326 2.413185 2.799225 3.849464 4.277210 1.419858 2.471277 6.092421 0.000000 7.370808 5.248400 4.544685 4.706474 6.831502 2.796528 2.413936 4.265172 3.855288 2.470268 1.420340 6.100880 1.418983 0.000000 1.796291 4.558129 5.224746 3.878582 2.363404 6.063881 6.212663 4.688523 5.010948 7.302224 7.554096 2.497804 8.477027 8.584856 0.000000 2.639813 4.985532 4.301800 3.602179 1.400607 5.939329 5.769223 4.756588 4.389474 7.288133 7.004591 2.253297 8.304418 8.183159 1.384243 0.000000 5.821431 3.028397 5.759825 4.254030 6.637852 2.179351 3.451219 2.917864 4.553272 1.094432 3.975340 5.432943 2.200802 3.469222 7.487766 7.670028 0.000000 7.113418 5.757835 2.997475 4.262291 5.789677 3.448465 2.177607 4.535858 2.912261 3.975330 1.094422 5.467617 3.470295 2.201676 7.915217 7.190084 5.069667 0.000000 7.946714 5.324966 6.326085 5.740852 8.106485 3.409973 3.894300 4.772768 5.371273 2.178810 3.456696 7.112181 1.095168 2.178313 9.448800 9.342600 2.533289 4.369247 0.000000 8.448870 6.338017 5.300532 5.743642 7.779360 3.891606 3.410244 5.359073 4.776044 3.455644 2.178997 7.125095 2.178027 1.095163 9.618855 9.152461 4.368051 2.534087 2.498294 0.000000 2.523855 5.344664 6.301313 4.931431 3.409171 7.053427 7.275356 5.634614 6.096847 8.242097 8.627863 3.569790 9.463087 9.630780 1.088543 2.230114 8.342706 9.002888 10.407377 10.674960 0.000000 3.702712 6.062692 4.773202 4.526335 2.144980 6.869875 6.551688 5.767628 5.102334 8.244820 7.699065 3.252823 9.188576 8.952139 2.203849 1.090106 8.685432 7.753966 10.247871 9.872737 2.693788 0.000000 1.2430844 0.3075661 0.2465615 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= 176 176 176 176 176 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 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= 6328 NPrTT= 32738 LenC2= 5652 LenP2D= 19010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.79D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1079.47444758477 -1079.03433003881 0.440117545954 -1079.53048073943 -0.496150700615 -1079.79986226942 -0.269381529995 -1079.79774007027 0.002122199150 -1079.80859563782 -0.010855567551 -1079.81963763967 -0.011042001847 -1079.81969781363 -0.000060173960 -1079.81971735954 -0.000019545912 -1079.81971904637 -0.000001686824 -1079.81980591516 -0.000086868789 -1079.81980580944 0.000000105715 -1079.81980598177 -0.000000172328 -1079.81980611812 -0.000000136349 -1079.81980614142 -0.000000023307 -1079.81980614271 -0.000000001283 -1079.81980614276 -0.000000000049 -1079.81980614278 -0.000000000020 -1079.81980614277 0.000000000005 -1079.81980614 19 1.076517903348e+03 -4.773662591686e+03 1.498638133107e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 939524096 MDV= 806715948 LenX= 806715948 LenY= 806683107 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.66502050e+00 6.75536614e-01 -2.04338919e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.013375024 0.040044310 -0.000185433 -0.006006248 0.070357514 -0.000286569 -0.020033892 -0.077730435 0.000300597 -0.001876885 -0.000175036 0.000038794 -0.004483713 -0.008126798 0.000003027 -0.015352129 -0.011261240 0.000074313 -0.016363790 0.009322221 -0.000050326 0.032784833 -0.075550114 0.000265885 0.018877695 0.080221687 -0.000310594 0.009706581 0.012140929 -0.000051760 0.011139113 -0.010784916 0.000043797 0.005173586 -0.003688171 0.000023147 0.004367103 0.017099970 -0.000067673 0.006702120 -0.016292067 0.000062509 -0.010782955 -0.002144871 -0.000008059 0.006327340 -0.028282700 0.000163152 -0.000863712 0.002098786 -0.000008717 -0.000808797 -0.001993047 0.000010868 0.002250198 0.000518977 -0.000001270 0.002232567 -0.000160044 0.000004290 -0.006892508 0.004656858 -0.000020802 -0.002721482 -0.000271813 0.000000823 0.080221687 0.021247372 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1079.84269444563 -1079.84297610356 -0.000281657928 -1079.84136680127 0.001609302288 -1079.84324709684 -0.001880295563 -1079.84336288649 -0.000115789649 -1079.84340905393 -0.000046167441 -1079.84340523800 0.000003815923 -1079.84340954541 -0.000004307409 -1079.84340954357 0.000000001843 -1079.84340964738 -0.000000103811 -1079.84340965673 -0.000000009351 -1079.84340965696 -0.000000000232 -1079.84340965699 -0.000000000025 -1079.84340965703 -0.000000000042 -1079.84340966 14 1.075643768459e+03 -4.735891871663e+03 1.480328788672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 939524096 MDV= 806715948 LenX= 806715948 LenY= 806683107 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= 16290 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 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 -88.131309 -18.790551 -18.786372 -14.088420 -14.014878 -10.046966 -10.045739 -10.010197 -9.955820 -9.955143 -9.949513 -9.948906 -9.947919 -9.947632 -9.942463 -9.936965 -7.731673 -5.753443 -5.749066 -5.743346 -1.006894 -0.989712 -0.922210 -0.883698 -0.822872 -0.750462 -0.739803 -0.721800 -0.681009 -0.633182 -0.625954 -0.578929 -0.563465 -0.536254 -0.513297 -0.481441 -0.463628 -0.450007 -0.449640 -0.435202 -0.423668 -0.418090 -0.402371 -0.394964 -0.380214 -0.378482 -0.373765 -0.357629 -0.351293 -0.346542 -0.332452 -0.296535 -0.269378 -0.267482 -0.264063 -0.256125 -0.245468 -0.224137 -0.212871 -0.136199 -0.099574 -0.059619 -0.033303 -0.021152 -0.008436 0.024935 0.030580 0.078924 0.087695 0.096377 0.103832 0.106289 0.120456 0.122825 0.136439 0.138927 0.168864 0.173605 0.181495 0.198071 0.201728 0.212125 0.212812 0.250935 0.256680 0.256748 0.259855 0.267076 0.278130 0.279403 0.283153 0.288813 0.300006 0.319117 0.322147 0.327236 0.337719 0.341813 0.347249 0.354604 0.358511 0.365489 0.376613 0.377915 0.393117 0.406409 0.408864 0.414040 0.421156 0.427309 0.429370 0.444248 0.454046 0.485867 0.490272 0.521691 0.529134 0.548947 0.569235 0.582816 0.587701 0.595049 0.598976 0.610344 0.622236 0.637335 0.652514 0.668492 0.685091 0.708069 0.750339 0.759968 0.768624 0.773001 0.789475 0.822035 0.850421 0.863528 0.877977 0.904536 0.909850 0.959925 0.984565 0.991671 0.996252 1.019249 1.070397 1.085403 1.096214 1.128950 1.148593 1.158409 1.179814 1.248837 1.266579 1.365292 1.426134 1.454713 1.648993 1.708544 5.080053 5.113729 5.247207 7.391373 22.239087 22.392208 22.428974 22.454996 22.539289 22.546841 22.554273 22.617298 22.650580 22.659292 22.757964 31.457708 31.522133 41.509155 41.534608 191.645432 121.096029 29.116646 29.116358 22.044601 22.045849 15.955271 15.955871 15.956437 15.950918 15.950914 15.954755 15.954804 15.956174 15.956255 15.956250 15.955044 18.393617 17.456098 17.461399 17.471532 2.403525 2.674292 2.131822 1.934887 1.580965 1.611392 2.184453 1.672796 1.826768 1.935264 1.735696 1.557963 1.687228 1.678653 1.391686 1.605519 1.521303 1.632313 1.225262 1.450315 1.269459 1.677159 2.065928 2.231248 1.166130 1.826311 1.700715 1.506727 1.215319 1.498468 1.893679 1.787552 1.375745 1.265105 2.257021 1.782968 2.365852 2.246550 1.543023 1.942835 1.670391 1.754711 1.738072 2.367070 1.862337 2.180036 2.404793 1.492043 1.923277 1.781409 1.961217 1.336924 1.634564 1.507999 1.615000 1.403807 1.842586 1.569823 1.461989 1.933414 1.819026 1.672035 1.179830 1.187996 1.284305 1.615205 1.627920 1.430072 1.283982 1.486641 1.309585 1.768738 2.197877 1.863010 1.357829 2.143440 1.544130 1.401422 1.795429 1.849887 1.488894 1.982371 2.203539 1.515984 2.282927 1.799453 1.518986 2.450487 2.202949 2.210909 1.429780 2.236103 2.664387 1.594203 2.822793 3.105857 2.565449 2.386441 2.515168 2.332006 3.064641 2.557539 2.458170 2.208552 2.653308 2.205250 2.164435 2.326761 2.715476 2.427886 2.379823 2.588045 2.421742 2.630501 2.749629 2.632403 2.757779 2.750450 2.846230 2.786178 2.758486 2.894657 3.170346 2.887178 2.918047 2.937491 2.880367 2.745591 2.983158 2.704587 2.763657 2.862536 2.893886 2.785160 2.869526 3.987852 2.966503 3.921093 5.149463 5.201514 13.835595 13.880516 13.869441 29.769845 57.409687 57.398895 57.399627 57.405939 57.411279 57.403686 57.396889 57.395790 57.397801 57.393514 57.386238 80.073784 80.069212 105.843665 105.842192 495.236707 1.075643768459D+03 PT649.600S 2018-01-29T23:31:08.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O N N C C C C C C C C C C C H H H H H H 0.350819 -0.160283 -0.095999 -0.284826 -0.008134 0.200097 0.168651 0.178298 0.097971 -0.358863 -0.353552 -0.179647 -0.213217 -0.210820 -0.503612 -0.201658 0.272022 0.273220 0.244821 0.244980 0.276306 0.263428 0.00000 -10.04697 -10.04574 -10.01020 -9.95582 -9.95514 -9.94951 -9.94891 -9.94792 -9.94763 -9.94246 -9.93697 -7.73167 -5.75344 -5.74907 -5.74335 -1.00689 -0.98971 -0.92221 -0.88370 -0.82287 -0.75046 -0.73980 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0.00176 0.00383 0.01421 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74114 1.22720 0.97950 1.00602 1.11021 0.84289 1.79023 1.79693 1.80594 0.21148 0.21028 0.20966 0.60090 0.68963 0.79435 0.31431 0.49865 0.83916 1.13256 0.85909 0.98078 0.86119 1.28889 1.07755 0.99790 0.39130 0.23441 0.35931 1.13258 0.85905 0.98616 0.85323 1.31486 1.07094 0.97210 0.38705 0.21321 0.34025 1.15924 0.83096 0.82692 0.73087 0.96325 0.98084 1.13118 0.10875 0.08122 0.43148 1.15977 0.83029 0.88905 0.75596 0.94456 1.09669 0.87875 -0.01680 0.19507 0.28378 1.17430 0.81377 0.75154 0.48573 0.91024 0.92598 0.79318 -0.04733 -0.22301 0.22795 1.17431 0.81377 0.75149 0.49455 0.91192 0.92342 0.78992 -0.04692 -0.22112 0.22967 1.17453 0.81383 0.79286 0.24951 0.90575 0.83925 0.74203 0.09596 0.08986 0.16711 1.17456 0.81383 0.79247 0.25195 0.89310 0.84285 0.74036 0.14432 0.09295 0.15979 1.17439 0.81402 0.75564 0.56156 0.90975 0.96173 0.73569 0.04068 0.17989 0.21143 1.17439 0.81402 0.75579 0.56205 0.90933 0.96280 0.73494 0.03857 0.18076 0.21023 1.17442 0.81424 0.76671 0.44083 0.84080 0.85286 0.85457 -0.03890 0.17474 0.25152 1.17444 0.81414 0.75986 0.52798 0.93789 0.91855 0.73659 0.10575 -0.00235 0.23652 1.17444 0.81414 0.76000 0.52764 0.93895 0.91755 0.73594 0.11105 -0.00715 0.23641 1.17444 0.81419 0.76002 0.59581 0.89577 0.88698 0.81857 0.16794 0.06955 0.31123 1.17443 0.81424 0.77232 0.40791 0.85330 0.92867 0.80633 0.09009 0.10500 0.22616 0.51023 0.21699 0.51000 0.21614 0.51369 0.24382 0.51367 0.24375 0.50437 0.22726 0.51078 0.22561 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 S O O N N C C C C C C C C C C C H H H H H H 0.331531 -0.182983 -0.129434 -0.244711 -0.017123 0.187662 0.178999 0.129294 0.093832 -0.344785 -0.342875 -0.131783 -0.209369 -0.208984 -0.494502 -0.178462 0.272778 0.273852 0.242495 0.242581 0.268377 0.263608 0.00000 1.34991043e+00 3.78162070e-01 -1.49952688e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4311 0.9612 -0.0038 3.5632 -66.1007 -107.1440 -100.7754 -2.3321 0.0148 0.0259 25.2393 -15.8040 -9.4353 -2.3321 0.0148 0.0259 63.9715 -36.5895 0.1602 48.7286 -6.6793 0.0275 21.9166 -14.0651 0.0352 -0.0978 -3495.9040 -1163.0976 -107.9246 92.4271 -0.4488 114.6592 2.2737 -0.7121 2.1055 -813.6917 -842.9341 -204.5074 -0.1393 -0.1850 40.4147 0 -1079.8434097 9.076E-9 6.989E-4 18.7648261,-11.7498747,-7.0149513,-1.7338384,0.010982,0.019281 C01 [X(C11H6N2O2S1)] 1.3499104 0.3781621 -0.0014995 @ 0.000179390 0.001077789 -0.000013963 0.000114408 0.000528786 0.000012322 -0.000020981 0.001676364 -0.000020506 0.000786179 0.000554140 -0.000000357 -0.000257885 0.001628121 -0.000006630 0.000500661 0.001653104 0.000003897 -0.000141316 -0.001001195 -0.000008186 -0.000655854 -0.002179527 -0.000030437 -0.000045867 -0.000456807 0.000044566 0.000592050 -0.000661496 0.000007963 0.000769265 0.000543267 -0.000007247 -0.000983920 -0.002426016 0.000010880 -0.000797632 0.000156973 -0.000001182 -0.000864134 -0.000231775 0.000001247 -0.000411891 -0.001617794 0.000015980 0.000965575 0.000753167 -0.000010166 -0.000216354 -0.000165704 0.000000063 -0.000161669 0.000113106 0.000000569 0.000058790 -0.000287248 -0.000000987 0.000049563 0.000248147 0.000000492 0.000586621 -0.000022105 0.000002136 -0.000044999 0.000116703 -0.000000453 224.1948999999999 AuxInfo=1/0/N:13,14,10,11,16,15,6,7,8,9,12,5,4,2,3,1/E:(1,2)(3,4)(7,8)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:22SO1O1NN2C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s2s4s6;s3s4s7;s6;s7;s1s4s5;s10;s11s13;s1;s5s15;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000246387 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C11H6N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.1948999999999 0 1 AuxInfo=1/0/N:13,14,10,11,16,15,6,7,8,9,12,5,4,2,3,1/E:(1,2)(3,4)(7,8)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:22SO1O1NN2C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s2s4s6;s3s4s7;s6;s7;s1s4s5;s10;s11s13;s1;s5s15;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19197.inp" -scrdir="/scratch/" chk=000246387-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 000246387 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 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 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 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| 0.002500 0.000710 0.007465 0.002322 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.013202e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1100.0758834467 180 420 180 59 59 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 0 224.1948999999999 AuxInfo=1/0/N:13,14,10,11,16,15,6,7,8,9,12,5,4,2,3,1/E:(1,2)(3,4)(7,8)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:22SO1O1NN2C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s2s4s6;s3s4s7;s6;s7;s1s4s5;s10;s11s13;s1;s5s15;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.822461 0.000000 4.887699 4.751117 0.000000 2.851689 2.391575 2.430696 0.000000 2.692561 4.265616 2.927412 2.410781 0.000000 4.667080 2.479245 3.581765 2.344760 4.742703 0.000000 5.141046 3.581062 2.468738 2.348917 4.422082 1.411461 0.000000 3.197423 1.253462 3.598086 1.446038 3.740733 1.487606 2.360504 0.000000 4.260388 3.599365 1.244028 1.470985 3.005419 2.376067 1.495382 2.397705 0.000000 5.770009 3.174082 4.866190 3.721422 6.130101 1.404018 2.458322 2.614012 3.715322 0.000000 6.541414 4.868575 3.151665 3.726814 5.620356 2.455638 1.403390 3.699546 2.615687 2.880962 0.000000 1.859439 2.943384 3.037148 1.403689 1.322917 3.702582 3.716435 2.515088 2.556238 5.036991 5.058291 0.000000 7.046567 4.564615 5.237118 4.704637 7.044326 2.413186 2.799225 3.849463 4.277210 1.419858 2.471278 6.092422 0.000000 7.370808 5.248400 4.544686 4.706473 6.831502 2.796528 2.413936 4.265171 3.855288 2.470267 1.420340 6.100879 1.418983 0.000000 1.796291 4.558128 5.224746 3.878582 2.363404 6.063881 6.212663 4.688523 5.010948 7.302224 7.554095 2.497803 8.477027 8.584855 0.000000 2.639813 4.985532 4.301800 3.602179 1.400607 5.939329 5.769223 4.756589 4.389473 7.288133 7.004590 2.253297 8.304418 8.183159 1.384243 0.000000 5.821431 3.028398 5.759826 4.254030 6.637852 2.179351 3.451219 2.917864 4.553272 1.094431 3.975340 5.432944 2.200802 3.469222 7.487766 7.670028 0.000000 7.113418 5.757836 2.997475 4.262291 5.789677 3.448465 2.177608 4.535859 2.912261 3.975331 1.094423 5.467617 3.470296 2.201676 7.915217 7.190084 5.069667 0.000000 7.946714 5.324966 6.326086 5.740852 8.106485 3.409973 3.894300 4.772767 5.371274 2.178810 3.456696 7.112181 1.095168 2.178313 9.448799 9.342600 2.533289 4.369247 0.000000 8.448870 6.338016 5.300532 5.743642 7.779360 3.891606 3.410244 5.359072 4.776044 3.455643 2.178997 7.125094 2.178027 1.095163 9.618855 9.152460 4.368051 2.534087 2.498294 0.000000 2.523854 5.344663 6.301312 4.931431 3.409171 7.053426 7.275355 5.634614 6.096846 8.242096 8.627862 3.569789 9.463087 9.630779 1.088543 2.230113 8.342706 9.002888 10.407376 10.674959 0.000000 3.702712 6.062692 4.773201 4.526335 2.144979 6.869874 6.551688 5.767628 5.102333 8.244820 7.699065 3.252823 9.188576 8.952138 2.203850 1.090107 8.685432 7.753966 10.247870 9.872737 2.693789 0.000000 C11H6N2O2S 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 0 224.1948999999999 AuxInfo=1/0/N:13,14,10,11,16,15,6,7,8,9,12,5,4,2,3,1/E:(1,2)(3,4)(7,8)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:22SO1O1NN2C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s2s4s6;s3s4s7;s6;s7;s1s4s5;s10;s11s13;s1;s5s15;s10;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2430842 0.3075661 0.2465615 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= 6328 NPrTT= 32738 LenC2= 5652 LenP2D= 19010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.79D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 176 176 176 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1079.48575330358 -1078.76859181306 0.717161490518 -1079.39166990898 -0.623078095915 -1079.81302507390 -0.421355164920 -1079.79275392107 0.020271152830 -1079.82904006007 -0.036286138998 -1079.84305907764 -0.014019017576 -1079.84324916007 -0.000190082431 -1079.84331013603 -0.000060975956 -1079.84331972266 -0.000009586632 -1079.84340766562 -0.000087942962 -1079.84340621452 0.000001451099 -1079.84340801163 -0.000001797103 -1079.84340798167 0.000000029957 -1079.84340803499 -0.000000053324 -1079.84340804044 -0.000000005446 -1079.84340804062 -0.000000000182 -1079.84340804062 0.000000000005 -1079.84340804064 -0.000000000022 -1079.84340804 19 1.075643795338e+03 -4.735892041398e+03 1.480328954573e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773221. IVT= 118246 IEndB= 118246 NGot= 939524096 MDV= 806715656 LenX= 806715656 LenY= 806682815 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= 16290 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135661809. 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= 16290 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= 1.03D-14 1.45D-09 XBig12= 6.98D+02 1.78D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.03D-14 1.45D-09 XBig12= 3.11D+02 3.01D+00. 66 vectors produced by pass 2 Test12= 1.03D-14 1.45D-09 XBig12= 1.65D+00 1.47D-01. 66 vectors produced by pass 3 Test12= 1.03D-14 1.45D-09 XBig12= 2.47D-03 6.63D-03. 62 vectors produced by pass 4 Test12= 1.03D-14 1.45D-09 XBig12= 1.07D-06 8.57D-05. 20 vectors produced by pass 5 Test12= 1.03D-14 1.45D-09 XBig12= 1.05D-10 8.83D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.45D-09 XBig12= 1.71D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 348 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.042 2.391 165.709 -0.003 0.006 55.916 483.460 -2.561 481.344 -0.015 0.030 83.824 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1070.300S 2018-01-29T23:35:47.000+01:00 -88.13131 -18.79055 -18.78636 -14.08841 -14.01488 -10.04696 -10.04573 -10.01020 -9.95582 -9.95514 -9.94951 -9.94890 -9.94792 -9.94763 -9.94246 -9.93697 -7.73168 -5.75345 -5.74907 -5.74335 -1.00689 -0.98971 -0.92221 -0.88370 -0.82287 -0.75046 -0.73980 -0.72180 -0.68101 -0.63318 -0.62595 -0.57893 -0.56346 -0.53625 -0.51330 -0.48144 -0.46363 -0.45000 -0.44964 -0.43520 -0.42367 -0.41809 -0.40237 -0.39496 -0.38021 -0.37848 -0.37376 -0.35763 -0.35129 -0.34654 -0.33245 -0.29653 -0.26938 -0.26748 -0.26406 -0.25613 -0.24547 -0.22414 -0.21287 -0.13620 -0.09957 -0.05962 -0.03330 -0.02114 -0.00843 0.02494 0.03058 0.07893 0.08770 0.09638 0.10384 0.10629 0.12046 0.12283 0.13644 0.13893 0.16888 0.17361 0.18150 0.19808 0.20174 0.21213 0.21282 0.25096 0.25670 0.25675 0.25986 0.26708 0.27815 0.27942 0.28318 0.28881 0.30001 0.31913 0.32213 0.32724 0.33773 0.34183 0.34726 0.35462 0.35851 0.36550 0.37663 0.37790 0.39312 0.40642 0.40887 0.41404 0.42120 0.42733 0.42937 0.44425 0.45405 0.48587 0.49027 0.52170 0.52914 0.54894 0.56924 0.58282 0.58770 0.59505 0.59897 0.61033 0.62225 0.63734 0.65254 0.66848 0.68511 0.70808 0.75037 0.75997 0.76862 0.77300 0.78948 0.82205 0.85042 0.86351 0.87797 0.90455 0.90987 0.95994 0.98455 0.99171 0.99628 1.01927 1.07040 1.08540 1.09625 1.12896 1.14860 1.15843 1.17984 1.24884 1.26658 1.36529 1.42614 1.45472 1.64897 1.70853 5.08004 5.11372 5.24717 7.39136 22.23909 22.39220 22.42897 22.45500 22.53929 22.54684 22.55428 22.61729 22.65058 22.65929 22.75796 31.45771 31.52212 41.50916 41.53461 191.64543 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 S O O N N C C C C C C C C C C C H H H H H H 0.331604 -0.183038 -0.129494 -0.244642 -0.017180 0.187764 0.179015 0.129351 0.093905 -0.344811 -0.342970 -0.131856 -0.209390 -0.208984 -0.494532 -0.178439 0.272769 0.273859 0.242495 0.242576 0.268388 0.263610 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 S O O N N C C C C C C C C C C C 0.331604 -0.183038 -0.129494 -0.244642 -0.017180 0.187764 0.179015 0.129351 0.093905 -0.072042 -0.069111 -0.131856 0.033105 0.033592 -0.226143 0.085171 0.00000 -1.32201723e+00 -4.66263852e-01 -5.95593388e-05 2.65041952e+02 2.39091164e+00 1.65709274e+02 -3.23954102e-03 6.34346887e-03 5.59156230e+01 -0.0024 -0.0009 -0.0003 5.8517 8.1852 11.2354 16.6820 52.0612 122.5096 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 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 15.5310 52.0448 122.5093 132.3188 161.2969 184.4255 252.0332 256.0608 313.9637 327.6037 347.3914 415.0541 451.3817 511.8104 523.2369 546.5298 564.5907 600.2787 625.5295 654.1792 682.7961 697.7810 709.6939 730.2080 763.7094 782.3943 795.9694 835.9397 859.5267 872.8038 908.1414 946.2381 977.4851 1008.2036 1009.7266 1046.6359 1065.8719 1086.1996 1146.1224 1172.2477 1174.6918 1228.3339 1282.3923 1284.8804 1306.7733 1414.8746 1451.7644 1452.9409 1458.8943 1506.8848 1612.0111 1620.4462 1637.5990 1691.6307 3142.0538 3155.4082 3166.7373 3176.2728 3203.9298 3243.0537 9.9082 6.8898 6.9828 5.0218 9.6866 5.8862 9.5648 9.5996 10.4611 7.3125 9.8277 3.2358 4.8518 4.6758 7.6526 10.8480 13.5651 5.3919 10.4583 4.7833 7.7191 7.6505 3.0959 1.2785 7.1309 5.2401 1.6090 6.0010 7.6807 1.3303 1.3876 8.4422 1.4092 1.3515 2.3271 1.5336 3.6469 3.4507 1.9670 1.4126 1.5419 3.8560 1.5220 1.6445 8.7304 7.4134 2.4444 5.1803 2.6713 10.4501 7.4883 8.0367 12.6630 12.8993 1.0867 1.0908 1.0957 1.1004 1.0912 1.1021 0.0014 0.0110 0.0617 0.0518 0.1485 0.1180 0.3580 0.3708 0.6076 0.4624 0.6988 0.3284 0.5824 0.7216 1.2344 1.9091 2.5477 1.1447 2.4110 1.2061 2.1203 2.1947 0.9187 0.4017 2.4505 1.8899 0.6006 2.4707 3.3433 0.5971 0.6743 4.4535 0.7933 0.8094 1.3979 0.9898 2.4411 2.3987 1.5224 1.1437 1.2536 3.4278 1.4747 1.5996 8.7838 8.7439 3.0354 6.4432 3.3498 13.9807 11.4649 12.4336 20.0079 21.7484 6.3211 6.3990 6.4739 6.5410 6.5994 6.8296 0.1460 4.9302 4.0898 0.0001 0.7806 0.5301 4.3035 0.5200 4.5073 1.7004 6.1390 2.7474 0.0650 6.3345 9.5997 0.9307 6.5675 10.1184 27.7028 0.1169 11.7941 7.4780 95.8053 53.2055 26.7066 0.7651 41.3506 2.8773 35.5797 2.2776 0.0106 26.2176 2.4079 0.0002 4.7076 10.3216 80.1426 26.4428 65.3264 16.4597 7.8040 101.4569 10.1382 9.6373 405.6953 32.9877 12.7406 0.3464 3.4845 158.5731 28.4903 0.8614 359.5667 52.7339 1.8075 4.9492 3.7287 19.5116 7.1891 0.9975 16 8 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