Gaussian 09 GINC-KIMIK2030 CBGUSER 000256788 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.19689999999986 0 1 AuxInfo=1/0/N:17,12,10,14,13,16,11,15,8,7,9,3,4,6,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2,14.2,15.2,16.1/rA:26SO1N2N2N2N2NNNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;;s3;s4s5s10;s3;s6s7s10;s4s8s12;s1s5s6;s2s9s12;s1;s7;s7;s8;s8;s9;s9;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24892.inp" -scrdir="/scratch/" chk=000256788.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 000256788 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 32 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 17 17 17 15 17 16 10 12 11 14 11 15 13 15 13 18 19 14 20 21 16 22 23 11 13 14 16 24 25 26 1.7531 1.799 1.2312 1.3572 1.3336 1.3657 1.3746 1.3853 1.3485 1.3675 1.3769 1.3681 1.0107 1.0066 1.3608 1.0116 1.0269 1.3825 1.006 1.0092 1.4652 1.4597 1.4689 1.4947 1.1002 1.1002 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 10 11 11 13 13 13 18 14 14 20 16 16 22 3 3 11 4 4 5 3 3 14 6 6 7 4 4 8 1 1 5 2 2 9 1 1 1 24 24 25 1 3 4 5 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 17 17 17 17 12 14 15 15 18 19 19 20 21 21 22 23 23 11 13 13 5 10 10 14 16 16 7 10 10 8 12 12 5 6 6 9 12 12 24 25 26 25 26 26 103.7208 118.727 118.0236 116.7898 116.9853 120.4104 121.0844 118.5051 120.3695 120.7735 118.857 122.9248 119.5743 117.501 121.7611 121.5324 116.7065 119.527 119.7762 120.6967 120.8396 119.3864 119.7739 117.2715 120.8844 121.844 116.726 120.8725 122.4015 118.9377 113.1251 127.9372 119.3677 121.9719 118.6603 111.9892 111.9879 108.0987 106.4692 109.1184 109.1217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 15 15 15 12 12 10 10 14 14 11 11 15 15 11 11 15 15 13 13 18 18 19 19 20 20 21 21 22 22 23 23 3 3 13 13 3 3 11 11 3 3 16 16 3 3 14 14 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 15 15 17 17 17 10 10 12 12 11 11 14 14 11 11 15 15 13 13 15 15 13 13 13 13 14 14 14 14 16 16 16 16 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 5 6 24 25 26 11 13 14 16 5 10 8 12 4 10 1 6 7 10 1 5 6 10 6 10 4 12 4 12 2 12 2 12 4 5 4 5 6 7 6 7 4 8 4 8 2 9 2 9 -0.002 179.9985 59.7208 -59.8022 179.9577 -0.0045 179.9973 -0.0037 179.9952 -179.9997 -0.0029 179.989 -0.0052 179.9891 -0.0077 -179.9938 0.0056 179.9899 -0.0065 -179.999 0.0016 0.0167 -179.987 179.9696 -0.0341 0.0125 -179.9934 179.99 -0.0159 -179.9975 0.0028 -0.0022 179.9981 0.0081 -179.995 -179.9936 0.0032 -179.9976 0.0062 0.0042 -179.992 0.0089 -179.9849 -179.9899 0.0162 -179.9954 0.0043 0.0035 -179.9968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 156 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 26 26 26 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= 7750 NPrTT= 39723 LenC2= 6791 LenP2D= 22292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.40D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00383 0.00836 0.00990 0.01337 0.01380 0.01383 0.01479 0.01576 0.01724 0.01755 0.01830 0.01859 0.01919 0.01923 0.01923 0.02114 0.02114 0.02170 0.02210 0.02211 0.02284 0.09996 0.10375 0.11644 0.15606 0.16000 0.16000 0.16000 0.16000 0.16009 0.16039 0.16297 0.22138 0.24894 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25154 0.25443 0.27418 0.29272 0.32454 0.33098 0.33643 0.33657 0.34057 0.35052 0.36392 0.42922 0.45706 0.45793 0.45993 0.46301 0.46587 0.46790 0.47995 0.48324 0.49211 0.50283 0.50613 0.51465 0.52411 0.52783 0.53765 0.57076 0.66702 0.85568 RFO step: Lambda=-1.05614771D-05 EMin= 3.82995782D-03 1 2 3 0.00159874 0.00000260 0.00000000 0.00000235 0.00000067 0.00000067 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 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 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 3.42447 3.54733 2.42371 2.58135 2.55569 2.58815 2.58302 2.60946 2.55174 2.56073 2.60663 2.58154 1.92376 1.92313 2.57456 1.92644 1.94855 2.59395 1.92795 1.92389 2.74380 2.74840 2.77033 2.83250 2.07611 2.07611 2.08187 1.75423 2.06468 2.05399 2.02311 2.02825 2.07889 2.08110 2.12320 2.06109 2.05635 2.16575 2.07380 2.08357 2.12582 2.12522 2.11140 2.04656 2.07353 2.10110 2.10855 2.09887 2.06243 2.12188 2.07887 2.11309 2.09123 2.05592 2.12251 2.10475 2.07201 1.96436 2.24681 2.14024 2.13524 2.00770 1.91635 1.91629 1.84296 1.90820 1.93959 1.93961 -0.00006 -3.14119 1.04841 -1.05004 3.14078 0.00006 -3.14155 -0.00001 3.14104 3.14157 0.00017 -3.14124 -0.00013 3.14157 -0.00022 -3.14108 -0.00003 3.14090 -0.00055 3.14150 0.00043 0.00018 -3.14156 -3.14119 0.00026 0.00021 -3.14091 3.14049 -0.00063 3.14153 -0.00062 0.00062 -3.14153 -0.00014 -3.14154 3.14147 0.00007 -3.14124 0.00050 0.00034 -3.14111 0.00005 3.14115 -3.14098 0.00012 3.14100 -0.00004 -0.00114 3.14101 -0.00022 0.00065 -0.00042 0.00005 -0.00003 -0.00009 -0.00001 0.00015 -0.00028 0.00000 -0.00003 -0.00007 -0.00008 -0.00004 -0.00012 -0.00008 0.00008 -0.00010 -0.00012 -0.00013 -0.00006 0.00000 -0.00027 -0.00040 -0.00007 -0.00007 -0.00012 -0.00010 -0.00011 -0.00006 0.00003 0.00001 0.00004 -0.00002 -0.00003 0.00012 -0.00030 0.00018 -0.00004 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00010 0.00029 -0.00039 0.00003 -0.00001 -0.00001 0.00029 0.00004 -0.00033 0.00005 -0.00009 0.00003 -0.00005 -0.00031 0.00035 -0.00030 -0.00028 -0.00019 0.00025 0.00024 0.00024 0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00003 0.00002 -0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00004 -0.00001 0.00003 -0.00002 0.00003 0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00035 0.00375 -0.00018 0.00014 -0.00002 -0.00014 -0.00006 0.00053 -0.00073 0.00000 -0.00017 -0.00009 -0.00027 -0.00014 -0.00015 -0.00020 0.00048 -0.00041 -0.00017 -0.00049 -0.00028 0.00021 -0.00029 -0.00137 -0.00034 -0.00033 -0.00049 -0.00061 -0.00039 -0.00018 0.00011 -0.00006 0.00033 -0.00035 0.00003 0.00065 -0.00245 0.00180 -0.00064 0.00040 0.00024 0.00004 -0.00009 0.00005 -0.00001 0.00023 -0.00023 0.00035 0.00004 -0.00039 0.00019 -0.00006 -0.00014 0.00083 -0.00005 -0.00078 0.00019 -0.00038 0.00019 -0.00035 -0.00093 0.00128 -0.00247 -0.00236 -0.00144 0.00200 0.00204 0.00199 0.00167 -0.00019 -0.00081 -0.00025 -0.00054 -0.00004 0.00042 0.00016 -0.00042 0.00038 0.00010 -0.00079 0.00003 -0.00033 -0.00005 -0.00108 0.00112 0.00028 0.00010 0.00094 -0.00116 -0.00011 0.00007 0.00007 0.00025 0.00046 -0.00035 0.00150 0.00069 -0.00197 0.00152 -0.00167 0.00182 -0.00010 -0.00038 -0.00054 -0.00082 0.00036 0.00017 0.00079 0.00060 -0.00017 0.00067 0.00044 0.00128 0.00344 -0.00004 0.00284 -0.00064 -0.00032 0.00379 -0.00016 0.00015 -0.00001 -0.00013 -0.00007 0.00052 -0.00073 0.00000 -0.00017 -0.00009 -0.00027 -0.00014 -0.00014 -0.00019 0.00048 -0.00042 -0.00016 -0.00048 -0.00029 0.00021 -0.00028 -0.00136 -0.00034 -0.00033 -0.00049 -0.00062 -0.00039 -0.00018 0.00010 -0.00006 0.00032 -0.00037 0.00005 0.00063 -0.00246 0.00183 -0.00068 0.00041 0.00027 0.00004 -0.00009 0.00005 -0.00001 0.00024 -0.00023 0.00035 0.00001 -0.00036 0.00020 -0.00006 -0.00014 0.00082 -0.00005 -0.00078 0.00019 -0.00038 0.00019 -0.00036 -0.00092 0.00127 -0.00249 -0.00238 -0.00146 0.00201 0.00205 0.00201 0.00168 -0.00019 -0.00081 -0.00025 -0.00053 -0.00004 0.00042 0.00016 -0.00043 0.00038 0.00010 -0.00079 0.00003 -0.00033 -0.00005 -0.00108 0.00113 0.00029 0.00010 0.00094 -0.00116 -0.00011 0.00007 0.00007 0.00025 0.00047 -0.00035 0.00150 0.00069 -0.00197 0.00152 -0.00167 0.00182 -0.00010 -0.00038 -0.00054 -0.00082 0.00036 0.00017 0.00079 0.00060 -0.00017 0.00068 0.00044 0.00129 0.00344 -0.00004 0.00284 -0.00064 3.42415 3.55111 2.42355 2.58150 2.55568 2.58802 2.58296 2.60998 2.55100 2.56073 2.60646 2.58146 1.92349 1.92299 2.57442 1.92625 1.94903 2.59352 1.92779 1.92341 2.74351 2.74861 2.77005 2.83114 2.07577 2.07578 2.08139 1.75361 2.06428 2.05381 2.02321 2.02819 2.07921 2.08073 2.12325 2.06172 2.05388 2.16759 2.07312 2.08398 2.12608 2.12526 2.11131 2.04661 2.07353 2.10134 2.10832 2.09922 2.06244 2.12152 2.07906 2.11303 2.09109 2.05675 2.12246 2.10397 2.07219 1.96399 2.24700 2.13988 2.13432 2.00898 1.91386 1.91391 1.84150 1.91021 1.94164 1.94161 0.00162 -3.14138 1.04760 -1.05029 3.14025 0.00002 -3.14113 0.00015 3.14061 -3.14124 0.00027 3.14115 -0.00010 3.14124 -0.00027 3.14102 0.00109 3.14118 -0.00046 -3.14075 -0.00073 0.00006 -3.14149 -3.14113 0.00051 0.00068 -3.14125 -3.14120 0.00006 3.13956 0.00090 -0.00105 -3.13971 -0.00024 3.14126 3.14093 -0.00075 -3.14088 0.00067 0.00113 -3.14051 -0.00012 -3.14136 -3.14054 0.00140 -3.13875 -0.00008 0.00170 3.14037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000647 0.000141 0.007814 0.001599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.284348e-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 1 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 17 17 17 15 17 16 10 12 11 14 11 15 13 15 13 18 19 14 20 21 16 22 23 11 13 14 16 24 25 26 1.8122 1.8772 1.2826 1.366 1.3524 1.3696 1.3669 1.3809 1.3503 1.3551 1.3794 1.3661 1.018 1.0177 1.3624 1.0194 1.0311 1.3727 1.0202 1.0181 1.452 1.4544 1.466 1.4989 1.0986 1.0986 1.1017 -DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-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 15 10 11 11 13 13 13 18 14 14 20 16 16 22 3 3 11 4 4 5 3 3 14 6 6 7 4 4 8 1 1 5 2 2 9 1 1 1 24 24 25 1 3 4 5 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 17 17 17 17 12 14 15 15 18 19 19 20 21 21 22 23 23 11 13 13 5 10 10 14 16 16 7 10 10 8 12 12 5 6 6 9 12 12 24 25 26 25 26 26 100.5101 118.2973 117.685 115.9155 116.2099 119.1114 119.238 121.6506 118.0915 117.8199 124.0885 118.8199 119.3798 121.8003 121.7662 120.9745 117.2593 118.8047 120.3841 120.8112 120.2566 118.1685 121.575 119.1102 121.0711 119.8187 117.7957 121.6109 120.5935 118.7172 112.5498 128.733 122.6268 122.3402 115.033 109.7986 109.7952 105.5938 109.3318 111.1304 111.1312 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-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 17 17 15 15 15 12 12 10 10 14 14 11 11 15 15 11 11 15 15 13 13 18 18 19 19 20 20 21 21 22 22 23 23 3 3 13 13 3 3 11 11 3 3 16 16 3 3 14 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 15 15 17 17 17 10 10 12 12 11 11 14 14 11 11 15 15 13 13 15 15 13 13 13 13 14 14 14 14 16 16 16 16 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 5 6 24 25 26 11 13 14 16 5 10 8 12 4 10 1 6 7 10 1 5 6 10 6 10 4 12 4 12 2 12 2 12 4 5 4 5 6 7 6 7 4 8 4 8 2 9 2 -0.0035 -179.9772 60.0692 -60.1628 179.9536 0.0034 -179.9975 -0.0008 179.9681 -180.0014 0.0096 180.0203 -0.0072 179.9987 -0.0124 180.0293 -0.0018 179.9601 -0.0318 -180.0052 0.0244 0.0101 -179.9979 -179.9772 0.0148 0.0121 -179.9607 -180.0634 -0.0362 179.9965 -0.0354 0.0355 -179.9965 -0.0081 180.0032 179.9928 0.0041 -179.9797 0.0284 0.0194 -179.9724 0.0028 -180.0255 -179.9651 0.0066 -180.0339 -0.0021 -0.0654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.19689999999986 AuxInfo=1/0/N:17,12,10,14,13,16,11,15,8,7,9,3,4,6,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2,14.2,15.2,16.1/rA:26SO1N2N2N2N2NNNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;;s3;s4s5s10;s3;s6s7s10;s4s8s12;s1s5s6;s2s9s12;s1;s7;s7;s8;s8;s9;s9;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.934286 0.000000 5.850027 3.565644 0.000000 5.055743 4.258106 2.858062 0.000000 2.679513 6.370911 3.719374 2.376798 0.000000 2.620165 7.159098 3.698145 4.189142 2.448933 0.000000 4.948427 6.363001 2.891349 4.913748 4.197597 2.335803 0.000000 7.384457 2.660415 3.683283 2.328897 4.705695 6.310266 6.440726 0.000000 8.662145 2.257577 2.812602 4.948005 6.446268 6.415719 4.965722 4.324255 0.000000 4.493002 4.699978 1.357249 2.449423 2.477558 2.459694 2.471770 4.100658 4.169830 0.000000 3.954322 5.003387 2.466285 1.365743 1.385302 2.823414 3.764552 3.573400 5.100301 1.465217 0.000000 6.611892 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1S|2S 0.74104 1.22736 0.97750 1.00754 1.09055 0.80392 1.79385 1.79420 1.80900 0.21117 0.21068 0.20921 0.64675 0.65864 0.83486 0.40249 0.36215 0.87955 1.13239 0.85933 0.96272 0.84701 1.20322 1.17222 1.05006 0.33963 0.32172 0.39366 1.15966 0.83036 0.87854 0.74481 0.97429 1.15111 0.82831 -0.09151 0.24521 0.27963 1.15971 0.83032 0.88356 0.75932 0.92571 1.12565 0.88375 -0.13297 0.27122 0.29329 1.15968 0.83034 0.87949 0.73927 0.92787 1.11370 0.90954 -0.10684 0.18621 0.30409 1.15967 0.83042 0.87806 0.73242 1.00230 1.03057 0.91826 0.06105 0.08738 0.30610 1.15904 0.83133 0.82267 0.73289 1.01333 0.96586 1.18329 0.18430 0.19365 0.51458 1.15908 0.83125 0.82519 0.75037 1.02288 0.97390 1.15525 0.20184 0.19317 0.49990 1.15909 0.83130 0.82619 0.72274 0.99893 0.97462 1.18157 0.20944 0.18054 0.53781 1.17420 0.81411 0.75254 0.38382 0.86098 0.91151 0.86093 0.04199 0.07999 0.24309 1.17439 0.81404 0.77787 0.32609 0.88885 0.89459 0.77482 -0.07940 0.25085 0.20778 1.17425 0.81409 0.76037 0.40044 0.89540 0.87543 0.84416 -0.04940 0.13569 0.23645 1.17445 0.81397 0.78009 0.27716 0.90286 0.87093 0.75984 0.07525 0.03799 0.17447 1.17444 0.81409 0.77820 0.29107 0.87723 0.89272 0.76729 0.00799 0.11163 0.18373 1.17438 0.81417 0.77449 0.54184 0.90778 0.87913 0.78566 0.06304 0.27051 0.24761 1.17449 0.81396 0.79449 0.21211 0.91481 0.84932 0.74775 0.13666 0.01206 0.14945 1.17418 0.81434 0.72640 0.80921 0.95674 0.81390 0.96967 0.21273 0.11306 0.27282 0.48930 0.17190 0.49290 0.17434 0.49124 0.18176 0.46693 0.15028 0.49369 0.17869 0.49263 0.17278 0.50382 0.21109 0.50385 0.21109 0.50719 0.24650 2.5426 2.8240 0.3563 3.8166 -106.7054 -82.6149 -108.1375 12.6130 0.5591 2.1054 -7.5528 16.5377 -8.9849 12.6130 0.5591 2.1054 101.9073 28.4716 71.3327 74.6460 -18.2888 22.2832 37.5166 -10.7944 25.0987 -0.0817 -5411.5394 -1035.7716 -172.4787 480.4013 -107.3253 -91.1469 -24.7213 -165.6140 -53.0055 -960.8005 -981.0097 -293.5554 29.6912 -56.5596 -0.0776 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 0 242.19689999999986 AuxInfo=1/0/N:17,12,10,14,13,16,11,15,8,7,9,3,4,6,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2,14.2,15.2,16.1/rA:26SO1N2N2N2N2NNNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;;s3;s4s5s10;s3;s6s7s10;s4s8s12;s1s5s6;s2s9s12;s1;s7;s7;s8;s8;s9;s9;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.042271 0.000000 5.890604 3.626473 0.000000 5.097827 4.322689 2.863890 0.000000 2.731071 6.427280 3.714174 2.367498 0.000000 2.665275 7.214438 3.687636 4.191325 2.461064 0.000000 5.005102 6.360958 2.836741 4.885007 4.193480 2.345976 0.000000 7.434700 2.691407 3.681070 2.336938 4.704384 6.311100 6.393081 0.000000 8.607479 2.329724 2.718636 4.896665 6.357032 6.301314 4.798745 4.308258 0.000000 4.525056 4.769147 1.365991 2.448589 2.463510 2.446582 2.440777 4.101633 4.084423 0.000000 3.999258 5.065788 2.462195 1.369591 1.380865 2.821767 3.736714 3.578892 5.017611 1.451956 0.000000 6.662773 2.438949 1.352414 2.473483 4.152212 4.780345 4.188355 2.457290 2.423235 2.333763 2.771831 0.000000 3.936013 6.066252 2.454812 3.744749 2.827407 1.355079 1.366095 5.553812 4.976745 1.454389 2.481496 3.679157 0.000000 6.313517 2.957241 2.444619 1.366878 3.603774 4.981629 5.057331 1.362399 3.784281 2.739371 2.341728 1.465997 4.191438 0.000000 1.812152 7.276592 4.080898 3.571039 1.350321 1.379368 3.580669 5.873751 6.799052 2.714917 2.315165 4.872956 2.321628 4.656457 0.000000 8.136739 1.282572 2.447360 3.842337 5.651100 6.115951 5.101657 2.946066 1.372658 3.701613 4.270635 1.498893 4.901749 2.587851 6.335592 0.000000 1.877165 9.198694 6.572156 4.919859 2.880350 4.114989 6.409471 7.140264 9.236179 5.263679 4.245633 7.010488 5.154325 6.273485 2.837014 8.506467 0.000000 5.033586 7.364081 3.854637 5.772128 4.768744 2.537745 1.018008 7.385695 5.713645 3.362713 4.542569 5.205975 2.062941 6.040330 3.904670 6.097845 6.635108 0.000000 5.926953 5.727007 2.477596 4.999123 4.777472 3.264265 1.017677 6.157803 3.948054 2.613246 4.048687 3.785518 2.063972 4.891059 4.383902 4.445667 7.218215 1.777433 0.000000 7.443742 3.639110 4.490844 2.499111 4.764669 6.679064 7.068673 1.019428 5.326404 4.678194 3.861656 3.372181 6.096208 2.050207 6.040986 3.965469 6.893056 8.031164 6.940666 0.000000 8.338223 1.878567 3.956929 3.264135 5.611152 7.006126 6.778796 1.031127 3.881051 4.663413 4.394893 2.613271 6.107876 2.056838 6.709968 2.525691 8.136202 7.792772 6.395344 1.811285 0.000000 8.038451 3.229536 2.290228 4.904547 6.001664 5.596154 3.888620 4.799246 1.020227 3.589921 4.742284 2.541468 4.244773 4.005218 6.255678 2.067661 8.846986 4.761158 2.984670 5.791894 4.557953 0.000000 9.622139 2.570900 3.735515 5.827072 7.368494 7.287951 5.669445 4.965656 1.018080 5.100833 6.021647 3.364960 5.951914 4.639279 7.814867 2.071684 10.248512 6.535141 4.757716 5.979735 4.366427 1.781018 0.000000 2.475442 8.818002 6.392102 4.550082 2.765698 4.318750 6.504675 6.683846 8.989477 5.146660 4.028331 6.717686 5.213146 5.894220 3.010118 8.192699 1.098631 6.821731 7.245851 6.391081 7.684398 8.664250 9.989242 0.000000 2.475395 8.819985 6.393807 4.551970 2.767104 4.319606 6.505548 6.685706 8.991053 5.148213 4.030057 6.719577 5.214267 5.896183 3.010933 8.194477 1.098631 6.822349 7.246769 6.392722 7.686072 8.665598 9.990770 1.792511 0.000000 2.418531 10.296700 7.647515 6.007337 3.973891 4.964417 7.301208 8.198978 10.324165 6.323654 5.344242 8.111081 6.104439 7.365515 3.788313 9.607526 1.101681 7.424113 8.159086 7.902969 9.203755 9.912760 11.338130 1.814752 1.814761 0.000000 0.9200449 0.2341142 0.1868490 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= 186 186 186 186 187 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 39723 LenC2= 6792 LenP2D= 22311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.70D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 186 186 186 187 187 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1165.49896691216 -1164.99942352449 0.499543387671 -1165.46471015037 -0.465286625881 -1165.75446845215 -0.289758301776 -1165.77765472222 -0.023186270071 -1165.80763299598 -0.029978273761 -1165.80945570342 -0.001822707442 -1165.80980949253 -0.000353789108 -1165.80983840998 -0.000028917446 -1165.80984395978 -0.000005549804 -1165.80990530595 -0.000061346173 -1165.80990497284 0.000000333111 -1165.80990547523 -0.000000502391 -1165.80990554088 -0.000000065641 -1165.80990556980 -0.000000028920 -1165.80990557220 -0.000000002407 -1165.80990557228 -0.000000000077 -1165.80990557231 -0.000000000032 -1165.80990557231 0.000000000005 -1165.80990557 19 1.161781232323e+03 -5.273510788918e+03 1.678535331392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00033298e+00 1.11104084e+00 1.40164839e-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 16 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.025979728 0.026127954 0.000776036 0.044054531 -0.053886595 -0.002126021 -0.004430689 0.013969622 0.000923935 0.004351456 -0.001981300 0.000046296 0.008472435 -0.006792834 -0.000129009 0.008709680 0.005305199 0.000870552 0.001488039 -0.004812872 -0.000288779 0.010480344 -0.001752095 0.000392813 -0.010014860 0.001096547 -0.000417784 -0.012941795 -0.001025718 -0.000751312 -0.002997238 0.009927775 0.000655299 0.011550604 -0.010860449 -0.000250047 -0.011920417 -0.002271919 -0.000808041 -0.009224781 -0.000668108 -0.000507441 0.024979315 0.001025593 0.001371204 -0.026735034 0.047091671 0.002444892 0.005094683 -0.031769393 -0.002289594 -0.008303981 0.001184625 -0.000326163 0.011284501 -0.001731705 0.000416710 -0.009750966 -0.004126338 -0.000827081 -0.001602518 0.008199093 0.000570914 -0.012336686 0.005188307 -0.000218224 0.009137709 -0.003733299 0.000160426 0.000242549 0.001701264 0.001555093 0.000402771 0.001947448 -0.001255047 -0.004009921 0.002647527 0.000010373 0.053886595 0.012895626 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1165.82074224135 -1165.82100681432 -0.000264572974 -1165.82089080061 0.000116013708 -1165.82102985314 -0.000139052524 -1165.82103751627 -0.000007663137 -1165.82112009894 -0.000082582664 -1165.82111997341 0.000000125524 -1165.82112020466 -0.000000231251 -1165.82112031561 -0.000000110943 -1165.82112034963 -0.000000034025 -1165.82112035064 -0.000000001008 -1165.82112035063 0.000000000008 -1165.82112035066 -0.000000000031 -1165.82112035068 -0.000000000015 -1165.82112035 14 1.161399503597e+03 -5.266968682426e+03 1.675419405233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 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 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 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 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|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 0.74108 1.22730 0.97836 1.00719 1.09224 0.83333 1.79263 1.79300 1.80915 0.21165 0.21128 0.20954 0.62623 0.63648 0.83185 0.42365 0.39808 0.90271 1.13249 0.85925 0.96661 0.87078 1.18070 1.14757 1.05512 0.35413 0.33755 0.40885 1.15968 0.83035 0.87704 0.76468 0.96934 1.13938 0.83146 -0.05776 0.25210 0.28899 1.15972 0.83031 0.88410 0.75846 0.93006 1.12124 0.88454 -0.13227 0.26655 0.29135 1.15970 0.83030 0.88181 0.74335 0.93033 1.10938 0.90759 -0.10793 0.17824 0.30234 1.15967 0.83042 0.87914 0.72995 1.00593 1.03050 0.91778 0.04990 0.08296 0.30319 1.15906 0.83132 0.82179 0.74124 1.00789 0.96575 1.18186 0.18795 0.19482 0.51309 1.15910 0.83123 0.82488 0.76143 1.02208 0.97089 1.15222 0.20386 0.19715 0.49796 1.15910 0.83130 0.82629 0.72903 1.00457 0.97258 1.17081 0.21099 0.18073 0.52439 1.17419 0.81409 0.75390 0.37237 0.85981 0.91705 0.86016 0.05624 0.07412 0.24058 1.17437 0.81404 0.77825 0.31606 0.89020 0.89787 0.77760 -0.07964 0.24547 0.20771 1.17428 0.81410 0.76023 0.40560 0.89139 0.87402 0.83751 -0.05457 0.10988 0.23728 1.17442 0.81397 0.78087 0.26038 0.90643 0.87641 0.76359 0.07065 0.04409 0.17474 1.17444 0.81408 0.77891 0.28311 0.88121 0.89322 0.76837 0.00371 0.11109 0.18476 1.17443 0.81418 0.76981 0.56434 0.89276 0.87266 0.77451 0.06663 0.26519 0.24599 1.17454 0.81400 0.79178 0.22932 0.90226 0.84566 0.73954 0.13592 0.01522 0.16133 1.17428 0.81431 0.72817 0.81166 0.95288 0.77303 0.96715 0.20475 0.12993 0.26637 0.48543 0.17516 0.48625 0.17811 0.48666 0.18474 0.46231 0.15326 0.48271 0.17743 0.48702 0.17458 0.50459 0.21071 0.50461 0.21074 0.50627 0.25621 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 S O N N N N N N N C C C C C C C C H H H H H H H H H 0.274266 -0.313048 -0.055256 0.005942 0.064891 0.010566 -0.604758 -0.620796 -0.609784 -0.122532 -0.021944 -0.049715 0.134453 0.107096 -0.440508 0.190443 -0.822539 0.339408 0.335646 0.328595 0.384425 0.339859 0.338405 0.284703 0.284658 0.237526 0.00000 9.33879885e-01 1.20378180e+00 1.41425843e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3737 3.0597 0.3595 3.8891 -110.5651 -83.5979 -108.3894 13.7366 0.4787 2.0497 -9.7143 17.2529 -7.5386 13.7366 0.4787 2.0497 91.8393 25.4932 71.3660 73.5018 -12.2971 22.9534 37.7485 -11.2104 24.9891 -0.0767 -5536.8675 -1066.7181 -172.9340 493.6713 -110.5708 -73.6791 -25.4866 -165.4614 -52.4395 -979.1968 -984.4787 -294.7616 27.5355 -56.5470 3.5454 0 -1165.8211204 4.856E-9 2.192E-4 -7.2223476,12.8270835,-5.6047359,10.2128327,0.3558923,1.5238888 C01 [X(C8H9N7O1S1)] 0.9338799 1.2037818 0.1414258 @ 0.000247748 0.000745562 0.000049810 -0.000363572 0.000228831 -0.000055911 0.000044193 -0.000001198 0.000003446 -0.000094127 0.000117366 0.000009764 -0.000306458 0.000242418 -0.000022042 -0.000042676 -0.000031715 -0.000027696 -0.000067239 -0.000027957 -0.000000023 -0.000043750 -0.000205171 -0.000028091 0.000220318 -0.000047866 -0.000011504 -0.000084448 -0.000091422 0.000005847 0.000289963 0.000002029 0.000002876 0.000254628 -0.000114148 -0.000011230 0.000019592 0.000086878 -0.000014063 0.000158408 0.000024745 -0.000016900 -0.000009476 -0.000317304 0.000052005 -0.000186928 -0.000177984 0.000087723 -0.000186800 -0.001379211 -0.000119182 0.000088524 -0.000035710 0.000000449 -0.000040789 -0.000002836 -0.000005497 -0.000004492 0.000079953 0.000005968 0.000023315 0.000254418 0.000051373 0.000076924 -0.000094138 -0.000007087 -0.000131323 -0.000011138 -0.000006311 0.000033337 0.000266688 0.000029615 0.000030509 0.000260275 0.000009683 0.000074618 0.000228633 0.000016981 242.19689999999986 AuxInfo=1/0/N:17,12,10,14,13,16,11,15,8,7,9,3,4,6,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2,14.2,15.2,16.1/rA:26SO1N2N2N2N2NNNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;;s3;s4s5s10;s3;s6s7s10;s4s8s12;s1s5s6;s2s9s12;s1;s7;s7;s8;s8;s9;s9;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000256788 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H9N7OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.19689999999986 0 1 AuxInfo=1/0/N:17,12,10,14,13,16,11,15,8,7,9,3,4,6,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2,14.2,15.2,16.1/rA:26SO1N2N2N2N2NNNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;;s3;s4s5s10;s3;s6s7s10;s4s8s12;s1s5s6;s2s9s12;s1;s7;s7;s8;s8;s9;s9;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25338.inp" -scrdir="/scratch/" chk=000256788-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 000256788 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 32 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.001434 0.000224 0.008914 0.002392 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.444532e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1264.3286487101 196 456 196 65 65 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 26 26 26 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 0 242.19689999999986 AuxInfo=1/0/N:17,12,10,14,13,16,11,15,8,7,9,3,4,6,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2,14.2,15.2,16.1/rA:26SO1N2N2N2N2NNNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;;s3;s4s5s10;s3;s6s7s10;s4s8s12;s1s5s6;s2s9s12;s1;s7;s7;s8;s8;s9;s9;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.042271 0.000000 5.890605 3.626473 0.000000 5.097827 4.322689 2.863890 0.000000 2.731072 6.427280 3.714174 2.367498 0.000000 2.665275 7.214438 3.687636 4.191325 2.461064 0.000000 5.005102 6.360958 2.836741 4.885007 4.193480 2.345976 0.000000 7.434700 2.691407 3.681070 2.336938 4.704385 6.311100 6.393081 0.000000 8.607479 2.329724 2.718635 4.896665 6.357032 6.301314 4.798745 4.308257 0.000000 4.525057 4.769146 1.365991 2.448588 2.463510 2.446582 2.440778 4.101633 4.084423 0.000000 3.999258 5.065788 2.462195 1.369591 1.380865 2.821767 3.736714 3.578892 5.017611 1.451956 0.000000 6.662773 2.438949 1.352414 2.473483 4.152212 4.780345 4.188355 2.457290 2.423234 2.333763 2.771832 0.000000 3.936013 6.066252 2.454811 3.744749 2.827407 1.355079 1.366094 5.553812 4.976745 1.454389 2.481496 3.679156 0.000000 6.313517 2.957241 2.444619 1.366878 3.603774 4.981629 5.057331 1.362399 3.784281 2.739370 2.341728 1.465997 4.191437 0.000000 1.812153 7.276592 4.080898 3.571039 1.350321 1.379367 3.580668 5.873751 6.799051 2.714917 2.315165 4.872956 2.321628 4.656457 0.000000 8.136740 1.282572 2.447360 3.842336 5.651100 6.115951 5.101657 2.946066 1.372658 3.701613 4.270636 1.498893 4.901749 2.587851 6.335592 0.000000 1.877165 9.198694 6.572156 4.919859 2.880350 4.114989 6.409470 7.140264 9.236179 5.263679 4.245633 7.010488 5.154325 6.273485 2.837015 8.506467 0.000000 5.033586 7.364082 3.854637 5.772129 4.768744 2.537745 1.018008 7.385695 5.713645 3.362714 4.542569 5.205976 2.062942 6.040330 3.904670 6.097846 6.635108 0.000000 5.926953 5.727007 2.477596 4.999123 4.777472 3.264265 1.017678 6.157803 3.948054 2.613247 4.048687 3.785518 2.063971 4.891059 4.383901 4.445667 7.218214 1.777433 0.000000 7.443742 3.639110 4.490844 2.499111 4.764669 6.679064 7.068674 1.019429 5.326404 4.678194 3.861656 3.372181 6.096208 2.050208 6.040986 3.965469 6.893055 8.031164 6.940667 0.000000 8.338223 1.878566 3.956929 3.264135 5.611152 7.006126 6.778796 1.031127 3.881051 4.663412 4.394894 2.613270 6.107876 2.056838 6.709968 2.525691 8.136202 7.792773 6.395344 1.811286 0.000000 8.038451 3.229536 2.290228 4.904546 6.001664 5.596154 3.888620 4.799245 1.020227 3.589921 4.742284 2.541467 4.244773 4.005218 6.255677 2.067661 8.846985 4.761158 2.984669 5.791895 4.557952 0.000000 9.622139 2.570900 3.735515 5.827072 7.368495 7.287951 5.669446 4.965656 1.018080 5.100833 6.021647 3.364960 5.951914 4.639280 7.814867 2.071684 10.248512 6.535142 4.757716 5.979736 4.366426 1.781019 0.000000 2.475441 8.818002 6.392102 4.550082 2.765698 4.318750 6.504674 6.683846 8.989477 5.146660 4.028330 6.717686 5.213146 5.894220 3.010117 8.192698 1.098630 6.821730 7.245850 6.391081 7.684398 8.664250 9.989242 0.000000 2.475395 8.819986 6.393807 4.551971 2.767104 4.319606 6.505548 6.685707 8.991053 5.148214 4.030057 6.719577 5.214267 5.896183 3.010933 8.194477 1.098630 6.822350 7.246769 6.392722 7.686073 8.665598 9.990770 1.792511 0.000000 2.418531 10.296700 7.647515 6.007337 3.973891 4.964418 7.301208 8.198978 10.324165 6.323654 5.344242 8.111082 6.104439 7.365515 3.788313 9.607526 1.101681 7.424114 8.159086 7.902969 9.203756 9.912760 11.338130 1.814751 1.814761 0.000000 C8H9N7OS 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 0 242.19689999999986 AuxInfo=1/0/N:17,12,10,14,13,16,11,15,8,7,9,3,4,6,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,13.2,14.2,15.2,16.1/rA:26SO1N2N2N2N2NNNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;;s3;s4s5s10;s3;s6s7s10;s4s8s12;s1s5s6;s2s9s12;s1;s7;s7;s8;s8;s9;s9;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9200450 0.2341141 0.1868490 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= 7750 NPrTT= 39723 LenC2= 6792 LenP2D= 22311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.70D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 186 186 186 186 187 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1165.51233448532 -1164.94962355307 0.562710932252 -1165.46618624534 -0.516562692271 -1165.76371328847 -0.297527043123 -1165.78660026108 -0.022886972609 -1165.81849676500 -0.031896503921 -1165.82060210314 -0.002105338144 -1165.82094161574 -0.000339512603 -1165.82097487605 -0.000033260303 -1165.82098168982 -0.000006813776 -1165.82111610499 -0.000134415161 -1165.82111574631 0.000000358679 -1165.82111630652 -0.000000560209 -1165.82111642218 -0.000000115669 -1165.82111647511 -0.000000052923 -1165.82111647844 -0.000000003332 -1165.82111647871 -0.000000000276 -1165.82111647872 -0.000000000006 -1165.82111647874 -0.000000000020 -1165.82111648 19 1.161399553316e+03 -5.266968735861e+03 1.675419417357e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201012. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.05D-14 1.23D-09 XBig12= 1.43D+03 3.08D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.05D-14 1.23D-09 XBig12= 3.11D+02 2.77D+00. 78 vectors produced by pass 2 Test12= 1.05D-14 1.23D-09 XBig12= 1.74D+00 2.45D-01. 78 vectors produced by pass 3 Test12= 1.05D-14 1.23D-09 XBig12= 1.32D-03 4.16D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.23D-09 XBig12= 5.84D-07 1.53D-04. 18 vectors produced by pass 5 Test12= 1.05D-14 1.23D-09 XBig12= 8.11D-11 1.11D-06. 2 vectors produced by pass 6 Test12= 1.05D-14 1.23D-09 XBig12= 9.67D-15 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 401 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.811 5.238 188.553 0.000 0.001 64.408 702.962 71.777 435.958 0.028 0.010 97.574 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1414.300S 2018-02-23T17:36:52.000+01:00 -88.09577 -18.75593 -14.04699 -14.03968 -14.03466 -14.02261 -14.00995 -14.00744 -13.99936 -10.02709 -10.01006 -10.00767 -9.99819 -9.99160 -9.97293 -9.96425 -9.91279 -7.69695 -5.72003 -5.71440 -5.70709 -0.96615 -0.94113 -0.91201 -0.88468 -0.86882 -0.84264 -0.82991 -0.79789 -0.74014 -0.71095 -0.65170 -0.62656 -0.60577 -0.58560 -0.56736 -0.53640 -0.52199 -0.51730 -0.50553 -0.47663 -0.46649 -0.45539 -0.44778 -0.43030 -0.42145 -0.39678 -0.39407 -0.37378 -0.37161 -0.36599 -0.35173 -0.34105 -0.32072 -0.29463 -0.29025 -0.28242 -0.25951 -0.24712 -0.23565 -0.22370 -0.22246 -0.21666 -0.20168 -0.20162 -0.12101 -0.07368 -0.04021 -0.02227 0.00931 0.03261 0.04108 0.04351 0.06594 0.07973 0.08700 0.11269 0.11967 0.12313 0.13637 0.14762 0.16164 0.17201 0.17257 0.17862 0.19138 0.19608 0.20001 0.21104 0.22481 0.23267 0.24573 0.25400 0.25485 0.26667 0.26944 0.27176 0.27488 0.30823 0.31024 0.31865 0.32581 0.33235 0.33536 0.34116 0.34846 0.36884 0.36960 0.38566 0.39550 0.40308 0.40463 0.41535 0.42237 0.43253 0.43923 0.46220 0.46253 0.47131 0.47571 0.47609 0.50230 0.51313 0.51873 0.52166 0.53230 0.56190 0.58086 0.58847 0.59112 0.59783 0.62591 0.62614 0.66724 0.67665 0.69326 0.69993 0.70267 0.72434 0.74303 0.74439 0.75300 0.76104 0.76798 0.81401 0.81449 0.85154 0.86551 0.89831 0.91530 0.92942 0.95870 0.97059 0.97148 1.00255 1.01925 1.03978 1.05521 1.06085 1.07887 1.07950 1.09785 1.10324 1.11159 1.15528 1.19550 1.22391 1.33021 1.36270 1.38155 1.44471 1.47510 1.48998 1.56242 1.66861 5.11787 5.12931 5.20194 7.42878 22.30856 22.38797 22.46537 22.52932 22.55304 22.56932 22.62447 22.65738 31.43772 31.45538 31.47086 31.51909 31.53110 31.54775 31.58487 41.53661 191.68324 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 S O N N N N N N N C C C C C C C C H H H H H H H H H 0.274218 -0.313013 -0.055189 0.005910 0.064862 0.010629 -0.604716 -0.620780 -0.609756 -0.122530 -0.021958 -0.049817 0.134384 0.107139 -0.440452 0.190404 -0.822541 0.339400 0.335633 0.328592 0.384417 0.339857 0.338405 0.284715 0.284657 0.237530 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 S O N N N N N N N C C C C C C C C 0.274218 -0.313013 -0.055189 0.005910 0.064862 0.010629 0.070318 0.092230 0.068506 -0.122530 -0.021958 -0.049817 0.134384 0.107139 -0.440452 0.190404 -0.015639 0.00000 -9.53240778e-01 1.19672110e+00 2.47597320e-03 3.16811018e+02 5.23838777e+00 1.88553276e+02 -3.30360794e-04 8.82432736e-04 6.44078779e+01 -4.6737 -0.0016 -0.0007 0.0008 2.8537 8.1644 36.7336 74.7011 80.5427 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 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 36.7070 74.6892 80.5423 101.2572 118.7142 122.2090 152.8848 176.8100 195.6053 260.6596 274.5198 283.9321 308.3244 326.1216 347.2573 425.7641 435.8561 470.5438 487.0797 537.1889 537.2413 553.4459 571.7842 573.9065 607.1454 631.2919 641.4806 649.2056 658.5966 667.9372 670.6248 692.0599 745.1852 775.8413 795.2539 800.1776 825.8263 884.7487 981.4776 993.6655 1015.0146 1051.9780 1059.7578 1114.9924 1161.3439 1204.4871 1286.6172 1318.1702 1334.7549 1347.3889 1385.8715 1392.1061 1425.2558 1433.0123 1447.1692 1450.9788 1496.9780 1509.9849 1535.2429 1557.2557 1595.1819 1608.9936 1624.6873 3023.5021 3147.0075 3156.5344 3351.7514 3512.3758 3537.5482 3619.7711 3677.0446 3694.0900 5.2635 3.4177 4.6075 1.2893 4.9210 4.5938 7.7427 4.1961 7.6336 3.4666 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