Gaussian 09 GINC-KIMIK2022 CBGUSER 000242801 EM64L-G09RevD.01 16-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 152.12739999999997 0 1 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:7.1,8.1/rA:22SOO1O1CCCCCCHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s5;s2s6;s7;s8;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14819.inp" -scrdir="/scratch/" chk=000242801.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 000242801 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 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 3 4 5 6 7 8 7 11 12 8 13 14 9 15 10 16 17 18 19 20 21 22 1.4504 1.4524 1.7607 1.7607 1.4495 1.4495 1.5301 1.1091 1.1105 1.5301 1.1105 1.1091 1.5218 1.1161 1.5218 1.1161 1.0948 1.0988 1.0987 1.0988 1.0948 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 3 3 3 4 4 5 7 1 1 1 7 7 11 1 1 1 8 8 13 2 2 2 5 5 9 2 2 2 6 6 10 7 7 7 17 17 18 8 8 8 20 20 21 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 5 6 5 6 6 8 7 11 12 11 12 12 8 13 14 13 14 14 5 9 15 9 15 15 6 10 16 10 16 16 17 18 19 18 19 19 20 21 22 21 22 22 119.2337 108.1909 108.1909 107.9073 107.9074 104.4463 115.6926 110.8463 111.3372 111.1968 109.9449 109.9556 103.3212 110.8459 111.1969 111.3375 109.9553 109.9452 103.3212 108.9791 103.3075 108.7599 113.071 110.8 111.5636 108.9786 103.3076 108.7601 113.0709 110.8002 111.5636 111.8149 110.7357 111.3821 108.2091 108.1716 106.3077 110.7356 111.8148 111.382 108.2092 106.3078 108.1717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 8 8 8 7 7 7 1 1 1 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 2 2 2 5 5 5 15 15 15 2 2 2 6 6 6 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 5 9 15 6 10 16 2 9 15 2 9 15 2 9 15 2 10 16 2 10 16 2 10 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 -162.3205 74.9536 -39.6795 67.4072 -55.3187 -169.9518 -47.2336 -169.9595 75.4074 162.3214 39.681 -74.9524 -67.4062 169.9533 55.3199 47.2345 -75.4059 169.9607 -70.512 169.0118 50.3787 70.5131 -169.011 -50.3777 57.1996 171.4709 -62.4335 -179.2709 -64.9996 61.096 -66.1589 48.1124 174.208 -57.2014 -171.4725 62.4318 66.1567 -48.1144 -174.21 179.2687 64.9976 -61.0981 176.5327 -62.7077 55.3699 58.8874 179.6471 -62.2753 -66.7993 53.9604 172.0379 62.7083 -176.532 -55.3692 -179.647 -58.8873 62.2755 -53.9601 66.7995 -172.0377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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= 3916 NPrTT= 19160 LenC2= 3779 LenP2D= 12968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.59D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00477 0.00558 0.00800 0.01459 0.02960 0.03212 0.04414 0.04457 0.04737 0.04743 0.05098 0.05260 0.05630 0.05630 0.05803 0.05849 0.06810 0.07414 0.07960 0.07997 0.08125 0.08206 0.09382 0.09633 0.10183 0.12486 0.13692 0.14524 0.16000 0.16000 0.16000 0.16027 0.16171 0.16826 0.18833 0.19296 0.20906 0.23347 0.27739 0.28686 0.30124 0.30191 0.31165 0.31963 0.32287 0.32546 0.32586 0.32699 0.32713 0.33816 0.33826 0.33828 0.34259 0.34284 0.34788 0.37188 0.38223 0.61121 0.94978 RFO step: Lambda=-4.13645168D-07. 1 2 3 0.00112239 0.00000149 0.00000000 0.00000264 0.00000254 0.00000254 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.08758 3.10353 3.65646 3.65645 2.80221 2.80222 2.90591 2.08217 2.08136 2.90590 2.08136 2.08217 2.89574 2.10130 2.89574 2.10130 2.08695 2.08405 2.08602 2.08405 2.08695 2.08602 2.13076 1.92082 1.92082 1.85839 1.85839 1.73184 1.99555 1.89287 1.81458 1.82582 1.98123 1.97934 1.95409 1.89286 1.82582 1.81458 1.97934 1.98123 1.95409 1.93373 1.85454 1.90696 1.94425 1.89732 1.92677 1.93371 1.85453 1.90696 1.94428 1.89731 1.92677 1.93541 1.91026 1.93166 1.89631 1.89965 1.88961 1.91025 1.93542 1.93167 1.89631 1.88961 1.89965 -2.89933 1.27037 -0.78191 1.04096 -1.07253 -3.12482 -0.88498 -2.99847 1.23243 2.89935 0.78194 -1.27035 -1.04094 3.12483 1.07255 0.88500 -1.23241 2.99849 -1.27001 2.89874 0.81994 1.27003 -2.89870 -0.81990 1.08281 -3.13980 -1.01291 3.09003 -1.13258 0.99432 -0.93719 1.12339 -3.03290 -1.08285 3.13976 1.01286 0.93715 -1.12342 3.03285 -3.09007 1.13254 -0.99436 -3.13430 -1.04244 1.03880 1.04122 3.13308 -1.06887 -1.06852 1.02333 3.10458 1.04243 3.13429 -1.03880 -3.13309 -1.04124 1.06885 -1.02334 1.06851 -3.10458 -0.00027 -0.00013 0.00002 0.00002 -0.00002 -0.00002 -0.00007 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00006 -0.00001 0.00006 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00008 0.00006 0.00006 0.00000 0.00000 -0.00003 -0.00006 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00004 0.00001 0.00004 -0.00002 -0.00001 -0.00006 0.00001 0.00004 0.00004 -0.00002 -0.00001 -0.00006 0.00001 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00005 -0.00002 -0.00004 0.00000 0.00004 0.00001 0.00001 0.00005 0.00002 0.00005 0.00004 0.00002 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 -0.00005 0.00000 0.00007 0.00004 0.00000 -0.00007 -0.00004 0.00004 0.00000 0.00002 0.00004 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00004 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00072 -0.00062 -0.00052 -0.00052 0.00017 0.00017 0.00002 0.00006 0.00010 0.00002 0.00010 0.00006 -0.00001 -0.00014 -0.00001 -0.00014 0.00008 0.00001 -0.00017 0.00001 0.00008 -0.00017 -0.00081 0.00085 0.00085 -0.00008 -0.00008 -0.00078 -0.00032 0.00028 0.00053 0.00050 -0.00037 -0.00031 -0.00043 0.00028 0.00050 0.00053 -0.00031 -0.00037 -0.00043 0.00034 -0.00018 -0.00027 -0.00059 0.00045 0.00024 0.00034 -0.00018 -0.00027 -0.00059 0.00045 0.00024 -0.00012 0.00025 -0.00013 -0.00008 0.00005 0.00005 0.00025 -0.00012 -0.00013 -0.00008 0.00005 0.00005 -0.00176 -0.00176 -0.00171 -0.00128 -0.00128 -0.00123 -0.00089 -0.00089 -0.00084 0.00176 0.00171 0.00176 0.00128 0.00123 0.00128 0.00089 0.00084 0.00089 0.00131 0.00194 0.00190 -0.00131 -0.00194 -0.00190 0.00053 0.00015 0.00037 0.00116 0.00078 0.00100 -0.00009 -0.00046 -0.00024 -0.00053 -0.00015 -0.00037 0.00008 0.00046 0.00024 -0.00116 -0.00078 -0.00100 0.00095 0.00092 0.00106 0.00099 0.00097 0.00110 0.00065 0.00063 0.00076 -0.00092 -0.00094 -0.00106 -0.00097 -0.00099 -0.00110 -0.00063 -0.00065 -0.00076 -0.00004 0.00010 0.00014 0.00014 0.00000 0.00000 -0.00020 -0.00005 -0.00007 -0.00020 -0.00007 -0.00005 0.00024 0.00005 0.00024 0.00005 -0.00010 -0.00005 0.00018 -0.00005 -0.00010 0.00018 -0.00029 0.00014 0.00014 0.00011 0.00011 -0.00017 0.00000 -0.00015 0.00005 -0.00012 -0.00022 0.00014 0.00028 -0.00015 -0.00012 0.00005 0.00014 -0.00022 0.00028 0.00018 -0.00010 0.00008 -0.00013 -0.00017 0.00015 0.00018 -0.00010 0.00008 -0.00013 -0.00017 0.00015 0.00003 -0.00016 0.00022 -0.00009 0.00002 -0.00004 -0.00016 0.00003 0.00022 -0.00009 -0.00004 0.00002 -0.00056 -0.00025 -0.00053 -0.00036 -0.00005 -0.00034 -0.00044 -0.00013 -0.00042 0.00056 0.00053 0.00025 0.00036 0.00034 0.00005 0.00044 0.00042 0.00013 0.00036 0.00048 0.00032 -0.00036 -0.00048 -0.00032 0.00020 0.00010 0.00010 0.00003 -0.00006 -0.00007 0.00036 0.00027 0.00026 -0.00020 -0.00010 -0.00010 -0.00036 -0.00027 -0.00026 -0.00003 0.00006 0.00007 0.00013 -0.00006 -0.00007 0.00005 -0.00014 -0.00015 0.00025 0.00006 0.00005 0.00006 -0.00013 0.00007 0.00014 -0.00005 0.00015 -0.00005 -0.00025 -0.00005 -0.00076 -0.00052 -0.00038 -0.00038 0.00017 0.00017 -0.00019 0.00001 0.00003 -0.00019 0.00003 0.00001 0.00023 -0.00008 0.00023 -0.00008 -0.00002 -0.00004 0.00002 -0.00004 -0.00002 0.00002 -0.00111 0.00098 0.00098 0.00003 0.00003 -0.00095 -0.00033 0.00014 0.00058 0.00037 -0.00060 -0.00017 -0.00015 0.00014 0.00037 0.00058 -0.00017 -0.00060 -0.00015 0.00052 -0.00028 -0.00019 -0.00072 0.00028 0.00039 0.00052 -0.00028 -0.00019 -0.00072 0.00028 0.00039 -0.00010 0.00009 0.00009 -0.00017 0.00007 0.00001 0.00009 -0.00010 0.00009 -0.00017 0.00001 0.00007 -0.00232 -0.00201 -0.00224 -0.00164 -0.00133 -0.00157 -0.00133 -0.00102 -0.00125 0.00232 0.00224 0.00201 0.00164 0.00157 0.00133 0.00133 0.00126 0.00102 0.00167 0.00242 0.00221 -0.00167 -0.00242 -0.00221 0.00072 0.00025 0.00047 0.00119 0.00072 0.00093 0.00028 -0.00019 0.00002 -0.00073 -0.00025 -0.00047 -0.00028 0.00019 -0.00002 -0.00119 -0.00072 -0.00093 0.00108 0.00087 0.00099 0.00104 0.00082 0.00095 0.00090 0.00068 0.00081 -0.00087 -0.00108 -0.00099 -0.00082 -0.00103 -0.00095 -0.00068 -0.00090 -0.00081 3.08682 3.10301 3.65607 3.65607 2.80238 2.80239 2.90572 2.08218 2.08139 2.90572 2.08139 2.08218 2.89598 2.10121 2.89598 2.10121 2.08693 2.08402 2.08604 2.08402 2.08693 2.08604 2.12966 1.92180 1.92180 1.85842 1.85842 1.73090 1.99523 1.89301 1.81516 1.82619 1.98063 1.97917 1.95395 1.89300 1.82619 1.81516 1.97917 1.98063 1.95395 1.93425 1.85426 1.90677 1.94354 1.89760 1.92716 1.93423 1.85426 1.90677 1.94356 1.89759 1.92716 1.93532 1.91035 1.93176 1.89614 1.89972 1.88962 1.91035 1.93532 1.93176 1.89614 1.88962 1.89972 -2.90164 1.26836 -0.78416 1.03931 -1.07386 -3.12638 -0.88631 -2.99949 1.23118 2.90166 0.78418 -1.26834 -1.03930 3.12640 1.07388 0.88633 -1.23116 2.99950 -1.26834 2.90116 0.82215 1.26837 -2.90112 -0.82211 1.08353 -3.13955 -1.01244 3.09122 -1.13186 0.99525 -0.93691 1.12319 -3.03288 -1.08357 3.13951 1.01239 0.93687 -1.12323 3.03283 -3.09126 1.13183 -0.99530 -3.13322 -1.04158 1.03979 1.04225 3.13390 -1.06792 -1.06763 1.02402 3.10539 1.04157 3.13321 -1.03980 -3.13392 -1.04227 1.06791 -1.02403 1.06762 -3.10539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000267 0.000038 0.004626 0.001122 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.545092e-07 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 1 1 1 1 2 2 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 3 4 5 6 7 8 7 11 12 8 13 14 9 15 10 16 17 18 19 20 21 22 1.6339 1.6423 1.9349 1.9349 1.4829 1.4829 1.5377 1.1018 1.1014 1.5377 1.1014 1.1018 1.5324 1.112 1.5324 1.112 1.1044 1.1028 1.1039 1.1028 1.1044 1.1039 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 3 3 3 4 4 5 7 1 1 1 7 7 11 1 1 1 8 8 13 2 2 2 5 5 9 2 2 2 6 6 10 7 7 7 17 17 18 8 8 8 20 20 21 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 5 6 5 6 6 8 7 11 12 11 12 12 8 13 14 13 14 14 5 9 15 9 15 15 6 10 16 10 16 16 17 18 19 18 19 19 20 21 22 21 22 22 122.0837 110.055 110.0551 106.4779 106.4777 99.2274 114.3368 108.4534 103.9676 104.6117 113.5158 113.4078 111.9613 108.4528 104.612 103.9675 113.4079 113.516 111.9614 110.7944 106.2573 109.2609 111.3976 108.7084 110.3957 110.7937 106.257 109.261 111.3988 108.7081 110.3957 110.891 109.4498 110.6762 108.6507 108.842 108.2667 109.4495 110.8912 110.6763 108.6507 108.2667 108.8421 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 8 8 8 7 7 7 1 1 1 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 2 2 2 5 5 5 15 15 15 2 2 2 6 6 6 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 5 9 15 6 10 16 2 9 15 2 9 15 2 9 15 2 10 16 2 10 16 2 10 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 -166.1192 72.7868 -44.8004 59.6425 -61.4516 -179.0387 -50.7055 -171.7996 70.6133 166.1203 44.8016 -72.7858 -59.6415 179.0398 61.4524 50.7066 -70.6121 171.8006 -72.7662 166.0856 46.9789 72.7675 -166.0834 -46.9768 62.0403 -179.8974 -58.0352 177.0458 -64.8919 56.9703 -53.697 64.3653 -173.7725 -62.0426 179.8951 58.0323 53.6948 -64.3675 173.7697 -177.0478 64.8899 -56.9729 -179.5823 -59.7276 59.5187 59.6574 179.5121 -61.2416 -61.2219 58.6328 177.8791 59.727 179.5815 -59.5191 -179.5131 -59.6586 61.2408 -58.6333 61.2213 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.12739999999997 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:7.1,8.1/rA:22SOO1O1CCCCCCHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s5;s2s6;s7;s8;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.008217 0.000000 1.450353 4.171867 0.000000 1.452437 3.663524 2.504128 0.000000 1.760660 2.425892 2.607263 2.604244 0.000000 1.760659 2.425884 2.607262 2.604245 2.783258 0.000000 2.712636 1.449549 3.911997 3.163611 1.530074 3.028611 0.000000 2.712627 1.449549 3.911991 3.163592 3.028609 1.530072 2.454445 0.000000 4.099172 2.330816 5.109627 4.610850 2.545991 4.389885 1.521836 3.687026 0.000000 4.099163 2.330815 5.109627 4.610822 4.389891 2.545985 3.687022 1.521832 4.594996 0.000000 2.398115 3.389295 3.012515 2.858102 1.109069 3.771045 2.174600 4.023043 2.843811 5.434535 0.000000 2.397307 2.734717 2.759105 3.550484 1.110514 3.139569 2.175820 3.512705 2.715805 4.648967 1.740930 0.000000 2.397308 2.734686 2.759115 3.550488 3.139557 1.110515 3.512679 2.175815 4.648923 2.715809 4.182395 3.098388 0.000000 2.398118 3.389291 3.012510 2.858116 3.771049 1.109068 4.023055 2.174601 5.434539 2.843792 4.667465 4.182402 1.740931 0.000000 2.953746 2.094625 4.311231 2.856820 2.190806 3.365432 1.116093 2.645954 2.193210 3.947768 2.536880 3.108083 4.114066 4.169012 0.000000 2.953721 2.094629 4.311210 2.856782 3.365412 2.190806 2.645952 1.116094 3.947780 2.193205 4.168973 4.114071 3.108083 2.536898 2.344890 0.000000 4.489591 3.317170 5.398986 4.868989 2.815722 5.130179 2.180139 4.579393 1.094846 5.617852 2.670724 3.019974 5.439926 6.162241 2.598018 4.716318 0.000000 4.877232 2.598921 6.012877 5.236229 3.497587 4.917713 2.169658 3.904662 1.098788 4.575743 3.833598 3.745806 5.228266 5.893875 2.503130 4.041570 1.777039 0.000000 4.402519 2.546776 5.201203 5.198729 2.837027 4.539162 2.177677 3.976729 1.098684 4.683517 3.265517 2.558939 4.530434 5.631920 3.109412 4.499596 1.776534 1.758525 0.000000 4.877220 2.598923 6.012874 5.236194 4.917716 3.497580 3.904656 2.169653 4.575748 1.098789 5.893865 5.228312 3.745807 3.833584 4.041546 2.503122 5.615110 4.293826 4.739422 0.000000 4.489573 3.317167 5.398976 4.868949 5.130177 2.815713 4.579388 2.180133 5.617853 1.094846 6.162226 5.439961 3.019988 2.670699 4.716310 2.598013 6.607531 5.615110 5.741333 1.777040 0.000000 4.402521 2.546769 5.201217 5.198713 4.539180 2.837020 3.976723 2.177672 4.683507 1.098683 5.631935 4.530494 2.558941 3.265490 4.499583 3.109407 5.741326 4.739397 4.511033 1.758526 1.776534 0.000000 1.5151262 1.0718816 0.7467039 -9.98174 -9.93985 -9.93983 -9.90341 -9.90341 -7.91731 -5.93701 -5.93411 -5.93232 -1.08056 -0.97658 -0.95521 -0.77190 -0.77174 -0.68066 -0.68063 -0.58238 -0.57947 -0.54088 -0.49821 -0.47999 -0.46507 -0.43725 -0.42240 -0.40591 -0.39453 -0.37767 -0.37194 -0.36693 -0.36450 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3.870041 5.266156 5.972720 2.504037 4.059914 1.793002 0.000000 4.584803 2.657889 5.575089 5.343235 2.803519 4.716271 2.182016 4.113585 1.103877 4.944938 3.256129 2.693236 4.633049 5.801310 3.104627 4.584481 1.795996 1.788281 0.000000 4.992540 2.640688 6.333675 5.237826 5.007284 3.487631 3.950150 2.165593 4.697733 1.102834 5.972689 5.266191 3.870065 3.870789 4.059857 2.504035 5.707140 4.379602 4.956744 0.000000 4.580115 3.392683 5.682884 4.864633 5.250361 2.794326 4.634516 2.185104 5.756281 1.104367 6.237163 5.474299 3.231980 2.689897 4.700946 2.543339 6.703052 5.707159 5.994566 1.793002 0.000000 4.584825 2.657890 5.575133 5.343218 4.716314 2.803536 4.113587 2.182017 4.944937 1.103876 5.801345 4.633137 2.693281 3.256123 4.584476 3.104628 5.994565 4.956743 4.879749 1.788280 1.795997 0.000000 1.3834794 0.9686443 0.6900343 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= 131 131 131 131 131 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 3916 NPrTT= 19160 LenC2= 3759 LenP2D= 12750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.46D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -858.183418975021 -858.186756709894 -0.003337734873 -858.570456686563 -0.383699976668 -858.610284588557 -0.039827901994 -858.677264287427 -0.066979698871 -858.677924391412 -0.000660103985 -858.678128227331 -0.000203835919 -858.678154255141 -0.000026027810 -858.678159426054 -0.000005170914 -858.678385615383 -0.000226189329 -858.678385978352 -0.000000362969 -858.678385927605 0.000000050747 -858.678386008357 -0.000000080752 -858.678386009781 -0.000000001424 -858.678386010025 -0.000000000244 -858.678386010043 -0.000000000018 -858.678386010046 -0.000000000003 -858.678386010 17 8.571191521820e+02 -3.479112108743e+03 1.034988471192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.91625213e+00 -2.47129568e-04 2.61684329e-01 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 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.091547674 -0.000007861 0.046293435 -0.016901901 -0.000001249 0.007974716 0.144266991 0.000035379 0.124263263 0.033507001 -0.000016480 -0.187175734 -0.038712610 0.059907029 0.017934380 -0.038697047 -0.059914810 0.017948684 -0.007708012 0.005276705 -0.003449027 -0.007704357 -0.005278549 -0.003448452 -0.001945480 0.007375294 -0.002025669 -0.001944952 -0.007376824 -0.002024686 0.006565198 -0.009220116 -0.005941794 0.000976743 -0.010337011 -0.002839476 0.000974133 0.010336332 -0.002842665 0.006563402 0.009220485 -0.005944309 0.002262705 0.002961862 0.002133754 0.002264669 -0.002959952 0.002135037 0.002340690 0.006215167 -0.002029338 -0.001028404 -0.001612295 -0.003490357 0.002578093 -0.001946487 0.004023060 -0.001028786 0.001610778 -0.003490360 0.002342318 -0.006215282 -0.002028031 0.002577280 0.001947886 0.004023571 0.187175734 0.037979938 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -858.759999960519 -858.760063159668 -0.000063199149 -858.760048797003 0.000014362666 -858.760064973939 -0.000016176936 -858.760065303093 -0.000000329154 -858.760029338927 0.000035964165 -858.760029406044 -0.000000067117 -858.760029371787 0.000000034257 -858.760029618297 -0.000000246510 -858.760029666006 -0.000000047709 -858.760029669258 -0.000000003251 -858.760029669433 -0.000000000175 -858.760029669458 -0.000000000025 -858.760029669461 -0.000000000003 -858.760029669 14 8.555385124475e+02 -3.409626132596e+03 1.001656548230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 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 O O O O O O O O O O O O O O O O O O O O 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 -88.282944 -18.787646 -18.758442 -18.755767 -9.985144 -9.985129 -9.956694 -9.956681 -9.909665 -9.909660 -7.875836 -5.895761 -5.893890 -5.892553 -0.965263 -0.951656 -0.868620 -0.762207 -0.744933 -0.679603 -0.661169 -0.589094 -0.570901 -0.541796 -0.479540 -0.457842 -0.455885 -0.438299 -0.422148 -0.399449 -0.387942 -0.387792 -0.374475 -0.367604 -0.359462 -0.348498 -0.343673 -0.327948 -0.288773 -0.244768 -0.236446 -0.234513 -0.230402 -0.225715 -0.075022 -0.023421 -0.022269 0.007261 0.040880 0.075429 0.077309 0.084707 0.098446 0.102650 0.114309 0.121075 0.140809 0.141173 0.150947 0.160153 0.166355 0.167544 0.177593 0.186627 0.189178 0.212178 0.244232 0.252533 0.254534 0.269928 0.271320 0.305047 0.309595 0.323047 0.330720 0.345665 0.356660 0.360010 0.376861 0.380839 0.406514 0.457064 0.473346 0.500543 0.538301 0.564690 0.628347 0.642979 0.695439 0.739409 0.748775 0.755930 0.773144 0.788349 0.845046 0.856256 0.865334 0.876087 0.932726 0.950777 0.975533 0.987590 1.009077 1.010730 1.055089 1.071030 1.082878 1.086904 1.122946 1.131209 1.156473 1.176796 1.270142 1.274610 1.364246 1.380326 1.476168 1.722023 5.089707 5.119089 5.132959 7.371384 22.413844 22.486576 22.562710 22.603823 22.611779 22.622436 41.415211 41.437663 41.525340 191.607644 121.097891 29.117793 29.119521 29.119930 15.959419 15.961105 15.953331 15.954737 15.955598 15.956129 18.404627 17.467046 17.472495 17.475102 2.420366 2.577283 2.843706 1.461384 1.930246 1.665245 1.444876 2.325308 1.563903 1.443826 1.213585 1.248219 1.514110 1.697345 1.539560 1.229552 1.133658 1.718685 1.983094 1.373055 1.273663 1.242422 1.472680 1.223901 2.065667 2.203809 2.240285 2.257082 2.337105 2.110915 3.138976 2.619712 2.506652 2.525904 2.220431 1.181717 1.435581 1.195556 1.314933 1.182474 1.613348 1.262763 1.179789 1.169540 1.497723 1.237256 1.095853 1.206275 1.142571 1.090799 1.611533 1.692273 1.560908 1.307773 1.382553 1.378681 1.544232 1.692912 1.776334 1.828186 1.606446 1.643608 1.946264 2.404476 1.550777 2.031530 2.411365 2.568732 2.057414 2.615063 2.118221 2.599465 2.552311 2.494169 2.380663 2.782764 2.638361 2.620818 2.622853 2.637963 2.809000 3.033227 3.025430 2.803352 2.954162 3.180372 3.222682 2.757022 2.947702 2.902954 2.683257 2.550317 2.693874 2.622986 2.690760 2.651107 2.767546 2.836261 2.943830 2.822253 2.888645 4.913427 4.775405 5.301778 13.886987 13.898666 13.806977 29.722255 57.414128 57.414467 57.389030 57.382495 57.401265 57.377042 105.857925 105.855215 105.845116 495.357193 8.555385124475D+02 PT785.700S 2018-01-16T15:48:53.000+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 O C C C C C C H H H H H H H H H H H H 1.146431 -0.261983 -0.597852 -0.603314 -0.651844 -0.651844 0.021268 0.021268 -0.714316 -0.714316 0.299935 0.273320 0.273319 0.299935 0.243308 0.243309 0.210299 0.243933 0.232456 0.243933 0.210298 0.232456 0.00000 -9.98513 -9.95669 -9.95668 -9.90966 -9.90966 -7.87584 -5.89576 -5.89389 -5.89255 -0.96526 -0.95166 -0.86862 -0.76221 -0.74493 -0.67960 -0.66117 -0.58909 -0.57090 -0.54180 -0.47954 -0.45784 -0.45589 -0.43830 -0.42215 -0.39945 -0.38794 -0.38779 -0.37447 -0.36760 -0.35946 -0.34850 -0.34367 -0.32795 -0.28877 -0.24477 -0.23645 -0.23451 -0.23040 -0.22572 -0.07502 -0.02342 -0.02227 0.00726 0.04088 0.07543 0.07731 0.08471 0.09845 0.10265 0.11431 0.12108 0.14081 0.14117 0.15095 0.16015 0.16635 0.16754 0.17759 0.18663 0.18918 0.21218 0.24423 0.25253 0.25453 0.26993 0.27132 0.30505 0.30960 0.32305 0.33072 0.34567 0.35666 0.36001 0.37686 0.38084 0.40651 0.45706 0.47335 0.50054 0.53830 0.56469 0.62835 0.64298 0.69544 0.73941 0.74877 0.75593 0.77314 0.78835 0.84505 0.85626 0.86533 0.87609 0.93273 0.95078 0.97553 0.98759 1.00908 1.01073 1.05509 1.07103 1.08288 1.08690 1.12295 1.13121 1.15647 1.17680 1.27014 1.27461 1.36425 1.38033 1.47617 1.72202 5.08971 5.11909 5.13296 7.37138 22.41384 22.48658 22.56271 22.60382 22.61178 22.62244 41.41521 41.43766 41.52534 191.60764 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.28294 -18.78765 -18.75844 -18.75577 -9.98514 -9.98513 -9.95669 -9.95668 -9.90966 -9.90966 -7.87584 -5.89576 -5.89389 -5.89255 -0.96526 -0.95166 -0.86862 -0.76221 -0.74493 -0.67960 -0.66117 -0.58909 -0.57090 -0.54180 -0.47954 -0.45784 -0.45589 -0.43830 -0.42215 -0.39945 -0.38794 -0.38779 -0.37447 -0.36760 -0.35946 -0.34850 -0.34367 -0.32795 -0.28877 -0.24477 -0.23645 -0.23451 -0.23040 -0.22572 -0.07502 -0.02342 -0.02227 0.00726 0.04088 0.07543 0.07731 0.08471 0.09845 0.10265 0.11431 0.12108 0.14081 0.14117 0.15095 0.16015 0.16635 0.16754 0.17759 0.18663 0.18918 0.21218 0.24423 0.25253 0.25453 0.26993 0.27132 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74104 1.22737 0.97769 1.00567 1.13191 0.60079 1.79685 1.79848 1.79635 0.20912 0.20987 0.20821 0.69795 0.71060 0.70186 0.41667 0.53985 0.28410 1.13244 0.85931 0.94632 0.93179 1.20118 0.93228 1.26289 0.41318 0.16225 0.43570 1.13289 0.85890 0.97894 1.02256 0.96296 1.23950 1.05175 0.36171 0.52061 0.42706 1.13287 0.85895 0.97532 1.02569 1.22146 1.24295 0.79301 0.51592 0.52731 0.27954 1.17440 0.81403 0.72923 0.74990 0.85321 0.83515 0.94056 0.08683 0.19510 0.22071 1.17440 0.81403 0.72923 0.74990 0.85327 0.83512 0.94053 0.08686 0.19511 0.22067 1.17446 0.81411 0.74529 0.52753 0.84114 0.76981 0.92863 0.03210 -0.00162 0.12932 1.17446 0.81411 0.74529 0.52753 0.84110 0.76983 0.92866 0.03209 -0.00163 0.12934 1.17422 0.81429 0.72597 0.70371 0.89819 0.88709 0.93360 0.17825 0.16172 0.22153 1.17422 0.81429 0.72597 0.70371 0.89822 0.88707 0.93359 0.17827 0.16170 0.22152 0.50323 0.20938 0.50288 0.22208 0.50288 0.22208 0.50323 0.20938 0.51033 0.24878 0.51033 0.24878 0.50744 0.27853 0.50722 0.24892 0.50760 0.26434 0.50722 0.24892 0.50744 0.27853 0.50760 0.26434 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 O C C C C C C H H H H H H H H H H H H 0.945621 -0.277346 -0.556874 -0.573019 -0.599121 -0.599122 0.039233 0.039234 -0.698577 -0.698580 0.287393 0.275035 0.275036 0.287393 0.240895 0.240897 0.214028 0.243861 0.228061 0.243861 0.214028 0.228061 0.00000 -1.97796691e+00 -2.28753062e-04 4.33835693e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0275 -0.0006 1.1027 5.1470 -87.4184 -56.3796 -73.9833 -0.0047 2.6121 -0.0016 -14.8246 16.2141 -1.3895 -0.0047 2.6121 -0.0016 -80.5753 -0.0170 11.8524 -10.4606 -0.0162 -10.3819 -26.5139 -0.0074 -1.2219 -0.0033 -1332.4467 -845.3918 -267.5162 -0.0614 -22.7829 -0.0220 0.0263 14.7628 0.0336 -325.9324 -274.3679 -190.7864 0.0004 -1.1475 -0.0120 0 -858.7600297 5.832E-9 6.663E-5 -11.021758,12.0548176,-1.0330596,-0.0034927,1.9420459,-0.0011638 C01 [X(C6H12O3S1)] -1.9779669 -0.0002288 0.4338357 @ 0.000159952 0.000000224 0.000132610 -0.000152643 -0.000000076 -0.000031918 -0.000145607 0.000000102 -0.000261792 0.000037290 0.000000074 0.000128954 -0.000044299 -0.000034949 -0.000003336 -0.000044192 0.000034797 -0.000003222 0.000192131 -0.000050998 -0.000062615 0.000192049 0.000051056 -0.000062627 -0.000020582 0.000033358 0.000072309 -0.000020360 -0.000033403 0.000072384 -0.000048615 0.000022455 -0.000021408 -0.000004485 0.000005656 -0.000002610 -0.000004395 -0.000005513 -0.000002550 -0.000048437 -0.000022370 -0.000021279 -0.000020002 -0.000026364 0.000012017 -0.000019900 0.000026300 0.000012061 -0.000009986 -0.000013185 -0.000003703 0.000005030 0.000015841 0.000014839 0.000000723 0.000001907 0.000010202 0.000005183 -0.000016043 0.000014935 -0.000009755 0.000013091 -0.000003565 0.000000902 -0.000001961 0.000010314 152.12739999999997 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:7.1,8.1/rA:22SOO1O1CCCCCCHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s5;s2s6;s7;s8;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000242801 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H12O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.12739999999997 0 1 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:7.1,8.1/rA:22SOO1O1CCCCCCHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s5;s2s6;s7;s8;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1079.inp" -scrdir="/scratch/" chk=000242801-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 000242801 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 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000261 0.000067 0.004652 0.001426 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.810503e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 693.6710438527 132 300 132 44 44 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 0 152.12739999999997 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:7.1,8.1/rA:22SOO1O1CCCCCCHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s5;s2s6;s7;s8;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.173181 0.000000 1.633878 4.527079 0.000000 1.642316 3.806156 2.866587 0.000000 1.934914 2.486481 2.929452 2.871201 0.000000 1.934912 2.486472 2.929452 2.871195 2.947620 0.000000 2.827041 1.482866 4.209773 3.259380 1.537738 3.116111 0.000000 2.827027 1.482870 4.209766 3.259350 3.116110 1.537736 2.492013 0.000000 4.240497 2.412319 5.446389 4.680465 2.536170 4.524002 1.532361 3.770059 0.000000 4.240496 2.412317 5.446406 4.680424 4.524015 2.536186 3.770050 1.532361 4.761283 0.000000 2.446861 3.465410 3.186165 3.020811 1.101836 3.890921 2.220534 4.086999 2.875159 5.546165 0.000000 2.456059 2.746441 2.976574 3.761312 1.101411 3.130154 2.218886 3.490178 2.869221 4.701031 1.826158 0.000000 2.456062 2.746412 2.976587 3.761310 3.130144 1.101410 3.490154 2.218884 4.700975 2.869259 4.134466 2.912427 0.000000 2.446858 3.465406 3.186156 3.020811 3.890923 1.101837 4.087011 2.220534 5.546166 2.875167 4.724228 4.134470 1.826159 0.000000 2.952231 2.126777 4.491286 2.776966 2.167487 3.401685 1.111959 2.654700 2.184541 3.984300 2.533323 3.112148 4.059159 4.175415 0.000000 2.952183 2.126781 4.491245 2.776896 3.401647 2.167483 2.654687 1.111959 3.984316 2.184542 4.175356 4.059147 3.112143 2.533336 2.331827 0.000000 4.580113 3.392682 5.682857 4.864681 2.794293 5.250347 2.185102 4.634522 1.104367 5.756278 2.689870 3.231914 5.474241 6.237166 2.543341 4.700955 0.000000 4.992558 2.640702 6.333674 5.237885 3.487622 5.007294 2.165597 3.950185 1.102833 4.697747 3.870777 3.870041 5.266155 5.972720 2.504036 4.059913 1.793002 0.000000 4.584803 2.657888 5.575089 5.343236 2.803520 4.716272 2.182015 4.113585 1.103877 4.944939 3.256129 2.693236 4.633050 5.801311 3.104627 4.584481 1.795995 1.788280 0.000000 4.992539 2.640688 6.333674 5.237826 5.007283 3.487631 3.950151 2.165593 4.697733 1.102835 5.972688 5.266191 3.870065 3.870788 4.059857 2.504034 5.707139 4.379601 4.956744 0.000000 4.580115 3.392683 5.682883 4.864632 5.250361 2.794325 4.634516 2.185103 5.756281 1.104367 6.237163 5.474299 3.231980 2.689896 4.700946 2.543339 6.703052 5.707159 5.994566 1.793002 0.000000 4.584825 2.657890 5.575133 5.343218 4.716313 2.803536 4.113588 2.182017 4.944937 1.103876 5.801345 4.633137 2.693281 3.256124 4.584476 3.104628 5.994565 4.956742 4.879749 1.788281 1.795997 0.000000 C6H12O3S 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 0 152.12739999999997 AuxInfo=1/0/N:9,10,5,6,7,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:7.1,8.1/rA:22SOO1O1CCCCCCHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s2s5;s2s6;s7;s8;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3834792 0.9686444 0.6900343 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= 3916 NPrTT= 19160 LenC2= 3759 LenP2D= 12750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.46D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -858.227357935978 -858.357998974186 -0.130641038209 -858.389870986115 -0.031872011928 -857.682314943270 0.707556042845 -858.732334105751 -1.050019162481 -858.702591489142 0.029742616609 -858.711330176479 -0.008738687337 -858.759123751913 -0.047793575434 -858.759932999915 -0.000809248002 -858.760034899260 -0.000101899344 -858.760064472449 -0.000029573189 -858.760068043182 -0.000003570733 -858.760028383688 0.000039659494 -858.760028658543 -0.000000274855 -858.760028312170 0.000000346373 -858.760028694287 -0.000000382117 -858.760028698951 -0.000000004663 -858.760028699100 -0.000000000149 -858.760028699157 -0.000000000057 -858.760028699169 -0.000000000012 -858.760028699159 0.000000000010 -858.760028699 21 8.555385183667e+02 -3.409626134510e+03 1.001656543591e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779953. IVT= 72670 IEndB= 72670 NGot= 939524096 MDV= 900920396 LenX= 900920396 LenY= 900902531 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= 8778 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713832. 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= 8778 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= 5.61D-15 1.45D-09 XBig12= 1.68D+02 6.36D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.61D-15 1.45D-09 XBig12= 1.33D+02 3.04D+00. 66 vectors produced by pass 2 Test12= 5.61D-15 1.45D-09 XBig12= 4.67D-01 1.53D-01. 66 vectors produced by pass 3 Test12= 5.61D-15 1.45D-09 XBig12= 2.29D-04 2.71D-03. 41 vectors produced by pass 4 Test12= 5.61D-15 1.45D-09 XBig12= 3.29D-08 3.13D-05. 5 vectors produced by pass 5 Test12= 5.61D-15 1.45D-09 XBig12= 4.45D-12 2.45D-07. 2 vectors produced by pass 6 Test12= 5.61D-15 1.45D-09 XBig12= 4.60D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 312 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.907 0.000 104.825 3.469 0.000 84.454 201.293 0.000 168.381 16.643 -0.001 202.697 (Enter /mnt/data/applications/G09/g09/l716.exe) PT689.800S 2018-01-16T15:51:53.000+01:00 -88.28294 -18.78765 -18.75844 -18.75577 -9.98514 -9.98513 -9.95669 -9.95668 -9.90966 -9.90966 -7.87584 -5.89576 -5.89389 -5.89255 -0.96526 -0.95166 -0.86862 -0.76221 -0.74493 -0.67960 -0.66117 -0.58909 -0.57090 -0.54180 -0.47954 -0.45784 -0.45589 -0.43830 -0.42215 -0.39945 -0.38794 -0.38779 -0.37447 -0.36760 -0.35946 -0.34850 -0.34367 -0.32795 -0.28877 -0.24477 -0.23645 -0.23451 -0.23040 -0.22572 -0.07502 -0.02342 -0.02227 0.00726 0.04088 0.07543 0.07731 0.08471 0.09845 0.10265 0.11431 0.12108 0.14081 0.14117 0.15095 0.16015 0.16635 0.16754 0.17759 0.18663 0.18918 0.21218 0.24423 0.25253 0.25453 0.26993 0.27132 0.30505 0.30960 0.32305 0.33072 0.34567 0.35666 0.36001 0.37686 0.38084 0.40651 0.45706 0.47335 0.50054 0.53830 0.56469 0.62835 0.64298 0.69544 0.73941 0.74877 0.75593 0.77314 0.78835 0.84505 0.85626 0.86533 0.87609 0.93273 0.95078 0.97553 0.98759 1.00908 1.01073 1.05509 1.07103 1.08288 1.08690 1.12295 1.13121 1.15647 1.17680 1.27014 1.27461 1.36425 1.38033 1.47617 1.72202 5.08971 5.11909 5.13296 7.37138 22.41384 22.48658 22.56271 22.60382 22.61178 22.62244 41.41521 41.43766 41.52534 191.60764 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 O C C C C C C H H H H H H H H H H H H 0.945627 -0.277345 -0.556874 -0.573021 -0.599126 -0.599128 0.039235 0.039237 -0.698578 -0.698580 0.287393 0.275036 0.275037 0.287394 0.240895 0.240896 0.214028 0.243862 0.228061 0.243861 0.214028 0.228061 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O O O C C C C C C 0.945627 -0.277345 -0.556874 -0.573021 -0.036697 -0.036697 0.280130 0.280133 -0.012627 -0.012629 0.00000 1.97876338e+00 1.85759733e-05 -4.30184207e-01 1.07906805e+02 8.90133359e-06 1.04824989e+02 3.46860703e+00 -6.09384846e-05 8.44544835e+01 -24.9842 -8.8454 -5.0624 -0.0027 -0.0024 -0.0020 92.2870 97.2958 154.7316 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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