Gaussian 09 GINC-KIMIK2070 CBGUSER 000151466 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.12619999999993 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,6,4,5,2,3,1/CRV:2.3,12.1/rA:24S1OOOOOCCCCCC3HHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s5s8;s6s9;s1s10;s7;s8;s9;s10;s11;s11;s2;s3;s12;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19294.inp" -scrdir="/scratch/" chk=000151466.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 7 19 8 20 9 22 10 23 11 24 8 9 13 10 14 11 15 12 16 17 18 21 1.6742 1.4333 0.9726 1.4286 0.9725 1.4347 0.9725 1.4212 0.9726 1.4249 0.9724 1.5413 1.5394 1.0964 1.5368 1.0958 1.5259 1.0956 1.5149 1.0944 1.0946 1.0931 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 10 11 2 2 2 8 8 9 3 3 3 7 7 10 4 4 4 7 7 11 5 5 5 8 8 12 6 6 6 9 9 17 1 1 10 2 3 4 5 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 11 11 11 11 11 11 12 12 12 19 20 22 23 24 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 10 21 21 107.4454 107.4206 107.4221 107.5496 107.0199 107.9733 107.6624 105.463 114.8204 110.1265 110.3148 109.3015 108.5233 105.1409 113.6766 110.169 109.6644 107.9389 107.9741 106.4452 114.212 110.6483 109.2902 109.791 105.0855 108.9643 110.1287 111.0845 111.6033 108.8369 107.4023 107.8231 111.2341 111.8199 109.5623 121.989 121.2036 116.7987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 2 2 2 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 3 3 3 7 7 7 14 14 14 4 4 4 7 7 7 15 15 15 5 5 8 8 16 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 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 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 8 9 13 7 10 14 7 11 15 8 12 16 9 17 18 3 10 14 3 10 14 3 10 14 4 11 15 4 11 15 4 11 15 5 12 16 5 12 16 5 12 16 6 17 18 6 17 18 6 17 18 1 21 1 21 1 21 178.8989 -56.5988 61.184 55.1851 179.6623 -63.059 59.0787 -176.9888 -59.7387 -173.3762 68.2135 -51.511 -179.8183 -59.2907 58.7015 -54.2666 -175.6738 60.7873 -174.3641 64.2287 -59.3102 60.4045 -61.0027 175.4584 55.6126 -64.4679 171.7158 175.8819 55.8014 -68.0149 -58.985 -179.0655 57.1181 -58.6946 56.5498 -179.2853 63.1456 178.3899 -57.4451 -173.0411 -57.7968 66.3682 58.6425 -59.4941 177.6513 178.7033 60.5667 -62.2879 -56.7536 -174.8902 62.2552 -118.0513 60.8905 123.7663 -57.2919 -0.0983 178.8435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 128 144 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25040 LenC2= 4674 LenP2D= 15802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.63D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.00295 0.00399 0.00465 0.00517 0.00626 0.00987 0.01265 0.01326 0.01656 0.03429 0.03837 0.04092 0.04429 0.04911 0.05191 0.05360 0.05686 0.05733 0.06021 0.06153 0.07559 0.08049 0.08193 0.08294 0.11309 0.12934 0.15455 0.15756 0.16030 0.16142 0.16674 0.16703 0.17368 0.17875 0.18075 0.19333 0.19558 0.20151 0.20778 0.21691 0.22026 0.24116 0.29111 0.30103 0.30950 0.32528 0.33345 0.33860 0.34061 0.34190 0.34224 0.34451 0.34539 0.36906 0.38745 0.40765 0.41756 0.42015 0.44026 0.47597 0.51213 0.52815 0.52903 0.53019 0.58117 RFO step: Lambda=-2.15029896D-07. 1 2 3 0.00113818 0.00000108 0.00000000 0.00000086 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.16675 2.79077 1.87980 2.76454 1.88029 2.78742 1.88133 2.79412 1.87319 2.79385 1.86661 2.91120 2.90864 2.08959 2.91878 2.10077 2.90584 2.09407 2.86281 2.09804 2.09450 2.09464 2.07694 1.84510 1.85198 1.85288 1.90284 1.92952 1.81434 1.91150 1.91734 2.03179 1.90143 1.88538 1.90075 1.89176 1.90753 1.97289 1.90841 1.88166 1.81555 1.89762 1.91503 2.00160 1.91507 1.91562 1.87699 1.91197 1.92748 1.93863 1.90148 1.90725 1.81792 1.93725 1.92995 1.92038 1.93701 1.91945 2.16651 2.12217 1.99449 -3.02578 -0.84310 1.22500 0.69678 2.84968 -1.38707 -2.84755 -0.70733 1.38786 3.04208 0.93326 -1.16828 -3.01881 -0.95284 1.18242 -0.95594 -3.05961 1.12737 -3.05943 1.12009 -0.97612 1.08757 -1.01610 -3.11231 0.92540 -1.14486 2.97315 2.97616 0.90590 -1.25927 -1.16245 3.05047 0.88530 -1.35507 0.73690 2.83867 0.75371 2.84568 -1.33574 2.86516 -1.32606 0.77571 0.86669 -1.21081 2.94384 2.89017 0.81267 -1.31587 -1.22813 2.97756 0.84902 -2.17542 0.96007 2.03674 -1.11095 -0.06161 3.07389 -0.00002 0.00002 0.00006 -0.00003 -0.00007 -0.00002 -0.00001 -0.00003 -0.00003 0.00004 -0.00003 -0.00008 0.00004 0.00002 0.00009 0.00001 0.00017 -0.00003 -0.00002 -0.00001 0.00001 -0.00005 0.00000 -0.00003 0.00004 -0.00002 0.00002 0.00003 -0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00001 0.00000 0.00004 0.00000 -0.00002 -0.00003 0.00005 -0.00002 -0.00002 0.00003 -0.00001 0.00004 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00013 -0.00002 -0.00005 -0.00006 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00008 0.00005 -0.00006 -0.00008 -0.00005 0.00000 -0.00009 -0.00002 0.00004 -0.00002 0.00001 0.00013 0.00003 0.00007 0.00003 0.00012 -0.00005 0.00005 0.00000 0.00001 -0.00005 0.00000 0.00018 0.00005 -0.00009 0.00000 -0.00004 0.00008 0.00000 0.00006 -0.00018 0.00003 0.00002 0.00001 -0.00011 0.00003 0.00009 0.00006 -0.00009 -0.00006 0.00008 -0.00016 -0.00017 0.00019 0.00011 0.00009 -0.00011 0.00005 0.00001 -0.00004 0.00001 0.00010 -0.00001 -0.00012 -0.00010 -0.00008 0.00019 0.00004 0.00002 -0.00005 0.00013 -0.00003 0.00003 0.00026 0.00031 0.00016 0.00086 0.00066 0.00074 0.00066 0.00065 0.00069 0.00015 0.00007 0.00023 -0.00017 -0.00010 -0.00009 -0.00012 -0.00005 -0.00004 -0.00005 0.00002 0.00003 -0.00035 -0.00031 -0.00048 -0.00036 -0.00032 -0.00050 -0.00043 -0.00040 -0.00057 0.00020 0.00012 0.00011 0.00019 0.00012 0.00010 0.00027 0.00019 0.00018 -0.00083 -0.00082 -0.00095 -0.00096 -0.00095 -0.00107 -0.00074 -0.00073 -0.00086 0.00040 0.00036 0.00035 0.00031 0.00039 0.00035 0.00000 0.00018 0.00002 -0.00001 0.00000 -0.00008 0.00000 0.00002 -0.00003 -0.00003 -0.00004 -0.00019 -0.00009 0.00003 0.00006 0.00001 0.00027 0.00001 -0.00007 -0.00003 0.00004 -0.00004 -0.00001 -0.00038 -0.00003 -0.00007 0.00002 0.00018 -0.00029 0.00006 -0.00018 0.00013 0.00013 0.00012 -0.00014 0.00007 0.00000 0.00006 -0.00002 0.00004 -0.00010 0.00011 0.00014 -0.00001 -0.00011 -0.00001 0.00001 0.00029 -0.00013 -0.00015 -0.00002 -0.00001 0.00038 0.00010 -0.00016 0.00004 -0.00016 -0.00017 0.00000 -0.00006 0.00006 -0.00075 -0.00074 -0.00066 -0.00030 -0.00028 -0.00019 0.00061 0.00059 0.00073 -0.00188 -0.00187 -0.00196 -0.00026 0.00005 -0.00021 -0.00001 -0.00004 -0.00011 0.00005 0.00003 -0.00005 -0.00031 -0.00034 -0.00041 0.00010 0.00003 0.00014 -0.00015 -0.00021 -0.00010 0.00021 0.00015 0.00026 0.00014 0.00041 0.00029 0.00005 0.00032 0.00020 0.00009 0.00036 0.00024 -0.00065 -0.00100 -0.00070 -0.00071 -0.00106 -0.00076 -0.00088 -0.00122 -0.00093 -0.00161 -0.00148 -0.00171 -0.00159 -0.00159 -0.00146 -0.00001 0.00010 0.00007 -0.00007 -0.00008 -0.00013 0.00001 -0.00007 -0.00005 0.00001 -0.00006 -0.00018 0.00004 0.00006 0.00012 0.00004 0.00040 -0.00004 -0.00002 -0.00004 0.00005 -0.00008 -0.00001 -0.00020 0.00002 -0.00016 0.00002 0.00013 -0.00021 0.00006 -0.00013 -0.00005 0.00016 0.00015 -0.00013 -0.00004 0.00003 0.00015 0.00004 -0.00005 -0.00017 0.00019 -0.00003 -0.00018 0.00008 0.00010 0.00010 0.00018 -0.00008 -0.00014 -0.00006 -0.00001 0.00048 0.00009 -0.00028 -0.00007 -0.00023 0.00002 0.00004 -0.00004 0.00001 -0.00061 -0.00077 -0.00063 -0.00004 0.00004 -0.00003 0.00146 0.00126 0.00147 -0.00122 -0.00122 -0.00128 -0.00011 0.00013 0.00002 -0.00018 -0.00014 -0.00020 -0.00007 -0.00003 -0.00009 -0.00036 -0.00031 -0.00038 -0.00026 -0.00028 -0.00034 -0.00052 -0.00054 -0.00060 -0.00022 -0.00025 -0.00031 0.00034 0.00054 0.00040 0.00024 0.00044 0.00031 0.00035 0.00055 0.00042 -0.00148 -0.00182 -0.00164 -0.00167 -0.00201 -0.00183 -0.00162 -0.00196 -0.00178 -0.00121 -0.00112 -0.00136 -0.00128 -0.00120 -0.00111 3.16674 2.79087 1.87987 2.76448 1.88021 2.78729 1.88134 2.79404 1.87313 2.79386 1.86655 2.91102 2.90868 2.08964 2.91890 2.10081 2.90623 2.09402 2.86279 2.09800 2.09455 2.09455 2.07693 1.84490 1.85201 1.85272 1.90287 1.92965 1.81413 1.91155 1.91722 2.03173 1.90159 1.88553 1.90062 1.89172 1.90756 1.97304 1.90845 1.88161 1.81539 1.89780 1.91500 2.00142 1.91515 1.91571 1.87709 1.91215 1.92740 1.93849 1.90142 1.90725 1.81840 1.93734 1.92967 1.92031 1.93678 1.91948 2.16655 2.12212 1.99449 -3.02639 -0.84387 1.22437 0.69674 2.84971 -1.38710 -2.84609 -0.70608 1.38933 3.04086 0.93203 -1.16956 -3.01892 -0.95271 1.18245 -0.95612 -3.05975 1.12717 -3.05949 1.12006 -0.97621 1.08721 -1.01642 -3.11269 0.92514 -1.14514 2.97281 2.97565 0.90536 -1.25987 -1.16268 3.05022 0.88499 -1.35474 0.73743 2.83907 0.75395 2.84612 -1.33543 2.86551 -1.32550 0.77613 0.86521 -1.21263 2.94220 2.88850 0.81066 -1.31770 -1.22975 2.97560 0.84724 -2.17663 0.95895 2.03538 -1.11223 -0.06281 3.07277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000031 0.005439 0.001138 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.969353e-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 R23 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 7 19 8 20 9 22 10 23 11 24 8 9 13 10 14 11 15 12 16 17 18 21 1.6758 1.4768 0.9947 1.4629 0.995 1.475 0.9956 1.4786 0.9912 1.4784 0.9878 1.5405 1.5392 1.1058 1.5445 1.1117 1.5377 1.1081 1.5149 1.1102 1.1084 1.1084 1.0991 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 7 8 9 10 11 2 2 2 8 8 9 3 3 3 7 7 10 4 4 4 7 7 11 5 5 5 8 8 12 6 6 6 9 9 17 1 1 10 2 3 4 5 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 11 11 11 11 11 11 12 12 12 19 20 22 23 24 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 10 21 21 105.7167 106.1107 106.162 109.0249 110.5531 103.9538 109.5207 109.8557 116.4128 108.9441 108.0242 108.9048 108.39 109.2934 113.0381 109.344 107.8111 104.0234 108.7254 109.7229 114.683 109.7254 109.7567 107.5436 109.5478 110.4367 111.0751 108.9468 109.2775 104.1592 110.9965 110.5778 110.0296 110.9827 109.9766 124.1321 121.5912 114.2757 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 2 2 2 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 3 3 3 7 7 7 14 14 14 4 4 4 7 7 7 15 15 15 5 5 8 8 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 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 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 8 9 13 7 10 14 7 11 15 8 12 16 9 17 18 3 10 14 3 10 14 3 10 14 4 11 15 4 11 15 4 11 15 5 12 16 5 12 16 5 12 16 6 17 18 6 17 18 6 17 18 1 21 1 21 1 -173.3642 -48.3063 70.1876 39.9228 163.2745 -79.4735 -163.1526 -40.5271 79.5183 174.2985 53.4717 -66.9375 -172.9648 -54.5935 67.7478 -54.7714 -175.3029 64.5933 -175.2922 64.1763 -55.9274 62.3132 -58.2183 -178.322 53.0213 -65.5959 170.3487 170.5216 51.9043 -72.1511 -66.6037 174.7791 50.7237 -77.6399 42.2212 162.6436 43.1844 163.0456 -76.532 164.1615 -75.9774 44.445 49.6578 -69.3742 168.6696 165.5946 46.5626 -75.3936 -70.3666 170.6014 48.6452 -124.6424 55.0082 116.6967 -63.6527 -3.5299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.12619999999993 AuxInfo=1/0/N:11,12,9,10,7,8,6,4,5,2,3,1/CRV:2.3,12.1/rA:24S1OOOOOCCCCCC3HHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s5s8;s6s9;s1s10;s7;s8;s9;s10;s11;s11;s2;s3;s12;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.228054 0.000000 4.419286 2.749660 0.000000 6.887261 2.731377 4.822089 0.000000 3.662570 4.255952 2.801914 4.809388 0.000000 6.238798 4.247359 5.751466 2.768400 5.734997 0.000000 5.184100 1.433293 2.423285 2.405945 3.004810 3.798111 0.000000 3.868457 2.406952 1.428613 3.812775 2.420844 4.419306 1.541331 0.000000 5.471203 2.400613 3.820190 1.434696 3.766312 2.400540 1.539394 2.595660 0.000000 2.790197 3.798696 2.407819 4.483315 1.421192 4.820556 2.576782 1.536781 3.176348 0.000000 5.452906 2.987266 4.375867 2.395357 4.759836 1.424889 2.573844 3.100590 1.525873 3.772813 0.000000 1.674240 4.905214 2.836178 5.922933 2.331379 5.905204 3.898250 2.501777 4.562165 1.514889 4.856933 0.000000 5.618578 2.023437 2.687491 2.655684 2.711617 4.576229 1.096375 2.177312 2.177997 2.840021 3.512314 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|23 H 1S|2S|24 H 1S|2S 0.74106 1.22734 0.97759 1.00965 1.07504 0.89862 1.80617 1.79537 1.79389 0.21035 0.21171 0.21302 0.79030 0.65564 0.61976 0.83997 0.39851 0.66984 1.13223 0.85958 0.93494 0.91008 1.07219 1.23983 1.16564 0.27818 0.44876 0.41267 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0.2423 -0.4636 1.2645 -93.0177 -81.8462 -69.8056 -3.0611 -6.8424 -4.4256 -11.4612 -0.2897 11.7509 -3.0611 -6.8424 -4.4256 -68.4829 45.4398 -22.4741 -57.1812 44.3998 -6.9644 -26.0610 10.7700 12.7676 31.1270 -2778.8789 -918.1505 -309.2693 174.1320 -136.7637 167.7623 -11.6532 -36.9862 18.1425 -587.5026 -421.7676 -195.0328 -32.7490 -34.4899 51.2280 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.12619999999993 AuxInfo=1/0/N:11,12,9,10,7,8,6,4,5,2,3,1/CRV:2.3,12.1/rA:24S1OOOOOCCCCCC3HHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s5s8;s6s9;s1s10;s7;s8;s9;s10;s11;s11;s2;s3;s12;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.210907 0.000000 4.223903 2.702065 0.000000 7.175182 2.702141 4.797077 0.000000 3.842531 4.137788 3.014638 4.490426 0.000000 6.913505 4.226430 5.863572 2.654121 5.499831 0.000000 5.243375 1.476813 2.444141 2.375947 2.794098 3.789056 0.000000 3.855048 2.377281 1.462933 3.809581 2.438980 4.525414 1.540539 0.000000 5.732237 2.463567 3.860627 1.475037 3.430514 2.379610 1.539185 2.617617 0.000000 2.819959 3.793491 2.439574 4.537207 1.478583 4.984828 2.573179 1.544550 3.196968 0.000000 5.746311 3.071990 4.436278 2.448791 4.463096 1.478441 2.590437 3.113603 1.537703 3.755241 0.000000 1.675773 4.870407 2.743297 6.007715 2.445441 6.310542 3.884556 2.522591 4.662772 1.514934 5.027840 0.000000 5.586220 2.124381 2.701435 2.640190 2.416462 4.528491 1.105762 2.168414 2.155237 2.796082 3.514521 4.078080 0.000000 3.812920 2.644642 2.109667 4.094841 3.377717 4.217866 2.177993 1.111681 2.847171 2.161455 2.748347 2.880130 3.087056 0.000000 5.476164 3.417652 4.282798 2.122949 2.981756 2.703472 2.179079 2.976838 1.108133 2.992261 2.178180 4.492621 2.427253 3.345475 0.000000 2.843029 4.228358 3.378343 4.463637 2.136636 4.365908 2.951045 2.175275 3.024125 1.110235 3.294977 2.153649 3.345160 2.382503 2.638717 0.000000 6.136553 2.678672 4.325992 2.779784 5.052576 2.142090 2.755299 3.232217 2.181855 4.236645 1.108364 5.375911 3.793380 2.684292 3.093165 3.970266 0.000000 4.871122 3.687127 4.369824 3.414227 4.256246 2.136911 2.989967 2.975196 2.194044 3.302080 1.108433 4.406375 3.914645 2.432977 2.462691 2.633891 1.815635 0.000000 7.071866 0.994745 3.642295 2.170921 4.691700 4.064085 1.991575 3.237455 2.506743 4.531171 3.205774 5.729611 2.413649 3.508964 3.496172 4.865106 2.831583 4.047373 0.000000 5.167007 2.132222 0.995008 4.588128 3.734855 5.867649 2.431135 1.984457 3.904533 3.271410 4.475601 3.727799 2.729870 2.466769 4.533210 4.119653 4.168090 4.620148 3.046125 0.000000 2.438410 4.993701 2.493826 6.443321 2.720885 7.086264 4.173430 2.856701 5.222493 2.207273 5.745151 1.099071 4.199571 3.386198 5.141484 3.105092 5.978122 5.256273 5.880280 3.465842 0.000000 7.674287 3.506793 5.636489 0.995556 5.222011 2.073204 3.223935 4.535719 1.996092 5.178912 2.441700 6.656587 3.587244 4.652702 2.481916 4.915631 2.843384 3.449635 2.947154 5.449028 7.197094 0.000000 3.702539 5.123364 3.836090 5.290862 0.991247 6.111842 3.755892 3.306677 4.218656 2.030841 5.175318 2.579393 3.363114 4.144173 3.585310 2.447453 5.858266 4.843043 5.663420 4.632945 2.893227 5.950057 0.000000 7.294285 4.845970 6.460400 3.538864 6.310965 0.987766 4.564334 5.143986 3.265231 5.639763 2.046181 6.856986 5.396591 4.649384 3.630777 4.959328 2.399183 2.471996 4.714970 6.445365 7.673675 2.904609 6.905378 0.000000 1.1694156 0.4054415 0.3542740 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25040 LenC2= 4668 LenP2D= 15743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.08D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1008.85793396845 -1008.77310828291 0.084825685536 -1009.07830194242 -0.305193659509 -1009.10743047975 -0.029128537328 -1009.11968472771 -0.012254247956 -1009.12083358163 -0.001148853921 -1009.12090142483 -0.000067843204 -1009.12099710556 -0.000095680726 -1009.12100152070 -0.000004415139 -1009.12117410967 -0.000172588975 -1009.12117444443 -0.000000334762 -1009.12117442826 0.000000016173 -1009.12117454786 -0.000000119605 -1009.12117457055 -0.000000022681 -1009.12117457108 -0.000000000535 -1009.12117457119 -0.000000000111 -1009.12117457120 -0.000000000009 -1009.12117457 17 1.006145284443e+03 -4.109683764957e+03 1.230303718044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.52919300e-01 9.53308613e-02 -1.82384339e-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 16 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004406276 -0.003294518 0.001025845 0.011116315 0.011389920 0.031387676 0.025020561 0.012510504 -0.005781458 -0.026196292 0.007282806 0.010005392 -0.007124857 0.029479388 -0.020411182 -0.012449103 -0.014845988 -0.024037426 0.002621887 -0.014782708 -0.004224478 -0.010129442 0.001417940 -0.003119983 0.015177611 -0.012362453 -0.000195909 0.002980813 -0.000928837 0.024441893 -0.000563442 0.009906903 0.003898378 -0.000169767 -0.009153635 0.006389229 0.008574123 -0.002897244 -0.014093524 -0.006958954 -0.015146918 0.001899812 0.009767348 -0.008063891 -0.003432515 -0.004138453 -0.011114280 0.006622049 0.002903426 0.013552353 0.006959512 0.014887894 0.004051607 0.002976835 -0.016703955 0.002305306 -0.002856896 -0.010450171 0.010983999 0.008291067 -0.004330536 -0.000388845 -0.003037172 -0.001506497 0.008058735 -0.017599782 0.009676032 -0.005399025 -0.013652099 -0.006410816 -0.012561120 0.008544736 0.031387676 0.011657413 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1009.15330767414 -1009.15333531668 -0.000027642536 -1009.15333438502 0.000000931655 -1009.15333571051 -0.000001325485 -1009.15333582727 -0.000000116762 -1009.15333587693 -0.000000049663 -1009.15333587802 -0.000000001086 -1009.15333587812 -0.000000000100 -1009.15333587811 0.000000000008 -1009.15333588 9 1.005398102271e+03 -4.095950130896e+03 1.224055158878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.080295 -18.790771 -18.786210 -18.769569 -18.768918 -18.758824 -9.980410 -9.970522 -9.967776 -9.966817 -9.966733 -9.960488 -7.681846 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|23 H 1S|2S|24 H 1S|2S 0.74106 1.22733 0.97769 1.00948 1.07734 0.89638 1.80547 1.79834 1.79140 0.21039 0.21123 0.21346 0.78245 0.69429 0.58660 0.79748 0.50228 0.60360 1.13231 0.85953 0.93754 0.92821 1.06468 1.23346 1.14791 0.30731 0.46122 0.42514 1.13233 0.85947 0.94248 0.92535 1.13690 1.02343 1.28274 0.41628 0.27910 0.47292 1.13233 0.85951 0.93967 0.92547 0.98271 1.13459 1.32507 0.24412 0.42478 0.52409 1.13238 0.85943 0.94755 0.92841 1.20932 1.22133 0.99528 0.43329 0.44930 0.27132 1.13233 0.85956 0.93938 0.91685 1.11660 1.17114 1.15455 0.36665 0.39368 0.43846 1.17442 0.81402 0.74230 0.57940 0.85208 0.85055 0.85252 0.04369 0.16593 0.06212 1.17443 0.81404 0.74333 0.56193 0.85189 0.79549 0.90561 0.02851 0.00429 0.18744 1.17443 0.81407 0.74529 0.54017 0.77707 0.86454 0.91187 0.03620 0.05660 0.17736 1.17445 0.81402 0.74804 0.55356 0.89664 0.91072 0.74634 0.03319 0.15093 0.02888 1.17441 0.81424 0.74357 0.62199 0.79853 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5.7706 14.6165 -2790.6430 -773.3141 -372.4290 275.0272 -252.3968 177.7636 -0.8620 -149.9903 15.9307 -574.9459 -506.4135 -198.9271 -8.2489 -74.4314 52.9471 0 -1009.1533359 6.648E-9 4.339E-5 -0.9488354,0.0415364,0.907299,4.8636191,-9.4077244,-0.6286702 C01 [X(C6H12O5S1)] -1.1237834 -0.9662896 0.0293812 @ -0.000002183 0.000035359 0.000011711 0.000051636 0.000001619 0.000062988 -0.000116495 0.000030167 0.000007298 0.000026325 0.000002790 -0.000023978 -0.000000095 -0.000085713 -0.000010231 -0.000027550 -0.000077625 0.000077443 0.000033198 0.000003491 0.000040012 -0.000080605 0.000052047 0.000010509 0.000065625 0.000058396 -0.000113657 0.000075167 0.000018703 -0.000071858 0.000016773 -0.000131558 0.000090941 -0.000013550 -0.000029620 0.000025129 -0.000007484 0.000025389 -0.000010544 0.000007802 0.000005672 0.000016631 -0.000031919 -0.000000867 0.000021291 -0.000001951 0.000021840 -0.000005154 0.000011437 0.000032793 -0.000004775 -0.000042912 0.000006349 -0.000026359 -0.000044980 0.000017427 -0.000057076 0.000052524 -0.000015520 -0.000028444 -0.000004792 0.000012942 -0.000013674 0.000014828 -0.000019643 0.000003275 0.000002585 0.000037904 0.000021638 0.000016616 -0.000002344 -0.000023117 184.12619999999993 AuxInfo=1/0/N:11,12,9,10,7,8,6,4,5,2,3,1/CRV:2.3,12.1/rA:24S1OOOOOCCCCCC3HHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s5s8;s6s9;s1s10;s7;s8;s9;s10;s11;s11;s2;s3;s12;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000151466 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H12O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.12619999999993 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,6,4,5,2,3,1/CRV:2.3,12.1/rA:24S1OOOOOCCCCCC3HHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s5s8;s6s9;s1s10;s7;s8;s9;s10;s11;s11;s2;s3;s12;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27266.inp" -scrdir="/scratch/" chk=000151466-Freq.chk nprocshared=4 mem=3GB #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 000151466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 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 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 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 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| 0.000300 0.000077 0.041336 0.010845 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.785343e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 857.3435868225 152 348 152 52 52 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 24 24 24 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 0 184.12619999999993 AuxInfo=1/0/N:11,12,9,10,7,8,6,4,5,2,3,1/CRV:2.3,12.1/rA:24S1OOOOOCCCCCC3HHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s5s8;s6s9;s1s10;s7;s8;s9;s10;s11;s11;s2;s3;s12;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.210906 0.000000 4.223902 2.702065 0.000000 7.175181 2.702141 4.797077 0.000000 3.842530 4.137788 3.014639 4.490426 0.000000 6.913505 4.226429 5.863572 2.654120 5.499831 0.000000 5.243374 1.476812 2.444141 2.375947 2.794098 3.789056 0.000000 3.855048 2.377281 1.462932 3.809581 2.438980 4.525414 1.540539 0.000000 5.732237 2.463566 3.860627 1.475036 3.430515 2.379610 1.539184 2.617617 0.000000 2.819958 3.793490 2.439574 4.537206 1.478583 4.984828 2.573179 1.544550 3.196968 0.000000 5.746311 3.071989 4.436278 2.448791 4.463097 1.478441 2.590437 3.113604 1.537703 3.755241 0.000000 1.675773 4.870407 2.743297 6.007715 2.445441 6.310542 3.884556 2.522591 4.662773 1.514934 5.027841 0.000000 5.586219 2.124380 2.701435 2.640190 2.416463 4.528491 1.105762 2.168414 2.155236 2.796083 3.514521 4.078080 0.000000 3.812920 2.644641 2.109667 4.094841 3.377717 4.217865 2.177992 1.111682 2.847171 2.161455 2.748347 2.880131 3.087057 0.000000 5.476164 3.417651 4.282797 2.122948 2.981756 2.703472 2.179079 2.976838 1.108133 2.992261 2.178181 4.492621 2.427252 3.345475 0.000000 2.843029 4.228357 3.378344 4.463636 2.136635 4.365908 2.951045 2.175276 3.024125 1.110235 3.294978 2.153650 3.345160 2.382503 2.638716 0.000000 6.136553 2.678672 4.325993 2.779784 5.052576 2.142090 2.755299 3.232217 2.181855 4.236645 1.108364 5.375912 3.793380 2.684293 3.093166 3.970266 0.000000 4.871122 3.687127 4.369824 3.414227 4.256246 2.136910 2.989966 2.975196 2.194044 3.302080 1.108433 4.406376 3.914644 2.432978 2.462691 2.633891 1.815635 0.000000 7.071865 0.994745 3.642295 2.170921 4.691700 4.064084 1.991575 3.237455 2.506743 4.531171 3.205773 5.729611 2.413648 3.508963 3.496172 4.865105 2.831583 4.047372 0.000000 5.167006 2.132221 0.995008 4.588128 3.734855 5.867648 2.431134 1.984457 3.904532 3.271410 4.475600 3.727799 2.729870 2.466768 4.533209 4.119653 4.168090 4.620148 3.046125 0.000000 2.438409 4.993701 2.493826 6.443320 2.720885 7.086264 4.173430 2.856700 5.222493 2.207273 5.745151 1.099071 4.199572 3.386198 5.141484 3.105092 5.978122 5.256272 5.880280 3.465842 0.000000 7.674287 3.506792 5.636489 0.995556 5.222012 2.073204 3.223935 4.535720 1.996092 5.178912 2.441700 6.656588 3.587244 4.652703 2.481917 4.915632 2.843384 3.449635 2.947154 5.449028 7.197094 0.000000 3.702539 5.123363 3.836090 5.290861 0.991246 6.111841 3.755892 3.306677 4.218656 2.030841 5.175318 2.579394 3.363114 4.144174 3.585310 2.447453 5.858266 4.843043 5.663420 4.632945 2.893227 5.950057 0.000000 7.294285 4.845970 6.460400 3.538863 6.310965 0.987766 4.564334 5.143987 3.265232 5.639763 2.046182 6.856987 5.396591 4.649385 3.630777 4.959328 2.399183 2.471996 4.714970 6.445365 7.673675 2.904609 6.905378 0.000000 C6H12O5S 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 0 184.12619999999993 AuxInfo=1/0/N:11,12,9,10,7,8,6,4,5,2,3,1/CRV:2.3,12.1/rA:24S1OOOOOCCCCCC3HHHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s5s8;s6s9;s1s10;s7;s8;s9;s10;s11;s11;s2;s3;s12;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1694159 0.4054415 0.3542740 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25040 LenC2= 4668 LenP2D= 15743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.08D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1008.91687360026 -1008.67492262936 0.241950970904 -1009.02573038036 -0.350807750998 -1009.12711942138 -0.101389041021 -1009.12663198423 0.000487437145 -1009.15227112482 -0.025639140584 -1009.15327904862 -0.001007923798 -1009.15335068713 -0.000071638509 -1009.15335906870 -0.000008381579 -1009.15343442915 -0.000075360441 -1009.15343387603 0.000000553114 -1009.15343471507 -0.000000839040 -1009.15343475092 -0.000000035845 -1009.15343486447 -0.000000113553 -1009.15343486748 -0.000000003009 -1009.15343486754 -0.000000000060 -1009.15343486757 -0.000000000028 -1009.15343487 17 1.005397845844e+03 -4.095949935936e+03 1.224055068401e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 402653184 MDV= 334952193 LenX= 334952193 LenY= 334928648 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408889. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.93D-15 1.33D-09 XBig12= 1.57D+02 6.18D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.93D-15 1.33D-09 XBig12= 4.25D+01 1.43D+00. 72 vectors produced by pass 2 Test12= 6.93D-15 1.33D-09 XBig12= 2.24D-01 4.42D-02. 72 vectors produced by pass 3 Test12= 6.93D-15 1.33D-09 XBig12= 1.64D-04 1.45D-03. 49 vectors produced by pass 4 Test12= 6.93D-15 1.33D-09 XBig12= 1.42D-08 1.10D-05. 5 vectors produced by pass 5 Test12= 6.93D-15 1.33D-09 XBig12= 1.24D-12 1.47D-07. 1 vectors produced by pass 6 Test12= 6.93D-15 1.33D-09 XBig12= 3.74D-16 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 343 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.301 13.271 98.141 -6.529 -5.477 77.511 186.195 48.613 189.014 -25.011 -22.520 134.755 (Enter /mnt/data/applications/G09/g09/l716.exe) PT871.300S Sat Sep 2 17:52:40 2017 -88.08029 -18.79079 -18.78620 -18.76958 -18.76892 -18.75883 -9.98041 -9.97052 -9.96777 -9.96683 -9.96675 -9.96050 -7.68184 -5.70327 -5.70309 -5.69024 -0.96545 -0.95701 -0.94646 -0.93014 -0.91561 -0.75384 -0.72450 -0.68119 -0.63551 -0.58394 -0.53348 -0.52677 -0.50136 -0.49233 -0.46895 -0.45831 -0.43851 -0.42969 -0.40020 -0.39090 -0.38524 -0.37748 -0.36249 -0.35345 -0.31810 -0.31020 -0.30236 -0.29771 -0.28753 -0.28152 -0.25303 -0.24753 -0.23467 -0.23097 -0.22144 -0.19582 -0.12747 0.00065 0.02901 0.03831 0.06190 0.06966 0.08217 0.08808 0.09427 0.10037 0.11056 0.11882 0.13476 0.14282 0.15297 0.15836 0.16180 0.17246 0.19445 0.19598 0.20450 0.21828 0.25983 0.26721 0.27609 0.29258 0.32501 0.32717 0.33277 0.34008 0.36949 0.37892 0.38887 0.39718 0.41179 0.43117 0.44353 0.44572 0.46861 0.48717 0.51962 0.53708 0.55656 0.57097 0.59618 0.61203 0.61972 0.63783 0.64705 0.66704 0.69256 0.72771 0.74585 0.75528 0.77628 0.80837 0.83351 0.84258 0.86633 0.88558 0.88975 0.92120 0.92166 0.93208 0.95188 0.96624 0.99170 1.00889 1.05136 1.06802 1.09725 1.12053 1.14211 1.14454 1.18985 1.20752 1.29224 1.33492 1.40286 1.60387 1.69405 1.70838 1.71951 1.77335 5.09171 5.11961 5.16580 7.31862 22.39048 22.47078 22.54848 22.57656 22.61133 22.62284 41.44747 41.47904 41.50988 41.51922 41.54451 191.54184 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 S O O O O O C C C C C C H H H H H H H H H H H H 0.073727 -0.497271 -0.471016 -0.492348 -0.447634 -0.489210 -0.137197 -0.066836 -0.097613 -0.056713 -0.370578 -0.557823 0.291341 0.231471 0.248727 0.238668 0.232474 0.205296 0.376995 0.376222 0.313927 0.375612 0.355473 0.364306 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O O O C C C C C C 0.073727 -0.120276 -0.094794 -0.116736 -0.092160 -0.124904 0.154144 0.164635 0.151114 0.181955 0.067191 -0.243896 0.00000 -1.00730026e+00 1.07562995e+00 -1.62398064e-01 1.20301218e+02 1.32705667e+01 9.81406985e+01 -6.52921587e+00 -5.47703263e+00 7.75111725e+01 -6.2420 -0.0025 -0.0022 -0.0022 7.7299 12.4238 31.4023 43.3503 51.9757 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 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 31.1300 42.8952 51.9348 85.2724 115.8838 124.9076 184.1382 237.0064 245.4642 266.4807 274.1089 289.5004 300.1503 316.9620 335.4123 368.5883 417.1492 468.8602 495.9755 510.0746 529.9944 544.0764 648.4987 703.3175 818.8350 832.4754 860.8185 903.1017 951.0043 970.4452 974.0942 1015.7346 1035.9003 1054.9218 1066.8314 1080.3441 1128.7146 1169.2304 1190.1224 1201.2926 1224.5181 1234.0506 1239.0654 1254.7226 1314.0435 1316.8231 1339.4479 1342.6885 1353.2273 1364.2148 1382.5032 1391.5591 1406.0224 1469.1955 2951.0848 2968.9247 2976.9726 2996.1907 3034.7660 3039.7056 3120.3246 3496.3006 3506.6371 3512.4768 3557.7990 3604.1217 7.3663 6.7704 5.7663 4.2722 3.9310 5.5684 4.6859 4.7640 3.8787 3.3401 1.1616 3.7969 1.4444 3.5158 4.5968 4.1351 4.5219 1.7241 1.1812 1.5106 2.7970 1.2508 4.4075 4.0422 2.2370 2.6493 2.8769 3.1304 5.4370 6.2497 4.5481 3.3239 3.2621 2.4381 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