Gaussian 09 GINC-KIMIK2026 CBGUSER 000018353 EM64L-G09RevD.01 24-Apr-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 183.03496099999995 0 1 AuxInfo=1/0/N:9,10,12,7,8,11,6,5,2,3,4,1/E:(1,2)(4,5)(9,10)/CRV:6.3,7.1,8.1,12.4/rA:25P4OOOO1O1CCCCC3CHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s3;s7;s8;s4s6;s11;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22462.inp" -scrdir="/scratch/" chk=000018353.chk nprocshared=4 mem=7GB #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 000018353 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 31 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 3 4 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 2 3 4 5 7 8 11 11 9 13 14 10 15 16 17 18 19 20 21 22 12 23 24 25 1.62 1.6203 1.6191 1.5022 1.417 1.4174 1.3582 1.2226 1.5139 1.0945 1.0944 1.5139 1.0941 1.0939 1.0935 1.095 1.095 1.0936 1.095 1.0951 1.4965 1.0938 1.0927 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 2 2 2 9 9 13 3 3 3 10 10 15 7 7 7 17 17 18 8 8 8 20 20 21 4 4 6 11 11 11 23 23 24 1 1 1 1 1 1 2 3 4 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 12 12 12 12 12 12 3 4 5 4 5 5 7 8 11 9 13 14 13 14 14 10 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 6 12 12 23 24 25 24 25 25 103.8442 103.689 114.6752 104.3681 114.1956 114.7324 118.4508 120.0768 124.4606 109.0125 109.2234 109.4027 110.2354 110.1299 108.8192 109.0084 109.4535 109.6673 109.9596 109.9283 108.8116 110.9335 110.6022 110.6157 108.8452 108.8443 106.8873 110.9359 110.6021 110.6224 108.8343 108.8369 106.8966 125.245 110.1024 124.6524 109.351 109.8359 109.8055 108.6058 108.5598 110.6495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 7 7 7 8 8 8 11 11 11 9 13 14 10 15 16 6 12 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 -174.7088 -65.8599 59.9985 54.4013 -53.9433 -179.9999 -174.1734 -65.7146 60.0045 -179.9977 -59.4944 59.5191 -179.9981 -59.6946 59.6068 -0.1735 -179.9966 179.971 -59.1471 59.0812 60.0915 -179.0267 -60.7984 -59.9937 60.8882 179.1165 179.9217 -59.2087 59.0352 59.9304 -179.2001 -60.9561 -59.8439 61.0257 179.2696 -179.6884 61.2222 -60.6734 0.4873 -118.6022 119.5022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 150 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 25 25 25 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= 5253 NPrTT= 25941 LenC2= 4917 LenP2D= 15874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.32D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00556 0.00583 0.00643 0.01211 0.01481 0.02045 0.03082 0.03124 0.04276 0.05465 0.05640 0.05690 0.05714 0.05732 0.05835 0.05840 0.05888 0.07370 0.07494 0.08571 0.11250 0.11627 0.11840 0.13435 0.13489 0.13553 0.14900 0.15937 0.15998 0.16000 0.16001 0.16006 0.16016 0.16127 0.16546 0.16792 0.17587 0.19790 0.21982 0.22584 0.23577 0.24921 0.24998 0.25193 0.30900 0.31230 0.31952 0.32859 0.34224 0.34236 0.34243 0.34252 0.34307 0.34329 0.34360 0.34362 0.34406 0.34460 0.34510 0.35117 0.35381 0.39515 0.42816 0.44470 0.48161 0.51449 0.71633 0.91958 RFO step: Lambda=-3.50958080D-08. 1 2 3 0.00123388 0.00000124 0.00000000 0.00000102 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 3.25062 3.21781 3.39908 2.98029 2.82942 2.83861 2.68782 2.34687 2.88149 2.09022 2.08990 2.87980 2.08664 2.09110 2.08962 2.08480 2.08394 2.09018 2.08352 2.08385 2.85705 2.07800 2.08635 2.08416 1.76574 1.68492 2.05858 1.86774 2.03096 2.01011 2.07615 2.10994 2.12950 1.85254 1.90086 1.88836 1.95525 1.95362 1.91062 1.83821 1.89123 1.90013 1.96747 1.95442 1.90921 1.91502 1.93268 1.93201 1.89205 1.89473 1.89644 1.91440 1.93185 1.93064 1.89751 1.89418 1.89448 2.14749 1.90737 2.22832 1.91419 1.91187 1.92659 1.91300 1.92426 1.87351 2.99664 -1.38702 0.76068 0.77677 -0.97685 3.03047 -3.01259 -1.20047 1.08708 -2.90876 -0.80058 1.27486 3.10370 -1.07001 1.00497 0.15398 -2.99161 -3.12285 -1.03494 1.06951 1.08765 -3.10763 -1.00317 -1.06618 1.02173 3.12619 3.13859 -1.05083 1.04971 1.07981 -3.10961 -1.00907 -1.08201 1.01175 3.11229 -3.04127 1.14166 -0.91771 0.09608 -2.00418 2.21964 0.00000 -0.00005 0.00009 0.00004 -0.00001 -0.00001 -0.00005 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00010 0.00025 0.00001 0.00001 0.00006 -0.00007 0.00005 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00002 -0.00013 0.00007 -0.00010 -0.00004 0.00027 -0.00012 -0.00002 0.00003 -0.00015 -0.00004 -0.00006 0.00000 0.00004 0.00006 -0.00001 0.00003 -0.00002 -0.00004 0.00001 0.00001 0.00000 0.00003 0.00004 -0.00001 -0.00003 -0.00002 -0.00002 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00008 -0.00004 0.00001 0.00006 0.00000 0.00003 -0.00003 -0.00007 0.00125 0.00120 0.00106 0.00026 0.00024 0.00022 0.00014 0.00002 0.00027 0.00007 0.00007 0.00003 0.00020 0.00022 0.00019 -0.00022 -0.00023 0.00003 0.00004 0.00004 0.00011 0.00012 0.00012 0.00003 0.00005 0.00004 0.00005 0.00005 0.00004 0.00005 0.00005 0.00004 0.00003 0.00003 0.00002 -0.00067 -0.00075 -0.00069 -0.00068 -0.00075 -0.00070 0.00003 -0.00004 0.00003 0.00005 0.00000 -0.00005 -0.00003 -0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00008 -0.00001 0.00005 0.00000 -0.00011 0.00002 0.00012 0.00002 0.00011 0.00008 0.00007 -0.00010 -0.00006 -0.00002 0.00003 -0.00006 0.00000 -0.00001 0.00002 0.00001 0.00004 0.00004 -0.00008 0.00002 0.00000 0.00002 0.00000 -0.00005 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00000 0.00003 -0.00003 0.00002 -0.00005 0.00004 0.00068 0.00069 0.00073 0.00001 0.00000 0.00006 0.00007 0.00014 0.00001 0.00049 0.00051 0.00053 0.00005 0.00005 0.00009 0.00001 -0.00007 0.00016 0.00013 0.00009 0.00006 0.00003 -0.00001 0.00008 0.00005 0.00001 0.00002 0.00001 0.00003 0.00005 0.00004 0.00006 -0.00003 -0.00004 -0.00002 -0.00043 -0.00047 -0.00052 -0.00051 -0.00055 -0.00059 0.00000 -0.00014 0.00028 0.00005 0.00001 0.00001 -0.00011 0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00005 0.00006 -0.00005 -0.00004 0.00016 -0.00010 0.00010 0.00005 -0.00004 0.00004 0.00001 -0.00010 -0.00002 0.00004 0.00002 -0.00004 -0.00002 -0.00005 0.00003 0.00002 0.00004 0.00007 -0.00004 0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00004 0.00001 0.00009 -0.00003 0.00005 -0.00008 -0.00004 0.00193 0.00189 0.00179 0.00027 0.00023 0.00027 0.00021 0.00017 0.00027 0.00057 0.00058 0.00055 0.00026 0.00027 0.00028 -0.00022 -0.00030 0.00019 0.00018 0.00013 0.00016 0.00015 0.00010 0.00011 0.00010 0.00006 0.00007 0.00006 0.00007 0.00010 0.00009 0.00010 0.00000 -0.00001 0.00000 -0.00110 -0.00122 -0.00121 -0.00118 -0.00130 -0.00129 3.25063 3.21767 3.39937 2.98034 2.82943 2.83863 2.68772 2.34690 2.88151 2.09022 2.08988 2.87980 2.08663 2.09109 2.08962 2.08480 2.08394 2.09017 2.08353 2.08385 2.85704 2.07800 2.08634 2.08419 1.76570 1.68498 2.05853 1.86770 2.03112 2.01001 2.07626 2.11000 2.12946 1.85257 1.90087 1.88825 1.95524 1.95367 1.91064 1.83818 1.89122 1.90008 1.96750 1.95444 1.90925 1.91509 1.93264 1.93203 1.89202 1.89474 1.89642 1.91439 1.93185 1.93065 1.89750 1.89418 1.89448 2.14749 1.90741 2.22828 1.91420 1.91196 1.92656 1.91305 1.92418 1.87347 2.99857 -1.38513 0.76247 0.77704 -0.97662 3.03074 -3.01238 -1.20031 1.08735 -2.90819 -0.80000 1.27541 3.10396 -1.06974 1.00524 0.15377 -2.99191 -3.12266 -1.03477 1.06964 1.08781 -3.10748 -1.00307 -1.06606 1.02183 3.12624 3.13866 -1.05076 1.04978 1.07991 -3.10952 -1.00897 -1.08201 1.01174 3.11229 -3.04237 1.14044 -0.91893 0.09490 -2.00548 2.21834 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000013 0.004889 0.001234 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.440782e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 3 4 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 2 3 4 5 7 8 11 11 9 13 14 10 15 16 17 18 19 20 21 22 12 23 24 25 1.7202 1.7028 1.7987 1.5771 1.4973 1.5021 1.4223 1.2419 1.5248 1.1061 1.1059 1.5239 1.1042 1.1066 1.1058 1.1032 1.1028 1.1061 1.1026 1.1027 1.5119 1.0996 1.104 1.1029 -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 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 2 2 2 3 3 4 1 1 1 2 2 2 9 9 13 3 3 3 10 10 15 7 7 7 17 17 18 8 8 8 20 20 21 4 4 6 11 11 11 23 23 24 1 1 1 1 1 1 2 3 4 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 12 12 12 12 12 12 3 4 5 4 5 5 7 8 11 9 13 14 13 14 14 10 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 6 12 12 23 24 25 24 25 25 101.1697 96.539 117.9479 107.0137 116.3654 115.1705 118.9549 120.8909 122.0115 106.1426 108.9113 108.1948 112.0278 111.9344 109.4704 105.3219 108.3597 108.8695 112.7277 111.9798 109.3896 109.7227 110.7342 110.6963 108.4064 108.5603 108.658 109.6873 110.6867 110.6178 108.7192 108.5285 108.5458 123.0419 109.2843 127.6733 109.6749 109.5423 110.3853 109.6069 110.2517 107.344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 6 6 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 7 7 7 8 8 8 11 11 11 9 13 14 10 15 16 6 12 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 171.695 -79.4704 43.5837 44.5057 -55.9696 173.6331 -172.6086 -68.7821 62.285 -166.6595 -45.8696 73.0438 177.829 -61.3071 57.5803 8.8226 -171.4069 -178.9263 -59.298 61.2783 62.3176 -178.054 -57.4777 -61.0874 58.541 179.1173 179.8282 -60.208 60.1441 61.8687 -178.1675 -57.8153 -61.9947 57.9691 178.3212 -174.252 65.412 -52.5812 5.505 -114.8309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.03496099999995 AuxInfo=1/0/N:9,10,12,7,8,11,6,5,2,3,4,1/E:(1,2)(4,5)(9,10)/CRV:6.3,7.1,8.1,12.4/rA:25P4OOOO1O1CCCCC3CHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s3;s7;s8;s4s6;s11;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.620018 0.000000 1.620258 2.550658 0.000000 1.619081 2.547023 2.559027 0.000000 1.502222 2.629274 2.622416 2.629312 0.000000 2.998747 4.496836 3.206103 2.292521 3.258548 0.000000 2.611424 1.416990 3.889422 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104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 P 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|25 H 1S|2S 0.74218 1.22741 0.95277 1.02720 1.03918 0.09590 1.83073 1.83072 1.83404 0.16505 0.16507 0.16410 0.57738 0.57632 0.61176 0.27782 0.26130 0.15036 1.13220 0.85954 0.92195 0.94605 1.05707 1.14529 1.28914 0.28179 0.39428 0.48631 1.13223 0.85950 0.92586 0.95104 1.27279 1.09290 1.11833 0.48226 0.31065 0.33650 1.13216 0.85951 0.92243 0.91757 1.08045 1.20760 1.23385 0.25718 0.44004 0.45959 1.13259 0.85908 0.96188 0.99359 1.20171 1.16352 1.01099 0.47019 0.44944 0.32497 1.13253 0.85912 0.98216 0.84481 1.19427 1.08473 1.10406 0.34603 0.35445 0.26866 1.17432 0.81427 0.74781 0.58293 0.85056 0.79006 0.98203 0.05258 0.08063 0.15278 1.17432 0.81424 0.74862 0.58317 0.98055 0.89668 0.74685 0.14960 0.07426 0.06023 1.17419 0.81434 0.72779 0.66979 0.88200 0.92950 0.92430 0.13753 0.20580 0.20473 1.17419 0.81434 0.72764 0.67236 0.92703 0.87561 0.93378 0.21146 0.13292 0.20270 1.17459 0.81407 0.81412 0.18158 0.78417 0.79537 0.88341 0.07144 0.11401 0.07620 1.17413 0.81430 0.72907 0.69891 0.95428 0.91428 0.89573 0.21178 0.18108 0.16612 0.51828 0.24095 0.52095 0.25808 0.51924 0.24452 0.52338 0.27151 0.51128 0.27217 0.51244 0.26206 0.51144 0.25074 0.51168 0.27885 0.51116 0.24976 0.51115 0.25139 0.50719 0.23874 0.50633 0.24057 0.50716 0.24771 1.4764 0.6419 6.5188 6.7146 -74.8778 -70.3927 -87.7718 2.2579 -5.3247 1.8983 2.8030 7.2881 -10.0911 2.2579 -5.3247 1.8983 17.7864 5.9808 24.6346 -14.5567 15.3444 16.4915 -8.9013 -2.9960 11.6855 -3.9610 -1694.5720 -1140.8195 -525.8779 7.1052 -22.9883 -27.2425 -3.3226 9.1868 4.7747 -462.5863 -370.8648 -281.0727 21.1333 -11.7221 -11.1821 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.03496099999995 AuxInfo=1/0/N:9,10,12,7,8,11,6,5,2,3,4,1/E:(1,2)(4,5)(9,10)/CRV:6.3,7.1,8.1,12.4/rA:25P4OOOO1O1CCCCC3CHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s3;s7;s8;s4s6;s11;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.720157 0.000000 1.702790 2.644474 0.000000 1.798718 2.626600 2.815539 0.000000 1.577101 2.826491 2.787821 2.852308 0.000000 3.097194 4.600316 3.361341 2.343430 3.483052 0.000000 2.773891 1.497264 4.066723 3.328040 3.339444 5.464458 0.000000 2.789672 3.047479 1.502130 3.337698 4.165994 4.113105 4.528415 0.000000 4.035506 2.415859 4.986924 4.653767 4.678059 6.846184 1.524818 5.147014 0.000000 4.038654 4.461871 2.405932 4.673395 5.177760 4.865697 5.956682 1.523926 6.487627 0.000000 2.823253 4.002219 3.463018 1.422334 3.504466 1.241912 4.706158 4.009942 6.068847 5.067650 0.000000 4.115012 4.954424 4.841583 2.393573 4.805840 2.474509 5.397236 5.127372 6.688378 6.218998 1.511884 0.000000 2.897453 2.130436 4.332854 3.713539 2.894652 5.580422 1.106096 5.097758 2.194004 6.442016 4.968084 5.762937 0.000000 3.099099 2.121075 4.511755 3.019757 3.732807 5.265190 1.105928 4.888895 2.192713 6.390452 4.324618 4.732796 1.806101 0.000000 3.030522 2.646680 2.126159 3.718118 4.436027 4.963127 4.055923 1.104204 4.382516 2.200423 4.671421 5.691902 4.735809 4.527630 0.000000 3.011156 3.321378 2.134487 2.906097 4.491318 3.692126 4.688841 1.106563 5.404009 2.192975 3.419111 4.322666 5.360691 4.797448 1.804174 0.000000 4.899402 3.391377 6.005059 5.385383 5.349088 7.602843 2.164679 6.224525 1.105778 7.585401 6.765248 7.248738 2.548011 2.538607 5.479519 6.425170 0.000000 4.357248 2.656028 5.091437 4.730371 5.295872 6.989119 2.175617 4.930208 1.103229 6.265033 6.136297 6.638455 3.108151 2.536559 4.073826 5.075966 1.791719 0.000000 4.224652 2.671988 4.946918 5.202019 4.751069 7.233669 2.174793 5.149899 1.102771 6.332606 6.606718 7.405236 2.530673 3.106605 4.317643 5.619664 1.793081 1.792108 0.000000 4.915041 5.099696 3.385395 5.349835 6.171484 5.654071 6.559817 2.163666 6.926756 1.106076 5.747595 6.730930 7.170143 6.942662 2.553177 2.544275 8.023281 6.540453 6.795507 0.000000 4.271635 5.054000 2.648679 4.744305 5.262379 4.397608 6.539707 2.173722 7.255251 1.102552 4.827108 5.993246 6.942518 6.888515 3.110762 2.532144 8.332797 7.093489 7.159905 1.794932 0.000000 4.293254 4.649661 2.647176 5.284159 5.224568 5.506001 6.114060 2.172980 6.543660 1.102724 5.781670 7.043537 6.485379 6.713552 2.540250 3.106043 7.641305 6.426721 6.206037 1.792927 1.790259 0.000000 4.953648 5.953548 5.500867 3.342439 5.527067 2.643414 6.460712 5.786867 7.771898 6.696828 2.148130 1.099631 6.774242 5.819743 6.475813 4.952609 8.341608 7.720591 8.460935 7.190079 6.306229 7.557981 0.000000 4.354106 5.062274 5.400961 2.692462 4.829573 3.142996 5.197221 5.822185 6.518004 7.030732 2.149748 1.104049 5.466956 4.406679 6.262996 5.103117 6.926490 6.564878 7.313556 7.588835 6.881230 7.781132 1.800804 0.000000 4.380691 4.903305 4.971958 2.604114 5.352264 3.211312 5.372352 4.941739 6.492821 6.069752 2.159585 1.102892 5.933361 4.658087 5.401309 4.007008 7.071018 6.266108 7.260521 6.419422 5.959303 6.971649 1.806973 1.777998 0.000000 0.7821765 0.5939395 0.4325471 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= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 25941 LenC2= 4868 LenP2D= 15475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.75D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -952.388030500964 -952.526487589238 -0.138457088274 -952.564015356637 -0.037527767399 -952.034617085105 0.529398271532 -952.921591462957 -0.886974377852 -952.940465024702 -0.018873561745 -952.943887299993 -0.003422275291 -952.944088108145 -0.000200808152 -952.944102347628 -0.000014239483 -952.944104038190 -0.000001690562 -952.944162511489 -0.000058473299 -952.944162589682 -0.000000078193 -952.944162625954 -0.000000036272 -952.944162758330 -0.000000132375 -952.944162772092 -0.000000013762 -952.944162772749 -0.000000000657 -952.944162772803 -0.000000000054 -952.944162772796 0.000000000008 -952.944162772802 -0.000000000007 -952.944162773 19 9.506008829981e+02 -4.107294888311e+03 1.272628210749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.80859866e-01 2.52554339e-01 2.56468428e+00 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 15 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010082385 -0.027941244 -0.035847300 0.016919439 -0.034278481 0.027796904 -0.012710628 -0.025952968 -0.022748781 0.003683764 0.028870102 0.052881202 0.003094602 0.029985986 -0.072337430 -0.012967744 -0.013976945 -0.025952371 0.027500652 0.025987724 0.005153804 -0.003475593 -0.023185611 0.028541614 0.000339738 -0.007223769 0.001648992 -0.002973812 -0.001577992 -0.007401395 -0.032321968 0.026764748 0.021060109 -0.007037045 0.002570119 0.000848709 0.001036171 0.004745242 -0.007420620 -0.003624364 0.007717901 0.004582750 0.007588096 -0.000094431 0.005158607 -0.004663495 0.005295258 0.008180868 0.003570224 0.005683612 0.000395576 -0.001111646 -0.000962758 0.006367984 0.003351155 -0.002756346 -0.004423467 -0.000121376 -0.002578726 0.006480780 -0.005863675 0.001061587 -0.001116684 0.004102375 -0.003480366 -0.002323001 -0.004001768 0.000788475 -0.001085479 0.005500218 0.004432634 0.004169284 0.004104292 0.000106250 0.007389344 0.072337430 0.017342389 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -952.985913023457 -952.985919959464 -0.000006936007 -952.985919815880 0.000000143584 -952.985919982279 -0.000000166399 -952.985919984534 -0.000000002256 -952.985919987375 -0.000000002841 -952.985919987479 -0.000000000104 -952.985919987500 -0.000000000022 -952.985919988 8 9.490825249377e+02 -4.025504475218e+03 1.233238727344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.528476 -18.819192 -18.805618 -18.803426 -18.780549 -18.760584 -10.051869 -9.968076 -9.967599 -9.922166 -9.902023 -9.898141 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0.07003 0.13263 -0.24267 0.27990 -0.01855 0.12804 -0.29902 -0.31145 0.35642 0.03183 -0.29992 0.13336 -0.39629 -0.40490 -0.00230 -0.13365 -0.03011 -0.12003 -0.21913 -0.04218 0.21070 0.05158 0.33647 0.45668 -0.91500 -0.36114 -0.35444 0.66430 0.27063 0.25976 0.18939 -0.42261 0.89787 1.62463 0.46001 0.13983 -0.16326 0.23052 -0.13996 -1.27176 0.09075 -0.07600 0.30378 0.14689 0.08426 0.09910 0.02010 0.16602 -0.14928 0.02874 -0.06894 0.01022 -0.05113 -0.07030 -0.11663 -0.00152 -0.00329 -0.13249 -0.00376 -0.02157 0.00363 0.00552 0.00945 -0.00968 -0.00632 -0.01330 1 P 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 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 P 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|25 H 1S|2S 0.74230 1.22724 0.95494 1.02587 1.05503 0.22357 1.82829 1.82838 1.83070 0.16586 0.16560 0.16468 0.53821 0.54195 0.57290 0.29978 0.25565 0.14455 1.13245 0.85936 0.93790 0.96595 1.02950 1.13432 1.23129 0.32952 0.42726 0.49098 1.13248 0.85930 0.94297 0.96681 1.27267 1.02142 1.09557 0.50650 0.33136 0.37182 1.13250 0.85924 0.94690 0.93637 1.04709 1.17523 1.16856 0.28974 0.46514 0.48664 1.13276 0.85897 0.97325 1.00729 1.18768 1.15400 0.96133 0.49083 0.46459 0.34114 1.13257 0.85910 0.98278 0.85351 1.19843 1.10327 1.06582 0.36430 0.35372 0.28432 1.17447 0.81425 0.75097 0.60572 0.79346 0.79478 0.97546 0.05034 0.09358 0.16451 1.17448 0.81421 0.75292 0.61028 0.97571 0.85745 0.72849 0.15913 0.07078 0.07263 1.17423 0.81437 0.72761 0.67556 0.87370 0.91956 0.92478 0.13425 0.19854 0.21115 1.17422 0.81436 0.72728 0.67998 0.92414 0.86935 0.92642 0.21047 0.13098 0.20019 1.17474 0.81406 0.81826 0.22071 0.77015 0.80144 0.83452 0.06290 0.10943 0.08785 1.17418 0.81434 0.72833 0.70888 0.94936 0.89483 0.89938 0.21444 0.17096 0.17066 0.51257 0.25184 0.51453 0.25944 0.51301 0.24481 0.51498 0.26771 0.50629 0.28058 0.50849 0.26116 0.50815 0.25579 0.50620 0.28614 0.50752 0.24998 0.50776 0.25437 0.50446 0.24447 0.50147 0.24268 0.50263 0.24680 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 P O O O O O C C C C C C H H H H H H H H H H H H H 1.434524 -0.538524 -0.500897 -0.507400 -0.571845 -0.197822 -0.217550 -0.216075 -0.653740 -0.657393 0.305915 -0.725350 0.235586 0.226031 0.242186 0.217310 0.213123 0.230349 0.236065 0.207661 0.242497 0.237863 0.251074 0.255847 0.250565 0.00000 7.23798636e-01 1.73390940e-01 2.28914217e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8397 0.4407 5.8184 6.1182 -73.8928 -67.6667 -86.7501 1.0801 -5.7443 1.9508 2.2104 8.4365 -10.6469 1.0801 -5.7443 1.9508 32.9657 1.4024 17.9865 -16.0375 18.2009 16.0306 -6.8060 -3.5086 13.1734 -4.5073 -1803.0811 -1282.3848 -523.1753 39.8714 -31.5690 1.2547 -15.2482 4.9637 -1.8259 -497.7466 -388.2445 -307.6310 22.6413 -18.5605 -1.5172 0 -952.98592 8.184E-9 2.348E-5 1.6433903,6.2723182,-7.9157085,0.8030419,-4.2707456,1.4503485 C01 [X(C6H13O5P1)] 0.7237986 0.1733909 2.2891422 @ 0.000026706 -0.000117129 -0.000019136 0.000007040 0.000019457 -0.000016112 0.000007468 0.000048804 0.000020713 -0.000093753 0.000069119 0.000044850 0.000010166 0.000016502 -0.000038995 -0.000007797 0.000002663 0.000004835 -0.000015183 0.000000539 0.000009318 0.000003929 0.000003985 -0.000004177 0.000014502 0.000000850 -0.000008349 0.000000314 -0.000003629 0.000000739 0.000059003 -0.000023896 0.000005569 -0.000000527 0.000005862 -0.000000442 -0.000005879 0.000003143 0.000002115 0.000000146 -0.000011544 0.000002844 -0.000002432 0.000000122 -0.000005487 0.000000958 -0.000001625 -0.000005517 0.000000331 -0.000005932 0.000004571 0.000000713 -0.000003085 -0.000001385 -0.000000025 -0.000000459 -0.000000154 -0.000000711 0.000001627 -0.000008321 -0.000000677 -0.000000543 -0.000003794 -0.000002343 0.000000577 -0.000004396 0.000001950 0.000001031 0.000006291 0.000001007 -0.000002792 0.000008805 -0.000004905 -0.000003646 0.000005616 183.03496099999995 AuxInfo=1/0/N:9,10,12,7,8,11,6,5,2,3,4,1/E:(1,2)(4,5)(9,10)/CRV:6.3,7.1,8.1,12.4/rA:25P4OOOO1O1CCCCC3CHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s3;s7;s8;s4s6;s11;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000018353 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H13O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.03496099999995 0 1 AuxInfo=1/0/N:9,10,12,7,8,11,6,5,2,3,4,1/E:(1,2)(4,5)(9,10)/CRV:6.3,7.1,8.1,12.4/rA:25P4OOOO1O1CCCCC3CHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s3;s7;s8;s4s6;s11;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6275.inp" -scrdir="/scratch/" chk=000018353-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 000018353 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 31 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000206 0.000046 0.117742 0.034508 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.123226e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 890.1972518648 154 352 154 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.03496099999995 AuxInfo=1/0/N:9,10,12,7,8,11,6,5,2,3,4,1/E:(1,2)(4,5)(9,10)/CRV:6.3,7.1,8.1,12.4/rA:25P4OOOO1O1CCCCC3CHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s3;s7;s8;s4s6;s11;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.720157 0.000000 1.702791 2.644474 0.000000 1.798718 2.626601 2.815539 0.000000 1.577102 2.826492 2.787822 2.852309 0.000000 3.097194 4.600316 3.361342 2.343431 3.483051 0.000000 2.773891 1.497264 4.066723 3.328040 3.339445 5.464458 0.000000 2.789673 3.047479 1.502129 3.337698 4.165995 4.113105 4.528415 0.000000 4.035507 2.415860 4.986924 4.653767 4.678060 6.846185 1.524818 5.147014 0.000000 4.038655 4.461871 2.405932 4.673395 5.177760 4.865696 5.956682 1.523925 6.487627 0.000000 2.823254 4.002220 3.463019 1.422334 3.504466 1.241913 4.706158 4.009942 6.068847 5.067650 0.000000 4.115011 4.954424 4.841583 2.393573 4.805840 2.474509 5.397236 5.127372 6.688378 6.218998 1.511883 0.000000 2.897453 2.130437 4.332854 3.713540 2.894652 5.580423 1.106097 5.097759 2.194005 6.442016 4.968084 5.762938 0.000000 3.099099 2.121075 4.511755 3.019757 3.732807 5.265190 1.105928 4.888895 2.192713 6.390452 4.324618 4.732796 1.806102 0.000000 3.030522 2.646680 2.126158 3.718118 4.436027 4.963127 4.055923 1.104204 4.382516 2.200423 4.671421 5.691901 4.735809 4.527630 0.000000 3.011156 3.321377 2.134486 2.906097 4.491318 3.692126 4.688840 1.106563 5.404010 2.192975 3.419111 4.322665 5.360692 4.797448 1.804174 0.000000 4.899402 3.391377 6.005059 5.385383 5.349088 7.602843 2.164679 6.224525 1.105778 7.585400 6.765248 7.248738 2.548011 2.538608 5.479519 6.425169 0.000000 4.357248 2.656028 5.091437 4.730372 5.295872 6.989119 2.175617 4.930208 1.103229 6.265032 6.136297 6.638455 3.108152 2.536559 4.073826 5.075966 1.791719 0.000000 4.224652 2.671988 4.946918 5.202019 4.751069 7.233669 2.174792 5.149899 1.102771 6.332606 6.606718 7.405236 2.530673 3.106605 4.317643 5.619663 1.793080 1.792107 0.000000 4.915042 5.099696 3.385395 5.349835 6.171485 5.654071 6.559818 2.163666 6.926757 1.106076 5.747595 6.730930 7.170144 6.942663 2.553178 2.544276 8.023281 6.540453 6.795508 0.000000 4.271635 5.054000 2.648679 4.744305 5.262380 4.397608 6.539707 2.173721 7.255252 1.102553 4.827109 5.993246 6.942519 6.888515 3.110763 2.532145 8.332797 7.093489 7.159905 1.794932 0.000000 4.293254 4.649660 2.647175 5.284159 5.224568 5.506001 6.114059 2.172979 6.543660 1.102724 5.781670 7.043536 6.485379 6.713551 2.540250 3.106043 7.641304 6.426721 6.206037 1.792927 1.790259 0.000000 4.953648 5.953548 5.500867 3.342439 5.527067 2.643414 6.460711 5.786868 7.771898 6.696828 2.148130 1.099631 6.774242 5.819742 6.475813 4.952608 8.341608 7.720591 8.460935 7.190079 6.306229 7.557981 0.000000 4.354106 5.062275 5.400961 2.692462 4.829573 3.142996 5.197222 5.822186 6.518004 7.030732 2.149748 1.104050 5.466957 4.406679 6.262996 5.103117 6.926491 6.564879 7.313556 7.588836 6.881230 7.781131 1.800804 0.000000 4.380691 4.903305 4.971958 2.604114 5.352265 3.211313 5.372353 4.941739 6.492821 6.069752 2.159585 1.102891 5.933361 4.658087 5.401308 4.007008 7.071019 6.266109 7.260521 6.419422 5.959303 6.971648 1.806973 1.777999 0.000000 C6H13O5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.03496099999995 AuxInfo=1/0/N:9,10,12,7,8,11,6,5,2,3,4,1/E:(1,2)(4,5)(9,10)/CRV:6.3,7.1,8.1,12.4/rA:25P4OOOO1O1CCCCC3CHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s3;s7;s8;s4s6;s11;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7821764 0.5939395 0.4325471 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= 5253 NPrTT= 25941 LenC2= 4868 LenP2D= 15475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.75D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 150 150 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -952.432758264738 -952.535643851852 -0.102885587114 -952.318568278691 0.217075573161 -952.158958541592 0.159609737099 -952.981380198232 -0.822421656640 -952.982095641033 -0.000715442801 -952.985422772775 -0.003327131742 -952.985776203893 -0.000353431118 -952.985829200516 -0.000052996623 -952.985840242463 -0.000011041947 -952.985928708621 -0.000088466158 -952.985927494638 0.000001213983 -952.985929056698 -0.000001562059 -952.985929038973 0.000000017725 -952.985929083228 -0.000000044255 -952.985929087538 -0.000000004311 -952.985929088113 -0.000000000574 -952.985929088169 -0.000000000056 -952.985929088149 0.000000000020 -952.985929088 19 9.490823398497e+02 -4.025504043474e+03 1.233238522671e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097399. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.80D-15 1.28D-09 XBig12= 1.35D+02 4.29D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.80D-15 1.28D-09 XBig12= 6.57D+01 2.21D+00. 75 vectors produced by pass 2 Test12= 6.80D-15 1.28D-09 XBig12= 1.92D-01 7.37D-02. 75 vectors produced by pass 3 Test12= 6.80D-15 1.28D-09 XBig12= 7.88D-05 9.21D-04. 44 vectors produced by pass 4 Test12= 6.80D-15 1.28D-09 XBig12= 6.71D-09 7.37D-06. 6 vectors produced by pass 5 Test12= 6.80D-15 1.28D-09 XBig12= 4.39D-13 6.73D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 350 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.789 -1.694 111.024 -0.713 0.111 95.220 182.853 -8.698 169.439 -12.936 -0.845 189.953 (Enter /mnt/data/applications/G09/g09/l716.exe) PT800S 2017-04-25T12:27:46.000+02:00 -76.52849 -18.81920 -18.80562 -18.80342 -18.78054 -18.76060 -10.05187 -9.96808 -9.96760 -9.92217 -9.90202 -9.89814 -6.49698 -4.71360 -4.71304 -4.71286 -1.01943 -0.98208 -0.94083 -0.93436 -0.89425 -0.71293 -0.69877 -0.69707 -0.60448 -0.57323 -0.56594 -0.50970 -0.47767 -0.45036 -0.43577 -0.43480 -0.42914 -0.41843 -0.40195 -0.38134 -0.37705 -0.36835 -0.36013 -0.35758 -0.34775 -0.34604 -0.33538 -0.32903 -0.31066 -0.30487 -0.28806 -0.27625 -0.25937 -0.25698 -0.24925 -0.24242 -0.07529 -0.06483 0.00402 0.00552 0.05110 0.07050 0.08319 0.08880 0.09890 0.10584 0.11174 0.11657 0.12871 0.14471 0.15373 0.15702 0.16060 0.16211 0.16714 0.16932 0.18075 0.18223 0.18378 0.18737 0.23046 0.23923 0.24594 0.25594 0.26246 0.26771 0.26798 0.27693 0.28202 0.28574 0.28781 0.31097 0.33234 0.33880 0.36098 0.39008 0.42373 0.43081 0.44970 0.48133 0.50886 0.51766 0.56646 0.61553 0.61880 0.62896 0.65950 0.67615 0.68539 0.73384 0.77530 0.78807 0.80600 0.81952 0.84101 0.85065 0.85837 0.87636 0.89152 0.90987 0.94787 0.96063 0.97612 1.01782 1.02722 1.03434 1.06030 1.06524 1.07103 1.07495 1.08305 1.08546 1.10061 1.14262 1.22451 1.24780 1.25134 1.49400 1.52989 1.56182 1.61957 1.80223 4.62705 4.67345 4.72525 6.22466 22.33453 22.47005 22.48332 22.59161 22.60655 22.61318 41.42650 41.43289 41.47949 41.50013 41.55902 166.58420 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 P O O O O O C C C C C C H H H H H H H H H H H H H 1.434301 -0.538531 -0.500826 -0.507357 -0.571751 -0.197800 -0.217615 -0.216072 -0.653740 -0.657380 0.305896 -0.725311 0.235615 0.226058 0.242190 0.217315 0.213129 0.230344 0.236067 0.207659 0.242498 0.237858 0.251066 0.255834 0.250554 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 P O O O O O C C C C C C 1.434301 -0.538531 -0.500826 -0.507357 -0.571751 -0.197800 0.244058 0.243433 0.025800 0.030635 0.305896 0.032142 0.00000 6.96781727e-01 -3.05377446e-01 -2.28375681e+00 1.21788577e+02 -1.69388505e+00 1.11023984e+02 -7.13457446e-01 1.11436765e-01 9.52204955e+01 -16.5338 -0.0028 -0.0021 0.0011 2.7941 9.2713 20.3650 33.4844 34.1482 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6251 33.4633 34.0744 43.1562 51.3923 68.6151 80.0287 104.4644 118.5499 156.8502 210.5423 233.7028 243.8903 260.7405 271.2142 286.4178 294.4514 386.1676 404.2940 455.1861 552.8023 558.1547 626.2082 658.4000 705.4077 809.5389 809.6300 834.2469 877.7350 883.1889 976.6037 1010.6450 1021.3880 1041.2674 1076.4849 1105.5444 1109.3228 1129.0763 1134.0077 1162.6219 1251.3639 1254.9998 1354.0167 1357.2238 1380.7235 1394.3863 1395.9980 1449.9899 1450.5762 1455.9190 1458.0218 1477.1653 1478.0568 1486.8133 1488.5196 1674.5480 2994.2407 2995.8647 2997.7998 3001.8011 3009.9771 3060.6385 3072.1489 3092.6477 3093.7094 3100.8137 3111.8896 3116.8181 3143.2187 2.7947 4.4007 2.2567 2.1413 2.2000 3.7641 1.2048 6.3121 6.6347 5.2866 3.1891 1.4360 1.4831 2.7008 5.9072 3.7715 3.9677 5.5768 5.1580 6.7128 3.6679 4.5004 7.9068 7.0432 6.0240 1.0902 1.0939 7.7763 3.9524 4.5742 2.0374 2.4556 2.6566 1.6582 9.4059 2.2222 2.5125 1.3992 1.4251 3.2594 1.1546 1.1466 1.2546 1.2472 1.2267 1.2456 1.2419 1.0554 1.0476 1.0389 1.0402 1.0581 1.0518 1.0771 1.0826 10.3897 1.0435 1.0388 1.0487 1.0561 1.0361 1.1087 1.1063 1.0981 1.0975 1.0971 1.1026 1.1027 1.1018 0.0004 0.0029 0.0015 0.0023 0.0034 0.0104 0.0045 0.0406 0.0549 0.0766 0.0833 0.0462 0.0520 0.1082 0.2560 0.1823 0.2027 0.4900 0.4967 0.8195 0.6604 0.8261 1.8268 1.7989 1.7661 0.4210 0.4225 3.1887 1.7941 2.1022 1.1449 1.4778 1.6329 1.0593 6.4220 1.6002 1.8217 1.0509 1.0797 2.5958 1.0652 1.0640 1.3552 1.3536 1.3778 1.4269 1.4259 1.3074 1.2988 1.2975 1.3028 1.3603 1.3538 1.4029 1.4133 17.1651 5.5121 5.4930 5.5528 5.6069 5.5306 6.1189 6.1518 6.1880 6.1889 6.2153 6.2907 6.3113 6.4135 0.4305 2.4719 0.7814 1.6453 4.7808 2.8692 0.1275 0.4040 0.8995 2.3346 3.5662 2.6223 2.5733 6.6268 11.4418 8.8108 7.3160 23.8778 62.8383 11.8585 15.6093 18.2504 11.9532 172.1167 80.5402 2.7318 2.2604 323.6604 63.8129 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