Gaussian 09 GINC-KIMIK2131 CBGUSER 000080266 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.09570000000001 0 1 AuxInfo=1/0/N:7,8,3,10,6,9,4,2,5,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3CC3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;s1s2;s4;s3;s4;s5;s6s9;s3;s3;s6;s7;s7;s7;s8;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12120.inp" -scrdir="/scratch/" chk=000080266.chk nprocshared=8 mem=31GB #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 000080266 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 5 22 3 4 5 7 11 12 6 8 9 10 13 14 15 16 17 18 19 10 20 21 1.3628 0.9726 1.4952 1.395 1.395 1.5251 1.0954 1.0974 1.3949 1.4936 1.3949 1.3948 1.0868 1.0955 1.0948 1.0942 1.0934 1.0962 1.0948 1.3948 1.0869 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 4 2 2 2 7 7 11 2 2 6 1 1 2 4 4 10 3 3 3 14 14 15 4 4 4 17 17 18 5 5 10 6 6 9 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 22 4 5 5 7 11 12 11 12 12 6 8 8 2 9 9 10 13 13 14 15 16 15 16 16 17 18 19 18 19 19 10 20 20 9 21 21 109.066 120.2182 119.7898 119.992 112.2155 111.5209 110.189 109.6378 108.9461 103.9912 120.0012 121.0516 118.9472 120.8578 119.1477 119.9945 120.0084 120.9736 119.018 111.1145 110.0791 111.9737 107.8704 107.6658 107.9838 111.5001 111.3829 110.6604 106.4603 109.7695 106.8815 120.0119 120.7945 119.1936 119.9921 120.0046 120.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 2 11 11 11 12 12 12 2 2 8 8 2 2 2 6 6 6 1 1 2 2 4 4 13 13 5 5 20 20 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 5 5 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 2 9 7 11 12 7 11 12 6 8 6 8 1 9 1 9 14 15 16 14 15 16 14 15 16 10 13 10 13 17 18 19 17 18 19 10 20 10 20 9 21 9 21 6 21 6 21 -179.938 0.0174 -90.0073 33.4471 148.4021 89.9653 -146.5803 -31.6254 179.97 0.0106 -0.0025 -179.9618 -0.0106 -179.9656 179.962 0.007 -60.805 179.7629 59.6325 174.6914 55.2593 -64.871 61.4942 -57.9379 -178.0682 -0.0029 179.9679 179.9573 -0.0719 56.0742 174.844 -66.4091 -123.8856 -5.1158 113.6311 -179.9619 0.04 -0.0061 179.9957 0.0038 179.9989 -179.9676 0.0275 0.0007 -179.9944 179.9989 0.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18012 LenC2= 3478 LenP2D= 12561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.35D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00439 0.00849 0.01612 0.01657 0.02016 0.02154 0.02157 0.02157 0.02158 0.02159 0.02162 0.02208 0.04263 0.05535 0.05567 0.05665 0.07225 0.07270 0.09392 0.12834 0.14899 0.15964 0.16000 0.16000 0.16000 0.16005 0.16016 0.16077 0.16259 0.16562 0.20784 0.22287 0.22479 0.24253 0.24962 0.25464 0.27499 0.30172 0.32997 0.33657 0.33873 0.34144 0.34221 0.34250 0.34290 0.34306 0.34385 0.34965 0.35159 0.35305 0.35641 0.41851 0.42840 0.43703 0.46860 0.47075 0.48461 0.51510 0.53862 RFO step: Lambda=-8.49039030D-08. 1 2 3 0.00167114 0.00000154 0.00000000 0.00000110 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 2.67349 1.86899 2.87416 2.69415 2.68493 2.93656 2.08839 2.08705 2.68324 2.87440 2.67152 2.66680 2.07102 2.08605 2.08950 2.08912 2.08961 2.08479 2.09192 2.66574 2.07527 2.07009 1.92511 2.13910 2.08378 2.05990 1.95923 1.92107 1.90698 1.90850 1.89219 1.87368 2.09154 2.10802 2.08360 2.03186 2.11784 2.13349 2.11162 2.08117 2.09040 1.92469 1.93378 1.94247 1.88767 1.88568 1.88782 1.95347 1.93379 1.94775 1.88156 1.86564 1.87798 2.07707 2.10299 2.10312 2.09271 2.09904 2.09142 3.10808 -0.03472 -1.62709 0.50306 2.55642 1.48358 -2.66945 -0.61609 3.11795 -0.03140 0.00687 3.14071 0.01903 -3.12134 3.13110 -0.00927 -1.06672 3.12707 1.02579 3.07918 0.98978 -1.11150 1.04150 -1.04790 3.13401 -0.00073 3.13997 -3.13467 0.00602 0.96250 3.06324 -1.12757 -2.18681 -0.08607 2.00630 -3.13505 0.00473 0.00527 -3.13813 -0.00344 3.14080 3.13906 0.00011 0.00122 3.14018 -3.13857 0.00039 -0.00018 0.00001 0.00003 0.00003 0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -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 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00000 -0.00044 0.00007 0.00008 0.00013 0.00014 -0.00012 0.00006 0.00009 -0.00008 0.00005 0.00006 0.00002 0.00003 0.00004 0.00005 0.00008 0.00005 0.00006 0.00001 -0.00011 0.00006 0.00003 0.00035 0.00014 -0.00021 0.00007 0.00021 -0.00010 -0.00010 -0.00001 -0.00005 0.00005 0.00000 0.00005 -0.00005 0.00001 0.00016 -0.00016 -0.00007 0.00002 0.00005 0.00007 -0.00009 0.00002 0.00001 0.00001 -0.00002 -0.00007 -0.00009 0.00009 0.00010 -0.00009 0.00007 0.00005 -0.00009 0.00004 0.00011 -0.00005 -0.00007 -0.00099 -0.00109 -0.00242 -0.00237 -0.00243 -0.00245 -0.00239 -0.00246 0.00002 0.00001 0.00005 0.00004 -0.00002 0.00009 -0.00004 0.00006 0.00064 0.00064 0.00071 0.00063 0.00064 0.00070 0.00061 0.00061 0.00068 -0.00014 -0.00012 -0.00014 -0.00011 0.00052 0.00054 0.00063 0.00052 0.00053 0.00062 0.00002 -0.00011 -0.00009 -0.00022 0.00012 0.00012 0.00009 0.00010 0.00000 -0.00001 0.00013 0.00012 -0.00012 -0.00006 0.00004 -0.00006 0.00002 0.00000 -0.00006 -0.00002 0.00005 0.00002 0.00004 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 -0.00006 0.00001 0.00001 -0.00001 0.00000 -0.00012 0.00004 0.00002 -0.00006 -0.00003 0.00000 -0.00007 -0.00003 0.00004 0.00008 0.00003 -0.00007 0.00004 -0.00009 0.00005 0.00004 0.00004 -0.00002 -0.00001 -0.00004 0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00004 0.00002 -0.00002 0.00003 0.00001 -0.00009 0.00008 -0.00007 0.00002 0.00005 -0.00013 0.00014 -0.00038 -0.00044 -0.00037 -0.00035 -0.00041 -0.00034 -0.00004 0.00025 -0.00007 0.00022 0.00018 -0.00010 0.00021 -0.00007 0.00019 0.00020 0.00019 0.00023 0.00024 0.00022 0.00012 0.00013 0.00012 0.00019 0.00016 -0.00010 -0.00013 0.00008 0.00012 0.00012 0.00037 0.00041 0.00042 -0.00019 -0.00012 0.00010 0.00017 -0.00016 -0.00011 -0.00013 -0.00008 0.00001 -0.00003 -0.00006 -0.00010 -0.00055 0.00001 0.00012 0.00007 0.00016 -0.00011 0.00000 0.00007 -0.00003 0.00007 0.00011 0.00003 0.00001 0.00001 0.00004 0.00005 0.00006 0.00000 0.00002 -0.00010 0.00004 0.00003 0.00024 0.00018 -0.00019 0.00001 0.00018 -0.00009 -0.00017 -0.00005 0.00000 0.00013 0.00003 -0.00002 -0.00001 -0.00008 0.00020 -0.00012 -0.00004 0.00000 0.00004 0.00003 -0.00007 0.00003 0.00001 0.00002 -0.00002 -0.00005 -0.00009 0.00005 0.00012 -0.00011 0.00010 0.00007 -0.00019 0.00012 0.00005 -0.00003 -0.00002 -0.00112 -0.00095 -0.00280 -0.00280 -0.00280 -0.00280 -0.00280 -0.00280 -0.00002 0.00026 -0.00002 0.00027 0.00016 -0.00001 0.00017 -0.00001 0.00083 0.00084 0.00089 0.00086 0.00087 0.00093 0.00073 0.00074 0.00080 0.00004 0.00003 -0.00024 -0.00025 0.00060 0.00065 0.00075 0.00088 0.00094 0.00103 -0.00017 -0.00023 0.00001 -0.00005 -0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00007 0.00002 2.67293 1.86900 2.87428 2.69421 2.68509 2.93645 2.08839 2.08712 2.68321 2.87447 2.67162 2.66683 2.07104 2.08606 2.08954 2.08917 2.08967 2.08479 2.09194 2.66564 2.07531 2.07012 1.92534 2.13928 2.08359 2.05992 1.95941 1.92097 1.90681 1.90846 1.89219 1.87381 2.09157 2.10801 2.08359 2.03178 2.11805 2.13336 2.11159 2.08116 2.09043 1.92473 1.93371 1.94249 1.88768 1.88570 1.88780 1.95341 1.93370 1.94780 1.88167 1.86553 1.87808 2.07714 2.10280 2.10324 2.09276 2.09901 2.09141 3.10696 -0.03567 -1.62989 0.50026 2.55362 1.48078 -2.67226 -0.61889 3.11792 -0.03114 0.00686 3.14098 0.01920 -3.12135 3.13127 -0.00928 -1.06590 3.12791 1.02668 3.08004 0.99066 -1.11057 1.04223 -1.04715 3.13481 -0.00068 3.14000 -3.13491 0.00578 0.96310 3.06390 -1.12682 -2.18593 -0.08514 2.00733 -3.13522 0.00450 0.00528 -3.13818 -0.00348 3.14081 3.13903 0.00013 0.00123 3.14014 -3.13850 0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000021 0.006133 0.001671 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.081262e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 5 22 3 4 5 7 11 12 6 8 9 10 13 14 15 16 17 18 19 10 20 21 1.4147 0.989 1.5209 1.4257 1.4208 1.554 1.1051 1.1044 1.4199 1.5211 1.4137 1.4112 1.0959 1.1039 1.1057 1.1055 1.1058 1.1032 1.107 1.4106 1.0982 1.0954 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 3 4 2 2 2 7 7 11 2 2 6 1 1 2 4 4 10 3 3 3 14 14 15 4 4 4 17 17 18 5 5 10 6 6 9 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 22 4 5 5 7 11 12 11 12 12 6 8 8 2 9 9 10 13 13 14 15 16 15 16 16 17 18 19 18 19 19 10 20 20 9 21 21 110.3005 122.5614 119.392 118.0238 112.2558 110.0689 109.2621 109.3492 108.4145 107.3539 119.8362 120.7809 119.3814 116.4169 121.3433 122.2397 120.987 119.2421 119.7708 110.2768 110.7976 111.2951 108.1557 108.0414 108.164 111.9256 110.7979 111.5979 107.8053 106.8934 107.6005 119.0075 120.4924 120.5 119.9037 120.2664 119.8298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 22 22 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 2 11 11 11 12 12 12 2 2 8 8 2 2 2 6 6 6 1 1 2 2 4 4 13 13 5 5 20 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 5 5 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 2 9 7 11 12 7 11 12 6 8 6 8 1 9 1 9 14 15 16 14 15 16 14 15 16 10 13 10 13 17 18 19 17 18 19 10 20 10 20 9 21 9 21 6 21 6 178.0797 -1.9893 -93.2255 28.8233 146.4722 85.0028 -152.9484 -35.2995 178.6452 -1.7993 0.3939 179.9494 1.0906 -178.8398 179.3991 -0.5313 -61.1187 179.1677 58.7733 176.4239 56.7103 -63.6841 59.6736 -60.04 179.5656 -0.0416 179.9069 -179.6034 0.3451 55.1473 175.511 -64.6051 -125.2951 -4.9315 114.9524 -179.6253 0.2712 0.3017 -179.8018 -0.1968 179.9547 179.855 0.0066 0.0699 179.919 -179.8266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:7,8,3,10,6,9,4,2,5,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3CC3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;s1s2;s4;s3;s4;s5;s6s9;s3;s3;s6;s7;s7;s7;s8;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.398634 0.000000 2.839760 1.495246 0.000000 3.666936 1.394953 2.506232 0.000000 1.362756 1.395045 2.500915 2.416112 0.000000 4.152421 2.416074 3.787353 1.394872 2.789768 0.000000 3.484060 2.507186 1.525075 3.337890 3.331969 4.561926 0.000000 4.913827 2.515204 2.917959 1.493630 3.792704 2.488647 3.542120 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13222 0.85952 0.94483 0.87996 1.18692 0.99075 1.31177 0.39755 0.19756 0.51933 1.17427 0.81387 0.75078 0.38053 0.91168 0.91452 0.81071 -0.10272 -0.06782 0.19989 1.17417 0.81420 0.71993 0.68630 0.86911 0.95072 0.88950 0.10458 0.18033 0.14098 1.17435 0.81386 0.75888 0.35450 0.92539 0.91142 0.76991 -0.11560 -0.18154 0.20005 1.17435 0.81384 0.77439 0.28549 0.92908 0.82374 0.82414 0.00479 -0.01164 0.19907 1.17432 0.81404 0.74953 0.52630 0.91909 0.93200 0.79382 0.10292 0.20954 0.25488 1.17423 0.81434 0.72849 0.66754 0.90741 0.92957 0.88282 0.20105 0.24737 0.14960 1.17414 0.81426 0.72432 0.72095 0.93224 0.89448 0.92915 0.24142 0.18511 0.23000 1.17427 0.81410 0.74390 0.52571 0.90658 0.93237 0.82416 0.07002 0.19376 0.27883 1.17438 0.81411 0.75587 0.49946 0.93834 0.91962 0.76624 0.14428 -0.03763 0.23651 0.52008 0.26533 0.51547 0.24213 0.52140 0.24072 0.51389 0.24735 0.51627 0.26557 0.51685 0.26884 0.51460 0.25283 0.51560 0.25111 0.51302 0.25263 0.51949 0.26669 0.52106 0.25188 0.49277 0.15017 -0.8116 0.3788 0.1294 0.9049 -57.3834 -51.7425 -63.6278 -4.7536 -1.2325 0.7774 0.2012 5.8421 -6.0432 -4.7536 -1.2325 0.7774 -24.9748 29.6800 -5.0073 -22.6769 2.6308 0.9196 -0.0309 2.1651 0.8842 1.1166 -962.8646 -691.4692 -143.9916 11.2024 -23.0356 -23.5105 -2.0923 -4.3814 -0.7336 -296.1195 -203.0203 -161.9778 -2.2707 -1.5863 0.7702 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:7,8,3,10,6,9,4,2,5,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3CC3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;s1s2;s4;s3;s4;s5;s6s9;s3;s3;s6;s7;s7;s7;s8;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.410138 0.000000 2.797386 1.520938 0.000000 3.711733 1.425682 2.584545 0.000000 1.414749 1.420804 2.540285 2.440221 0.000000 4.213888 2.462318 3.876045 1.419907 2.799770 0.000000 3.373638 2.553106 1.553963 3.461595 3.341973 4.679862 0.000000 4.972464 2.562373 3.023046 1.521066 3.847743 2.539495 3.738541 0.000000 2.465924 2.481990 3.858626 2.845519 1.413706 2.442615 4.602118 4.366238 0.000000 3.740705 2.855896 4.375904 2.463925 2.433641 1.411210 5.150222 3.846446 1.410649 0.000000 3.815202 2.165204 1.105126 2.729687 3.412564 4.125789 2.184969 2.622976 4.615758 4.893259 0.000000 2.440332 2.154358 1.104419 3.414037 2.680010 4.577039 2.172283 3.991590 4.068973 4.840977 1.780208 0.000000 5.309731 3.450969 4.757625 2.176594 3.895706 1.095939 5.509183 2.726654 3.434425 2.174504 4.835355 5.531487 0.000000 2.885817 2.821104 2.195983 3.896652 3.132427 4.903664 1.103890 4.493953 4.332301 5.088147 3.101125 2.509492 5.819690 0.000000 4.129559 3.510444 2.203997 4.409515 4.307916 5.700934 1.105718 4.459064 5.629679 6.216394 2.514207 2.520658 6.496338 1.789374 0.000000 4.110206 2.819137 2.210151 3.294081 3.764237 4.458352 1.105513 3.325688 4.826921 5.109966 2.566282 3.102826 5.133899 1.787913 1.790782 0.000000 5.169479 2.865493 2.925754 2.189170 4.207653 3.312065 3.193659 1.105774 4.899087 4.532294 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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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 3570 NPrTT= 18012 LenC2= 3475 LenP2D= 12475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.98D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -424.562062700384 -424.641110063597 -0.079047363213 -424.795060205127 -0.153950141530 -424.798548273450 -0.003488068322 -424.804647147317 -0.006098873867 -424.804981263035 -0.000334115718 -424.804987072700 -0.000005809665 -424.804989110071 -0.000002037371 -424.804940566070 0.000048544002 -424.804940783482 -0.000000217412 -424.804940776210 0.000000007272 -424.804940895240 -0.000000119030 -424.804940898934 -0.000000003694 -424.804940898999 -0.000000000065 -424.804940899013 -0.000000000014 -424.804940899028 -0.000000000014 -424.804940899 16 4.232905961562e+02 -2.031842482883e+03 6.623397063660e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31107449. IVT= 66458 IEndB= 66458 NGot= 4160749568 MDV= 4130647986 LenX= 4130647986 LenY= 4130632169 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.19302269e-01 1.49020121e-01 5.09205049e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.029854507 0.017726270 -0.005217151 0.018658858 0.003489646 -0.008452976 0.007229868 0.005907869 -0.009721154 -0.005393996 -0.011184715 0.002963852 -0.019521818 -0.014558577 0.004227130 -0.012233932 -0.004768262 0.002530703 0.006534184 0.001973259 0.004766010 -0.000441923 -0.009204988 0.000261671 -0.013616119 0.001430633 0.002745073 -0.009465213 0.001123614 0.001362004 -0.000008005 -0.007827407 -0.001454794 -0.000094881 0.007015004 -0.000328121 -0.000890032 -0.006224301 0.000298081 -0.001624227 0.004752088 0.002794778 0.007728045 0.000206515 0.000278887 -0.001398930 -0.005867716 0.004009655 0.008622258 -0.000796594 0.001187700 -0.004244178 -0.003092888 0.000600153 0.006781645 -0.002229382 -0.005235593 -0.003626321 0.008034535 0.000539068 -0.006497339 0.000423972 0.001114276 -0.006352451 0.013671426 0.000730746 0.029854507 0.007853476 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -424.813855807549 -424.813868076581 -0.000012269033 -424.813868071192 0.000000005390 -424.813868098777 -0.000000027585 -424.813868107088 -0.000000008311 -424.813868107664 -0.000000000576 -424.813868107682 -0.000000000018 -424.813868107696 -0.000000000014 -424.813868108 8 4.225739577861e+02 -2.014289794629e+03 6.540429363366e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31105774. IVT= 66458 IEndB= 66458 NGot= 4160749568 MDV= 4130647986 LenX= 4130647986 LenY= 4130632169 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= 7750 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 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 -18.787718 -9.958727 -9.909781 -9.902773 -9.902043 -9.901712 -9.891826 -9.887817 -9.887646 -9.875557 -0.963691 -0.773222 -0.707004 -0.686177 -0.645905 -0.615789 -0.560406 -0.548160 -0.511044 -0.467641 -0.430439 -0.426967 -0.385536 -0.374217 -0.367308 -0.363547 -0.348963 -0.344369 -0.326160 -0.315466 -0.310721 -0.308777 -0.282585 -0.277171 -0.275359 -0.207819 -0.188776 -0.030391 -0.017795 0.034879 0.085455 0.096685 0.103311 0.123555 0.129606 0.138543 0.146924 0.150117 0.159267 0.167304 0.173770 0.181599 0.187016 0.195761 0.203449 0.219628 0.240392 0.252197 0.256256 0.270060 0.277059 0.292510 0.305398 0.311377 0.325505 0.339186 0.350703 0.362319 0.371068 0.376738 0.383278 0.396815 0.413229 0.417092 0.428409 0.433752 0.442492 0.457246 0.487236 0.491326 0.505645 0.547383 0.560707 0.570529 0.618670 0.629681 0.662524 0.717438 0.726612 0.734219 0.757250 0.788192 0.866336 0.895762 0.927015 0.942920 0.954317 1.008871 1.017806 1.052107 1.064725 1.102358 1.115234 1.124987 1.127384 1.150713 1.170497 1.191995 1.203201 1.248467 1.302188 1.438703 1.445334 1.730240 22.303053 22.554227 22.591035 22.600044 22.634346 22.670328 22.678289 22.708010 22.802741 41.526224 29.117050 15.956039 15.955974 15.954444 15.954895 15.955899 15.954994 15.955863 15.957471 15.957750 2.574356 1.525810 1.460431 1.569422 1.590331 1.479601 1.453127 1.598423 1.443188 1.542063 1.234175 1.267601 1.129264 1.186184 1.069636 1.103160 1.271338 1.354664 1.231748 1.525851 1.364405 1.584954 1.190815 1.413988 1.586494 1.204080 1.611494 1.418504 1.600715 1.470589 1.263265 1.495942 1.285578 1.076267 1.225163 1.170358 1.016407 1.430485 1.053740 1.282120 1.017594 1.198382 1.221923 1.404392 1.469946 1.124701 0.999740 1.314866 1.372384 1.125772 1.352570 1.197469 1.264852 1.509294 1.533140 1.578431 2.063775 1.495099 1.617806 1.643205 1.981636 2.311262 1.889529 2.117600 1.769784 2.059837 1.898795 2.456224 1.720871 1.741848 1.879685 2.259877 2.272594 1.767284 2.241405 3.292087 2.164583 2.466220 2.485888 2.486025 2.575106 2.339772 3.106982 3.090460 2.988128 2.993893 3.002412 2.961064 2.914862 2.657106 2.739175 2.601813 2.565989 2.680311 2.712981 2.701848 2.692108 2.953130 2.734321 2.659488 2.665584 2.865398 2.805396 5.081761 57.410480 57.408479 57.410796 57.404647 57.396869 57.386685 57.390039 57.394681 57.385551 105.845410 4.225739577861D+02 PT555.300S 2017-06-12T00:49:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O C C C C C C C C C H H H H H H H H H H H H -0.420405 0.214302 -0.529832 0.388762 0.182743 -0.476448 -0.702423 -0.846057 -0.463695 -0.211187 0.214584 0.242397 0.237888 0.238756 0.218152 0.214318 0.232578 0.233288 0.234351 0.213816 0.227056 0.357055 0.00000 -9.90171 -9.89183 -9.88782 -9.88765 -9.87556 -0.96369 -0.77322 -0.70700 -0.68618 -0.64590 -0.61579 -0.56041 -0.54816 -0.51104 -0.46764 -0.43044 -0.42697 -0.38554 -0.37422 -0.36731 -0.36355 -0.34896 -0.34437 -0.32616 -0.31547 -0.31072 -0.30878 -0.28259 -0.27717 -0.27536 -0.20782 -0.18878 -0.03039 -0.01779 0.03488 0.08545 0.09668 0.10331 0.12355 0.12961 0.13854 0.14692 0.15012 0.15927 0.16730 0.17377 0.18160 0.18702 0.19576 0.20345 0.21963 0.24039 0.25220 0.25626 0.27006 0.27706 0.29251 0.30540 0.31138 0.32550 0.33919 0.35070 0.36232 0.37107 0.37674 0.38328 0.39682 0.41323 0.41709 0.42841 0.43375 0.44249 0.45725 0.48724 0.49133 0.50565 0.54738 0.56071 0.57053 0.61867 0.62968 0.66252 0.71744 0.72661 0.73422 0.75725 0.78819 0.86634 0.89576 0.92702 0.94292 0.95432 1.00887 1.01781 1.05211 1.06473 1.10236 1.11523 1.12499 1.12738 1.15071 1.17050 1.19200 1.20320 1.24847 1.30219 1.43870 1.44533 1.73024 22.30305 22.55423 22.59104 22.60004 22.63435 22.67033 22.67829 22.70801 22.80274 41.52622 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 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 -18.78772 -9.95873 -9.90978 -9.90277 -9.90204 -9.90171 -9.89183 -9.88782 -9.88765 -9.87556 -0.96369 -0.77322 -0.70700 -0.68618 -0.64590 -0.61579 -0.56041 -0.54816 -0.51104 -0.46764 -0.43044 -0.42697 -0.38554 -0.37422 -0.36731 -0.36355 -0.34896 -0.34437 -0.32616 -0.31547 -0.31072 -0.30878 -0.28259 -0.27717 -0.27536 -0.20782 -0.18878 -0.03039 -0.01779 0.03488 0.08545 0.09668 0.10331 0.12355 0.12961 0.13854 0.14692 0.15012 0.15927 0.16730 0.17377 0.18160 0.18702 0.19576 0.20345 0.21963 0.24039 0.25220 0.25626 0.27006 0.27706 0.29251 0.30540 0.31138 0.32550 0.33919 0.35070 0.36232 0.37107 0.37674 0.38328 0.39682 0.41323 0.41709 0.42841 0.43375 0.44249 0.45725 0.48724 0.49133 0.50565 0.54738 0.56071 0.57053 0.61867 0.62968 0.66252 0.71744 0.72661 0.73422 0.75725 0.78819 0.86634 0.89576 0.92702 0.94292 0.95432 1.00887 1.01781 1.05211 1.06473 1.10236 1.11523 1.12499 1.12738 1.15071 1.17050 1.19200 1.20320 1.24847 1.30219 1.43870 1.44533 1.73024 22.30305 22.55423 22.59104 22.60004 22.63435 22.67033 22.67829 22.70801 22.80274 41.52622 0.58057 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12676 0.02340 -0.00311 -0.02162 -0.01712 0.00818 0.01016 -0.00344 0.01299 0.00994 -0.02022 -0.00059 -0.00963 0.00964 0.00736 -0.00010 -0.01477 -0.01654 0.00779 -0.02530 -0.02081 -0.01739 0.00099 -0.00291 -0.01693 0.00082 -0.00101 0.00160 -0.00026 0.05186 -0.01009 0.00491 0.01843 -0.00837 -0.00948 -0.00289 -0.00355 0.01256 -0.01157 -0.02336 -0.00097 -0.01103 -0.00316 -0.01077 0.01171 0.00269 -0.00051 0.01392 -0.00463 -0.00308 0.00920 -0.00458 -0.00080 0.00792 -0.00095 0.00566 -0.01199 0.00187 -0.00156 0.00401 0.00273 0.00081 -0.00156 -0.00877 -0.00737 -0.00749 -0.01210 0.00417 -0.00584 -0.00743 -0.00208 -0.01189 0.00521 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13231 0.85945 0.94693 0.90182 1.16645 0.97300 1.31400 0.41058 0.21078 0.53345 1.17436 0.81391 0.75013 0.42747 0.89944 0.89940 0.79550 -0.10662 -0.07588 0.20604 1.17424 0.81423 0.71929 0.69868 0.85178 0.94555 0.88165 0.10349 0.17658 0.14089 1.17443 0.81393 0.75608 0.40977 0.90988 0.89613 0.76206 -0.11994 -0.16684 0.20474 1.17446 0.81387 0.77182 0.35332 0.90871 0.80053 0.81715 -0.00216 -0.00740 0.20774 1.17437 0.81408 0.74949 0.53951 0.90541 0.92542 0.78843 0.10025 0.19449 0.25921 1.17427 0.81436 0.72686 0.68202 0.89966 0.92492 0.87066 0.20086 0.24721 0.15240 1.17419 0.81429 0.72257 0.73504 0.92449 0.88374 0.92182 0.24494 0.18589 0.23159 1.17432 0.81415 0.74349 0.53627 0.89492 0.92657 0.81645 0.06840 0.17030 0.27652 1.17441 0.81415 0.75534 0.51525 0.93121 0.90903 0.76449 0.13831 -0.03778 0.24098 0.51621 0.27554 0.51116 0.25088 0.51694 0.25346 0.51011 0.24891 0.51173 0.27426 0.51170 0.27756 0.50934 0.25920 0.51229 0.25873 0.50823 0.25862 0.51359 0.27179 0.51626 0.26055 0.48536 0.16121 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 O C C C C C C C C C H H H H H H H H H H H H -0.448757 0.216257 -0.506369 0.359769 0.161956 -0.450677 -0.693214 -0.838552 -0.421376 -0.205395 0.208244 0.237960 0.229604 0.240983 0.214006 0.210740 0.231451 0.228973 0.233154 0.214618 0.223190 0.353435 0.00000 -3.15114638e-01 1.52707702e-01 5.04694823e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8009 0.3881 0.1283 0.8992 -57.3840 -50.9990 -64.2098 -4.5086 -1.3540 0.7608 0.1469 6.5319 -6.6788 -4.5086 -1.3540 0.7608 -24.9318 33.3729 -5.1465 -20.9718 2.3113 1.6254 0.1935 2.8620 0.1321 0.9894 -992.2317 -702.7948 -149.6712 -1.8231 -22.0810 -30.4174 -9.9823 -2.7034 -8.8586 -305.8847 -210.7292 -167.9992 -4.4280 -2.2627 -3.6752 0 -424.8138681 5.431E-9 4.501E-5 0.1092485,4.8562965,-4.965545,-3.3520082,-1.0066787,0.5656525 C01 [X(C9H12O1)] -0.3151146 0.1527077 0.0504695 @ -0.000073227 -0.000175261 0.000020784 0.000022341 -0.000038782 -0.000028939 0.000068074 0.000027780 0.000019223 -0.000060831 -0.000004515 -0.000007567 0.000084068 0.000238690 0.000014169 0.000009987 -0.000009434 -0.000000569 -0.000015185 0.000000200 -0.000028653 -0.000017616 -0.000028029 -0.000001115 -0.000068077 -0.000073497 0.000011749 0.000037724 0.000039939 -0.000007602 -0.000011987 -0.000024170 0.000011694 -0.000012893 0.000015444 0.000004678 0.000001448 -0.000009221 -0.000007832 -0.000004797 0.000001042 0.000013520 0.000010545 -0.000001981 -0.000003951 -0.000000756 -0.000018725 0.000010373 0.000020330 0.000005663 -0.000007352 -0.000016228 0.000006103 -0.000012266 0.000019339 0.000011380 -0.000013184 0.000014779 0.000022811 0.000004891 -0.000008727 -0.000000431 0.000000967 0.000001688 0.000014996 0.000006982 124.09570000000001 AuxInfo=1/0/N:7,8,3,10,6,9,4,2,5,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3CC3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;s1s2;s4;s3;s4;s5;s6s9;s3;s3;s6;s7;s7;s7;s8;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000080266 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:7,8,3,10,6,9,4,2,5,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3CC3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;s1s2;s4;s3;s4;s5;s6s9;s3;s3;s6;s7;s7;s7;s8;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12938.inp" -scrdir="/scratch/" chk=000080266-Freq.chk nprocshared=8 mem=31GB #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 000080266 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000053 0.004740 0.001254 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.933154e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 512.8590604387 124 288 124 37 37 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:7,8,3,10,6,9,4,2,5,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3CC3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;s1s2;s4;s3;s4;s5;s6s9;s3;s3;s6;s7;s7;s7;s8;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.410138 0.000000 2.797386 1.520938 0.000000 3.711733 1.425682 2.584545 0.000000 1.414749 1.420804 2.540285 2.440220 0.000000 4.213887 2.462317 3.876045 1.419906 2.799769 0.000000 3.373638 2.553106 1.553963 3.461595 3.341973 4.679862 0.000000 4.972463 2.562372 3.023046 1.521066 3.847742 2.539495 3.738542 0.000000 2.465924 2.481990 3.858626 2.845519 1.413706 2.442614 4.602118 4.366238 0.000000 3.740704 2.855896 4.375904 2.463925 2.433641 1.411210 5.150222 3.846446 1.410648 0.000000 3.815202 2.165204 1.105126 2.729687 3.412563 4.125788 2.184969 2.622976 4.615757 4.893259 0.000000 2.440332 2.154358 1.104419 3.414038 2.680010 4.577038 2.172283 3.991590 4.068973 4.840978 1.780209 0.000000 5.309730 3.450969 4.757625 2.176594 3.895706 1.095940 5.509183 2.726653 3.434425 2.174505 4.835355 5.531487 0.000000 2.885817 2.821104 2.195983 3.896653 3.132427 4.903663 1.103890 4.493953 4.332301 5.088148 3.101126 2.509492 5.819690 0.000000 4.129559 3.510444 2.203997 4.409515 4.307916 5.700933 1.105718 4.459064 5.629679 6.216394 2.514208 2.520658 6.496338 1.789374 0.000000 4.110206 2.819137 2.210150 3.294081 3.764237 4.458351 1.105513 3.325688 4.826921 5.109966 2.566282 3.102826 5.133899 1.787914 1.790781 0.000000 5.169480 2.865492 2.925755 2.189170 4.207653 3.312065 3.193660 1.105774 4.899087 4.532295 2.519898 3.996911 3.547345 4.037453 3.811887 2.560863 0.000000 5.854409 3.473446 4.109946 2.173111 4.612557 2.619343 4.741773 1.103222 4.852953 4.028948 3.715259 5.073277 2.340018 5.446856 5.477823 4.192371 1.784906 0.000000 5.235919 2.923020 3.071903 2.186017 4.242432 3.249041 4.045911 1.106995 4.887525 4.480033 2.353126 3.872723 3.449663 4.914512 4.582379 3.841342 1.777525 1.783564 0.000000 2.719508 3.472893 4.726507 3.943674 2.186352 3.441546 5.384962 5.464422 1.098185 2.183677 5.562145 4.766394 4.346265 4.941387 6.377441 5.690675 5.977685 5.930273 5.965616 0.000000 4.634353 3.951335 5.471287 3.455410 3.428831 2.179413 6.207382 4.718306 2.174225 1.095444 5.970897 5.914180 2.507510 6.091575 7.285077 6.116160 5.439056 4.704898 5.366532 2.512924 0.000000 0.989026 3.248222 3.783537 4.424039 1.987610 4.670601 4.292927 5.787217 2.509167 3.909267 4.789712 3.385182 5.751614 3.675284 5.039591 4.991752 6.044030 6.595351 6.086880 2.336628 4.631170 0.000000 C9H12O 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 0 124.09570000000001 AuxInfo=1/0/N:7,8,3,10,6,9,4,2,5,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22OC3CC3C3C3CCC3C3HHHHHHHHHHHH/rB:;s2;s2;s1s2;s4;s3;s4;s5;s6s9;s3;s3;s6;s7;s7;s7;s8;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.5985704 1.3779796 0.7966823 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= 3570 NPrTT= 18012 LenC2= 3475 LenP2D= 12475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.98D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 124 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -424.590110574122 -424.660171802347 -0.070061228225 -424.803711336775 -0.143539534427 -424.808235805031 -0.004524468256 -424.813422265098 -0.005186460068 -424.813871837593 -0.000449572495 -424.813882651201 -0.000010813608 -424.813885019779 -0.000002368578 -424.813886032638 -0.000001012858 -424.813886262920 -0.000000230282 -424.813886243500 0.000000019420 -424.813886316767 -0.000000073268 -424.813886319689 -0.000000002921 -424.813886319873 -0.000000000185 -424.813886319906 -0.000000000033 -424.813886319902 0.000000000004 -424.813886320 16 4.225738712726e+02 -2.014289779184e+03 6.540429611532e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31105982. IVT= 66666 IEndB= 66666 NGot= 4160749568 MDV= 4130647778 LenX= 4130647778 LenY= 4130631961 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749220 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31105550. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.67D-15 1.45D-09 XBig12= 2.13D+02 8.22D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.67D-15 1.45D-09 XBig12= 4.71D+01 1.18D+00. 66 vectors produced by pass 2 Test12= 4.67D-15 1.45D-09 XBig12= 1.70D-01 5.16D-02. 66 vectors produced by pass 3 Test12= 4.67D-15 1.45D-09 XBig12= 4.50D-05 9.08D-04. 34 vectors produced by pass 4 Test12= 4.67D-15 1.45D-09 XBig12= 3.78D-09 5.32D-06. 3 vectors produced by pass 5 Test12= 4.67D-15 1.45D-09 XBig12= 2.27D-13 4.44D-08. 2 vectors produced by pass 6 Test12= 4.67D-15 1.45D-09 XBig12= 2.30D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 303 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.118 -1.103 116.371 6.618 -0.278 58.098 215.382 4.436 223.269 21.778 1.529 90.540 (Enter /mnt/data/applications/G09/g09/l716.exe) PT468.100S 2017-06-12T00:50:40.000+02:00 -18.78772 -9.95873 -9.90978 -9.90278 -9.90204 -9.90171 -9.89183 -9.88782 -9.88765 -9.87556 -0.96369 -0.77323 -0.70701 -0.68618 -0.64590 -0.61579 -0.56041 -0.54816 -0.51104 -0.46764 -0.43044 -0.42697 -0.38554 -0.37422 -0.36731 -0.36355 -0.34896 -0.34437 -0.32616 -0.31547 -0.31072 -0.30878 -0.28258 -0.27717 -0.27536 -0.20782 -0.18878 -0.03039 -0.01779 0.03488 0.08545 0.09669 0.10331 0.12356 0.12961 0.13854 0.14693 0.15012 0.15927 0.16731 0.17377 0.18160 0.18702 0.19576 0.20345 0.21964 0.24041 0.25220 0.25626 0.27007 0.27707 0.29253 0.30540 0.31138 0.32551 0.33919 0.35069 0.36231 0.37108 0.37675 0.38328 0.39681 0.41324 0.41707 0.42840 0.43376 0.44250 0.45724 0.48723 0.49131 0.50566 0.54737 0.56071 0.57051 0.61867 0.62968 0.66251 0.71743 0.72662 0.73422 0.75728 0.78817 0.86633 0.89576 0.92702 0.94293 0.95432 1.00886 1.01781 1.05211 1.06472 1.10236 1.11524 1.12500 1.12739 1.15073 1.17051 1.19200 1.20321 1.24847 1.30219 1.43871 1.44533 1.73024 22.30305 22.55423 22.59104 22.60004 22.63435 22.67032 22.67829 22.70801 22.80274 41.52622 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 O C C C C C C C C C H H H H H H H H H H H H -0.448768 0.216159 -0.506395 0.359784 0.162047 -0.450555 -0.693220 -0.838496 -0.421526 -0.205421 0.208256 0.237982 0.229568 0.240992 0.214011 0.210751 0.231445 0.228963 0.233143 0.214657 0.223191 0.353430 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.095337 0.216159 -0.060156 0.359784 0.162047 -0.220987 -0.027465 -0.144944 -0.206870 0.017770 0.00000 3.03279609e-01 -1.75890643e-01 4.78049551e-02 1.19117912e+02 -1.10253070e+00 1.16371077e+02 6.61825163e+00 -2.78056449e-01 5.80975158e+01 -8.5524 -0.0007 0.0004 0.0005 4.6861 15.7430 58.9267 104.4701 136.3979 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.6200 104.4579 136.3919 184.8806 212.3216 226.9034 302.1286 330.5986 346.8029 364.5699 465.9281 482.7878 530.8179 543.4421 567.9938 647.3477 735.1982 772.2857 777.1627 790.6460 859.9026 912.6837 952.0528 968.0945 1000.9621 1037.4575 1062.9238 1073.7346 1095.2498 1157.1005 1176.6041 1211.2038 1243.7303 1262.5058 1281.3389 1320.0940 1381.6755 1386.7097 1399.3934 1446.8557 1464.7504 1469.3696 1472.6370 1478.2929 1489.2067 1494.2591 1594.0551 1618.9022 2973.9133 2979.3142 3006.7944 3050.1326 3057.0344 3074.9744 3083.8650 3091.9006 3110.1995 3127.3206 3155.7451 3583.6459 2.6018 3.6422 1.0364 3.1625 1.0847 3.3686 3.1884 2.1848 1.3275 2.4719 3.2717 4.0716 5.7958 3.5174 3.6554 4.0308 1.8555 1.9884 1.2934 3.9111 1.3516 2.5132 1.3132 2.4682 1.5733 1.5584 2.0389 1.6913 1.6586 1.4153 1.3166 2.1867 1.6347 2.4693 1.3869 1.4560 1.2008 3.7576 1.3937 2.1362 1.1705 1.0820 1.1420 1.2658 1.1259 1.6579 6.5374 6.7425 1.0379 1.0350 1.0603 1.0966 1.1006 1.0999 1.0986 1.1012 1.0881 1.0895 1.0990 1.0659 0.0053 0.0234 0.0114 0.0637 0.0288 0.1022 0.1715 0.1407 0.0941 0.1936 0.4185 0.5591 0.9622 0.6120 0.6948 0.9952 0.5909 0.6987 0.4603 1.4405 0.5888 1.2334 0.7013 1.3629 0.9287 0.9883 1.3572 1.1489 1.1722 1.1165 1.0739 1.8901 1.4899 2.3189 1.3416 1.4950 1.3506 4.2573 1.6080 2.6348 1.4796 1.3763 1.4591 1.6298 1.4711 2.1810 9.7872 10.4115 5.4085 5.4127 5.6477 6.0111 6.0603 6.1275 6.1560 6.2025 6.2013 6.2778 6.4485 8.0654 0.0866 0.4681 0.6295 6.2651 0.2340 0.5276 11.2532 3.7471 112.7396 15.0961 0.6368 5.2785 1.2152 1.6460 0.0697 1.0492 40.6064 40.8956 6.0282 4.8688 0.0156 49.5610 0.6578 8.6250 8.1966 9.9089 14.5055 59.9977 36.3418 47.9180 8.1482 8.8048 39.8764 35.6587 3.3010 0.5542 11.9043 11.9745 5.5876 18.5668 29.7905 14.5054 1.7668 13.3068 12.8290 15.7366 35.1924 11.6353 28.7106 43.0540 31.0944 19.8908 3.4341 59.1768 22.6981 33.1855 11.8169 18.9848 27.1110 26.0854 8 6 6 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