Gaussian 09 GINC-KIMIK2027 CBGUSER 000249875 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 114.081 0 1 AuxInfo=1/0/N:8,9,5,3,6,4,7,2,1/CRV:2.3,7.3/rA:22ONCCCCC3CC3HHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s5;s7;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32433.inp" -scrdir="/scratch/" chk=000249875.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249875 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 0 2 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 (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 4 5 5 5 6 6 7 8 8 8 9 9 6 7 3 4 5 6 10 11 7 12 13 8 14 15 16 17 9 18 19 20 21 22 1.4503 1.3851 1.4974 1.4972 1.5025 1.5288 1.1111 1.1114 1.509 1.1183 1.1162 1.5282 1.1117 1.114 1.1057 1.104 1.337 1.0996 1.095 1.0956 1.0789 1.0739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 4 2 2 2 6 6 10 2 2 2 7 7 12 2 2 2 8 8 14 1 1 1 3 3 16 1 1 4 5 5 5 18 18 19 7 7 21 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 7 4 5 5 6 10 11 10 11 11 7 12 13 12 13 13 8 14 15 14 15 15 3 16 17 16 17 17 4 9 9 18 19 20 19 20 20 21 22 22 116.7142 110.3823 110.5706 111.1793 106.6414 113.7353 108.7414 110.4013 109.9994 107.3038 114.3361 106.1288 112.9815 108.6709 107.8237 106.5454 110.4343 113.0068 107.2933 110.145 109.0062 106.7811 110.8385 107.4421 101.8517 112.2144 113.1293 110.7515 120.1559 115.388 124.2396 110.9639 112.3563 110.8908 107.2539 107.5447 107.6126 122.3832 123.9475 113.6686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 7 7 7 6 6 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 10 10 10 11 11 11 2 2 12 12 13 13 2 2 2 14 14 14 15 15 15 1 1 4 4 1 1 1 1 1 2 2 2 2 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 5 5 5 5 5 5 5 5 5 7 7 7 7 6 6 6 7 7 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 3 16 17 4 9 6 10 11 6 10 11 7 12 13 7 12 13 8 14 15 8 14 15 1 16 17 1 16 17 1 16 17 1 9 1 9 1 9 18 19 20 18 19 20 18 19 20 21 22 21 22 47.2039 -75.7267 167.8234 -27.9699 157.1517 61.8055 -60.1243 -179.6162 -174.7518 63.3184 -56.1735 -43.1733 -162.9445 80.6552 -166.2621 73.9667 -42.4336 169.2483 -66.8696 50.5636 -67.771 56.1111 173.5442 -64.06 56.0645 -177.7349 59.9538 -179.9218 -53.7212 178.1877 -61.6878 64.5128 25.6763 -159.9221 144.0133 -41.5851 -100.8741 73.5274 -45.7372 74.3306 -165.194 -171.2539 -51.1861 69.2892 71.8986 -168.0336 -47.5583 -4.4145 175.2591 -179.057 0.6166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 132 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= 3240 NPrTT= 16159 LenC2= 3156 LenP2D= 11370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.69D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00400 0.00459 0.00651 0.00844 0.01701 0.02163 0.02856 0.02951 0.03667 0.04223 0.04618 0.05310 0.05408 0.05492 0.05647 0.05709 0.06266 0.06627 0.08550 0.09000 0.09371 0.09800 0.09947 0.12006 0.12483 0.12928 0.15061 0.15450 0.15989 0.16014 0.16037 0.16089 0.17108 0.19675 0.22781 0.24374 0.24888 0.28782 0.29551 0.30855 0.31236 0.31667 0.31843 0.32218 0.32249 0.32322 0.32461 0.32473 0.33083 0.33324 0.33550 0.34049 0.34213 0.34496 0.36357 0.37218 0.37861 0.42952 0.59137 RFO step: Lambda=-1.34181495D-07. 1 2 3 0.00122654 0.00000114 0.00000000 0.00000570 0.00000564 0.00000564 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.80392 2.67591 2.80425 2.81491 2.80827 2.89259 2.11834 2.09071 2.87667 2.08063 2.12486 2.90867 2.12082 2.09202 2.09240 2.08259 2.56106 2.08637 2.08746 2.08858 2.06650 2.06583 1.99183 1.90545 1.95171 1.96233 1.90708 1.95382 1.90381 1.91177 1.90311 1.88357 1.96254 1.91363 1.92172 1.89301 1.89075 1.88010 1.97584 1.94059 1.86719 1.91217 1.89935 1.86442 1.94792 1.89550 1.82929 1.91731 1.95013 1.92145 2.03089 2.07320 2.17364 1.92254 1.96136 1.92060 1.89007 1.89442 1.87297 2.10849 2.10830 2.06604 0.85289 -1.26330 2.96668 -0.73962 2.50893 1.06705 -1.05384 -3.13717 -3.03339 1.12891 -0.95441 -0.94328 -3.05070 1.16691 -3.11984 1.05593 -1.00965 2.96615 -1.15564 0.87403 -1.16615 0.99525 3.02492 -1.02476 1.07871 -3.06667 1.12137 -3.05834 -0.92054 -3.10417 -1.00070 1.13710 0.79128 -2.46415 2.91051 -0.34492 -1.33659 1.69117 -0.92230 1.18679 -3.01033 -3.09919 -0.99009 1.09598 1.15133 -3.02276 -0.93669 -0.05205 3.06038 -3.07725 0.03517 0.00007 0.00012 -0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00001 0.00005 -0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00006 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00007 0.00008 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00015 -0.00008 -0.00005 0.00008 -0.00005 0.00002 -0.00004 0.00019 -0.00007 0.00003 0.00003 0.00009 -0.00005 0.00002 -0.00003 0.00004 0.00004 0.00002 0.00002 0.00007 0.00008 0.00003 0.00011 -0.00004 -0.00022 -0.00016 0.00003 -0.00009 -0.00003 0.00015 0.00011 0.00007 -0.00001 0.00001 -0.00030 0.00009 0.00014 0.00013 -0.00016 0.00003 -0.00001 -0.00007 0.00008 -0.00010 0.00009 -0.00001 -0.00017 0.00021 -0.00002 0.00035 -0.00006 -0.00033 -0.00008 0.00002 -0.00006 0.00015 0.00001 -0.00004 -0.00003 -0.00017 0.00020 -0.00018 0.00003 0.00001 0.00115 0.00156 0.00044 0.00057 0.00048 0.00021 0.00034 0.00024 0.00061 0.00095 0.00078 0.00073 0.00107 0.00090 0.00016 0.00012 0.00014 0.00011 0.00007 0.00009 -0.00063 -0.00069 -0.00069 -0.00072 -0.00078 -0.00078 -0.00052 -0.00058 -0.00058 -0.00143 -0.00184 -0.00161 -0.00201 -0.00155 -0.00196 0.00094 0.00110 0.00102 0.00106 0.00122 0.00114 0.00102 0.00117 0.00109 0.00026 0.00033 0.00065 0.00072 0.00020 0.00024 0.00008 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00014 0.00005 -0.00011 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00006 0.00001 -0.00009 -0.00006 -0.00023 0.00009 -0.00003 0.00014 0.00006 0.00006 -0.00006 -0.00001 0.00001 -0.00005 0.00027 -0.00006 0.00000 0.00021 -0.00046 0.00002 -0.00008 0.00013 -0.00017 0.00003 0.00003 0.00006 -0.00008 0.00000 -0.00011 -0.00003 0.00016 0.00006 0.00012 -0.00006 0.00004 -0.00001 0.00002 -0.00010 0.00014 -0.00010 0.00007 -0.00003 -0.00028 0.00033 0.00049 0.00057 0.00056 0.00005 -0.00097 -0.00025 -0.00032 -0.00025 -0.00002 -0.00009 -0.00001 0.00078 0.00037 0.00038 0.00065 0.00024 0.00024 0.00085 0.00093 0.00097 0.00105 0.00113 0.00117 -0.00047 -0.00054 -0.00038 -0.00037 -0.00044 -0.00028 -0.00044 -0.00051 -0.00035 -0.00062 0.00046 -0.00037 0.00071 -0.00047 0.00061 0.00103 0.00120 0.00123 0.00089 0.00106 0.00109 0.00079 0.00096 0.00099 0.00030 0.00097 -0.00081 -0.00014 0.00020 0.00039 0.00000 -0.00004 0.00006 -0.00004 0.00005 -0.00006 0.00033 -0.00002 -0.00008 0.00003 0.00011 -0.00007 0.00001 -0.00001 0.00002 0.00003 -0.00004 0.00003 -0.00002 0.00002 -0.00016 0.00021 -0.00007 -0.00008 -0.00010 0.00009 -0.00015 -0.00004 0.00015 0.00005 0.00036 -0.00008 0.00001 -0.00009 -0.00038 0.00017 0.00006 -0.00003 -0.00014 0.00001 -0.00003 0.00013 -0.00016 0.00009 -0.00012 -0.00020 0.00036 0.00005 0.00049 -0.00013 -0.00030 -0.00009 0.00004 -0.00016 0.00029 -0.00009 0.00002 -0.00006 -0.00045 0.00052 0.00030 0.00060 0.00057 0.00120 0.00058 0.00019 0.00025 0.00023 0.00019 0.00025 0.00023 0.00138 0.00131 0.00115 0.00138 0.00131 0.00115 0.00100 0.00104 0.00110 0.00116 0.00120 0.00127 -0.00110 -0.00124 -0.00108 -0.00109 -0.00122 -0.00106 -0.00096 -0.00109 -0.00093 -0.00204 -0.00137 -0.00197 -0.00130 -0.00202 -0.00135 0.00197 0.00230 0.00224 0.00195 0.00228 0.00222 0.00180 0.00213 0.00208 0.00056 0.00130 -0.00016 0.00058 2.80412 2.67630 2.80425 2.81487 2.80833 2.89255 2.11839 2.09064 2.87700 2.08061 2.12477 2.90870 2.12093 2.09195 2.09241 2.08258 2.56108 2.08640 2.08742 2.08861 2.06648 2.06585 1.99166 1.90566 1.95164 1.96225 1.90698 1.95391 1.90366 1.91173 1.90326 1.88362 1.96290 1.91355 1.92172 1.89292 1.89038 1.88027 1.97590 1.94056 1.86705 1.91218 1.89931 1.86456 1.94776 1.89559 1.82917 1.91710 1.95049 1.92150 2.03139 2.07307 2.17333 1.92244 1.96139 1.92044 1.89036 1.89433 1.87299 2.10843 2.10785 2.06657 0.85319 -1.26270 2.96725 -0.73842 2.50952 1.06724 -1.05358 -3.13693 -3.03320 1.12916 -0.95419 -0.94190 -3.04938 1.16806 -3.11846 1.05724 -1.00850 2.96715 -1.15459 0.87514 -1.16499 0.99645 3.02618 -1.02587 1.07747 -3.06775 1.12029 -3.05956 -0.92160 -3.10513 -1.00179 1.13618 0.78924 -2.46552 2.90854 -0.34622 -1.33861 1.68982 -0.92033 1.18909 -3.00809 -3.09724 -0.98781 1.09820 1.15313 -3.02062 -0.93462 -0.05149 3.06168 -3.07741 0.03575 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000022 0.005997 0.001226 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.953116e-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 4 5 5 5 6 6 7 8 8 8 9 9 6 7 3 4 5 6 10 11 7 12 13 8 14 15 16 17 9 18 19 20 21 22 1.4838 1.416 1.4839 1.4896 1.4861 1.5307 1.121 1.1064 1.5223 1.101 1.1244 1.5392 1.1223 1.107 1.1073 1.1021 1.3553 1.1041 1.1046 1.1052 1.0935 1.0932 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 3 3 4 2 2 2 6 6 10 2 2 2 7 7 12 2 2 2 8 8 14 1 1 1 3 3 16 1 1 4 5 5 5 18 18 19 7 7 21 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 7 4 5 5 6 10 11 10 11 11 7 12 13 12 13 13 8 14 15 14 15 15 3 16 17 16 17 17 4 9 9 18 19 20 19 20 20 21 22 22 114.1233 109.1741 111.8247 112.4332 109.2676 111.9455 109.0803 109.5362 109.0399 107.9204 112.4453 109.6427 110.1063 108.4613 108.3323 107.7219 113.2075 111.1876 106.9823 109.5593 108.8245 106.8235 111.6075 108.6042 104.8106 109.8535 111.734 110.0911 116.3616 118.7854 124.5402 110.1532 112.3774 110.0425 108.2932 108.5426 107.313 120.8074 120.7965 118.3757 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 7 7 7 6 6 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 10 10 10 11 11 11 2 2 12 12 13 13 2 2 2 14 14 14 15 15 15 1 1 4 1 1 1 1 1 2 2 2 2 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 5 5 5 5 5 5 5 5 5 7 7 7 6 6 6 7 7 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 3 16 17 4 9 6 10 11 6 10 11 7 12 13 7 12 13 8 14 15 8 14 15 1 16 17 1 16 17 1 16 17 1 9 1 9 1 9 18 19 20 18 19 20 18 19 20 21 22 21 48.867 -72.3818 169.9782 -42.3771 143.7513 61.1373 -60.3805 -179.7463 -173.8003 64.6819 -54.6839 -54.046 -174.792 66.859 -178.7535 60.5005 -57.8485 169.9479 -66.213 50.0785 -66.8155 57.0235 173.3151 -58.7146 61.8055 -175.7074 64.2498 -175.23 -52.743 -177.856 -57.3358 65.1512 45.3369 -141.1852 166.7597 -19.7624 -76.5808 96.897 -52.8441 67.9982 -172.4791 -177.5702 -56.7279 62.7948 65.9665 -173.1912 -53.6685 -2.9821 175.3469 -176.3136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 114.081 AuxInfo=1/0/N:8,9,5,3,6,4,7,2,1/CRV:2.3,7.3/rA:22ONCCCCC3CC3HHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s5;s7;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.883164 0.000000 2.453178 1.497398 0.000000 2.509072 1.497160 2.458714 0.000000 4.295090 1.502534 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0.07184 0.15816 -0.00452 0.34443 0.17456 0.10736 0.11585 -0.14093 0.05726 0.10402 -0.12248 0.02944 -0.16926 -0.89345 -0.92371 -0.55640 -0.38200 0.12067 -0.19391 -0.05892 0.01898 -0.00414 -0.00027 0.00535 0.00463 0.00260 0.00825 -0.00153 -0.00502 -0.00137 -0.00074 -0.00179 -0.00121 0.00184 -0.00024 -0.00052 -0.00014 0.00062 0.02190 0.00065 0.00509 0.00552 0.02066 -0.01857 0.02103 -0.02906 -0.03126 -0.01677 -0.02377 0.03906 0.01567 -0.02621 -0.03872 0.01181 -0.06003 0.03706 0.12019 -0.05293 -0.03220 0.01786 0.05450 -0.01251 0.02581 -0.01331 0.03091 -0.27849 0.19446 -0.10295 0.10363 -0.26678 -0.04788 0.18260 -0.08735 -0.39383 -0.00647 -0.00330 -0.22031 -0.06450 -0.14316 0.59334 0.28221 -0.81412 0.13351 -0.24241 -0.48059 1.17540 0.77434 0.45445 -0.40972 0.76129 0.48986 0.67044 0.20204 0.02772 -0.88135 -0.69396 0.15486 1.75962 -0.03516 0.06569 -0.05121 -0.72238 0.50509 -0.34808 -0.63021 1.54490 -1.43352 0.39678 1.43676 0.02249 -0.89012 -0.02750 -0.14653 -0.14616 0.26625 -0.77268 -0.70038 -0.51958 -0.11187 -0.84465 -0.25301 0.12675 0.49928 0.53513 -0.04579 -0.21168 0.47876 0.05736 0.25980 2.32214 1.64914 1.85373 1.47989 -0.64649 0.77856 0.92779 0.01873 0.02064 -0.02438 -0.06783 -0.06366 -0.02915 -0.09410 0.04052 0.10501 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|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 1.13229 0.85941 0.94442 0.89225 1.18179 0.99089 1.27823 0.37518 0.16237 0.43796 1.15954 0.83072 0.84103 0.77809 0.88944 0.88185 1.19866 0.08361 0.04607 0.39221 1.17433 0.81421 0.73344 0.61481 0.88143 0.83336 0.92242 0.09784 0.10757 0.18514 1.17428 0.81419 0.73100 0.64578 0.86206 0.86373 0.92884 0.08902 0.14101 0.21899 1.17437 0.81423 0.73517 0.60315 0.79296 0.91787 0.90849 0.05556 0.12121 0.17852 1.17440 0.81411 0.74868 0.60970 0.85567 0.81237 0.92805 0.09971 0.12797 0.16081 1.17446 0.81400 0.77930 0.22693 0.90755 0.81275 0.81335 -0.03530 -0.12138 0.17766 1.17421 0.81434 0.72622 0.68221 0.91105 0.89199 0.92225 0.20576 0.16501 0.22566 1.17425 0.81429 0.73830 0.60388 0.93545 0.92800 0.82185 0.20917 0.22053 0.31110 0.51154 0.28326 0.51113 0.27166 0.50870 0.24237 0.50874 0.28641 0.51419 0.29720 0.51391 0.28064 0.51292 0.26886 0.51530 0.27567 0.50943 0.25363 0.51686 0.25619 0.51335 0.26739 0.51431 0.24999 0.52052 0.24853 2.4189 0.8595 -0.6453 2.6470 -58.5150 -50.5678 -57.7548 -0.2527 -1.9102 0.9419 -2.9025 5.0448 -2.1423 -0.2527 -1.9102 0.9419 0.6467 8.4261 -4.9530 -7.7506 1.0008 0.3123 -3.8674 4.0133 -0.5519 -1.4550 -1183.8178 -515.7993 -118.9954 12.9138 4.7536 -8.0508 -8.1228 8.4050 -14.3367 -283.6217 -233.6811 -117.6015 -4.4473 4.4244 -10.2534 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:8,9,5,3,6,4,7,2,1/CRV:2.3,7.3/rA:22ONCCCCC3CC3HHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s5;s7;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.906297 0.000000 2.493456 1.483944 0.000000 2.497348 1.489584 2.423418 0.000000 4.322356 1.486074 2.459714 2.473206 0.000000 1.483771 2.458495 1.530694 2.871690 3.796565 0.000000 1.416031 2.503530 2.858781 1.522267 3.832628 2.433956 0.000000 5.297181 2.525926 3.837851 3.073196 1.539204 4.967872 4.465669 0.000000 2.385382 3.703099 4.201560 2.548226 4.945621 3.604843 1.355254 5.282091 0.000000 2.786545 2.168419 1.120978 2.708654 2.790381 2.178807 3.218462 4.261628 4.556376 0.000000 3.438621 2.121197 1.106356 3.386197 2.660732 2.161475 3.881438 4.047326 5.194176 1.801061 0.000000 3.395381 2.129259 3.382816 1.101023 2.729219 3.830467 2.142672 2.725768 2.666193 3.739766 4.225269 0.000000 2.897239 2.152847 2.739049 1.124426 2.725317 3.371394 2.158326 3.462984 3.108733 2.544339 3.734107 1.797299 0.000000 4.593947 2.161833 2.792847 2.733966 1.122291 4.213277 4.150577 2.187537 5.278381 2.657020 3.105471 3.083995 2.502539 0.000000 4.839249 2.096424 2.592590 3.400981 1.107048 3.988003 4.595280 2.166644 5.777595 3.010745 2.308198 3.746526 3.690368 1.790048 0.000000 2.115622 2.722342 2.172611 3.292376 4.068206 1.107251 2.790398 5.034046 3.758803 3.098252 2.478901 4.044954 4.054098 4.727543 4.156262 0.000000 2.062064 3.430418 2.192461 3.845819 4.637520 1.102059 3.318526 5.928610 4.406240 2.491496 2.555504 4.860340 4.153031 4.923335 4.696052 1.810770 0.000000 5.391562 2.739652 4.074981 3.395705 2.181528 4.991748 4.559314 1.104057 5.270597 4.740477 4.189426 2.963857 4.068942 3.106650 2.543893 4.813062 6.000762 0.000000 5.308566 2.888310 4.289407 2.866231 2.209969 5.287254 4.260663 1.104635 4.876759 4.595651 4.734863 2.223276 3.143323 2.535922 3.104051 5.430640 6.286509 1.790185 0.000000 6.306105 3.467474 4.621621 4.091358 2.180992 5.883416 5.529118 1.105230 6.363739 4.936832 4.666391 3.762613 4.317655 2.540381 2.462396 5.973227 6.778604 1.793479 1.779999 0.000000 2.615260 4.575749 4.836686 3.539033 5.908989 3.931269 2.133216 6.323621 1.093545 5.182082 5.797901 3.752348 4.039837 6.246600 6.669337 4.027039 4.545333 6.254790 5.960473 7.413697 0.000000 3.389479 4.073463 4.866170 2.796108 5.101340 4.508239 2.132803 5.135138 1.093188 5.209321 5.844314 2.477915 3.315304 5.420331 6.032800 4.613711 5.389043 5.123518 4.542906 6.181939 1.878078 0.000000 2.6145929 1.1718300 0.8597832 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= 116 116 116 116 116 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16159 LenC2= 3157 LenP2D= 11360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.88D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 116 116 116 116 116 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -403.727976462539 -403.784270955919 -0.056294493380 -403.899264498284 -0.114993542366 -403.907847021955 -0.008582523671 -403.919921817038 -0.012074795083 -403.920509642023 -0.000587824985 -403.920526499170 -0.000016857146 -403.920529019358 -0.000002520189 -403.920441365646 0.000087653712 -403.920441468867 -0.000000103221 -403.920441541737 -0.000000072870 -403.920441576418 -0.000000034681 -403.920441578202 -0.000000001784 -403.920441578494 -0.000000000292 -403.920441578525 -0.000000000031 -403.920441578535 -0.000000000011 -403.920441579 16 4.021443437652e+02 -1.887806482189e+03 6.082123603024e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24074788. IVT= 60354 IEndB= 60354 NGot= 939524096 MDV= 916435452 LenX= 916435452 LenY= 916421555 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.51683689e-01 3.38169211e-01 -2.53887783e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009947162 0.004972080 -0.006830611 0.003341104 0.009232796 -0.016961066 0.002932093 -0.000892662 0.012899534 0.014797056 -0.009016456 0.009326672 -0.003437486 0.003730737 0.014067414 -0.003590268 0.012721611 -0.001067486 -0.000000386 -0.001274924 0.003120308 0.002984836 -0.002382758 0.001902008 -0.010193749 -0.018142874 0.001886853 -0.001526994 -0.001197044 -0.004126342 -0.001765528 -0.003171059 0.000143100 -0.005436944 0.004763910 -0.006383786 0.003033491 0.003866383 -0.003083847 -0.002740382 -0.000386428 -0.004352826 -0.003266296 -0.003206610 -0.000396542 0.005385587 0.004014832 0.000851064 0.005419813 0.004015338 0.003185672 -0.001247265 0.002383160 0.003100963 -0.001442183 -0.005391430 -0.003472843 0.006164934 0.000176821 -0.002422580 -0.009581395 0.007163307 0.000440146 0.010117123 -0.011978731 -0.001825806 0.018142874 0.006501111 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -403.928266539226 -403.928287543343 -0.000021004117 -403.928287247506 0.000000295837 -403.928287860560 -0.000000613054 -403.928287877121 -0.000000016561 -403.928287880202 -0.000000003081 -403.928287880294 -0.000000000092 -403.928287880330 -0.000000000036 -403.928287880332 -0.000000000002 -403.928287880 9 4.018939391721e+02 -1.883107583941e+03 6.060269558383e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24074609. IVT= 60354 IEndB= 60354 NGot= 939524096 MDV= 916435452 LenX= 916435452 LenY= 916421555 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= 6786 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 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 -18.774742 -13.996364 -9.952343 -9.946830 -9.927235 -9.927054 -9.924316 -9.886959 -9.877597 -0.952743 -0.844388 -0.716889 -0.690317 -0.640035 -0.617973 -0.565366 -0.528664 -0.478907 -0.450267 -0.437427 -0.414270 -0.404646 -0.397112 -0.379375 -0.366242 -0.356960 -0.340319 -0.334896 -0.324160 -0.314642 -0.297964 -0.283181 -0.244107 -0.191010 -0.170863 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1.29122 1.32663 1.42305 1.51016 1.73393 22.39334 22.49700 22.55184 22.60260 22.63946 22.64220 22.69399 31.52898 41.54881 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 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 -18.77474 -13.99636 -9.95234 -9.94683 -9.92723 -9.92705 -9.92432 -9.88696 -9.87760 -0.95274 -0.84439 -0.71689 -0.69032 -0.64004 -0.61797 -0.56537 -0.52866 -0.47891 -0.45027 -0.43743 -0.41427 -0.40465 -0.39711 -0.37937 -0.36624 -0.35696 -0.34032 -0.33490 -0.32416 -0.31464 -0.29796 -0.28318 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1.40994 -0.28374 0.08646 0.38550 -0.51445 0.43334 -0.75135 -0.49492 1.47950 1.76846 0.80441 0.82519 -0.49935 -0.78701 0.05285 0.28028 -0.04083 0.08708 -1.28615 -0.34110 0.38673 0.14229 0.46204 -0.21686 -0.00371 -0.54869 0.43731 0.20659 0.19590 0.01664 0.48779 0.83579 2.64807 0.05987 2.15022 1.56698 -0.46326 0.53112 0.86414 0.02700 0.01348 -0.02468 -0.06658 -0.01045 -0.04904 -0.08751 0.02091 0.10211 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|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 1.13236 0.85937 0.94667 0.90836 1.17938 0.96933 1.27179 0.38617 0.17548 0.44740 1.15945 0.83083 0.83498 0.76154 0.89466 0.89337 1.20768 0.07253 0.05069 0.38278 1.17432 0.81420 0.73384 0.60768 0.88212 0.83039 0.92633 0.08329 0.09840 0.19611 1.17429 0.81417 0.73132 0.65178 0.86140 0.88629 0.90407 0.08621 0.15671 0.19312 1.17436 0.81424 0.73465 0.60195 0.79043 0.91480 0.91523 0.04744 0.11685 0.18222 1.17442 0.81412 0.74650 0.61792 0.84713 0.81216 0.92366 0.09431 0.12984 0.16574 1.17453 0.81401 0.77950 0.26082 0.88553 0.80622 0.80658 -0.03264 -0.10328 0.16857 1.17424 0.81435 0.72520 0.68852 0.90502 0.88311 0.92148 0.20481 0.15914 0.22751 1.17434 0.81430 0.74216 0.61014 0.92891 0.91722 0.80112 0.23035 0.19798 0.30136 0.50856 0.29808 0.51317 0.26982 0.51569 0.25093 0.50559 0.30336 0.51074 0.31351 0.51642 0.27606 0.51225 0.27331 0.51514 0.27442 0.50808 0.25939 0.51287 0.26899 0.50936 0.27510 0.50793 0.25941 0.51211 0.25972 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 N C C C C C C C H H H H H H H H H H H H H -0.276327 -0.088526 -0.346692 -0.459359 -0.292176 -0.325785 0.440156 -0.703378 -0.717888 0.193355 0.217011 0.233380 0.191050 0.175747 0.207517 0.214441 0.210443 0.232532 0.218136 0.215534 0.232657 0.228171 0.00000 9.32919145e-01 3.32931662e-01 -1.66171756e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3712 0.8462 -0.4224 2.5529 -58.3883 -50.0423 -58.1107 0.0756 -2.2260 1.1909 -2.8746 5.4714 -2.5969 0.0756 -2.2260 1.1909 2.2496 9.4271 -3.4209 -7.9393 0.2665 4.0334 -3.4277 5.0147 1.6019 0.1399 -1176.0052 -529.1348 -122.0165 20.0000 -2.9216 -4.6389 -0.6513 9.0769 -3.0192 -286.3582 -230.0627 -121.9095 -2.3242 1.0869 -6.1540 0 -403.9282879 5.42E-9 3.704E-5 -2.1371591,4.0678792,-1.9307202,0.0562195,-1.6549679,0.8853789 C01 [X(C7H13N1O1)] 0.9329191 0.3329317 -0.1661718 @ -0.000146151 0.000069535 -0.000007438 0.000009563 -0.000000963 -0.000019598 0.000015961 -0.000020151 0.000033682 0.000104555 -0.000019148 0.000030317 0.000003105 0.000018088 0.000015892 0.000063350 0.000069339 0.000032814 0.000022650 -0.000080475 -0.000061228 -0.000021466 -0.000055974 -0.000005625 -0.000095391 -0.000055177 0.000002846 -0.000002238 0.000005174 -0.000012086 0.000002604 -0.000015499 -0.000001522 -0.000004039 0.000013253 0.000004292 -0.000034541 0.000004098 0.000017719 -0.000000696 -0.000003766 -0.000030176 -0.000012238 -0.000019664 0.000004630 0.000014077 -0.000011097 0.000002022 -0.000018460 -0.000010535 0.000011521 0.000003722 0.000007709 0.000006074 0.000012180 0.000019080 -0.000019897 0.000006399 0.000012170 0.000004368 0.000014150 0.000042289 -0.000008760 0.000062904 0.000031715 0.000000153 114.081 AuxInfo=1/0/N:8,9,5,3,6,4,7,2,1/CRV:2.3,7.3/rA:22ONCCCCC3CC3HHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s5;s7;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000249875 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:8,9,5,3,6,4,7,2,1/CRV:2.3,7.3/rA:22ONCCCCC3CC3HHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s5;s7;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-480.inp" -scrdir="/scratch/" chk=000249875-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000249875 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 0 2 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 (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| 0.000148 0.000042 0.011609 0.003274 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.958477e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 471.2583719830 116 268 116 35 35 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 0 114.081 AuxInfo=1/0/N:8,9,5,3,6,4,7,2,1/CRV:2.3,7.3/rA:22ONCCCCC3CC3HHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s5;s7;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.906298 0.000000 2.493456 1.483944 0.000000 2.497348 1.489585 2.423418 0.000000 4.322357 1.486074 2.459714 2.473206 0.000000 1.483772 2.458495 1.530694 2.871690 3.796565 0.000000 1.416031 2.503531 2.858781 1.522267 3.832628 2.433956 0.000000 5.297181 2.525927 3.837852 3.073197 1.539205 4.967872 4.465669 0.000000 2.385382 3.703099 4.201560 2.548226 4.945621 3.604843 1.355254 5.282091 0.000000 2.786545 2.168419 1.120978 2.708654 2.790381 2.178807 3.218462 4.261628 4.556376 0.000000 3.438621 2.121197 1.106355 3.386196 2.660732 2.161474 3.881437 4.047326 5.194176 1.801061 0.000000 3.395382 2.129259 3.382816 1.101024 2.729219 3.830467 2.142672 2.725768 2.666193 3.739766 4.225269 0.000000 2.897240 2.152848 2.739049 1.124426 2.725317 3.371395 2.158326 3.462984 3.108733 2.544340 3.734107 1.797299 0.000000 4.593948 2.161833 2.792847 2.733966 1.122291 4.213277 4.150577 2.187537 5.278381 2.657020 3.105471 3.083995 2.502539 0.000000 4.839249 2.096424 2.592590 3.400981 1.107048 3.988003 4.595280 2.166645 5.777595 3.010744 2.308198 3.746526 3.690368 1.790048 0.000000 2.115621 2.722342 2.172612 3.292376 4.068206 1.107251 2.790397 5.034047 3.758803 3.098252 2.478901 4.044954 4.054098 4.727543 4.156262 0.000000 2.062064 3.430419 2.192462 3.845820 4.637521 1.102060 3.318526 5.928610 4.406240 2.491496 2.555504 4.860341 4.153031 4.923336 4.696052 1.810770 0.000000 5.391563 2.739652 4.074981 3.395704 2.181528 4.991748 4.559313 1.104057 5.270597 4.740476 4.189426 2.963856 4.068942 3.106650 2.543893 4.813062 6.000762 0.000000 5.308566 2.888310 4.289407 2.866231 2.209970 5.287254 4.260662 1.104635 4.876759 4.595651 4.734863 2.223275 3.143323 2.535923 3.104051 5.430640 6.286509 1.790185 0.000000 6.306106 3.467474 4.621621 4.091358 2.180992 5.883416 5.529119 1.105230 6.363739 4.936832 4.666391 3.762613 4.317655 2.540381 2.462397 5.973227 6.778605 1.793479 1.779999 0.000000 2.615260 4.575749 4.836685 3.539033 5.908988 3.931269 2.133216 6.323621 1.093545 5.182082 5.797900 3.752348 4.039837 6.246600 6.669337 4.027038 4.545333 6.254790 5.960472 7.413697 0.000000 3.389480 4.073463 4.866170 2.796109 5.101340 4.508239 2.132803 5.135138 1.093188 5.209321 5.844314 2.477915 3.315304 5.420331 6.032800 4.613711 5.389043 5.123518 4.542906 6.181940 1.878078 0.000000 C7H13NO 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 0 114.081 AuxInfo=1/0/N:8,9,5,3,6,4,7,2,1/CRV:2.3,7.3/rA:22ONCCCCC3CC3HHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s1s4;s5;s7;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.6145925 1.1718300 0.8597832 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= 3240 NPrTT= 16159 LenC2= 3157 LenP2D= 11360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.88D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 116 116 116 116 116 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -403.748804057893 -403.801198683767 -0.052394625874 -403.909566838926 -0.108368155159 -403.917998180551 -0.008431341625 -403.927724494129 -0.009726313578 -403.928334517945 -0.000610023816 -403.928352592605 -0.000018074661 -403.928355339082 -0.000002746476 -403.928277680887 0.000077658195 -403.928277817152 -0.000000136265 -403.928277878948 -0.000000061796 -403.928277918561 -0.000000039612 -403.928277922098 -0.000000003538 -403.928277922480 -0.000000000382 -403.928277922533 -0.000000000053 -403.928277922533 0.000000000000 -403.928277923 16 4.018939836511e+02 -1.883107587247e+03 6.060269536908e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24074805. IVT= 60550 IEndB= 60550 NGot= 939524096 MDV= 916435256 LenX= 916435256 LenY= 916421359 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= 6786 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24075118. 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= 6786 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= 4.11D-15 1.45D-09 XBig12= 1.16D+02 6.06D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.11D-15 1.45D-09 XBig12= 2.60D+01 1.61D+00. 66 vectors produced by pass 2 Test12= 4.11D-15 1.45D-09 XBig12= 7.69D-02 3.26D-02. 66 vectors produced by pass 3 Test12= 4.11D-15 1.45D-09 XBig12= 1.54D-05 4.72D-04. 28 vectors produced by pass 4 Test12= 4.11D-15 1.45D-09 XBig12= 8.83D-10 3.05D-06. 3 vectors produced by pass 5 Test12= 4.11D-15 1.45D-09 XBig12= 3.58D-14 2.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 295 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.620 -7.823 98.142 3.312 -1.483 62.494 136.418 -18.653 166.276 5.342 -5.597 104.259 (Enter /mnt/data/applications/G09/g09/l716.exe) PT578.500S Fri Feb 2 21:09:08 2018 -18.77474 -13.99636 -9.95234 -9.94683 -9.92723 -9.92705 -9.92432 -9.88696 -9.87760 -0.95274 -0.84439 -0.71689 -0.69032 -0.64003 -0.61797 -0.56537 -0.52866 -0.47891 -0.45027 -0.43743 -0.41427 -0.40464 -0.39711 -0.37937 -0.36624 -0.35696 -0.34032 -0.33490 -0.32416 -0.31464 -0.29796 -0.28318 -0.24411 -0.19101 -0.17086 -0.01189 0.05146 0.08653 0.09046 0.09548 0.11145 0.12217 0.12816 0.13452 0.14368 0.14874 0.15884 0.16883 0.17438 0.17644 0.18848 0.19510 0.19581 0.20150 0.21467 0.22029 0.23797 0.25058 0.27209 0.28701 0.29667 0.31103 0.31865 0.32282 0.33482 0.34688 0.35416 0.36203 0.38144 0.40597 0.41613 0.43418 0.44695 0.45971 0.48094 0.50096 0.55347 0.57059 0.61109 0.64166 0.75062 0.76060 0.82582 0.84231 0.85479 0.88823 0.90754 0.92946 0.94491 0.96213 0.99151 1.01208 1.03526 1.05196 1.06061 1.08554 1.12460 1.14273 1.15968 1.17279 1.20494 1.23337 1.29123 1.32663 1.42305 1.51015 1.73393 22.39334 22.49700 22.55184 22.60260 22.63946 22.64220 22.69399 31.52898 41.54881 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 N C C C C C C C H H H H H H H H H H H H H -0.276351 -0.088513 -0.346700 -0.459421 -0.292126 -0.325785 0.440255 -0.703364 -0.717942 0.193351 0.217008 0.233387 0.191059 0.175735 0.207503 0.214443 0.210444 0.232525 0.218132 0.215529 0.232657 0.228174 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.276351 -0.088513 0.063659 -0.034975 0.091112 0.099101 0.440255 -0.037178 -0.257111 0.00000 9.27844015e-01 -3.50041015e-01 1.59253245e-01 9.56202347e+01 -7.82302440e+00 9.81424378e+01 3.31217584e+00 -1.48305957e+00 6.24944649e+01 -14.6152 -0.0012 -0.0011 -0.0009 4.6589 15.9961 72.7923 107.2120 123.7805 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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1.0574 1.0589 1.0665 6.1780 1.0706 1.0710 1.0696 1.0359 1.0641 1.0878 1.0880 1.0925 1.0932 1.1003 1.1020 1.0624 1.1154 0.0075 0.0170 0.0259 0.0353 0.0731 0.0639 0.1597 0.2963 0.2076 0.3248 0.4030 0.4512 0.6440 0.3441 0.8949 1.2768 0.4302 0.8561 0.7115 1.0910 1.1216 1.0872 1.2299 1.8586 1.4928 1.5652 1.4521 1.7944 1.4686 1.2412 1.3727 1.4985 1.1842 1.3519 1.3474 1.5117 1.4774 1.5073 1.4829 1.4050 1.3332 1.3622 1.3686 1.3460 1.3554 1.3951 10.1605 4.9805 5.0700 5.1404 5.4463 5.6313 5.8218 5.8935 6.0901 6.1200 6.2026 6.2201 6.0931 6.8678 0.5127 0.2969 5.5088 3.4127 5.2512 3.2884 0.8669 2.3217 4.0249 0.8641 0.9954 5.5769 1.1302 3.7021 8.5589 10.9882 5.2928 42.6854 70.3268 8.6008 2.4148 23.9559 6.0520 72.6224 2.0011 19.0409 22.2948 71.7967 11.2894 8.0236 6.9335 82.1506 22.1978 23.7995 20.2515 8.3796 0.9945 2.9353 22.7970 2.6205 1.2282 21.0590 0.8921 8.8654 7.9470 11.9824 108.0786 57.5347 63.2218 174.0736 25.0447 47.9030 18.8524 55.9453 26.9511 43.9178 32.8101 32.6867 0.5648 9.8145 8 7 6 6 6 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