Gaussian 09 GINC-KIMIK2194 CBGUSER 000007989 EM64L-G09RevD.01 16-Apr-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 88.06360000000001 0 1 AuxInfo=1/0/N:7,6,5,3,2,4,1/CRV:1.3,3.3,6.3,7.1/rA:17O1CCC3C3CC3HHHHHHHHHH/rB:;s2;s1s2;s3;s4;s5;s2;s2;s3;s3;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-95695.inp" -scrdir="/scratch/" chk=000007989.chk nprocshared=24 mem=100GB #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 000007989 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 3 3 3 4 5 5 6 6 6 7 7 4 3 4 8 9 5 10 11 6 7 12 13 14 15 16 17 1.23 1.5275 1.519 1.0963 1.0964 1.4998 1.097 1.0972 1.5069 1.3377 1.0869 1.0935 1.0928 1.0928 1.0845 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 8 2 2 2 5 5 10 1 1 2 3 3 7 4 4 4 13 13 14 5 5 16 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 4 8 9 8 9 9 5 10 11 10 11 11 2 6 6 7 12 12 13 14 15 14 15 15 16 17 17 112.498 110.1347 110.0983 107.7683 107.7955 108.4193 111.2878 109.8389 109.7739 108.5737 110.8074 106.4313 122.8857 120.9979 116.1162 123.9775 117.3842 118.6345 109.7264 109.585 109.5749 108.8707 108.8404 110.2262 120.4153 121.5695 118.0151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 8 8 8 9 9 9 3 3 8 8 9 9 2 2 10 10 11 11 1 1 1 2 2 2 3 3 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 3 3 3 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 7 5 10 11 5 10 11 5 10 11 1 6 1 6 1 6 7 12 7 12 7 12 13 14 15 13 14 15 16 17 16 17 179.7628 59.498 -57.1984 -59.9949 179.7404 63.044 59.5112 -60.7536 -177.45 1.4414 -178.4442 -120.1576 59.9568 123.0134 -56.8722 118.9656 -61.748 -120.0255 59.261 -3.479 175.8074 0.5751 -118.915 120.0219 -179.537 60.9729 -60.0902 179.6491 -0.402 0.371 -179.68 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 102 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 17 17 17 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= 1953 NPrTT= 9768 LenC2= 1887 LenP2D= 6992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 2.77D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00101 0.00143 0.00413 0.01841 0.02355 0.02990 0.03474 0.03822 0.04292 0.04840 0.05328 0.05754 0.06567 0.08285 0.08896 0.12554 0.13198 0.14361 0.14972 0.15745 0.15925 0.15987 0.16166 0.19929 0.20240 0.21583 0.22079 0.24614 0.27858 0.30285 0.31312 0.32536 0.33407 0.33705 0.34134 0.34226 0.34461 0.34851 0.35050 0.35402 0.35619 0.35675 0.58281 0.75867 RFO step: Lambda=-5.55014426D-08. 1 2 3 0.00141285 0.00000101 0.00000000 0.00000075 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.38001 2.92176 2.89595 2.09467 2.10195 2.85944 2.09377 2.08894 2.88313 2.56427 2.08375 2.08118 2.08797 2.09366 2.07085 2.07365 1.98739 1.93827 1.92212 1.90584 1.86755 1.83523 1.95584 1.88490 1.91341 1.92708 1.92625 1.85311 2.12953 2.12263 2.03102 2.18889 2.02014 2.07414 1.92691 1.94772 1.90500 1.92306 1.89018 1.86912 2.12433 2.12051 2.03833 2.99758 0.87129 -1.14052 -1.12570 3.03120 1.01939 0.90000 -1.22629 3.04509 -0.22132 2.91560 -2.39868 0.73824 1.90670 -1.23956 2.12558 -1.02189 -2.05564 1.08008 -0.01222 3.12349 -0.32436 -2.46935 1.75140 2.82188 0.67690 -1.38554 3.13220 -0.00354 -0.00335 -3.13909 0.00010 0.00004 0.00005 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00003 0.00004 0.00001 0.00000 0.00002 0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00006 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00012 0.00015 0.00015 0.00006 -0.00007 0.00003 0.00001 -0.00004 -0.00004 0.00009 0.00001 -0.00008 0.00004 0.00015 0.00004 0.00001 -0.00018 -0.00006 -0.00016 0.00020 0.00023 -0.00001 -0.00008 -0.00003 -0.00001 0.00015 -0.00002 0.00000 -0.00014 0.00023 -0.00009 -0.00004 0.00001 0.00003 0.00005 0.00016 -0.00013 0.00011 0.00023 -0.00043 0.00008 -0.00004 -0.00003 0.00111 0.00100 0.00103 0.00119 0.00108 0.00111 0.00105 0.00094 0.00097 -0.00027 -0.00047 -0.00022 -0.00041 -0.00043 -0.00062 -0.00080 -0.00048 -0.00079 -0.00047 -0.00071 -0.00039 0.00137 0.00109 0.00160 0.00156 0.00128 0.00179 0.00040 -0.00001 0.00007 -0.00034 0.00000 0.00006 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00005 -0.00001 0.00000 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00004 0.00008 -0.00005 0.00003 -0.00002 -0.00005 -0.00002 -0.00010 -0.00001 0.00007 0.00013 0.00000 0.00001 -0.00001 -0.00005 0.00003 0.00002 0.00001 -0.00006 0.00003 0.00000 -0.00002 0.00005 0.00001 -0.00003 0.00001 -0.00005 0.00001 -0.00007 -0.00014 -0.00008 -0.00017 -0.00015 -0.00009 -0.00017 0.00033 0.00037 0.00042 0.00046 0.00045 0.00049 -0.00139 -0.00135 -0.00146 -0.00142 -0.00127 -0.00123 -0.00043 -0.00040 -0.00043 -0.00047 -0.00043 -0.00047 0.00009 0.00020 0.00005 0.00016 0.00012 0.00021 0.00016 0.00006 -0.00007 0.00002 0.00000 -0.00003 0.00002 0.00008 0.00001 -0.00004 0.00005 0.00012 0.00004 0.00002 -0.00019 -0.00010 -0.00008 0.00015 0.00027 -0.00003 -0.00014 -0.00005 -0.00012 0.00014 0.00005 0.00012 -0.00014 0.00024 -0.00010 -0.00009 0.00004 0.00005 0.00006 0.00010 -0.00011 0.00011 0.00021 -0.00038 0.00009 -0.00007 -0.00002 0.00107 0.00101 0.00096 0.00105 0.00100 0.00094 0.00091 0.00085 0.00080 0.00006 -0.00010 0.00021 0.00005 0.00003 -0.00013 -0.00219 -0.00183 -0.00225 -0.00189 -0.00198 -0.00162 0.00094 0.00069 0.00117 0.00109 0.00085 0.00132 0.00049 0.00018 0.00012 -0.00018 2.38013 2.92197 2.89611 2.09473 2.10188 2.85945 2.09377 2.08891 2.88315 2.56435 2.08376 2.08114 2.08802 2.09378 2.07089 2.07367 1.98720 1.93816 1.92205 1.90599 1.86782 1.83520 1.95571 1.88485 1.91329 1.92722 1.92630 1.85323 2.12938 2.12286 2.03093 2.18880 2.02018 2.07419 1.92697 1.94782 1.90490 1.92316 1.89039 1.86873 2.12442 2.12044 2.03831 2.99865 0.87230 -1.13956 -1.12464 3.03219 1.02033 0.90091 -1.22544 3.04589 -0.22127 2.91550 -2.39848 0.73829 1.90673 -1.23969 2.12339 -1.02372 -2.05788 1.07819 -0.01420 3.12187 -0.32342 -2.46866 1.75257 2.82298 0.67774 -1.38421 3.13269 -0.00336 -0.00323 -3.13928 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000020 0.004141 0.001413 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.128195e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 2 2 3 3 3 4 5 5 6 6 6 7 7 4 3 4 8 9 5 10 11 6 7 12 13 14 15 16 17 1.2594 1.5461 1.5325 1.1085 1.1123 1.5131 1.108 1.1054 1.5257 1.357 1.1027 1.1013 1.1049 1.1079 1.0958 1.0973 -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 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 3 3 3 4 4 8 2 2 2 5 5 10 1 1 2 3 3 7 4 4 4 13 13 14 5 5 16 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 4 8 9 8 9 9 5 10 11 10 11 11 2 6 6 7 12 12 13 14 15 14 15 15 16 17 17 113.8689 111.0546 110.1296 109.1964 107.0027 105.1507 112.0614 107.9969 109.6304 110.4135 110.3661 106.1752 122.0128 121.6176 116.369 125.4143 115.7452 118.8396 110.4037 111.5963 109.1487 110.1831 108.2991 107.0924 121.7151 121.4962 116.7878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 4 8 8 8 9 9 9 3 3 8 8 9 9 2 2 10 10 11 11 1 1 1 2 2 2 3 3 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 3 3 3 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 5 10 11 5 10 11 5 10 11 1 6 1 6 1 6 7 12 7 12 7 12 13 14 15 13 14 15 16 17 16 171.7489 49.9213 -65.3468 -64.4976 173.6747 58.4067 51.5665 -70.2612 174.4708 -12.6808 167.0517 -137.4343 42.2982 109.2461 -71.0214 121.787 -58.5498 -117.7792 61.884 -0.7002 178.963 -18.5844 -141.4831 100.348 161.682 38.7833 -79.3856 179.4616 -0.2031 -0.192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 88.06360000000001 AuxInfo=1/0/N:7,6,5,3,2,4,1/CRV:1.3,3.3,6.3,7.1/rA:17O1CCC3C3CC3HHHHHHHHHH/rB:;s2;s1s2;s3;s4;s5;s2;s2;s3;s3;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.418480 0.000000 2.797192 1.527526 0.000000 1.230020 1.518950 2.533028 0.000000 4.284923 2.499212 1.499757 3.857981 0.000000 2.385959 2.567691 3.910895 1.506890 5.066160 0.000000 5.192488 3.554765 2.506219 4.857021 1.337699 6.071354 0.000000 3.097981 1.096264 2.165179 2.127280 2.751930 2.800106 3.507081 0.000000 3.113121 1.096371 2.164798 2.127712 2.747605 2.777349 3.964782 1.778584 0.000000 2.755670 2.161955 1.096974 2.778439 2.121483 4.189615 3.195210 3.071450 2.503887 0.000000 2.706999 2.161277 1.097175 2.759645 2.149911 4.191393 2.639222 2.518427 3.070474 1.757283 0.000000 4.840632 2.860254 2.220406 4.277641 1.086914 5.329452 2.089105 3.192035 2.670546 2.550508 3.109200 0.000000 2.509598 3.493195 4.672488 2.139824 5.955638 1.093511 6.940709 3.780110 3.768909 4.820409 4.809885 6.276776 0.000000 3.082956 2.831654 4.226571 2.137466 5.227754 1.092753 6.356363 3.182291 2.597342 4.388840 4.745900 5.266695 1.778437 0.000000 3.088785 2.824855 4.238511 2.137365 5.235477 1.092789 6.086965 2.614142 3.134809 4.755758 4.425458 5.550844 1.778132 1.792763 0.000000 6.229932 4.432813 3.488941 5.821428 2.105807 6.960827 1.084481 4.318767 4.672901 4.095963 3.719945 2.407686 7.882199 7.155443 6.931946 0.000000 5.120091 3.851152 2.762137 4.945993 2.117545 6.206375 1.084333 3.710229 4.503050 3.504685 2.437980 3.068054 6.981975 6.663711 6.164523 1.859184 0.000000 7.4004858 1.1355233 1.0417338 -9.89411 -9.88526 -0.96996 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-0.99174 -0.00183 0.33223 0.31389 -0.62143 0.04894 -0.00261 -0.02420 0.01942 0.00924 0.00091 0.00789 0.00223 -0.00052 -0.00176 -0.00002 0.00077 0.00012 0.00016 0.00357 0.00013 0.00009 -0.01104 0.00020 0.00906 0.01602 0.01136 -0.00386 -0.04246 -0.03693 0.07105 0.01116 0.09265 -0.06635 0.00310 0.09774 0.00178 0.09003 0.01766 -0.02969 0.01525 -0.03893 0.20641 -0.00543 -0.88439 0.01628 -0.50324 -0.19800 0.18755 0.67189 0.18090 -1.00129 1.59743 -0.15909 -0.07597 0.25917 -0.24745 0.46136 0.27164 -0.40172 0.67935 0.14562 -0.01711 0.35694 -0.10106 -0.13598 -0.18575 -0.19528 0.25799 0.11533 0.95230 -0.29983 0.00099 0.42238 -0.12992 -0.23878 -0.38700 -0.20694 0.37017 0.26692 0.40515 0.35204 -0.64676 -0.66779 -1.00450 0.21645 0.87534 -0.49210 1.25696 -0.15740 1.79479 0.02064 -0.14755 -0.06102 0.57734 0.05262 0.05643 0.08175 -0.07268 -0.05375 0.02586 -0.12125 -0.02582 -0.00169 0.00199 -0.00001 -0.00009 -0.00001 -0.00022 -0.00006 0.00001 -0.00046 -0.00001 0.02707 -0.04281 0.06156 -0.08619 -0.08634 -0.03638 0.08537 0.04588 0.14854 0.00624 0.11145 -0.04051 0.05634 -0.03612 0.03295 -0.03670 0.17107 0.00319 -0.00591 0.00121 -0.00010 -0.00589 -0.04033 -0.01462 -0.02708 -0.02747 -0.00055 -0.02834 -0.00032 -0.00651 0.00812 0.10958 -0.06338 0.01594 -0.03812 0.04179 -0.07947 0.00495 0.02692 -0.09210 -0.03730 0.14750 -0.01986 -0.02997 -0.01770 0.01908 -0.00063 0.00816 -0.02636 0.01673 -0.03728 -0.06174 -0.03569 0.12278 -0.08739 0.05839 0.06318 -0.07754 0.03127 -0.04029 0.10870 -0.02666 -0.05154 0.14754 0.76602 0.16326 0.25581 0.12626 0.31114 -0.84720 0.41116 -0.16737 -0.73402 -0.25496 0.04824 0.01773 -0.01557 -0.01065 0.00044 -0.00484 -0.00742 0.00082 0.00007 0.00056 -0.00011 0.00055 0.00036 -0.00062 0.00285 -0.00077 0.00574 -0.01424 0.01279 -0.01342 -0.04180 -0.01974 0.03053 0.01470 0.07671 0.01576 0.06776 -0.04618 0.02683 -0.03702 0.05573 -0.06395 0.13040 0.00040 -0.01460 -0.02340 -0.00125 -0.06546 -0.51869 -0.36094 -0.56367 -0.67999 -0.33854 -0.07549 -0.21070 0.11115 0.18356 0.96282 -0.67329 0.26385 -0.16147 0.08532 -0.96318 0.16099 -0.03873 -0.55919 -0.22393 1.36762 0.59997 0.59275 0.63660 0.07704 0.36751 -0.12601 0.45740 0.07672 -0.30877 -1.83963 -1.73871 1.96903 0.65019 0.56138 -0.02934 -0.36492 0.51050 0.55022 -0.21076 -0.01604 0.47090 -0.42857 -1.09492 -0.48600 -0.46288 -0.11331 -0.53058 1.98924 -1.75069 -0.09582 2.20662 1.14294 -0.18620 -0.06610 0.05290 0.07738 -0.00422 0.03925 0.05414 -0.00327 0.00000 -0.00002 -0.00003 -0.00018 -0.00003 -0.00021 -0.00034 -0.00010 0.03084 -0.04392 0.05730 -0.06870 -0.13955 -0.02964 0.00500 -0.09172 -0.01327 0.05977 -0.09497 -0.12205 -0.10895 0.05006 0.01305 -0.01944 -0.14847 0.00052 0.00056 0.00230 0.00020 0.02186 0.03160 -0.03392 -0.06432 -0.03427 -0.01826 -0.00488 -0.01568 0.00206 -0.03706 -0.06173 -0.08383 -0.03666 -0.06663 0.08284 -0.02370 -0.04309 0.08207 0.02442 -0.00677 -0.01915 -0.14228 -0.02465 -0.01080 -0.01238 -0.02785 -0.06110 -0.05284 -0.03271 0.04076 -0.00241 0.01604 0.03255 -0.12337 -0.02771 0.02082 -0.02983 -0.00920 -0.13696 0.20147 0.02987 -0.05969 0.22108 0.40905 0.00305 0.26029 0.21242 0.70593 0.20947 -1.00320 -0.45088 0.28346 0.45790 -0.01375 0.01584 -0.01564 0.00017 0.00024 0.00269 -0.00836 0.00020 -0.00007 -0.00031 0.00053 -0.00078 0.00000 0.00159 0.00096 0.00240 0.00113 -0.00850 0.01676 -0.03426 -0.06085 -0.01306 0.01405 -0.02965 0.00067 0.02610 -0.04452 -0.06253 -0.06830 0.04201 0.00403 -0.01854 -0.12322 0.00105 0.00781 0.00950 0.00661 0.11812 0.07345 -0.47071 -0.57979 -0.30002 -0.24834 -0.43875 -0.21344 -0.06122 -0.48108 -0.25418 -1.06964 -0.31866 -0.68005 0.92184 -0.13498 -0.50172 0.96627 0.14460 -0.09198 -0.63502 -1.57822 -0.72526 -0.61336 -0.06337 -0.35990 -0.41137 -0.54585 0.21621 0.46672 1.89280 1.68969 -1.43971 -0.95079 -0.55865 -0.05439 0.24215 0.26937 0.47549 -0.66328 -0.19966 -0.02159 -0.66247 -0.57522 0.08197 -0.46616 -0.38362 -1.42308 -0.53601 2.37551 1.09226 -1.83253 -1.79892 0.15290 -0.02123 0.02560 -0.05269 -0.00378 -0.02324 0.07396 0.00302 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 H 1S 2S 9 H 1S 2S 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 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 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 H 1S|2S|9 H 1S|2S|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 1.13250 0.85919 0.97660 0.85310 1.34977 1.09120 0.94562 0.43288 0.20620 0.34577 1.17424 0.81417 0.73076 0.60952 0.86754 0.90643 0.92510 0.06213 0.14879 0.24151 1.17422 0.81423 0.72809 0.63258 0.86350 0.89145 0.94260 0.07228 0.10792 0.23082 1.17465 0.81392 0.79724 0.32169 0.93709 0.87146 0.64698 0.05433 0.01236 0.15440 1.17447 0.81411 0.76189 0.43133 0.89767 0.80326 0.88427 0.00427 0.16731 0.10982 1.17417 0.81425 0.72997 0.69656 0.90564 0.92640 0.92665 0.18027 0.20472 0.20852 1.17443 0.81426 0.75606 0.56996 0.91954 0.82338 0.88602 0.18177 0.27485 0.20370 0.51140 0.23977 0.51275 0.25602 0.51301 0.25870 0.51418 0.25504 0.52225 0.25598 0.50877 0.23403 0.50928 0.25677 0.50932 0.25627 0.51841 0.26287 0.51823 0.25262 0.0531 -2.9247 0.2675 2.9374 -43.7825 -46.9255 -40.9871 4.8625 -0.3092 -1.0991 0.1159 -3.0271 2.9112 4.8625 -0.3092 -1.0991 -6.2514 3.4098 1.2625 3.0659 -11.7317 -1.4532 -1.6592 1.9911 1.1220 -4.2225 -1193.2041 -200.2710 -88.5650 -27.6836 -5.4675 -6.2902 1.6074 3.0645 -0.5155 -257.1047 -216.9240 -41.4626 -10.3071 1.4927 -0.7772 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:7,6,5,3,2,4,1/CRV:1.3,3.3,6.3,7.1/rA:17O1CCC3C3CC3HHHHHHHHHH/rB:;s2;s1s2;s3;s4;s5;s2;s2;s3;s3;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.445600 0.000000 2.859757 1.546128 0.000000 1.259447 1.532471 2.580021 0.000000 4.337581 2.537239 1.513148 3.911304 0.000000 2.434880 2.598675 3.959318 1.525689 5.134343 0.000000 5.387832 3.638868 2.551592 4.993052 1.356954 6.169678 0.000000 3.234203 1.108451 2.202401 2.166611 2.846247 2.734227 3.655206 0.000000 3.065657 1.112305 2.193498 2.140696 2.733651 2.912440 3.973914 1.763622 0.000000 2.596431 2.162565 1.107976 2.732336 2.164891 4.229858 3.253604 3.094552 2.572223 0.000000 2.971870 2.181934 1.105421 2.875787 2.162362 4.212913 2.685121 2.527483 3.103333 1.769733 0.000000 4.757774 2.859045 2.225983 4.253551 1.102672 5.376931 2.121484 3.257583 2.600780 2.598128 3.125372 0.000000 2.592583 3.514419 4.747665 2.170762 6.019559 1.101314 7.101717 3.799563 3.764687 4.814915 4.971458 6.236838 0.000000 3.263678 2.751243 4.267643 2.188485 5.199044 1.104905 6.276579 2.773539 2.675175 4.603119 4.722683 5.246782 1.809250 0.000000 3.024602 3.009127 4.294796 2.159662 5.433507 1.107917 6.284982 2.771864 3.544243 4.757844 4.315905 5.825612 1.790694 1.779854 0.000000 6.405508 4.527667 3.547436 5.956534 2.146077 7.074571 1.095849 4.486887 4.680545 4.173764 3.777722 2.465155 8.033094 7.066489 7.204464 0.000000 5.442709 3.964214 2.822818 5.147836 2.145068 6.321871 1.097330 3.875898 4.549685 3.562884 2.498904 3.110960 7.234064 6.581373 6.286889 1.867868 0.000000 7.2571843 1.0925450 1.0013983 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 1953 NPrTT= 9768 LenC2= 1884 LenP2D= 6959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 2.93D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -309.204735681116 -309.219952765690 -0.015217084574 -309.357178894840 -0.137226129151 -309.361449673980 -0.004270779140 -309.411018259917 -0.049568585936 -309.413297739646 -0.002279479729 -309.413429551353 -0.000131811707 -309.413450280036 -0.000020728683 -309.413511660779 -0.000061380743 -309.413511568576 0.000000092203 -309.413511713662 -0.000000145086 -309.413511732582 -0.000000018919 -309.413511734635 -0.000000002053 -309.413511734701 -0.000000000066 -309.413511734704 -0.000000000003 -309.413511735 15 3.082212995858e+02 -1.286167472225e+03 3.858185245040e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9348065. IVT= 45584 IEndB= 45584 NGot= 13421772800 MDV= 13413340657 LenX= 13413340657 LenY= 13413332116 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.08871655e-02 -1.15066766e+00 1.05255178e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002439225 0.043471956 -0.001266778 -0.002382481 0.008573552 0.001101822 0.004457595 -0.000011405 0.001315360 0.001086834 -0.029459910 0.001586991 -0.008780478 0.003058026 0.002548988 -0.004778249 0.003203493 -0.001032914 0.012343297 -0.001695562 -0.006047545 0.002043576 -0.007441898 -0.003577540 0.000316376 -0.008353194 0.003814861 -0.004681662 0.004436473 0.004848130 0.000485128 0.002686028 -0.003411913 -0.000591168 -0.005690528 0.008365577 -0.004678781 0.002418855 -0.000507200 -0.000928914 -0.008460506 0.004314447 -0.000147604 -0.008827178 -0.003846597 0.008189165 -0.002477671 -0.001294241 0.000486592 0.004569470 -0.006911447 0.043471956 0.008732530 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -309.418045025430 -309.418057165675 -0.000012140245 -309.418056913355 0.000000252320 -309.418057260395 -0.000000347040 -309.418057270275 -0.000000009880 -309.418057270888 -0.000000000613 -309.418057270987 -0.000000000099 -309.418057270999 -0.000000000013 -309.418057271001 -0.000000000001 -309.418057271 9 3.077995444126e+02 -1.277339231240e+03 3.816669312859e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9347304. IVT= 45584 IEndB= 45584 NGot= 13421772800 MDV= 13413340657 LenX= 13413340657 LenY= 13413332116 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= 4095 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 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 -18.758662 -9.994784 -9.912883 -9.906845 -9.904285 -9.900019 -9.891423 -0.954124 -0.733881 -0.693675 -0.658217 -0.583648 -0.498677 -0.474318 -0.432058 -0.418138 -0.406717 -0.384854 -0.378457 -0.360536 -0.338881 -0.328821 -0.314940 -0.300345 -0.298129 -0.227454 -0.201402 -0.065546 -0.023075 0.077504 0.096155 0.114489 0.120602 0.129062 0.134352 0.152059 0.153744 0.167603 0.173117 0.179218 0.201923 0.218212 0.227787 0.242689 0.249720 0.255355 0.287360 0.294064 0.311101 0.317656 0.328285 0.351446 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2.981633 2.803650 2.529054 2.584990 2.563594 2.634812 2.608268 2.628718 2.566253 2.793771 2.752270 5.100299 57.409562 57.403018 57.405908 57.384622 57.383366 57.393552 105.846621 3.077995444126D+02 PT1600.200S 2017-04-16T02:25:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C C C C C C H H H H H H H H H H -0.192828 -0.480185 -0.457676 0.215893 -0.048404 -0.767158 -0.603969 0.248824 0.231233 0.228294 0.230782 0.221767 0.257198 0.233950 0.234410 0.218714 0.229156 0.00000 -9.90002 -9.89142 -0.95412 -0.73388 -0.69367 -0.65822 -0.58365 -0.49868 -0.47432 -0.43206 -0.41814 -0.40672 -0.38485 -0.37846 -0.36054 -0.33888 -0.32882 -0.31494 -0.30035 -0.29813 -0.22745 -0.20140 -0.06555 -0.02307 0.07750 0.09616 0.11449 0.12060 0.12906 0.13435 0.15206 0.15374 0.16760 0.17312 0.17922 0.20192 0.21821 0.22779 0.24269 0.24972 0.25535 0.28736 0.29406 0.31110 0.31766 0.32829 0.35145 0.37085 0.38345 0.40603 0.41715 0.43472 0.46654 0.48193 0.51048 0.53196 0.58314 0.60999 0.65302 0.70299 0.76135 0.83647 0.84001 0.87137 0.89079 0.94338 0.96817 1.00534 1.04659 1.07248 1.09131 1.11308 1.16028 1.20366 1.25470 1.32750 1.38907 1.61941 22.37269 22.44763 22.57895 22.60927 22.66001 22.68859 41.51842 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 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 -18.75866 -9.99478 -9.91288 -9.90685 -9.90429 -9.90002 -9.89142 -0.95412 -0.73388 -0.69367 -0.65822 -0.58365 -0.49868 -0.47432 -0.43206 -0.41814 -0.40672 -0.38485 -0.37846 -0.36054 -0.33888 -0.32882 -0.31494 -0.30035 -0.29813 -0.22745 -0.20140 -0.06555 -0.02307 0.07750 0.09616 0.11449 0.12060 0.12906 0.13435 0.15206 0.15374 0.16760 0.17312 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70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 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 H 1S|2S|9 H 1S|2S|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 1.13256 0.85915 0.97837 0.86738 1.34417 1.06946 0.94931 0.44149 0.21887 0.35186 1.17429 0.81418 0.72890 0.63502 0.85766 0.89858 0.91684 0.06553 0.16397 0.23446 1.17426 0.81425 0.72664 0.64580 0.85431 0.88715 0.93668 0.07274 0.11749 0.21808 1.17473 0.81394 0.79759 0.34404 0.92616 0.85623 0.63973 0.05070 0.00119 0.16237 1.17451 0.81415 0.76193 0.44528 0.89138 0.77859 0.89238 -0.00229 0.18434 0.09158 1.17421 0.81429 0.72793 0.71329 0.90201 0.91273 0.91987 0.18638 0.19645 0.21820 1.17446 0.81430 0.75470 0.58549 0.91430 0.79906 0.89470 0.17504 0.28098 0.20000 0.50804 0.24830 0.50553 0.26004 0.50623 0.25833 0.51173 0.26958 0.51542 0.27542 0.50526 0.23801 0.50659 0.26211 0.50175 0.25683 0.51315 0.27131 0.51271 0.26731 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C C C C C C H H H H H H H H H H -0.212618 -0.489430 -0.447395 0.233325 -0.031845 -0.765365 -0.593030 0.243657 0.234430 0.235440 0.218690 0.209164 0.256733 0.231298 0.241413 0.215544 0.219987 0.00000 3.36228469e-02 -1.17413613e+00 -1.01215220e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0855 -2.9844 -0.2573 2.9966 -43.6456 -47.2832 -41.1340 5.3539 0.8950 -1.8407 0.3753 -3.2623 2.8870 5.3539 0.8950 -1.8407 -4.8771 1.7843 -5.3454 2.1461 -13.8575 -5.2573 -0.1479 1.8816 -1.3356 -2.7212 -1227.7912 -200.5742 -89.0736 -20.7493 6.4956 -1.0065 -8.2503 14.0883 -7.5072 -270.8930 -223.3201 -44.8797 -13.3577 6.5523 -1.3445 0 -309.4180573 1.859E-9 2.491E-5 0.2790462,-2.4254271,2.1463809,3.9804935,0.6654218,-1.3685401 C01 [X(C6H10O1)] 0.0336228 -1.1741361 -0.1012152 @ 0.000021435 0.000107365 0.000012672 -0.000020436 -0.000042842 0.000025849 0.000036806 0.000041312 -0.000017556 -0.000054221 -0.000028311 -0.000026955 -0.000020461 0.000008918 0.000021475 -0.000020237 0.000004598 0.000035878 0.000025165 0.000006342 -0.000014351 0.000013648 -0.000019087 -0.000007356 0.000016029 0.000003710 -0.000014183 -0.000018137 0.000001287 0.000013501 0.000000957 -0.000011188 0.000000337 -0.000003673 0.000001723 0.000010013 0.000003212 0.000007225 0.000009382 -0.000003062 -0.000026210 -0.000005565 0.000014885 -0.000030070 -0.000025706 0.000012429 -0.000015858 -0.000005620 -0.000004339 -0.000008913 -0.000011813 88.06360000000001 AuxInfo=1/0/N:7,6,5,3,2,4,1/CRV:1.3,3.3,6.3,7.1/rA:17O1CCC3C3CC3HHHHHHHHHH/rB:;s2;s1s2;s3;s4;s5;s2;s2;s3;s3;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000007989 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 88.06360000000001 0 1 AuxInfo=1/0/N:7,6,5,3,2,4,1/CRV:1.3,3.3,6.3,7.1/rA:17O1CCC3C3CC3HHHHHHHHHH/rB:;s2;s1s2;s3;s4;s5;s2;s2;s3;s3;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18337.inp" -scrdir="/scratch/" chk=000007989-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 000007989 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (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| 0.000180 0.000043 0.011349 0.004430 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.849757e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 278.4546947690 90 208 90 27 27 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:7,6,5,3,2,4,1/CRV:1.3,3.3,6.3,7.1/rA:17O1CCC3C3CC3HHHHHHHHHH/rB:;s2;s1s2;s3;s4;s5;s2;s2;s3;s3;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.445600 0.000000 2.859757 1.546128 0.000000 1.259446 1.532471 2.580022 0.000000 4.337581 2.537239 1.513148 3.911304 0.000000 2.434879 2.598674 3.959317 1.525688 5.134343 0.000000 5.387832 3.638869 2.551592 4.993053 1.356954 6.169678 0.000000 3.234203 1.108452 2.202401 2.166612 2.846246 2.734227 3.655207 0.000000 3.065657 1.112305 2.193497 2.140696 2.733651 2.912440 3.973914 1.763623 0.000000 2.596432 2.162565 1.107976 2.732337 2.164891 4.229858 3.253604 3.094553 2.572223 0.000000 2.971870 2.181934 1.105422 2.875788 2.162362 4.212913 2.685121 2.527483 3.103333 1.769734 0.000000 4.757775 2.859046 2.225984 4.253552 1.102672 5.376931 2.121484 3.257584 2.600780 2.598128 3.125373 0.000000 2.592583 3.514419 4.747665 2.170762 6.019559 1.101315 7.101718 3.799564 3.764687 4.814915 4.971458 6.236839 0.000000 3.263679 2.751244 4.267643 2.188485 5.199044 1.104905 6.276580 2.773540 2.675176 4.603120 4.722684 5.246783 1.809250 0.000000 3.024601 3.009127 4.294795 2.159661 5.433507 1.107917 6.284982 2.771864 3.544243 4.757844 4.315905 5.825612 1.790694 1.779855 0.000000 6.405508 4.527667 3.547436 5.956534 2.146077 7.074570 1.095849 4.486886 4.680545 4.173764 3.777722 2.465154 8.033094 7.066489 7.204463 0.000000 5.442709 3.964215 2.822818 5.147836 2.145069 6.321870 1.097330 3.875898 4.549685 3.562884 2.498904 3.110960 7.234064 6.581374 6.286888 1.867868 0.000000 C6H10O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:7,6,5,3,2,4,1/CRV:1.3,3.3,6.3,7.1/rA:17O1CCC3C3CC3HHHHHHHHHH/rB:;s2;s1s2;s3;s4;s5;s2;s2;s3;s3;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;; 7.2571849 1.0925449 1.0013983 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= 1953 NPrTT= 9768 LenC2= 1884 LenP2D= 6959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 2.93D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -309.216776515974 -309.283765355349 -0.066988839375 -309.340425286778 -0.056659931429 -309.016798473137 0.323626813642 -309.391858177299 -0.375059704163 -309.417756357302 -0.025898180002 -309.417992463491 -0.000236106189 -309.418002165231 -0.000009701740 -309.418007749166 -0.000005583934 -309.418064001410 -0.000056252244 -309.418063974758 0.000000026652 -309.418064033285 -0.000000058527 -309.418064041727 -0.000000008442 -309.418064043621 -0.000000001895 -309.418064043652 -0.000000000031 -309.418064043655 -0.000000000002 -309.418064044 16 3.077995547356e+02 -1.277339271513e+03 3.816669579646e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9345836. IVT= 44116 IEndB= 44116 NGot= 939524096 MDV= 931093421 LenX= 931093421 LenY= 931084880 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= 4095 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9340853. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.15D-15 1.85D-09 XBig12= 1.00D+02 5.37D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.15D-15 1.85D-09 XBig12= 3.70D+01 1.88D+00. 51 vectors produced by pass 2 Test12= 3.15D-15 1.85D-09 XBig12= 4.44D-02 4.60D-02. 51 vectors produced by pass 3 Test12= 3.15D-15 1.85D-09 XBig12= 2.57D-05 1.18D-03. 20 vectors produced by pass 4 Test12= 3.15D-15 1.85D-09 XBig12= 7.47D-10 3.43D-06. 2 vectors produced by pass 5 Test12= 3.15D-15 1.85D-09 XBig12= 1.50D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 226 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.804 2.489 58.945 -5.835 1.367 53.889 125.535 11.523 110.652 -18.153 1.744 93.132 (Enter /mnt/data/applications/G09/g09/l716.exe) PT261.600S 2017-04-16T02:26:43.000+02:00 -18.75866 -9.99478 -9.91288 -9.90684 -9.90428 -9.90002 -9.89142 -0.95412 -0.73388 -0.69368 -0.65822 -0.58365 -0.49868 -0.47432 -0.43206 -0.41814 -0.40672 -0.38485 -0.37846 -0.36054 -0.33888 -0.32882 -0.31494 -0.30034 -0.29813 -0.22745 -0.20140 -0.06554 -0.02308 0.07750 0.09616 0.11449 0.12060 0.12906 0.13435 0.15207 0.15374 0.16760 0.17311 0.17922 0.20192 0.21821 0.22778 0.24269 0.24972 0.25537 0.28738 0.29406 0.31111 0.31765 0.32830 0.35144 0.37085 0.38346 0.40601 0.41717 0.43473 0.46655 0.48193 0.51048 0.53196 0.58314 0.60999 0.65302 0.70298 0.76134 0.83646 0.84001 0.87138 0.89079 0.94338 0.96816 1.00534 1.04659 1.07248 1.09131 1.11307 1.16028 1.20365 1.25470 1.32751 1.38907 1.61941 22.37269 22.44763 22.57895 22.60927 22.66001 22.68859 41.51842 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C C C C C C H H H H H H H H H H -0.212624 -0.489385 -0.447434 0.233323 -0.031845 -0.765350 -0.593012 0.243647 0.234428 0.235452 0.218695 0.209153 0.256727 0.231295 0.241410 0.215544 0.219979 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O C C C C C C -0.212624 -0.011310 0.006713 0.233323 0.177307 -0.035919 -0.157490 0.00000 -1.79015981e-02 -1.17841777e+00 -3.20390861e-02 8.88038146e+01 2.48946736e+00 5.89448761e+01 -5.83533370e+00 1.36719229e+00 5.38892059e+01 -16.8964 -2.8663 0.0005 0.0008 0.0009 6.8002 45.8041 62.4142 89.8598 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 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 45.7134 62.3936 89.8169 108.4985 164.7501 300.1221 348.0321 426.6131 469.3990 573.3757 627.4715 743.9905 817.4996 902.9895 919.6575 942.9214 968.0953 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