Gaussian 09 GINC-KIMIK2033 CBGUSER 000058049 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.17349999999993 0 1 AuxInfo=1/0/N:10,11,12,13,7,8,9,14,6,5,4,3,2,1/E:(1,2,3)/CRV:7.3,8.3,10.2,12.1/rA:30SOO1NN2CCCC3CCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s2;s4;s1s7;s1s4s5;s6;s6;s6;s4;s2s3s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26649.inp" -scrdir="/scratch/" chk=000058049.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000058049 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 13 13 13 8 9 6 14 14 7 9 13 9 14 10 11 12 8 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.8214 1.7666 1.4321 1.3683 1.2269 1.4581 1.3778 1.4474 1.2893 1.3753 1.5279 1.5272 1.5281 1.5252 1.0968 1.0953 1.0947 1.0932 1.0962 1.0967 1.0929 1.0961 1.096 1.0949 1.092 1.0969 1.0954 1.0944 1.0948 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 8 6 7 7 9 9 2 2 2 10 10 11 4 4 4 8 8 15 1 1 1 7 7 17 1 1 4 6 6 6 19 19 20 6 6 6 22 22 23 6 6 6 25 25 26 4 4 4 28 28 29 2 2 3 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 9 14 9 13 13 14 10 11 12 11 12 12 8 15 16 15 16 16 7 17 18 17 18 18 4 5 5 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 3 5 5 92.0487 115.9389 115.6304 118.8557 123.845 117.625 108.5562 107.5332 108.559 110.6075 110.8923 110.5856 106.6673 109.4623 111.808 110.5284 110.4071 107.9819 104.9086 108.2291 111.7001 110.6311 112.2549 109.0083 110.5689 119.3079 130.1229 111.0418 110.3808 114.5426 107.7821 107.2587 105.4751 110.7483 110.7396 111.8789 106.3945 108.4383 108.4466 115.2936 110.087 110.891 105.6018 107.204 107.3494 110.2152 110.8885 111.0992 108.555 108.4441 107.5414 124.0042 108.8858 127.1099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 9 9 9 8 8 14 14 14 6 6 9 9 9 13 13 13 7 7 13 13 7 7 7 9 9 9 14 14 9 9 2 2 2 11 11 11 12 12 12 2 2 2 10 10 10 12 12 12 2 2 2 10 10 10 11 11 11 4 4 4 15 15 15 16 16 16 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 9 9 6 6 6 14 14 7 7 7 7 7 7 9 9 9 9 13 13 13 13 13 13 9 9 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 7 17 18 4 5 10 11 12 3 5 8 15 16 8 15 16 1 5 1 5 28 29 30 28 29 30 1 4 2 3 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 17 18 1 17 18 1 17 18 25.1387 -92.9979 146.9933 -10.8541 169.3053 59.9953 179.692 -60.6357 0.0053 179.9196 27.5856 -92.0204 148.3717 -166.5622 73.8317 -45.7762 -8.28 171.5382 -173.3433 6.475 -85.2365 154.5325 34.9924 79.3766 -40.8544 -160.3945 -0.2064 179.9888 -89.9056 90.0053 43.9096 163.3812 -77.7666 -73.8478 45.6238 164.4759 163.0858 -77.4426 41.4096 58.6267 -59.1602 179.731 177.0091 59.2222 -61.8866 -59.7468 -177.5337 61.3575 72.0055 -168.6838 -50.0355 -47.1691 72.1417 -169.21 -170.2481 -50.9373 67.711 -32.7098 83.7862 -154.2015 86.2038 -157.3002 -35.2879 -154.3877 -37.8917 84.1207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 180 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 30 30 30 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= 7260 NPrTT= 35852 LenC2= 6661 LenP2D= 21598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.86D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00312 0.00398 0.00524 0.00587 0.01122 0.01357 0.01640 0.01705 0.02949 0.03222 0.03885 0.04053 0.04256 0.04811 0.05393 0.05573 0.05614 0.05659 0.05687 0.05738 0.05787 0.05991 0.06302 0.07528 0.07888 0.08512 0.08808 0.09360 0.10314 0.10857 0.11620 0.14861 0.15849 0.15925 0.15996 0.15999 0.16007 0.16009 0.16022 0.16034 0.16093 0.16162 0.16318 0.16755 0.18668 0.19231 0.21637 0.21746 0.23888 0.24632 0.25186 0.25478 0.26973 0.28997 0.29300 0.29645 0.30190 0.31898 0.33744 0.34008 0.34053 0.34074 0.34117 0.34129 0.34156 0.34193 0.34240 0.34268 0.34297 0.34351 0.34366 0.34445 0.34590 0.34767 0.35955 0.36880 0.38667 0.44531 0.49905 0.51891 0.56324 0.73291 0.89803 RFO step: Lambda=-8.79046882D-08. 1 2 3 0.00146582 0.00000306 0.00000000 0.00000291 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.61151 3.52953 2.88105 2.62516 2.40027 2.79112 2.60289 2.77673 2.48680 2.64108 2.91469 2.90754 2.91426 2.90634 2.09933 2.08860 2.08021 2.07758 2.08746 2.08933 2.08117 2.08551 2.08554 2.08781 2.08098 2.08931 2.08741 2.09383 2.07932 2.08905 1.55508 2.09786 2.04182 2.09261 2.12512 2.10446 1.91130 1.77334 1.91211 1.94550 1.96554 1.94621 1.87103 1.91786 1.90914 1.93654 1.94105 1.88826 1.84591 1.88326 1.88880 1.95642 1.95831 1.92662 1.93640 2.22145 2.12532 1.92546 1.90903 1.93760 1.88849 1.90303 1.89937 1.92859 1.92836 1.91971 1.88999 1.89837 1.89809 1.93631 1.90921 1.92556 1.89957 1.90371 1.88866 1.93464 1.88168 1.92499 1.90426 1.90018 1.91801 2.17953 1.90087 2.20268 0.42291 -1.67368 2.52460 -0.16994 2.96582 1.08413 -3.13993 -1.07964 -0.00040 -3.12728 0.49479 -1.61132 2.60135 -2.87457 1.30250 -0.76801 -0.15908 2.98797 -3.06837 0.07869 -1.00369 -3.08685 1.10209 1.89898 -0.18417 -2.27842 0.02795 -3.12005 -3.02230 0.13426 0.94276 3.01807 -1.16888 -1.00561 1.06970 -3.11725 3.07489 -1.13299 0.96325 1.05027 -1.04105 -3.13674 3.08460 0.99328 -1.10240 -0.98531 -3.07663 1.11087 1.16231 -3.02508 -0.94939 -0.96936 1.12644 -3.08106 3.11153 -1.07586 0.99982 -0.57051 1.47751 -2.62621 1.52371 -2.71145 -0.53199 -2.65672 -0.60870 1.57077 -0.00009 -0.00001 0.00000 -0.00004 0.00002 0.00002 0.00002 -0.00001 -0.00006 0.00000 -0.00003 0.00001 0.00000 -0.00002 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-0.00078 0.00014 -0.00004 0.00065 0.00047 -0.00184 -0.00185 -0.00184 -0.00235 -0.00237 -0.00236 0.00019 0.00040 0.00014 0.00006 -0.00047 -0.00050 -0.00051 -0.00037 -0.00040 -0.00041 -0.00059 -0.00062 -0.00062 -0.00124 -0.00126 -0.00132 -0.00133 -0.00135 -0.00141 -0.00114 -0.00116 -0.00121 -0.00107 -0.00132 -0.00120 -0.00096 -0.00121 -0.00109 -0.00118 -0.00143 -0.00131 0.00024 0.00015 0.00028 0.00034 0.00024 0.00037 0.00027 0.00018 0.00031 -0.00038 -0.00002 -0.00001 -0.00004 0.00004 0.00010 0.00015 -0.00007 -0.00006 0.00004 -0.00001 0.00004 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00004 0.00013 -0.00018 0.00000 0.00000 -0.00011 0.00008 -0.00002 0.00005 0.00000 -0.00007 -0.00003 -0.00012 0.00003 0.00002 -0.00004 0.00004 0.00008 0.00001 0.00013 0.00007 -0.00007 -0.00006 -0.00006 -0.00005 -0.00014 0.00019 0.00006 -0.00005 -0.00003 0.00003 0.00005 -0.00007 -0.00005 -0.00004 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-0.00015 -0.00020 3.61130 3.52916 2.88132 2.62504 2.40036 2.79117 2.60300 2.77666 2.48680 2.64107 2.91457 2.90752 2.91417 2.90630 2.09931 2.08858 2.08020 2.07757 2.08744 2.08934 2.08116 2.08549 2.08553 2.08781 2.08098 2.08933 2.08738 2.09388 2.07930 2.08900 1.55513 2.09800 2.04163 2.09254 2.12508 2.10446 1.91131 1.77323 1.91208 1.94559 1.96553 1.94626 1.87096 1.91793 1.90913 1.93652 1.94103 1.88831 1.84588 1.88331 1.88884 1.95641 1.95830 1.92660 1.93647 2.22134 2.12536 1.92555 1.90894 1.93763 1.88851 1.90307 1.89929 1.92849 1.92843 1.91972 1.89003 1.89834 1.89810 1.93627 1.90925 1.92568 1.89942 1.90369 1.88871 1.93493 1.88171 1.92481 1.90402 1.90016 1.91812 2.17957 1.90088 2.20263 0.42295 -1.67364 2.52462 -0.16972 2.96609 1.08336 -3.14065 -1.08038 -0.00002 -3.12690 0.49521 -1.61087 2.60171 -2.87552 1.30158 -0.76902 -0.15951 2.98750 -3.06738 0.07963 -1.00740 -3.09044 1.09845 1.89382 -0.18923 -2.28353 0.02834 -3.11961 -3.02172 0.13483 0.94246 3.01779 -1.16931 -1.00583 1.06949 -3.11760 3.07455 -1.13332 0.96278 1.04902 -1.04233 -3.13808 3.08335 0.99200 -1.10376 -0.98648 -3.07783 1.10960 1.16169 -3.02588 -0.95004 -0.96996 1.12565 -3.08169 3.11078 -1.07680 0.99905 -0.57076 1.47730 -2.62647 1.52349 -2.71163 -0.53222 -2.65691 -0.60885 1.57056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000015 0.008329 0.001466 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.783665e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 13 13 13 8 9 6 14 14 7 9 13 9 14 10 11 12 8 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.9111 1.8677 1.5246 1.3892 1.2702 1.477 1.3774 1.4694 1.316 1.3976 1.5424 1.5386 1.5422 1.538 1.1109 1.1052 1.1008 1.0994 1.1046 1.1056 1.1013 1.1036 1.1036 1.1048 1.1012 1.1056 1.1046 1.108 1.1003 1.1055 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 8 6 7 7 9 9 2 2 2 10 10 11 4 4 4 8 8 15 1 1 1 7 7 17 1 1 4 6 6 6 19 19 20 6 6 6 22 22 23 6 6 6 25 25 26 4 4 4 28 28 29 2 2 3 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 9 14 9 13 13 14 10 11 12 11 12 12 8 15 16 15 16 16 7 17 18 17 18 18 4 5 5 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 3 5 5 89.0994 120.1986 116.9876 119.8974 121.7604 120.5766 109.5096 101.6048 109.5561 111.4689 112.6173 111.5099 107.2019 109.8851 109.3858 110.9558 111.2139 108.1895 105.7626 107.903 108.2205 112.0946 112.2029 110.3875 110.9478 127.2797 121.7717 110.3207 109.3792 111.0162 108.2028 109.0357 108.8261 110.5002 110.487 109.9911 108.2885 108.7686 108.7528 110.9425 109.3898 110.3263 108.8376 109.0744 108.2122 110.8467 107.812 110.2936 109.1062 108.872 109.8936 124.8779 108.9119 126.2043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 9 9 9 8 8 14 14 14 6 6 9 9 9 13 13 13 7 7 13 13 7 7 7 9 9 9 14 14 9 9 2 2 2 11 11 11 12 12 12 2 2 2 10 10 10 12 12 12 2 2 2 10 10 10 11 11 11 4 4 4 15 15 15 16 16 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 9 9 6 6 6 14 14 7 7 7 7 7 7 9 9 9 9 13 13 13 13 13 13 9 9 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 7 17 18 4 5 10 11 12 3 5 8 15 16 8 15 16 1 5 1 5 28 29 30 28 29 30 1 4 2 3 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 17 18 1 17 18 1 17 24.2312 -95.895 144.6486 -9.7366 169.9289 62.1161 -179.9046 -61.859 -0.0231 -179.1799 28.3493 -92.3219 149.0464 -164.7007 74.628 -44.0037 -9.1148 171.1982 -175.8044 4.5087 -57.5075 -176.8633 63.1452 108.8036 -10.5522 -130.5437 1.6016 -178.7658 -173.1648 7.6925 54.0162 172.9225 -66.972 -57.6172 61.2891 -178.6055 176.1781 -64.9156 55.1899 60.1759 -59.6478 -179.7219 176.7348 56.911 -63.1631 -56.4541 -176.2779 63.648 66.5957 -173.3241 -54.3962 -55.54 64.5402 -176.5319 178.2774 -61.6424 57.2855 -32.6879 84.6553 -150.4705 87.302 -155.3548 -30.4806 -152.219 -34.8758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.17349999999993 AuxInfo=1/0/N:10,11,12,13,7,8,9,14,6,5,4,3,2,1/E:(1,2,3)/CRV:7.3,8.3,10.2,12.1/rA:30SOO1NN2CCCC3CCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s2;s4;s1s7;s1s4s5;s6;s6;s6;s4;s2s3s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.266069 0.000000 3.299531 2.292437 0.000000 2.594145 4.229797 4.416444 0.000000 2.648234 2.232053 2.330883 2.418721 0.000000 4.158386 1.432094 2.694504 5.575175 3.557614 0.000000 2.659549 5.203709 5.293179 1.458117 3.650539 6.425164 0.000000 1.821394 4.769665 5.039112 2.393346 3.829449 5.779890 1.525214 0.000000 1.766614 2.968754 3.102429 1.377802 1.289311 4.264106 2.400518 2.582337 0.000000 5.248675 2.403770 2.766098 6.405258 4.093886 1.527920 7.408349 6.955190 5.083017 0.000000 5.067926 2.387683 4.191931 6.381732 4.604923 1.527209 7.190941 6.449775 5.203499 2.511870 0.000000 3.790995 2.403955 2.777748 5.811965 4.096561 1.528093 6.368572 5.475932 4.483619 2.516912 2.511681 0.000000 3.999520 5.034702 5.192720 1.447365 3.025023 6.446956 2.501595 3.751549 2.492893 7.073937 7.223791 6.912077 0.000000 2.810298 1.368302 1.226904 3.617495 1.375336 2.374320 4.634908 4.423983 2.279979 2.857288 3.663598 2.863491 4.388927 0.000000 3.093619 5.815693 5.476852 2.096370 4.092743 6.988166 1.096794 2.168520 2.925290 7.854661 7.909302 6.812305 2.882202 5.032454 0.000000 3.613132 5.983412 6.300138 2.124279 4.480939 7.240818 1.095348 2.165902 3.284097 8.274783 7.860138 7.261939 2.722982 5.546313 1.773277 0.000000 2.400711 4.828510 5.561551 2.848864 4.212899 5.815042 2.168266 1.094739 3.057723 7.115926 6.228827 5.616407 4.105818 4.782533 3.052204 2.387633 0.000000 2.446397 5.618954 5.657644 3.328218 4.747570 6.494150 2.187275 1.093156 3.520574 7.673820 7.194794 5.964234 4.626143 5.218621 2.404650 2.693045 1.781291 0.000000 5.638424 2.557321 3.139342 6.354839 3.991515 2.176915 7.510418 7.245713 5.128234 1.096205 2.885017 3.458770 6.815120 3.000609 7.993069 8.313586 7.374733 8.066219 0.000000 6.149460 3.342288 3.750511 7.453538 5.175607 2.168960 8.411827 7.859093 6.124614 1.096689 2.652245 2.912519 8.150185 3.922633 8.872467 9.270632 7.966299 8.534029 1.771634 0.000000 5.204576 2.863819 2.253581 6.408669 4.080650 2.217228 7.376120 6.983932 5.069523 1.092874 3.481033 2.698568 7.075435 2.799770 7.674366 8.322385 7.307132 7.624513 1.762642 1.742610 0.000000 4.723136 2.639350 4.615840 6.107581 4.697436 2.172529 6.761269 5.896023 5.039756 3.470235 1.096107 2.763295 7.047455 3.941625 7.557309 7.345553 5.532522 6.614174 3.848537 3.698342 4.345014 0.000000 5.615974 2.643410 4.612175 6.514335 4.700909 2.172359 7.469174 6.903136 5.427296 2.759252 1.096026 3.470194 7.165265 3.941753 8.237602 8.064205 6.632782 7.750524 2.702895 2.928150 3.823366 1.755247 0.000000 5.907966 3.357508 4.846616 7.410452 5.589308 2.185708 8.165943 7.334764 6.195238 2.797116 1.094873 2.792586 8.287709 4.528226 8.849699 8.859708 7.120135 7.999553 3.323548 2.491532 3.732697 1.777453 1.777480 0.000000 3.699306 2.827435 2.229645 5.752717 4.018194 2.225595 6.278784 5.477831 4.409082 2.746870 3.494279 1.091953 6.840965 2.753524 6.552366 7.262100 5.824752 5.876867 3.701588 3.239215 2.472933 3.817122 4.357371 3.766524 0.000000 4.787817 3.349617 3.721555 6.891070 5.175968 2.165570 7.396615 6.413894 5.573637 2.863227 2.685412 1.096928 8.001234 3.914197 7.838744 8.272627 6.496050 6.824904 3.897832 2.836823 3.097773 2.997675 3.719758 2.514202 1.743533 0.000000 3.155973 2.596918 3.244679 5.380377 4.078324 2.174584 5.743859 4.681663 4.155701 3.467617 2.830530 1.095421 6.607609 3.090373 6.248226 6.581974 4.735619 5.114863 4.289537 3.921448 3.699921 2.639713 3.809867 3.243005 1.760650 1.766303 0.000000 4.415128 5.516169 5.228631 2.094596 3.328887 6.881041 2.977390 4.304504 2.941778 7.339366 7.822097 7.283944 1.094421 4.638709 2.957238 3.327572 4.862756 5.042979 7.080179 8.434323 7.186797 7.750540 7.793001 8.854330 7.056027 8.380317 7.072384 0.000000 4.400349 4.670480 5.091203 2.103211 2.823674 6.095577 3.390383 4.426017 2.715065 6.623564 6.774456 6.791061 1.094825 4.175469 3.899501 3.601257 4.625653 5.403182 6.221178 7.682602 6.724180 6.678301 6.567057 7.851654 6.813557 7.859139 6.593202 1.777348 0.000000 4.674701 5.920992 6.237083 2.105733 4.040033 7.339369 2.648539 4.010877 3.370548 8.055231 7.995566 7.788926 1.094745 5.391537 3.065845 2.411144 4.222137 4.811820 7.786895 9.116354 8.112374 7.714668 7.910163 9.073365 7.775959 8.866164 7.387704 1.776046 1.766234 0.000000 1.2733386 0.3551668 0.3243357 -10.02747 -10.00287 -9.96177 -9.95097 -9.94459 -9.93573 -9.87338 -9.86106 -9.86037 -7.70345 -5.72629 -5.72128 -5.71217 -1.02009 -0.93186 -0.92428 -0.85372 -0.76862 -0.72626 -0.69104 -0.65720 -0.61479 -0.61184 -0.59854 -0.57783 -0.52433 -0.49061 -0.47165 -0.44660 -0.44063 -0.42583 -0.40778 -0.40030 -0.39971 -0.38861 -0.38293 -0.37145 -0.36099 -0.35590 -0.35416 -0.33737 -0.33299 -0.32296 -0.30827 -0.30397 -0.29253 -0.28716 -0.27827 -0.23716 -0.23281 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6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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0.51280 0.25944 0.51485 0.24355 0.50991 0.22164 0.51487 0.26574 4.7088 2.3018 2.1479 5.6643 -65.3849 -89.4027 -97.7049 0.7512 -0.0680 -1.8642 18.7793 -5.2385 -13.5408 0.7512 -0.0680 -1.8642 45.8205 -28.3954 16.0102 13.8092 -4.3292 12.9917 3.0277 -8.8886 6.4936 -1.0408 -3261.4503 -810.3531 -467.6256 -25.7723 41.6498 6.8597 10.8747 13.9466 13.6362 -682.8498 -670.0328 -210.8951 -5.9156 6.4765 -10.0712 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.17349999999993 AuxInfo=1/0/N:10,11,12,13,7,8,9,14,6,5,4,3,2,1/E:(1,2,3)/CRV:7.3,8.3,10.2,12.1/rA:30SOO1NN2CCCC3CCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s2;s4;s1s7;s1s4s5;s6;s6;s6;s4;s2s3s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.546538 0.000000 2.812679 2.358196 0.000000 2.687974 4.613206 4.198152 0.000000 2.863168 2.267513 2.379848 2.353239 0.000000 5.559743 1.524589 2.895510 6.060384 3.711516 0.000000 2.759473 5.916863 5.050610 1.476998 3.661254 7.291095 0.000000 1.911131 6.023783 4.649613 2.427029 3.953500 7.224055 1.537971 0.000000 1.867749 3.507708 2.823031 1.377391 1.315957 4.859607 2.434162 2.651170 0.000000 5.783827 2.504790 3.049891 6.560391 4.306646 1.542389 7.659504 7.562299 5.320563 0.000000 6.857154 2.373903 4.345969 6.907033 4.600233 1.538606 8.261108 8.383161 5.871375 2.546248 0.000000 5.611364 2.505323 3.046526 6.531724 4.317573 1.542163 7.648773 7.306271 5.265134 2.566464 2.546682 0.000000 4.110314 4.861864 5.107163 1.469382 2.848241 6.382700 2.550323 3.806532 2.487356 6.977330 6.930481 7.057067 0.000000 3.171073 1.389174 1.270166 3.634658 1.397597 2.526815 4.781703 4.734162 2.357152 3.069454 3.707760 3.068003 4.244255 0.000000 3.209962 6.327723 5.406078 2.128816 4.118975 7.673632 1.110916 2.195817 2.975189 7.845859 8.655060 8.173507 2.949994 5.190899 0.000000 3.719538 6.692629 6.008063 2.118201 4.439323 8.114438 1.105240 2.194785 3.299068 8.600250 8.988936 8.437446 2.726945 5.646829 1.795062 0.000000 2.481453 6.336388 5.055897 2.910232 4.358886 7.515419 2.202433 1.100799 3.148944 8.029283 8.635628 7.420328 4.180124 5.112958 3.091843 2.430905 0.000000 2.484966 6.877046 5.282364 3.352501 4.860094 8.003899 2.202718 1.099410 3.565449 8.184906 9.235647 8.076207 4.682587 5.537099 2.412103 2.763321 1.806563 0.000000 6.032931 2.705345 3.527514 6.477626 4.312586 2.186904 7.605712 7.705894 5.360632 1.104638 2.780331 3.519672 6.733075 3.314896 7.674888 8.542631 8.273824 8.316134 0.000000 6.763504 3.460707 3.987169 7.653663 5.385395 2.175564 8.741762 8.582797 6.397569 1.105628 2.795684 2.849049 8.067028 4.114769 8.929742 9.685681 9.021146 9.179815 1.790439 0.000000 5.087266 2.819859 2.418506 6.247114 4.148697 2.193223 7.189119 6.936048 4.945254 1.101310 3.507510 2.795639 6.874923 2.859493 7.340593 8.186831 7.442335 7.460299 1.796297 1.794757 0.000000 6.986499 2.596958 4.703040 6.827654 4.629644 2.185079 8.222668 8.373045 5.890219 3.505668 1.103603 2.773224 6.761179 3.926193 8.730958 8.843884 8.502914 9.303104 3.781397 3.815294 4.351935 0.000000 7.079788 2.592025 4.702086 6.840543 4.616781 2.184927 8.223725 8.525054 5.919342 2.775935 1.103623 3.505612 6.696147 3.922830 8.512984 8.946297 8.875272 9.364401 2.552384 3.126349 3.787078 1.788944 0.000000 7.720836 3.369138 5.071362 7.960277 5.630251 2.179504 9.285660 9.328412 6.873486 2.819072 1.104824 2.823688 8.027684 4.623590 9.667460 10.039293 9.572179 10.147631 3.163214 2.615713 3.827863 1.795321 1.795160 0.000000 4.885278 2.816245 2.410548 6.211274 4.154631 2.192014 7.172272 6.650243 4.879969 2.797009 3.507049 1.101205 6.950276 2.853055 7.685686 8.009530 6.773863 7.336072 3.798053 3.186429 2.574234 3.783439 4.350535 3.832224 0.000000 6.607026 3.461509 3.981330 7.627299 5.394057 2.175495 8.730603 8.345449 6.348233 2.846064 2.799304 1.105616 8.139604 4.112359 9.230470 9.533812 8.456226 9.075886 3.857342 2.683146 3.178536 3.126150 3.819727 2.624383 1.794791 0.000000 5.756315 2.709099 3.527701 6.433920 4.336137 2.186755 7.593328 7.281343 5.272746 3.519903 2.778392 1.104610 6.877409 3.317493 8.240055 8.268683 7.252355 8.140249 4.351794 3.858161 3.799244 2.546912 3.777911 3.165966 1.796621 1.790513 0.000000 4.647135 5.457323 5.675218 2.132027 3.514226 6.949779 2.836672 4.266633 3.150700 7.360438 7.469901 7.775484 1.108008 4.855646 2.815443 3.017582 4.821849 4.962811 6.970929 8.453530 7.251067 7.407024 7.098105 8.556164 7.667641 8.833865 7.701778 0.000000 4.378162 4.034976 4.729776 2.087812 2.353491 5.553186 3.446496 4.498346 2.542172 6.243264 5.954323 6.319877 1.100330 3.680190 3.860106 3.745163 4.831926 5.438978 5.978826 7.306208 6.285748 5.753356 5.687404 7.057721 6.356357 7.375668 6.118111 1.799036 0.000000 4.744893 5.633025 5.934914 2.123186 3.687184 7.152099 2.866717 4.110308 3.266557 7.886106 7.621210 7.710297 1.105475 5.069951 3.435715 2.608406 4.243222 5.004155 7.696996 8.960136 7.809910 7.314378 7.436711 8.722213 7.625856 8.799326 7.393692 1.800596 1.805718 0.000000 1.3418141 0.2934317 0.2569849 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7260 NPrTT= 35852 LenC2= 6504 LenP2D= 20925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.54D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1009.29098658068 -1009.20419481014 0.086791770533 -1009.51649784581 -0.312303035669 -1009.43995263669 0.076545209118 -1009.63626546856 -0.196312831870 -1009.67196592598 -0.035700457414 -1009.67404910332 -0.002083177341 -1009.67520106330 -0.001151959979 -1009.67522956533 -0.000028502035 -1009.67523378809 -0.000004222760 -1009.67543406328 -0.000200275189 -1009.67543415411 -0.000000090832 -1009.67543430819 -0.000000154076 -1009.67543440176 -0.000000093572 -1009.67543441549 -0.000000013728 -1009.67543441606 -0.000000000566 -1009.67543441612 -0.000000000059 -1009.67543441611 0.000000000008 -1009.67543441610 0.000000000003 -1009.67543442 19 1.006846487325e+03 -4.554816940293e+03 1.447858140922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.85258425e+00 9.05586980e-01 8.45032536e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018487582 0.040716184 -0.024021426 0.016444289 -0.005488397 0.028506992 -0.004535403 -0.009308848 -0.042988442 -0.002962092 -0.003444822 0.012085738 0.022741996 -0.028540630 0.005772806 -0.034043239 0.010539591 -0.017841467 0.003599312 0.003550936 -0.005003191 0.014467534 0.011139084 0.010925428 0.010176768 -0.009648602 0.005963057 -0.017446862 -0.007867719 -0.003709379 0.007678666 -0.001616911 0.007883627 -0.008516062 0.017520695 -0.005564976 -0.002826506 -0.009019111 0.000824765 0.004108890 -0.006219675 0.020632779 0.005616703 0.000196996 -0.008758426 0.003358868 -0.001959478 0.005302046 0.000439071 0.002642748 0.004670708 0.000205174 0.002052994 -0.004151398 0.000386980 -0.004237047 0.005349251 -0.006301128 0.001992106 0.003993198 0.005619125 0.001715308 -0.003145220 0.003394404 0.005506285 0.001068747 -0.001217916 -0.005800020 0.002904579 -0.004107692 0.001137430 -0.003446697 0.002422311 -0.006597643 -0.001935907 -0.006195954 0.003192003 0.002793874 0.004038264 0.004323616 0.004232551 0.002894765 -0.007923054 -0.006001175 -0.005246693 -0.002282711 0.000812330 0.004294007 0.003728692 0.002845227 0.042988442 0.011449935 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1009.71480244076 -1009.71481244982 -0.000010009062 -1009.71481216402 0.000000285801 -1009.71481250626 -0.000000342246 -1009.71481251290 -0.000000006634 -1009.71481251454 -0.000000001645 -1009.71481251474 -0.000000000198 -1009.71481251475 -0.000000000009 -1009.71481251476 -0.000000000008 -1009.71481251 9 1.005707264956e+03 -4.453921466771e+03 1.398371881017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.098253 -18.778042 -18.734808 -14.052215 -13.986821 -10.026963 -10.005560 -9.962828 -9.960373 -9.940095 -9.934131 -9.877368 -9.873339 -9.873095 -7.698202 -5.721023 -5.717005 -5.707615 -0.985396 -0.915689 -0.903834 -0.826781 -0.743777 -0.725051 -0.680279 -0.646668 -0.614484 -0.613189 -0.588410 -0.566429 -0.505810 -0.475360 -0.460371 -0.440641 -0.428507 -0.404779 -0.399622 -0.396176 -0.393093 -0.380924 -0.376472 -0.374382 -0.354619 -0.350789 -0.347103 -0.337065 -0.332567 -0.314912 -0.309255 -0.300248 -0.292562 -0.290392 -0.275799 -0.237783 -0.232687 -0.208725 -0.203837 -0.194935 -0.055183 -0.014926 0.019243 0.039030 0.067133 0.069679 0.086162 0.094852 0.096671 0.106459 0.123391 0.128804 0.132643 0.132932 0.140688 0.151879 0.161993 0.170144 0.172289 0.175550 0.181807 0.185755 0.186830 0.194055 0.207166 0.209677 0.213616 0.216829 0.229277 0.252463 0.253241 0.258607 0.275172 0.282302 0.286783 0.287386 0.289733 0.295222 0.298547 0.305516 0.315615 0.329106 0.332534 0.354911 0.367253 0.379907 0.385679 0.387547 0.391005 0.400485 0.412146 0.425930 0.445079 0.469753 0.482200 0.487887 0.518613 0.523956 0.541295 0.565373 0.578040 0.607190 0.619813 0.658941 0.679880 0.684781 0.709845 0.757577 0.771627 0.788896 0.823967 0.839211 0.862598 0.867379 0.890132 0.905444 0.912591 0.922775 0.950539 0.957844 0.980514 0.999239 1.021046 1.046694 1.061790 1.074819 1.083012 1.092265 1.127384 1.139583 1.146784 1.156581 1.170507 1.186447 1.211745 1.236167 1.247110 1.260473 1.280943 1.335670 1.402637 1.432342 1.681097 1.804567 5.120888 5.148186 5.245619 7.408818 22.383137 22.438844 22.495978 22.507779 22.548832 22.602091 22.636445 22.642791 22.655443 31.481980 31.541621 41.552666 41.574015 191.657019 121.096140 29.115450 29.117285 22.046560 22.044826 15.958698 15.957588 15.958541 15.962675 15.956718 15.957445 15.955590 15.955793 15.955809 18.394147 17.455624 17.460811 17.474172 2.413210 2.035260 2.574384 2.101887 1.682819 1.533183 1.825513 1.720398 1.366718 1.345521 1.823422 1.696138 1.676149 1.587558 1.068905 1.449823 1.535558 1.246743 1.409879 1.500532 1.372907 1.574584 1.168928 1.460128 1.159574 1.390277 1.287575 1.107139 1.175610 1.316811 1.194741 1.718959 1.393433 1.543249 2.028700 2.108747 2.309744 1.929292 1.878467 2.317294 2.112963 2.167401 2.387133 2.293547 2.384574 1.210446 1.261912 1.474782 1.249351 1.319928 1.170000 1.224479 1.188585 1.146421 1.368513 1.617636 1.119232 1.024147 1.051505 1.045886 0.874822 1.135542 1.201632 1.476853 1.200898 1.636040 1.256744 1.297270 1.542250 1.467977 1.917558 1.658367 1.627036 1.646044 1.859343 1.435410 1.269139 1.848232 1.214516 1.876093 2.285934 1.346743 1.198731 1.439297 2.220719 1.033989 2.356838 2.090720 2.407892 2.008727 2.590785 3.061084 2.320780 1.823909 2.445577 2.267239 2.511957 1.939490 2.475700 3.024267 2.555110 2.400046 2.237806 2.351680 2.438892 2.384914 2.374086 2.659890 2.476310 2.663032 2.646795 2.947505 2.930922 2.974410 2.830719 2.922900 2.803392 2.995133 2.883852 3.142622 2.983503 2.720443 2.751437 2.725332 2.699746 2.581561 2.604432 2.703222 2.630273 2.643670 2.593030 2.641561 2.625336 2.634460 2.906125 2.923912 2.939192 2.555948 2.739992 3.348043 3.839605 4.021686 5.199051 5.346423 13.837819 13.880561 13.862925 29.749777 57.394737 57.399574 57.407530 57.416731 57.394854 57.381794 57.398650 57.368419 57.397827 80.071946 80.071546 105.844295 105.845872 495.212806 1.005707264956D+03 PT3257.700S 2017-05-23T03:20:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O N N C C C C C C C C C H H H H H H H H H H H H H H H H 0.287214 -0.241238 -0.218546 -0.107345 0.018429 0.378473 -0.315019 -0.716687 -0.156917 -0.758895 -0.736734 -0.762700 -0.627453 0.087900 0.242505 0.236685 0.287632 0.270923 0.226635 0.213689 0.277813 0.225989 0.228656 0.210814 0.281867 0.209107 0.227761 0.241601 0.268457 0.219384 0.00000 -10.02696 -10.00556 -9.96283 -9.96037 -9.94009 -9.93413 -9.87737 -9.87334 -9.87310 -7.69820 -5.72102 -5.71700 -5.70762 -0.98540 -0.91569 -0.90383 -0.82678 -0.74378 -0.72505 -0.68028 -0.64667 -0.61448 -0.61319 -0.58841 -0.56643 -0.50581 -0.47536 -0.46037 -0.44064 -0.42851 -0.40478 -0.39962 -0.39618 -0.39309 -0.38092 -0.37647 -0.37438 -0.35462 -0.35079 -0.34710 -0.33706 -0.33257 -0.31491 -0.30926 -0.30025 -0.29256 -0.29039 -0.27580 -0.23778 -0.23269 -0.20872 -0.20384 -0.19493 -0.05518 -0.01493 0.01924 0.03903 0.06713 0.06968 0.08616 0.09485 0.09667 0.10646 0.12339 0.12880 0.13264 0.13293 0.14069 0.15188 0.16199 0.17014 0.17229 0.17555 0.18181 0.18575 0.18683 0.19405 0.20717 0.20968 0.21362 0.21683 0.22928 0.25246 0.25324 0.25861 0.27517 0.28230 0.28678 0.28739 0.28973 0.29522 0.29855 0.30552 0.31561 0.32911 0.33253 0.35491 0.36725 0.37991 0.38568 0.38755 0.39100 0.40049 0.41215 0.42593 0.44508 0.46975 0.48220 0.48789 0.51861 0.52396 0.54130 0.56537 0.57804 0.60719 0.61981 0.65894 0.67988 0.68478 0.70984 0.75758 0.77163 0.78890 0.82397 0.83921 0.86260 0.86738 0.89013 0.90544 0.91259 0.92278 0.95054 0.95784 0.98051 0.99924 1.02105 1.04669 1.06179 1.07482 1.08301 1.09227 1.12738 1.13958 1.14678 1.15658 1.17051 1.18645 1.21174 1.23617 1.24711 1.26047 1.28094 1.33567 1.40264 1.43234 1.68110 1.80457 5.12089 5.14819 5.24562 7.40882 22.38314 22.43884 22.49598 22.50778 22.54883 22.60209 22.63644 22.64279 22.65544 31.48198 31.54162 41.55267 41.57402 191.65702 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74114 1.22719 0.97968 1.00629 1.10336 0.84560 1.79059 1.80460 1.79736 0.21210 0.21003 0.21111 0.59935 0.77597 0.68332 0.38260 0.76004 0.58901 1.13242 0.85924 0.95203 0.90558 0.97723 1.24505 1.18702 0.16928 0.45519 0.38789 1.13253 0.85917 0.97161 0.86582 1.28527 1.05535 1.03698 0.44171 0.37849 0.26692 1.15917 0.83114 0.82083 0.67497 0.94347 1.11874 1.01844 0.05933 0.31655 0.16802 1.15956 0.83054 0.86953 0.70489 0.90175 1.01151 1.07545 -0.09178 0.32050 0.30504 1.17461 0.81395 0.75580 0.44278 0.65677 0.90276 0.89894 0.02136 0.00497 -0.00736 1.17433 0.81426 0.73582 0.59959 0.83490 0.91447 0.88217 0.09502 0.13791 0.10520 1.17431 0.81423 0.71599 0.78697 0.81272 0.91207 0.92348 0.14201 0.19668 0.21983 1.17455 0.81420 0.77195 0.44511 0.88116 0.80311 0.82706 -0.03147 0.20110 0.19992 1.17423 0.81430 0.72481 0.69968 0.92166 0.90625 0.89118 0.21085 0.19860 0.17444 1.17425 0.81424 0.72716 0.69633 0.90592 0.92315 0.88358 0.18955 0.22692 0.16264 1.17423 0.81430 0.72481 0.69993 0.92367 0.85471 0.94100 0.21114 0.12480 0.24661 1.17424 0.81438 0.73436 0.70801 0.99300 0.87737 0.82152 0.22956 0.15296 0.12414 1.17453 0.81423 0.80334 0.21721 0.85342 0.78338 0.82934 0.04876 0.16202 0.14377 0.51122 0.24870 0.51286 0.25504 0.51068 0.20872 0.50891 0.22810 0.50923 0.26987 0.50917 0.28402 0.50643 0.22354 0.50953 0.26181 0.50946 0.26155 0.50936 0.29148 0.50636 0.22283 0.50915 0.28444 0.50930 0.27032 0.50976 0.26475 0.50177 0.20019 0.51100 0.26098 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O N N C C C C C C C C C H H H H H H H H H H H H H H H H 0.280681 -0.270935 -0.293867 -0.110643 -0.086999 0.335421 -0.293672 -0.698282 -0.086684 -0.716016 -0.703741 -0.715206 -0.629550 0.169997 0.240084 0.232102 0.280607 0.262997 0.220890 0.206808 0.270035 0.228662 0.228991 0.199161 0.270815 0.206414 0.220380 0.225490 0.298042 0.228017 0.00000 1.56498525e+00 -2.39241840e-01 4.86220376e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9778 -0.6081 1.2358 4.2095 -58.8042 -91.5326 -95.3186 0.7311 -0.5382 1.2906 23.0809 -9.6475 -13.4335 0.7311 -0.5382 1.2906 16.1223 -82.8776 37.4761 -9.0047 -16.9372 6.8160 -3.0708 -28.5692 12.5902 -9.0099 -4003.3180 -557.9403 -773.4555 -80.0163 176.9372 -104.1147 165.5606 206.4973 162.6539 -823.6621 -845.7119 -221.2058 29.8877 62.5437 -36.6378 0 -1009.7148125 3.859E-9 2.236E-5 17.1601146,-7.1726714,-9.9874432,0.5435669,-0.4001645,0.959503 C01 [X(C9H16N2O2S1)] 1.5649853 -0.2392418 0.4862204 @ 0.000078327 -0.000004675 0.000024048 0.000036713 -0.000009247 -0.000029733 -0.000002778 -0.000000902 -0.000027629 0.000011500 0.000043242 0.000065752 0.000027398 0.000031117 -0.000030353 -0.000019351 0.000015485 -0.000000349 0.000029355 -0.000002020 -0.000037423 -0.000083849 -0.000012644 -0.000000926 -0.000043171 -0.000046361 0.000024952 0.000042128 -0.000011904 0.000010131 -0.000011707 -0.000011732 0.000023169 -0.000025465 0.000005641 -0.000022977 0.000007543 0.000012729 -0.000010446 -0.000030602 -0.000024160 0.000022323 -0.000011992 0.000016283 0.000004447 -0.000015574 -0.000003336 -0.000004337 0.000001666 -0.000010785 -0.000005940 -0.000000350 -0.000004173 0.000001655 -0.000005436 0.000010448 0.000003319 0.000013552 0.000015610 0.000003759 -0.000009438 0.000004165 0.000000637 -0.000001836 0.000005901 -0.000014314 -0.000000822 0.000011591 -0.000006446 0.000010719 0.000001029 0.000003192 -0.000005637 -0.000004042 0.000019760 0.000007320 -0.000002448 0.000006769 0.000005952 0.000001385 -0.000013919 -0.000022512 -0.000019573 0.000018388 0.000010284 0.000002085 0.000000007 0.000008061 -0.000008706 -0.000027518 200.17349999999993 AuxInfo=1/0/N:10,11,12,13,7,8,9,14,6,5,4,3,2,1/E:(1,2,3)/CRV:7.3,8.3,10.2,12.1/rA:30SOO1NN2CCCC3CCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s2;s4;s1s7;s1s4s5;s6;s6;s6;s4;s2s3s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000058049 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H16N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.17349999999993 0 1 AuxInfo=1/0/N:10,11,12,13,7,8,9,14,6,5,4,3,2,1/E:(1,2,3)/CRV:7.3,8.3,10.2,12.1/rA:30SOO1NN2CCCC3CCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s2;s4;s1s7;s1s4s5;s6;s6;s6;s4;s2s3s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14378.inp" -scrdir="/scratch/" chk=000058049-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 000058049 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000250 0.000053 0.038890 0.015484 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.795754e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1040.1274996191 180 412 180 58 58 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.17349999999993 AuxInfo=1/0/N:10,11,12,13,7,8,9,14,6,5,4,3,2,1/E:(1,2,3)/CRV:7.3,8.3,10.2,12.1/rA:30SOO1NN2CCCC3CCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s2;s4;s1s7;s1s4s5;s6;s6;s6;s4;s2s3s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.546537 0.000000 2.812678 2.358196 0.000000 2.687974 4.613206 4.198152 0.000000 2.863169 2.267513 2.379848 2.353239 0.000000 5.559742 1.524588 2.895510 6.060383 3.711516 0.000000 2.759473 5.916863 5.050610 1.476997 3.661254 7.291094 0.000000 1.911132 6.023783 4.649613 2.427029 3.953501 7.224055 1.537971 0.000000 1.867749 3.507708 2.823031 1.377391 1.315958 4.859607 2.434162 2.651170 0.000000 5.783827 2.504791 3.049891 6.560391 4.306646 1.542388 7.659504 7.562300 5.320563 0.000000 6.857154 2.373903 4.345970 6.907032 4.600233 1.538606 8.261108 8.383161 5.871375 2.546249 0.000000 5.611364 2.505323 3.046527 6.531724 4.317573 1.542162 7.648773 7.306272 5.265135 2.566463 2.546681 0.000000 4.110314 4.861864 5.107163 1.469382 2.848241 6.382699 2.550323 3.806531 2.487356 6.977330 6.930481 7.057067 0.000000 3.171073 1.389174 1.270165 3.634658 1.397597 2.526815 4.781702 4.734162 2.357152 3.069454 3.707760 3.068003 4.244255 0.000000 3.209963 6.327724 5.406078 2.128816 4.118976 7.673632 1.110916 2.195817 2.975189 7.845860 8.655061 8.173507 2.949994 5.190900 0.000000 3.719538 6.692629 6.008064 2.118201 4.439324 8.114438 1.105241 2.194785 3.299068 8.600251 8.988936 8.437446 2.726945 5.646829 1.795062 0.000000 2.481453 6.336388 5.055897 2.910232 4.358886 7.515418 2.202433 1.100799 3.148944 8.029283 8.635627 7.420328 4.180123 5.112958 3.091844 2.430905 0.000000 2.484967 6.877046 5.282364 3.352501 4.860095 8.003899 2.202719 1.099411 3.565450 8.184907 9.235647 8.076208 4.682588 5.537099 2.412103 2.763321 1.806563 0.000000 6.032930 2.705345 3.527514 6.477626 4.312585 2.186903 7.605711 7.705894 5.360632 1.104639 2.780331 3.519672 6.733075 3.314895 7.674889 8.542631 8.273824 8.316135 0.000000 6.763503 3.460708 3.987169 7.653663 5.385395 2.175564 8.741761 8.582797 6.397569 1.105628 2.795684 2.849049 8.067028 4.114769 8.929743 9.685682 9.021146 9.179816 1.790439 0.000000 5.087265 2.819859 2.418506 6.247113 4.148696 2.193222 7.189118 6.936048 4.945254 1.101310 3.507511 2.795638 6.874922 2.859492 7.340593 8.186830 7.442335 7.460299 1.796297 1.794758 0.000000 6.986499 2.596958 4.703040 6.827654 4.629644 2.185080 8.222668 8.373045 5.890220 3.505669 1.103603 2.773224 6.761179 3.926194 8.730958 8.843884 8.502914 9.303104 3.781398 3.815294 4.351935 0.000000 7.079788 2.592026 4.702087 6.840543 4.616781 2.184927 8.223725 8.525055 5.919342 2.775935 1.103623 3.505612 6.696148 3.922830 8.512985 8.946297 8.875272 9.364402 2.552384 3.126349 3.787078 1.788944 0.000000 7.720836 3.369138 5.071363 7.960277 5.630251 2.179505 9.285661 9.328413 6.873486 2.819073 1.104824 2.823688 8.027684 4.623591 9.667461 10.039293 9.572179 10.147632 3.163215 2.615714 3.827864 1.795322 1.795160 0.000000 4.885277 2.816245 2.410548 6.211274 4.154630 2.192013 7.172271 6.650243 4.879969 2.797009 3.507048 1.101205 6.950275 2.853055 7.685686 8.009530 6.773863 7.336072 3.798053 3.186429 2.574234 3.783439 4.350535 3.832224 0.000000 6.607025 3.461508 3.981331 7.627299 5.394056 2.175495 8.730603 8.345449 6.348233 2.846064 2.799303 1.105616 8.139603 4.112359 9.230470 9.533813 8.456225 9.075886 3.857342 2.683147 3.178536 3.126149 3.819726 2.624383 1.794791 0.000000 5.756315 2.709099 3.527701 6.433919 4.336136 2.186755 7.593328 7.281343 5.272746 3.519904 2.778391 1.104611 6.877408 3.317493 8.240056 8.268684 7.252355 8.140249 4.351794 3.858161 3.799244 2.546912 3.777911 3.165966 1.796621 1.790514 0.000000 4.647135 5.457324 5.675218 2.132027 3.514226 6.949779 2.836672 4.266633 3.150700 7.360438 7.469901 7.775484 1.108009 4.855646 2.815443 3.017582 4.821849 4.962811 6.970928 8.453531 7.251067 7.407024 7.098106 8.556165 7.667640 8.833865 7.701778 0.000000 4.378162 4.034976 4.729776 2.087812 2.353491 5.553186 3.446496 4.498346 2.542172 6.243265 5.954323 6.319877 1.100330 3.680191 3.860106 3.745163 4.831926 5.438978 5.978826 7.306208 6.285748 5.753356 5.687405 7.057722 6.356357 7.375668 6.118111 1.799036 0.000000 4.744893 5.633026 5.934915 2.123187 3.687184 7.152099 2.866717 4.110308 3.266557 7.886106 7.621210 7.710298 1.105475 5.069951 3.435715 2.608406 4.243222 5.004156 7.696995 8.960137 7.809909 7.314379 7.436712 8.722213 7.625855 8.799326 7.393692 1.800595 1.805717 0.000000 C9H16N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.17349999999993 AuxInfo=1/0/N:10,11,12,13,7,8,9,14,6,5,4,3,2,1/E:(1,2,3)/CRV:7.3,8.3,10.2,12.1/rA:30SOO1NN2CCCC3CCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s2;s4;s1s7;s1s4s5;s6;s6;s6;s4;s2s3s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3418142 0.2934317 0.2569849 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= 7260 NPrTT= 35852 LenC2= 6504 LenP2D= 20925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.54D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1009.34834267945 -1009.07427002900 0.274072650453 -1009.48750682867 -0.413236799668 -1009.49891146774 -0.011404639075 -1009.66373000697 -0.164818539224 -1009.70766719170 -0.043937184731 -1009.71281346176 -0.005146270063 -1009.71482299567 -0.002009533911 -1009.71489106524 -0.000068069573 -1009.71489387767 -0.000002812425 -1009.71483240872 0.000061468951 -1009.71483233308 0.000000075638 -1009.71483280273 -0.000000469653 -1009.71483292147 -0.000000118735 -1009.71483295756 -0.000000036097 -1009.71483296042 -0.000000002856 -1009.71483296045 -0.000000000025 -1009.71483296047 -0.000000000026 -1009.71483296047 0.000000000001 -1009.71483296 19 1.005707026328e+03 -4.453920683008e+03 1.398371324101e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 939524096 MDV= 806715632 LenX= 806715632 LenY= 806682791 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663857. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.61D-15 1.08D-09 XBig12= 3.43D+02 9.36D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.61D-15 1.08D-09 XBig12= 1.53D+02 3.36D+00. 90 vectors produced by pass 2 Test12= 7.61D-15 1.08D-09 XBig12= 6.62D-01 8.94D-02. 90 vectors produced by pass 3 Test12= 7.61D-15 1.08D-09 XBig12= 3.09D-04 2.44D-03. 53 vectors produced by pass 4 Test12= 7.61D-15 1.08D-09 XBig12= 4.01D-08 2.28D-05. 7 vectors produced by pass 5 Test12= 7.61D-15 1.08D-09 XBig12= 3.62D-12 1.94D-07. 2 vectors produced by pass 6 Test12= 7.61D-15 1.08D-09 XBig12= 5.39D-16 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 422 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.830 0.226 134.699 -1.683 -0.235 92.714 343.358 2.456 267.184 -6.048 -8.420 144.733 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1355.700S 2017-05-23T03:34:43.000+02:00 -88.09827 -18.77805 -18.73481 -14.05222 -13.98684 -10.02697 -10.00557 -9.96283 -9.96038 -9.94010 -9.93413 -9.87738 -9.87334 -9.87310 -7.69822 -5.72104 -5.71702 -5.70763 -0.98540 -0.91569 -0.90384 -0.82679 -0.74378 -0.72505 -0.68028 -0.64667 -0.61449 -0.61319 -0.58841 -0.56643 -0.50581 -0.47536 -0.46037 -0.44064 -0.42851 -0.40478 -0.39963 -0.39618 -0.39310 -0.38093 -0.37648 -0.37438 -0.35462 -0.35079 -0.34710 -0.33707 -0.33257 -0.31491 -0.30926 -0.30025 -0.29257 -0.29040 -0.27580 -0.23779 -0.23269 -0.20873 -0.20384 -0.19494 -0.05519 -0.01494 0.01923 0.03902 0.06713 0.06967 0.08616 0.09484 0.09666 0.10645 0.12339 0.12880 0.13265 0.13292 0.14068 0.15186 0.16197 0.17014 0.17228 0.17553 0.18181 0.18574 0.18682 0.19404 0.20712 0.20967 0.21361 0.21682 0.22925 0.25246 0.25318 0.25859 0.27516 0.28231 0.28676 0.28737 0.28972 0.29520 0.29854 0.30548 0.31561 0.32911 0.33251 0.35488 0.36723 0.37991 0.38568 0.38753 0.39099 0.40043 0.41211 0.42591 0.44506 0.46974 0.48218 0.48786 0.51859 0.52394 0.54131 0.56537 0.57803 0.60718 0.61979 0.65892 0.67985 0.68478 0.70981 0.75756 0.77163 0.78890 0.82399 0.83921 0.86257 0.86735 0.89010 0.90544 0.91255 0.92276 0.95054 0.95785 0.98050 0.99923 1.02104 1.04669 1.06178 1.07481 1.08301 1.09225 1.12738 1.13958 1.14678 1.15658 1.17050 1.18644 1.21174 1.23615 1.24710 1.26048 1.28093 1.33561 1.40258 1.43230 1.68109 1.80455 5.12088 5.14817 5.24559 7.40879 22.38313 22.43884 22.49598 22.50778 22.54883 22.60209 22.63644 22.64279 22.65544 31.48197 31.54161 41.55266 41.57401 191.65700 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O N N C C C C C C C C C H H H H H H H H H H H H H H H H 0.280607 -0.270938 -0.293826 -0.110539 -0.086838 0.335427 -0.293737 -0.698275 -0.086892 -0.715979 -0.703826 -0.715188 -0.629535 0.169949 0.240098 0.232100 0.280620 0.263007 0.220892 0.206796 0.270043 0.228675 0.229031 0.199191 0.270801 0.206408 0.220362 0.225487 0.298061 0.228016 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O N N C C C C C C C C C 0.280607 -0.270938 -0.293826 -0.110539 -0.086838 0.335427 0.178461 -0.154648 -0.086892 -0.018248 -0.046929 -0.017616 0.122029 0.169949 0.00000 1.48873037e+00 7.18439244e-01 -9.98862605e-02 2.14829721e+02 2.25546663e-01 1.34699077e+02 -1.68320826e+00 -2.35008870e-01 9.27138816e+01 -9.3223 -0.0024 -0.0020 0.0008 4.9295 10.3798 30.6810 47.0226 76.2570 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6410 46.9421 76.2489 112.7501 120.6131 135.9296 147.2202 174.6381 183.1476 192.4582 211.7626 238.8516 245.8268 252.1270 305.3968 317.2979 336.3692 386.0362 409.9795 436.3598 440.1515 486.3967 507.8339 599.9072 624.9583 652.9658 705.3782 718.0813 751.1080 813.7227 838.2341 914.0981 917.8313 921.9510 954.0811 960.7456 1004.5420 1006.6735 1028.7896 1034.4594 1073.2049 1114.5005 1150.1497 1165.8673 1185.1512 1226.5345 1238.8192 1254.9536 1270.7269 1280.9138 1317.4282 1372.5283 1375.6939 1397.3198 1397.8691 1419.2038 1444.1898 1453.0589 1465.8384 1466.2492 1468.2118 1471.8500 1480.0448 1481.6138 1488.3664 1501.8999 1536.2399 1613.2765 2954.2917 2968.2956 2987.2646 2988.9858 2994.3193 3037.1714 3049.4061 3054.0452 3079.3807 3082.5296 3095.7989 3098.5387 3111.2921 3114.9935 3119.2986 3133.7317 3.7544 3.6211 4.8874 3.3108 2.5360 2.3047 1.6291 1.3247 1.9475 3.9083 3.5828 1.0909 1.1094 3.0499 3.0937 4.3108 2.5894 4.8219 2.8277 3.5479 3.0312 4.2896 4.0469 10.5725 5.8729 4.4257 5.8814 12.1163 6.1033 3.2476 1.8808 1.5992 2.0569 2.0044 1.2081 7.3511 1.6478 2.1775 1.4189 1.4288 1.9734 1.2342 1.8480 1.7048 1.4659 2.8546 2.3820 3.0051 2.9160 1.6087 1.7301 1.2302 1.2355 2.2623 1.2302 1.2330 1.0467 1.0980 1.0908 1.0687 1.0677 1.0809 1.0519 1.0896 1.1320 1.0778 5.9072 7.0444 1.0651 1.0378 1.0360 1.0357 1.0361 1.0884 1.0997 1.0667 1.0993 1.0990 1.0993 1.1003 1.1003 1.0996 1.0985 1.1085 0.0021 0.0047 0.0167 0.0248 0.0217 0.0251 0.0208 0.0238 0.0385 0.0853 0.0947 0.0367 0.0395 0.1142 0.1700 0.2557 0.1726 0.4234 0.2800 0.3980 0.3460 0.5979 0.6149 2.2418 1.3515 1.1118 1.7241 3.6810 2.0287 1.2670 0.7786 0.7873 1.0209 1.0038 0.6479 3.9978 0.9797 1.3001 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