Gaussian 09 GINC-KIMIK2019 CBGUSER 000035448 EM64L-G09RevD.01 5-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 190.13389999999993 0 1 AuxInfo=1/0/N:10,12,11,9,8,7,13,6,14,5,4,15,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:30OO1NC3C3CC3C3C3CC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s4;s3;s4;s4;s5;s5;s8;s9s11;s7;s1s6;s2s3s13;s6;s6;s7;s8;s9;s10;s10;s10;s3;s11;s13;s12;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30456.inp" -scrdir="/scratch/" chk=000035448.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 000035448 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 30 15 6 15 24 5 7 8 9 10 14 16 17 13 18 11 19 12 20 21 22 23 12 25 27 15 26 28 29 1.4216 0.9724 1.2267 1.4457 1.3846 1.0161 1.407 1.4338 1.4063 1.3949 1.4949 1.5204 1.0948 1.0945 1.3416 1.0866 1.3949 1.0883 1.3949 1.0868 1.0957 1.0949 1.0952 1.3947 1.0861 1.0861 1.4919 1.0854 1.0938 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 14 6 6 15 5 5 7 4 4 9 3 3 3 14 14 16 4 4 13 4 4 11 5 5 12 5 5 5 21 21 22 8 8 12 9 9 11 7 7 15 1 1 1 6 6 28 2 2 3 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 30 15 24 24 7 8 8 9 10 10 14 16 17 16 17 17 13 18 18 11 19 19 12 20 20 21 22 23 22 23 23 12 25 25 11 27 27 15 26 26 6 28 29 28 29 29 3 13 13 107.4715 122.9513 117.2771 119.7713 122.1217 118.3588 119.5194 120.8081 120.6606 118.5314 110.672 106.5922 109.5558 110.5047 110.4181 109.0096 123.5371 115.3114 121.1507 120.8313 120.4071 118.7617 120.0006 121.0174 118.982 111.7835 110.5375 110.7428 107.2779 106.9175 109.4458 119.9992 120.0096 119.9912 120.002 120.0102 119.9877 119.798 121.4126 118.7875 108.7406 108.2746 108.5679 110.5733 111.9541 108.6419 125.6058 122.5791 111.815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 15 15 15 24 24 24 6 6 24 24 7 7 8 8 5 5 8 8 5 5 7 7 4 4 10 10 4 4 4 9 9 9 3 3 3 16 16 16 17 17 17 4 4 18 18 4 4 19 19 5 5 20 20 8 8 25 25 7 7 26 26 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 6 6 6 6 6 6 15 15 15 15 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 6 28 29 14 16 17 14 16 17 2 13 2 13 9 10 9 10 13 18 13 18 11 19 11 19 12 20 12 20 21 22 23 21 22 23 1 28 29 1 28 29 1 28 29 15 26 15 26 12 25 12 25 11 27 11 27 9 27 9 27 2 3 2 3 60.8116 -179.0012 -61.2234 -90.0034 149.7925 31.9836 89.7828 -30.4212 -148.2302 0.0054 179.9067 -179.7757 0.1256 -179.9945 -0.0001 0.0014 179.9959 92.0347 -88.284 -87.9612 91.72 0.0101 179.9433 -179.9939 -0.0606 -0.005 179.957 -179.9996 -0.0376 175.6733 -64.9026 56.5662 -4.3321 115.092 -123.4392 -60.7435 -179.496 59.2105 57.0937 -61.6589 177.0476 177.7767 59.0242 -62.2693 179.2343 -0.2576 -0.429 -179.9209 -0.0179 179.9912 -179.9523 0.0569 -0.0028 179.996 -179.9656 0.0332 0.0142 -179.9846 -179.995 0.0062 0.6821 -179.2227 -179.8127 0.2825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 180 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= 36945 LenC2= 6408 LenP2D= 21152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.03D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00239 0.00490 0.00648 0.00874 0.01119 0.01382 0.01585 0.01876 0.01911 0.01955 0.01991 0.02069 0.02126 0.02154 0.02159 0.02160 0.02166 0.02282 0.02870 0.04417 0.04987 0.05518 0.05669 0.06121 0.07048 0.07239 0.09521 0.11775 0.12890 0.13939 0.15294 0.15844 0.15894 0.15937 0.15999 0.16002 0.16013 0.16028 0.16089 0.16102 0.17060 0.20450 0.21995 0.22086 0.22120 0.22254 0.22564 0.22883 0.23777 0.24799 0.24966 0.25649 0.26959 0.30812 0.32970 0.33212 0.34175 0.34219 0.34268 0.34273 0.34369 0.34480 0.34874 0.35039 0.35188 0.35266 0.35282 0.35321 0.35962 0.38582 0.39803 0.41936 0.41965 0.43331 0.45096 0.45385 0.46407 0.46543 0.47406 0.49011 0.53026 0.56949 0.78259 RFO step: Lambda=-2.49009295D-08. 1 2 0.00086885 0.00000054 0.00000058 0.00000033 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 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 2.77880 1.87276 2.40879 2.78560 2.63707 1.92906 2.71551 2.77855 2.69498 2.67737 2.87359 2.91560 2.08683 2.09014 2.58467 2.07529 2.65731 2.07046 2.66834 2.07180 2.08396 2.08969 2.09004 2.67441 2.07005 2.07047 2.81553 2.07578 2.08349 2.09272 1.88297 2.11860 2.07606 2.08293 2.08841 2.07370 2.12108 2.07283 2.12837 2.08199 1.96041 1.88789 1.89647 1.91011 1.90215 1.90619 2.23383 2.05134 1.99802 2.12214 2.08410 2.07694 2.12382 2.07470 2.08467 1.92967 1.95379 1.95366 1.87806 1.87726 1.86759 2.08598 2.09788 2.09933 2.08791 2.09532 2.09996 2.09492 2.13017 2.05810 1.95175 1.83470 1.94570 1.91412 1.91231 1.90335 2.11385 2.16282 2.00651 1.18158 -3.02578 -0.96598 -1.44143 2.73178 0.66438 1.81444 -0.29553 -2.36294 0.04338 -3.10146 3.07025 -0.07459 3.13962 -0.00235 -0.00059 3.14062 3.12805 -0.01459 -0.01496 3.12559 0.00061 3.14033 -3.13958 0.00014 0.00020 3.14153 -3.14102 0.00031 -3.13158 -1.03789 1.05901 0.00963 2.10332 -2.08297 -1.08700 -3.11516 1.07939 1.01014 -1.01802 -3.10666 3.09365 1.06550 -1.02314 3.13892 -0.00379 -0.00166 3.13883 -0.00021 3.14086 -3.13993 0.00113 0.00021 -3.14121 -3.14112 0.00064 -0.00021 3.14121 -3.14127 0.00015 -0.00543 3.13951 3.13723 -0.00101 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00005 -0.00004 0.00005 0.00000 0.00005 -0.00001 -0.00008 0.00001 0.00004 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00004 0.00001 -0.00011 0.00005 0.00007 -0.00001 0.00002 -0.00001 -0.00003 0.00011 -0.00008 -0.00007 0.00007 -0.00007 0.00007 -0.00001 0.00001 0.00015 -0.00001 -0.00014 0.00001 0.00003 -0.00004 0.00003 -0.00007 0.00005 -0.00008 -0.00004 0.00002 0.00004 0.00004 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00012 0.00011 0.00001 0.00001 -0.00008 0.00007 0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00000 0.00050 0.00046 0.00043 -0.00022 -0.00030 -0.00032 -0.00039 -0.00048 -0.00050 -0.00021 -0.00038 -0.00003 -0.00020 0.00021 0.00007 0.00028 0.00013 -0.00103 -0.00087 -0.00110 -0.00094 -0.00027 -0.00037 -0.00020 -0.00031 -0.00012 -0.00008 0.00002 0.00006 -0.00107 -0.00109 -0.00108 -0.00122 -0.00124 -0.00122 -0.00052 -0.00044 -0.00042 -0.00043 -0.00035 -0.00033 -0.00038 -0.00030 -0.00028 -0.00013 -0.00031 -0.00028 -0.00046 0.00009 -0.00001 0.00019 0.00010 -0.00006 -0.00003 -0.00010 -0.00007 0.00008 0.00005 0.00018 0.00014 0.00011 0.00028 0.00029 0.00046 0.00004 -0.00002 0.00006 0.00002 0.00000 -0.00001 -0.00003 -0.00006 0.00003 0.00002 -0.00006 -0.00005 -0.00003 -0.00001 0.00004 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00004 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00003 0.00011 0.00000 0.00006 -0.00003 -0.00004 0.00004 0.00000 -0.00005 0.00000 0.00005 0.00011 0.00000 0.00003 -0.00010 -0.00004 0.00001 0.00003 0.00006 -0.00009 0.00000 -0.00004 0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00008 0.00006 0.00005 0.00002 -0.00006 -0.00004 0.00004 0.00000 0.00004 -0.00003 -0.00001 -0.00002 0.00010 -0.00008 0.00004 0.00009 -0.00004 0.00000 -0.00008 -0.00001 0.00001 -0.00002 0.00001 0.00053 0.00060 0.00062 -0.00002 0.00004 0.00002 -0.00041 -0.00035 -0.00037 -0.00007 -0.00004 0.00033 0.00036 0.00014 0.00001 0.00006 -0.00008 0.00057 0.00077 0.00066 0.00086 0.00002 -0.00012 -0.00007 -0.00021 -0.00008 -0.00002 0.00006 0.00011 -0.00067 -0.00065 -0.00075 -0.00081 -0.00079 -0.00089 -0.00006 -0.00019 -0.00013 -0.00006 -0.00019 -0.00013 -0.00013 -0.00026 -0.00020 0.00005 -0.00003 -0.00016 -0.00024 -0.00007 -0.00011 0.00007 0.00003 0.00002 0.00012 -0.00003 0.00007 0.00005 -0.00005 0.00010 0.00000 -0.00021 -0.00024 -0.00013 -0.00017 -0.00001 0.00001 0.00001 -0.00002 0.00006 -0.00001 0.00002 -0.00007 -0.00005 0.00003 -0.00002 -0.00004 0.00000 -0.00001 0.00004 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00012 -0.00011 0.00012 0.00004 -0.00005 0.00005 -0.00001 -0.00008 0.00011 -0.00003 0.00004 0.00007 -0.00004 -0.00003 -0.00005 0.00002 0.00018 0.00006 -0.00023 0.00001 -0.00001 0.00000 0.00004 -0.00007 0.00003 -0.00007 -0.00011 0.00008 0.00009 0.00006 -0.00004 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00014 0.00021 -0.00007 0.00005 0.00001 0.00004 0.00001 -0.00007 -0.00004 -0.00002 0.00001 0.00001 0.00102 0.00107 0.00105 -0.00023 -0.00026 -0.00030 -0.00080 -0.00083 -0.00087 -0.00028 -0.00042 0.00029 0.00016 0.00036 0.00007 0.00034 0.00005 -0.00046 -0.00010 -0.00044 -0.00008 -0.00025 -0.00050 -0.00027 -0.00052 -0.00020 -0.00010 0.00008 0.00017 -0.00174 -0.00175 -0.00182 -0.00203 -0.00203 -0.00211 -0.00058 -0.00062 -0.00054 -0.00049 -0.00054 -0.00046 -0.00051 -0.00056 -0.00048 -0.00008 -0.00035 -0.00043 -0.00070 0.00001 -0.00012 0.00026 0.00012 -0.00004 0.00010 -0.00013 0.00000 0.00013 0.00000 0.00027 0.00014 -0.00010 0.00004 0.00016 0.00029 2.77879 1.87277 2.40880 2.78558 2.63713 1.92905 2.71553 2.77848 2.69494 2.67740 2.87357 2.91556 2.08683 2.09013 2.58471 2.07531 2.65731 2.07045 2.66832 2.07182 2.08394 2.08972 2.09001 2.67443 2.07006 2.07047 2.81552 2.07577 2.08351 2.09273 1.88309 2.11849 2.07618 2.08297 2.08836 2.07375 2.12107 2.07275 2.12848 2.08196 1.96044 1.88795 1.89643 1.91008 1.90209 1.90621 2.23401 2.05139 1.99779 2.12215 2.08409 2.07694 2.12386 2.07463 2.08470 1.92961 1.95368 1.95374 1.87815 1.87732 1.86755 2.08595 2.09789 2.09935 2.08791 2.09533 2.09995 2.09478 2.13038 2.05803 1.95180 1.83471 1.94574 1.91413 1.91224 1.90332 2.11384 2.16283 2.00652 1.18260 -3.02471 -0.96493 -1.44166 2.73152 0.66407 1.81364 -0.29636 -2.36381 0.04310 -3.10188 3.07055 -0.07443 3.13998 -0.00228 -0.00026 3.14066 3.12759 -0.01469 -0.01540 3.12551 0.00036 3.13983 -3.13985 -0.00038 0.00000 3.14142 -3.14094 0.00048 -3.13332 -1.03963 1.05719 0.00760 2.10129 -2.08508 -1.08758 -3.11578 1.07885 1.00965 -1.01856 -3.10711 3.09314 1.06494 -1.02362 3.13884 -0.00413 -0.00209 3.13813 -0.00019 3.14073 -3.13967 0.00125 0.00017 -3.14112 -3.14125 0.00065 -0.00007 3.14121 -3.14100 0.00029 -0.00553 3.13955 3.13738 -0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.003088 0.000869 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.711563e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 30 15 6 15 24 5 7 8 9 10 14 16 17 13 18 11 19 12 20 21 22 23 12 25 27 15 26 28 29 1.4705 0.991 1.2747 1.4741 1.3955 1.0208 1.437 1.4703 1.4261 1.4168 1.5206 1.5429 1.1043 1.1061 1.3677 1.0982 1.4062 1.0956 1.412 1.0964 1.1028 1.1058 1.106 1.4152 1.0954 1.0956 1.4899 1.0985 1.1025 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 6 6 15 5 5 7 4 4 9 3 3 3 14 14 16 4 4 13 4 4 11 5 5 12 5 5 5 21 21 22 8 8 12 9 9 11 7 7 15 1 1 1 6 6 28 2 2 3 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 30 15 24 24 7 8 8 9 10 10 14 16 17 16 17 17 13 18 18 11 19 19 12 20 20 21 22 23 22 23 23 12 25 25 11 27 27 15 26 26 6 28 29 28 29 29 3 13 13 107.8863 121.3869 118.9493 119.343 119.6572 118.8141 121.5287 118.7643 121.9464 119.2893 112.3231 108.1679 108.6599 109.4413 108.985 109.2165 127.9888 117.5329 114.4783 121.5898 119.4104 118.9997 121.6859 118.8716 119.4426 110.5622 111.9439 111.9365 107.6048 107.5589 107.0049 119.5177 120.1995 120.2828 119.6282 120.053 120.3187 120.0298 122.0496 117.9206 111.8269 105.1205 111.4807 109.6708 109.5672 109.054 121.115 123.9202 114.9646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 30 15 15 15 24 24 24 6 6 24 24 7 7 8 8 5 5 8 8 5 5 7 7 4 4 10 10 4 4 4 9 9 9 3 3 3 16 16 16 17 17 17 4 4 18 18 4 4 19 19 5 5 20 20 8 8 25 25 7 7 26 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 14 14 14 6 6 6 6 6 6 15 15 15 15 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 6 28 29 14 16 17 14 16 17 2 13 2 13 9 10 9 10 13 18 13 18 11 19 11 19 12 20 12 20 21 22 23 21 22 23 1 28 29 1 28 29 1 28 29 15 26 15 26 12 25 12 25 11 27 11 27 9 27 9 27 2 3 2 67.6996 -173.3643 -55.3468 -82.5878 156.5196 38.0659 103.9598 -16.9327 -135.3864 2.4855 -177.7007 175.9126 -4.2736 179.887 -0.1349 -0.034 179.9441 179.2242 -0.8358 -0.8569 179.0831 0.0349 179.9276 -179.8846 0.0081 0.0113 179.9962 -179.9674 0.0175 -179.4264 -59.4665 60.6768 0.5516 120.5114 -119.3452 -62.2806 -178.4855 61.8446 57.8765 -58.3284 -177.9983 177.2534 61.0484 -58.6215 179.8466 -0.2169 -0.0949 179.8415 -0.0118 179.9579 -179.9049 0.0648 0.012 -179.9782 -179.9728 0.0369 -0.0119 179.9783 -179.9816 0.0086 -0.3111 179.8809 179.7498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:10,12,11,9,8,7,13,6,14,5,4,15,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:30OO1NC3C3CC3C3C3CC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s4;s3;s4;s4;s5;s5;s8;s9s11;s7;s1s6;s2s3s13;s6;s6;s7;s8;s9;s10;s10;s10;s3;s11;s13;s12;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.448832 0.000000 2.837192 2.323752 0.000000 7.000539 4.255794 4.827899 0.000000 8.047613 5.147889 5.650863 1.407021 0.000000 2.391930 2.893236 1.445705 6.201689 7.020953 0.000000 5.917361 2.822233 3.625831 1.433754 2.486093 4.918165 0.000000 7.293267 5.093463 5.560060 1.406266 2.415983 6.927276 2.453591 0.000000 9.175113 6.505674 6.911110 2.436318 1.394850 8.313919 3.759693 2.789658 0.000000 8.216965 5.010834 5.548484 2.521853 1.494921 6.801365 2.932589 3.797121 2.484419 0.000000 8.521315 6.462729 6.837181 2.435954 2.789768 8.235068 3.738334 1.394867 2.415939 4.284368 0.000000 9.386489 7.067991 7.427674 2.812947 2.416016 8.853357 4.246455 2.415861 1.394916 3.772674 1.394741 0.000000 4.748326 2.387810 2.382914 2.445627 3.363006 3.765429 1.341634 3.297781 4.618321 3.580668 4.571149 5.110911 0.000000 1.421572 3.544226 2.440001 6.860539 7.878984 1.520407 5.596728 7.334940 9.123874 7.883333 8.658516 9.470482 4.518356 0.000000 3.872732 1.226725 1.384617 3.803286 4.696181 2.486932 2.452585 4.624754 6.018647 4.643986 5.963164 6.555635 1.491917 3.295000 0.000000 2.633712 3.852484 2.047581 6.820213 7.515904 1.094799 5.627467 7.583479 8.769593 7.203240 8.827699 9.360816 4.387940 2.162486 3.296255 0.000000 3.344936 2.611670 2.084992 6.410205 7.161096 1.094473 5.043030 7.258727 8.514317 6.786884 8.596671 9.154442 4.066173 2.161151 2.638370 1.782426 0.000000 6.278329 2.533525 4.020005 2.137416 3.052635 5.122082 1.086618 3.041211 4.309407 3.320318 4.301315 4.812716 2.118721 5.744491 2.670170 5.948663 5.042885 0.000000 6.749623 4.899209 5.365861 2.170562 3.410483 6.652165 2.681417 1.088336 3.877811 4.687311 2.142669 3.393663 3.341262 6.841787 4.475157 7.380561 7.035895 3.156851 0.000000 10.032382 7.287290 7.663021 3.425976 2.165413 9.044078 4.647970 3.876325 1.086791 2.696102 3.393828 2.143828 5.452543 9.957112 6.810395 9.429642 9.202087 5.150410 4.964360 0.000000 9.234624 6.056461 6.548211 3.437353 2.156630 7.776788 4.013673 4.571858 2.577564 1.095697 4.784837 3.970643 4.650764 8.914403 5.702222 8.107886 7.739867 4.358921 5.548958 2.321986 0.000000 7.558966 4.719435 4.864142 2.864517 2.140565 6.097853 2.972044 4.170403 3.177586 1.094895 4.786217 4.388636 3.186905 7.272122 4.172867 6.376892 6.144983 3.542576 4.960042 3.403548 1.764077 0.000000 8.241031 4.559375 5.517559 2.812398 2.143360 6.655106 2.863945 4.137867 3.229810 1.095202 4.791592 4.428836 3.651535 7.729726 4.460053 7.155653 6.478756 2.883046 4.908748 3.487060 1.760231 1.787926 0.000000 2.893034 3.210804 1.016063 4.817500 5.571168 2.113965 3.834599 5.471723 6.727154 5.546270 6.645181 7.198219 2.494803 2.970272 2.084867 2.286566 2.941229 4.460561 5.328599 7.456175 6.496439 4.769012 5.712870 0.000000 8.937617 7.205670 7.531696 3.418106 3.875897 8.901669 4.606546 2.154245 3.400150 5.370461 1.086129 2.153938 5.370121 9.176127 6.710330 9.512484 9.323189 5.127078 2.461797 4.287870 5.848653 5.852569 5.858264 7.312874 0.000000 4.686850 3.331153 2.551141 2.712814 3.474724 3.995015 2.120396 3.397253 4.561674 3.780912 4.503100 4.991058 1.085417 4.749718 2.227910 4.400260 4.512489 3.089323 3.503596 5.360137 4.758891 3.214194 4.137342 2.208954 5.261453 0.000000 10.365056 8.153917 8.467952 3.899028 3.400295 9.900979 5.332508 3.400011 2.154256 4.637824 2.153861 1.086081 6.175108 10.506176 7.630134 10.379373 10.223985 5.880146 4.286924 2.464733 4.639871 5.269221 5.326405 8.191032 2.480501 5.993444 0.000000 2.047513 4.335547 3.388375 7.906158 8.898581 2.162569 6.607353 8.408138 10.167186 8.821677 9.740929 10.546150 5.550517 1.093763 4.248866 2.517786 2.499599 6.679855 7.904968 10.980187 9.836037 8.189535 8.614542 3.918206 10.257253 5.801192 11.587175 0.000000 2.051921 3.128787 2.721818 6.513145 7.637723 2.180502 5.229620 6.895255 8.877779 7.753785 8.247798 9.146576 4.339134 1.094723 3.125718 3.084278 2.541037 5.238749 6.310057 9.767725 8.822152 7.280164 7.519333 3.395642 8.718462 4.749250 10.188961 1.777701 0.000000 0.972411 4.125515 2.448992 6.170759 7.236981 2.545506 5.180699 6.399713 8.313535 7.510977 7.596028 8.472126 4.017005 1.948462 3.378967 2.891786 3.552529 5.642177 5.864141 9.189464 8.529880 6.884384 7.606119 2.337179 7.999079 3.869620 9.435054 2.845104 2.294083 0.000000 1.4392352 0.2219599 0.2062771 -9.93504 -9.91705 -9.91410 -9.91324 -9.91146 -9.90365 -9.90122 -9.90081 -9.89965 -9.88671 -0.97229 -0.95048 -0.86186 -0.79728 -0.74076 -0.70665 -0.69704 -0.66907 -0.62591 -0.60479 -0.56815 -0.54508 -0.53918 -0.51125 -0.47797 -0.46565 -0.46305 -0.43859 -0.42417 -0.41641 -0.40243 -0.39433 -0.37884 -0.37506 -0.36823 -0.36529 -0.36301 -0.35040 -0.34391 -0.33719 -0.31672 -0.30559 -0.29850 -0.27716 -0.24450 -0.23964 -0.22871 -0.22130 -0.21665 -0.20868 -0.07348 -0.03716 -0.03130 0.02120 0.03741 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0.000000 7.603231 5.305008 5.356342 1.426125 2.464585 6.810881 2.527606 0.000000 9.667873 6.543134 7.431791 2.455944 1.416803 8.763866 3.801366 2.806121 0.000000 8.659430 4.911940 6.479867 2.586444 1.520638 7.559816 2.969164 3.876816 2.535284 0.000000 8.924832 6.666639 6.748960 2.472283 2.855974 8.209051 3.821295 1.406186 2.443883 4.376064 0.000000 9.881737 7.201007 7.677408 2.850565 2.470379 9.096287 4.320900 2.437470 1.412024 3.848858 1.415239 0.000000 4.947833 2.442183 2.433565 2.551138 3.814879 3.820995 1.367748 3.061106 5.002358 4.326363 4.466356 5.276905 0.000000 1.470475 3.357972 2.506201 7.008843 8.070013 1.542871 5.634357 7.529650 9.371872 8.059422 8.913437 9.755410 4.590215 0.000000 3.948126 1.274677 1.395477 3.886771 4.973456 2.502583 2.475933 4.546563 6.276565 5.119914 5.949757 6.697085 1.489915 3.283934 0.000000 2.733798 3.851192 2.099406 7.046182 8.256342 1.104303 5.749886 7.348692 9.490531 8.454587 8.718165 9.706142 4.503550 2.175804 3.360197 0.000000 3.436428 2.566984 2.107022 6.478924 7.481235 1.106052 5.052216 7.113710 8.821617 7.387094 8.513782 9.285831 4.082478 2.171202 2.660506 1.801906 0.000000 6.232890 2.468941 3.961968 2.204721 2.703095 5.019838 1.098196 3.494578 4.113460 2.542775 4.675054 4.923044 2.078826 5.582111 2.584781 5.921208 4.909175 0.000000 6.945842 5.174711 4.761685 2.183767 3.458012 6.235390 2.749322 1.095638 3.901735 4.765062 2.161397 3.425870 2.753140 6.993824 4.207740 6.654925 6.660344 3.834938 0.000000 10.570372 7.271461 8.361910 3.447397 2.170102 9.644830 4.680149 3.902463 1.096350 2.714906 3.435060 2.172028 5.953573 10.214587 7.143554 10.415998 9.632964 4.803453 4.998066 0.000000 9.722110 5.955301 7.580950 3.491512 2.169430 8.642835 4.055386 4.633878 2.609034 1.102782 4.853789 4.020451 5.418435 9.115491 6.216866 9.545896 8.436284 3.634780 5.613620 2.319227 0.000000 8.554608 4.500358 6.189337 2.920090 2.189054 7.173124 2.955089 4.257100 3.281330 1.105817 4.907602 4.514360 4.213756 7.801406 4.825783 8.048793 6.863475 2.349690 5.032460 3.493241 1.782306 0.000000 8.093897 4.510815 6.213788 2.927896 2.189104 7.208427 2.969155 4.262605 3.274571 1.106003 4.907838 4.509465 4.235095 7.511330 4.845573 8.175145 7.067693 2.354922 5.040110 3.481948 1.781934 1.778043 0.000000 3.248943 3.231871 1.020814 5.026960 6.362380 2.161405 3.931109 5.120864 7.473832 6.862070 6.461362 7.529971 2.567568 3.158174 2.094172 2.335231 2.936105 4.444396 4.357106 8.470436 7.961306 6.639659 6.685058 0.000000 9.325780 7.457676 7.249278 3.461979 3.951396 8.722830 4.700298 2.174160 3.439386 5.471457 1.095426 2.183205 5.130568 9.445751 6.617238 9.126398 9.116090 5.634702 2.488397 4.342919 5.926683 5.984201 5.984352 6.821000 0.000000 5.000392 3.389474 2.609907 2.864730 4.277452 4.083441 2.161448 2.828379 5.259175 5.075901 4.185696 5.237813 1.098456 4.908018 2.226910 4.542933 4.546133 3.084516 2.151981 6.295800 6.130302 5.049625 5.074851 2.294385 4.639624 0.000000 10.909794 8.295502 8.741195 3.946186 3.457766 10.170273 5.416505 3.433408 2.178029 4.713149 2.183772 1.095647 6.355254 10.826761 7.785995 10.756949 10.372012 5.999117 4.333222 2.499645 4.685519 5.404744 5.397293 8.553139 2.520721 6.259860 0.000000 2.055163 4.165374 3.447872 8.046703 9.073301 2.177441 6.643666 8.599479 10.399374 8.976336 9.989859 10.819549 5.621356 1.102538 4.251103 2.496492 2.508138 6.515104 8.061686 11.218631 10.015494 8.654593 8.413077 4.074235 10.524821 5.952410 11.896341 0.000000 2.140396 2.835507 2.779280 6.601858 7.529116 2.179745 5.212590 7.282370 8.860373 7.374868 8.652467 9.366343 4.377039 1.107418 3.071438 3.090224 2.493063 5.001014 6.889407 9.633365 8.392859 7.157707 6.729929 3.595836 9.280111 4.894470 10.441795 1.799767 0.000000 0.991022 4.085825 2.707984 6.538194 7.719704 2.726007 5.401202 6.765702 8.864757 8.010920 8.054996 9.024344 4.288379 2.009866 3.514283 3.097215 3.715984 5.653429 6.108050 9.784041 9.069128 7.997943 7.456529 2.837128 8.437596 4.273043 10.034016 2.875803 2.366468 0.000000 1.4826711 0.2074184 0.1909477 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= 178 178 178 178 178 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 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= 36945 LenC2= 6346 LenP2D= 20829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.18D-04 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 -670.253534855425 -670.223263315647 0.030271539778 -670.453210504249 -0.229947188602 -670.512709167787 -0.059498663538 -670.571775506478 -0.059066338691 -670.574504832867 -0.002729326389 -670.574715138585 -0.000210305718 -670.574760851840 -0.000045713255 -670.574767059806 -0.000006207965 -670.574709473847 0.000057585959 -670.574709476749 -0.000000002902 -670.574709767008 -0.000000290259 -670.574709847400 -0.000000080392 -670.574709882158 -0.000000034758 -670.574709883028 -0.000000000870 -670.574709883081 -0.000000000053 -670.574709883132 -0.000000000051 -670.574709883 17 6.682794013517e+02 -3.393285048378e+03 1.139621970645e+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. 6.53088797e-01 6.46202912e-02 -9.95866012e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019081140 -0.022997438 -0.018960051 -0.019764095 0.023397617 0.049653930 0.001569746 -0.000739416 -0.001774023 0.027579765 -0.016854895 -0.007605613 0.000623577 0.015242378 -0.002660247 -0.004943667 0.010385092 0.004525906 -0.009597963 0.007482114 0.008050430 -0.004904728 -0.006643441 0.003497592 0.008079348 -0.004785381 -0.001323037 -0.000108504 0.007471350 -0.001546290 0.003888939 -0.009693424 0.001612108 0.012199219 -0.004386900 -0.003102120 -0.012693034 0.001959051 0.003437483 -0.004429211 0.009577386 0.009732713 0.023285861 -0.022955712 -0.047302600 -0.007930007 0.001138493 -0.003749816 0.000536177 0.005895373 0.003906727 -0.009973636 0.005311522 0.007326021 -0.005221273 -0.001662301 0.002311698 0.001708522 0.005960658 -0.002343676 0.004566510 0.001798044 -0.002051824 -0.007593661 0.003512661 -0.001840476 -0.006484522 0.004542882 0.003469197 0.005031742 0.001241186 -0.003058649 0.001652943 -0.006243206 0.001246528 0.003013284 -0.003243263 -0.007789588 0.006423082 -0.002123271 -0.001565577 -0.005860542 -0.000727078 -0.001056546 0.003434496 0.005435031 0.011234909 0.014992775 -0.007295111 -0.002275109 0.049653930 0.011468842 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -670.600444850174 -670.600460663350 -0.000015813176 -670.600460224350 0.000000439000 -670.600460761553 -0.000000537203 -670.600460794134 -0.000000032581 -670.600460799937 -0.000000005804 -670.600460800108 -0.000000000170 -670.600460800123 -0.000000000015 -670.600460800131 -0.000000000008 -670.600460800 9 6.672376413201e+02 -3.355366896756e+03 1.121397505369e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.756371 -18.729011 -14.032572 -10.001733 -9.940457 -9.936702 -9.926883 -9.924988 -9.920422 -9.916527 -9.915746 -9.915206 -9.913633 -9.910945 -9.897127 -0.942385 -0.922825 -0.842945 -0.791337 -0.732589 -0.707402 -0.689582 -0.666224 -0.627532 -0.598315 -0.567841 -0.540631 -0.532037 -0.511714 -0.469485 -0.463012 -0.447942 -0.433119 -0.421673 -0.411070 -0.399575 -0.380686 -0.377241 -0.372931 -0.365393 -0.353422 -0.349222 -0.347077 -0.342238 -0.331311 -0.326631 -0.306767 -0.300710 -0.277049 -0.271146 -0.231529 -0.228636 -0.211880 -0.208035 -0.202696 -0.096404 -0.042397 -0.018263 0.031584 0.036947 0.059414 0.084060 0.095825 0.099254 0.105861 0.106146 0.117011 0.122378 0.134424 0.134807 0.139505 0.150008 0.157676 0.164450 0.169077 0.169793 0.176061 0.190926 0.200052 0.208432 0.219271 0.226511 0.239037 0.240308 0.259764 0.268522 0.271793 0.273779 0.277449 0.285358 0.302009 0.305829 0.312483 0.329243 0.333129 0.337758 0.347284 0.353535 0.361157 0.362766 0.365598 0.371178 0.374328 0.390281 0.394235 0.397966 0.403227 0.418231 0.424330 0.429774 0.433809 0.444137 0.475407 0.482476 0.496950 0.502827 0.537518 0.548580 0.556631 0.563122 0.582585 0.605220 0.621483 0.635686 0.654905 0.672473 0.686096 0.720765 0.729039 0.747146 0.757206 0.787014 0.812113 0.830841 0.852154 0.866029 0.881943 0.893131 0.903542 0.925059 0.946792 0.960399 0.979993 0.996623 1.002402 1.010081 1.070032 1.076725 1.082234 1.090468 1.107438 1.117388 1.136033 1.154665 1.187692 1.235886 1.243227 1.272782 1.277882 1.378400 1.411459 1.445087 1.490852 1.619780 1.717490 22.281725 22.454772 22.478087 22.519336 22.569176 22.598349 22.603475 22.629386 22.665177 22.701700 22.748023 22.782949 31.491233 41.474590 41.568824 29.119337 29.117831 22.045937 15.957744 15.959927 15.958303 15.955823 15.954312 15.953484 15.953733 15.955856 15.954270 15.955602 15.954790 15.955652 2.411272 2.543817 2.150518 1.483547 1.574867 1.517949 1.605618 1.658175 1.506811 1.594384 1.521896 1.500479 1.540861 1.441827 1.188011 1.162602 1.540404 1.369974 1.283132 1.317170 1.320020 0.915778 1.427886 1.296455 1.681263 1.453991 1.350992 1.206403 1.289396 1.846883 1.026571 1.425303 1.459053 1.633866 1.549859 2.105287 1.178934 2.021539 1.479205 2.284223 1.494970 1.408494 1.706054 1.426251 1.729618 1.419790 1.213974 1.276816 1.462150 1.354148 1.632359 1.259166 1.259820 1.177174 1.264601 1.445575 1.218735 1.072830 1.377524 1.573509 0.952095 1.215871 1.395106 1.545204 1.437818 1.221854 1.180645 1.495424 1.296330 1.540252 1.215934 1.355317 1.364579 1.350967 1.279153 1.451636 1.376978 1.667122 1.710434 2.136028 1.837526 2.000671 1.526941 1.731252 1.819542 2.130397 1.963547 1.536935 2.069434 2.180753 2.034316 2.069876 2.078647 1.598580 1.679211 2.354302 1.829590 1.697222 1.744050 2.281025 2.665474 1.577959 2.094870 2.361191 2.176029 2.180440 2.565630 2.995508 2.493870 2.549691 2.260535 2.391945 2.145154 2.734626 2.383942 2.688132 2.706451 2.462350 2.824273 2.771819 2.939405 2.930921 2.945569 2.922077 2.990772 2.911552 2.825549 2.949495 2.882620 2.802111 2.840998 2.527117 2.714317 2.675825 2.721588 2.677274 2.804196 2.777272 2.597133 2.814751 2.824201 2.901222 2.853422 2.712923 2.785147 3.055201 3.111277 3.227184 4.765751 5.128347 57.411326 57.406850 57.408980 57.406403 57.404143 57.385990 57.393904 57.394534 57.395549 57.397353 57.398228 57.379882 80.073514 105.852927 105.844421 6.672376413201D+02 PT2614.900S Fri May 5 15:08:11 2017 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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.427815 -0.234300 -0.411309 0.248595 0.283968 -0.394209 -0.248048 -0.386736 -0.431604 -0.825814 -0.241303 -0.235444 -0.366785 -0.316628 0.247371 0.233480 0.241722 0.283602 0.248902 0.243557 0.227889 0.238586 0.236798 0.307618 0.233985 0.230729 0.232466 0.224304 0.225642 0.330781 0.00000 -9.93670 -9.92688 -9.92499 -9.92042 -9.91653 -9.91575 -9.91521 -9.91363 -9.91095 -9.89713 -0.94238 -0.92283 -0.84295 -0.79134 -0.73259 -0.70740 -0.68958 -0.66622 -0.62753 -0.59832 -0.56784 -0.54063 -0.53204 -0.51171 -0.46949 -0.46301 -0.44794 -0.43312 -0.42167 -0.41107 -0.39957 -0.38069 -0.37724 -0.37293 -0.36539 -0.35342 -0.34922 -0.34708 -0.34224 -0.33131 -0.32663 -0.30677 -0.30071 -0.27705 -0.27115 -0.23153 -0.22864 -0.21188 -0.20804 -0.20270 -0.09640 -0.04240 -0.01826 0.03158 0.03695 0.05941 0.08406 0.09583 0.09925 0.10586 0.10615 0.11701 0.12238 0.13442 0.13481 0.13951 0.15001 0.15768 0.16445 0.16908 0.16979 0.17606 0.19093 0.20005 0.20843 0.21927 0.22651 0.23904 0.24031 0.25976 0.26852 0.27179 0.27378 0.27745 0.28536 0.30201 0.30583 0.31248 0.32924 0.33313 0.33776 0.34728 0.35354 0.36116 0.36277 0.36560 0.37118 0.37433 0.39028 0.39424 0.39797 0.40323 0.41823 0.42433 0.42977 0.43381 0.44414 0.47541 0.48248 0.49695 0.50283 0.53752 0.54858 0.55663 0.56312 0.58258 0.60522 0.62148 0.63569 0.65491 0.67247 0.68610 0.72077 0.72904 0.74715 0.75721 0.78701 0.81211 0.83084 0.85215 0.86603 0.88194 0.89313 0.90354 0.92506 0.94679 0.96040 0.97999 0.99662 1.00240 1.01008 1.07003 1.07673 1.08223 1.09047 1.10744 1.11739 1.13603 1.15466 1.18769 1.23589 1.24323 1.27278 1.27788 1.37840 1.41146 1.44509 1.49085 1.61978 1.71749 22.28173 22.45477 22.47809 22.51934 22.56918 22.59835 22.60347 22.62939 22.66518 22.70170 22.74802 22.78295 31.49123 41.47459 41.56882 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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3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13238 0.85949 0.94782 0.90722 1.08992 1.03506 1.30622 0.33605 0.31506 0.51972 1.13251 0.85921 0.97120 0.85918 1.30208 1.02953 1.04698 0.45901 0.24216 0.38310 1.15919 0.83113 0.82337 0.72283 0.95888 0.99568 1.14622 0.12210 0.19164 0.46336 1.17435 0.81386 0.75204 0.46770 0.90386 0.90433 0.79695 -0.12142 -0.19350 0.17536 1.17444 0.81391 0.75781 0.41014 0.91898 0.88557 0.75630 -0.11317 -0.08846 0.17668 1.17432 0.81427 0.73709 0.60575 0.77301 0.95335 0.91108 0.06383 0.21272 0.11655 1.17442 0.81386 0.75921 0.56743 0.91892 0.94325 0.73302 -0.04074 0.14667 0.20728 1.17438 0.81399 0.75276 0.55059 0.93284 0.90850 0.76907 0.11201 0.11797 0.23502 1.17440 0.81404 0.75340 0.54422 0.92187 0.91115 0.77798 0.11967 0.14900 0.24641 1.17418 0.81429 0.72186 0.74073 0.93891 0.87342 0.92280 0.26392 0.15824 0.22057 1.17440 0.81412 0.75324 0.53569 0.91300 0.92215 0.77472 -0.01444 0.14917 0.23393 1.17443 0.81413 0.75778 0.52511 0.93745 0.90128 0.75923 0.12968 0.01251 0.21546 1.17435 0.81398 0.74647 0.56849 0.90539 0.90939 0.80553 0.06978 0.14057 0.25875 1.17443 0.81429 0.74746 0.59227 0.96309 0.73892 0.87768 0.21866 0.06443 0.12251 1.17455 0.81406 0.78915 0.23015 0.89496 0.84003 0.75089 0.07832 0.03994 0.15160 0.51294 0.26450 0.50666 0.25497 0.51050 0.21442 0.51876 0.26084 0.51659 0.25074 0.51191 0.25754 0.50727 0.25115 0.50718 0.25166 0.49709 0.20180 0.51586 0.25477 0.51654 0.27801 0.51565 0.25388 0.51610 0.26286 0.51226 0.25388 0.48919 0.17381 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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.448932 -0.284956 -0.414409 0.326468 0.307813 -0.361965 -0.223334 -0.367137 -0.412124 -0.828925 -0.255988 -0.227070 -0.392702 -0.313741 0.236338 0.222562 0.238367 0.275074 0.220404 0.232671 0.230551 0.241580 0.241157 0.301102 0.229370 0.205450 0.230472 0.221042 0.233858 0.337002 0.00000 1.07289945e+00 -7.52043729e-01 -6.21000869e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7270 -1.9115 -1.5784 3.6854 -90.1038 -86.5039 -91.7994 0.4080 9.7906 5.8655 -0.6348 2.9651 -2.3304 0.4080 9.7906 5.8655 138.3471 -23.9602 40.4238 38.9153 39.9899 -34.4315 -4.6447 -3.5243 5.1546 -4.5594 -6310.1274 -798.2959 -314.1224 -449.7212 373.4485 -68.2588 -38.1315 94.5387 -53.9089 -1203.0119 -1166.2539 -179.2541 95.0576 33.7450 -26.3499 0 -670.6004608 4.477E-9 1.259E-5 -0.4719302,2.2045017,-1.7325714,0.3033448,7.2790393,4.36082 C01 [X(C12H15N1O2)] 1.0728995 -0.7520437 -0.6210009 @ 0.000007209 0.000007919 -0.000015695 -0.000002315 -0.000006876 0.000007283 -0.000020217 -0.000010316 -0.000046042 0.000014806 -0.000016363 -0.000000523 -0.000027596 0.000031897 0.000021426 0.000013722 0.000005369 0.000024769 0.000031869 -0.000009074 0.000010085 -0.000012079 0.000014111 -0.000006486 0.000010637 -0.000021047 -0.000021819 0.000021566 0.000002026 0.000016392 0.000004296 -0.000003843 -0.000012343 -0.000005498 0.000016710 -0.000001253 0.000009984 -0.000016647 0.000005119 -0.000004875 -0.000024284 -0.000005873 0.000005053 0.000023243 0.000009050 -0.000001338 -0.000000137 0.000004989 -0.000004026 -0.000000341 0.000007749 -0.000015654 0.000002179 -0.000012703 0.000002204 0.000004591 -0.000001015 -0.000000490 0.000007285 0.000000115 -0.000003554 -0.000010830 0.000006773 -0.000003366 -0.000001281 -0.000000994 -0.000005937 0.000000077 -0.000008167 0.000003510 0.000000049 0.000017692 0.000000086 0.000003246 -0.000004265 -0.000018493 0.000007542 -0.000009295 -0.000001433 0.000002577 -0.000003531 -0.000000712 0.000005147 0.000006616 0.000004158 -0.000004534 0.000000617 -0.000001516 -0.000008393 0.000011330 190.13389999999993 AuxInfo=1/0/N:10,12,11,9,8,7,13,6,14,5,4,15,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:30OO1NC3C3CC3C3C3CC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s4;s3;s4;s4;s5;s5;s8;s9s11;s7;s1s6;s2s3s13;s6;s6;s7;s8;s9;s10;s10;s10;s3;s11;s13;s12;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000035448 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:10,12,11,9,8,7,13,6,14,5,4,15,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:30OO1NC3C3CC3C3C3CC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s4;s3;s4;s4;s5;s5;s8;s9s11;s7;s1s6;s2s3s13;s6;s6;s7;s8;s9;s10;s10;s10;s3;s11;s13;s12;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2566.inp" -scrdir="/scratch/" chk=000035448-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035448 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000157 0.000046 0.094013 0.026424 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.863372e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 896.1312724972 180 420 180 55 55 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 0 190.13389999999993 AuxInfo=1/0/N:10,12,11,9,8,7,13,6,14,5,4,15,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:30OO1NC3C3CC3C3C3CC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s4;s3;s4;s4;s5;s5;s8;s9s11;s7;s1s6;s2s3s13;s6;s6;s7;s8;s9;s10;s10;s10;s3;s11;s13;s12;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.351042 0.000000 3.001833 2.326060 0.000000 7.308361 4.354427 4.984199 0.000000 8.468971 5.149874 6.202757 1.436986 0.000000 2.495958 2.827294 1.474075 6.343999 7.474841 0.000000 6.080945 2.888496 3.692566 1.470348 2.513520 4.970726 0.000000 7.603231 5.305008 5.356343 1.426124 2.464585 6.810881 2.527606 0.000000 9.667873 6.543134 7.431791 2.455944 1.416802 8.763866 3.801366 2.806121 0.000000 8.659430 4.911940 6.479868 2.586444 1.520638 7.559817 2.969164 3.876816 2.535284 0.000000 8.924833 6.666639 6.748960 2.472283 2.855974 8.209051 3.821296 1.406186 2.443883 4.376065 0.000000 9.881738 7.201007 7.677409 2.850565 2.470379 9.096288 4.320900 2.437471 1.412024 3.848858 1.415240 0.000000 4.947834 2.442183 2.433566 2.551138 3.814879 3.820995 1.367747 3.061106 5.002358 4.326362 4.466356 5.276905 0.000000 1.470475 3.357972 2.506201 7.008843 8.070013 1.542870 5.634356 7.529650 9.371872 8.059422 8.913437 9.755410 4.590215 0.000000 3.948126 1.274678 1.395477 3.886771 4.973456 2.502584 2.475933 4.546563 6.276565 5.119914 5.949756 6.697085 1.489915 3.283933 0.000000 2.733798 3.851192 2.099405 7.046182 8.256342 1.104303 5.749886 7.348692 9.490531 8.454587 8.718164 9.706141 4.503550 2.175803 3.360197 0.000000 3.436429 2.566984 2.107022 6.478924 7.481235 1.106053 5.052216 7.113710 8.821616 7.387094 8.513782 9.285831 4.082479 2.171202 2.660507 1.801907 0.000000 6.232890 2.468942 3.961969 2.204721 2.703095 5.019838 1.098195 3.494578 4.113459 2.542775 4.675053 4.923043 2.078826 5.582111 2.584781 5.921208 4.909176 0.000000 6.945843 5.174711 4.761686 2.183767 3.458012 6.235390 2.749323 1.095638 3.901734 4.765062 2.161396 3.425870 2.753140 6.993823 4.207740 6.654925 6.660344 3.834937 0.000000 10.570373 7.271462 8.361910 3.447398 2.170102 9.644831 4.680150 3.902463 1.096351 2.714906 3.435061 2.172028 5.953573 10.214587 7.143554 10.415998 9.632965 4.803453 4.998066 0.000000 9.722110 5.955301 7.580951 3.491513 2.169430 8.642835 4.055386 4.633878 2.609034 1.102782 4.853789 4.020451 5.418435 9.115490 6.216866 9.545896 8.436284 3.634780 5.613620 2.319228 0.000000 8.554609 4.500358 6.189338 2.920090 2.189054 7.173125 2.955090 4.257100 3.281329 1.105817 4.907603 4.514360 4.213756 7.801406 4.825783 8.048793 6.863475 2.349690 5.032460 3.493242 1.782306 0.000000 8.093898 4.510815 6.213789 2.927896 2.189105 7.208427 2.969155 4.262605 3.274571 1.106003 4.907838 4.509465 4.235094 7.511330 4.845573 8.175145 7.067693 2.354922 5.040111 3.481948 1.781934 1.778043 0.000000 3.248944 3.231871 1.020815 5.026960 6.362380 2.161405 3.931109 5.120863 7.473831 6.862070 6.461362 7.529971 2.567568 3.158174 2.094172 2.335231 2.936106 4.444396 4.357106 8.470436 7.961305 6.639659 6.685058 0.000000 9.325780 7.457676 7.249279 3.461979 3.951396 8.722831 4.700298 2.174160 3.439386 5.471457 1.095425 2.183205 5.130568 9.445751 6.617238 9.126398 9.116090 5.634702 2.488398 4.342919 5.926684 5.984201 5.984352 6.821000 0.000000 5.000393 3.389475 2.609908 2.864730 4.277453 4.083442 2.161449 2.828379 5.259175 5.075901 4.185695 5.237813 1.098457 4.908018 2.226911 4.542933 4.546133 3.084517 2.151980 6.295801 6.130303 5.049625 5.074852 2.294385 4.639624 0.000000 10.909794 8.295502 8.741196 3.946186 3.457766 10.170273 5.416506 3.433408 2.178030 4.713149 2.183773 1.095647 6.355254 10.826761 7.785995 10.756949 10.372013 5.999116 4.333222 2.499645 4.685519 5.404744 5.397293 8.553139 2.520721 6.259859 0.000000 2.055163 4.165374 3.447872 8.046704 9.073301 2.177441 6.643666 8.599479 10.399374 8.976336 9.989859 10.819550 5.621356 1.102538 4.251103 2.496492 2.508138 6.515104 8.061686 11.218631 10.015494 8.654594 8.413077 4.074235 10.524821 5.952411 11.896341 0.000000 2.140395 2.835507 2.779280 6.601858 7.529117 2.179745 5.212589 7.282370 8.860373 7.374868 8.652467 9.366343 4.377039 1.107418 3.071438 3.090223 2.493063 5.001014 6.889407 9.633365 8.392858 7.157707 6.729929 3.595836 9.280111 4.894470 10.441795 1.799767 0.000000 0.991022 4.085825 2.707984 6.538195 7.719705 2.726007 5.401202 6.765702 8.864757 8.010921 8.054997 9.024345 4.288380 2.009866 3.514283 3.097215 3.715985 5.653430 6.108050 9.784042 9.069128 7.997944 7.456530 2.837129 8.437597 4.273044 10.034017 2.875803 2.366468 0.000000 C12H15NO2 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 0 190.13389999999993 AuxInfo=1/0/N:10,12,11,9,8,7,13,6,14,5,4,15,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1/rA:30OO1NC3C3CC3C3C3CC3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s4;s3;s4;s4;s5;s5;s8;s9s11;s7;s1s6;s2s3s13;s6;s6;s7;s8;s9;s10;s10;s10;s3;s11;s13;s12;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4826710 0.2074184 0.1909477 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= 36945 LenC2= 6346 LenP2D= 20829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.18D-04 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 -670.299846930922 -670.206920897351 0.092926033570 -670.465397178712 -0.258476281361 -670.557830448891 -0.092433270179 -670.596443910749 -0.038613461857 -670.600127867291 -0.003683956542 -670.600332575395 -0.000204708104 -670.600406857251 -0.000074281857 -670.600413652358 -0.000006795106 -670.600426661396 -0.000013009038 -670.600425895798 0.000000765598 -670.600427001347 -0.000001105549 -670.600426968910 0.000000032438 -670.600427025254 -0.000000056344 -670.600427026759 -0.000000001505 -670.600427026861 -0.000000000102 -670.600427026871 -0.000000000009 -670.600427026863 0.000000000008 -670.600427027 18 6.672379176366e+02 -3.355367803074e+03 1.121398185913e+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= 402653184 MDV= 269844720 LenX= 269844720 LenY= 269811879 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663885. 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= 7.39D-15 1.08D-09 XBig12= 7.18D+02 2.19D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.39D-15 1.08D-09 XBig12= 1.36D+02 2.38D+00. 90 vectors produced by pass 2 Test12= 7.39D-15 1.08D-09 XBig12= 4.90D-01 7.50D-02. 90 vectors produced by pass 3 Test12= 7.39D-15 1.08D-09 XBig12= 1.70D-04 9.64D-04. 56 vectors produced by pass 4 Test12= 7.39D-15 1.08D-09 XBig12= 2.72D-08 1.79D-05. 5 vectors produced by pass 5 Test12= 7.39D-15 1.08D-09 XBig12= 2.69D-12 1.99D-07. 2 vectors produced by pass 6 Test12= 7.39D-15 1.08D-09 XBig12= 1.08D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 423 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.968 -4.440 145.771 15.355 4.993 77.851 463.132 3.827 301.306 38.559 16.166 119.166 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1267.700S Fri May 5 15:13:58 2017 -18.75638 -18.72899 -14.03256 -10.00172 -9.94046 -9.93670 -9.92687 -9.92498 -9.92039 -9.91650 -9.91574 -9.91520 -9.91363 -9.91093 -9.89713 -0.94237 -0.92283 -0.84294 -0.79133 -0.73258 -0.70740 -0.68958 -0.66622 -0.62753 -0.59831 -0.56784 -0.54063 -0.53203 -0.51171 -0.46948 -0.46301 -0.44794 -0.43311 -0.42167 -0.41107 -0.39957 -0.38068 -0.37723 -0.37293 -0.36539 -0.35342 -0.34922 -0.34707 -0.34224 -0.33130 -0.32662 -0.30676 -0.30070 -0.27704 -0.27114 -0.23152 -0.22863 -0.21187 -0.20803 -0.20268 -0.09639 -0.04239 -0.01825 0.03159 0.03697 0.05941 0.08407 0.09583 0.09926 0.10587 0.10615 0.11699 0.12240 0.13443 0.13482 0.13951 0.15002 0.15769 0.16446 0.16908 0.16980 0.17606 0.19095 0.20008 0.20844 0.21930 0.22655 0.23909 0.24036 0.25978 0.26852 0.27188 0.27385 0.27746 0.28540 0.30204 0.30585 0.31251 0.32925 0.33313 0.33779 0.34729 0.35355 0.36123 0.36279 0.36561 0.37118 0.37437 0.39029 0.39426 0.39797 0.40325 0.41827 0.42436 0.42985 0.43383 0.44414 0.47542 0.48247 0.49695 0.50285 0.53748 0.54860 0.55663 0.56315 0.58260 0.60522 0.62149 0.63568 0.65490 0.67247 0.68612 0.72075 0.72905 0.74717 0.75722 0.78702 0.81211 0.83085 0.85215 0.86600 0.88195 0.89314 0.90354 0.92509 0.94679 0.96042 0.98001 0.99666 1.00238 1.01009 1.07003 1.07676 1.08227 1.09049 1.10746 1.11742 1.13607 1.15469 1.18778 1.23591 1.24324 1.27278 1.27793 1.37844 1.41156 1.44510 1.49087 1.61978 1.71750 22.28174 22.45478 22.47808 22.51935 22.56918 22.59835 22.60348 22.62939 22.66519 22.70171 22.74804 22.78296 31.49124 41.47459 41.56884 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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.448911 -0.284997 -0.414320 0.326451 0.307957 -0.361944 -0.223254 -0.367274 -0.412091 -0.828970 -0.255974 -0.227100 -0.392682 -0.313927 0.236381 0.222559 0.238380 0.275016 0.220447 0.232644 0.230548 0.241590 0.241162 0.301076 0.229364 0.205409 0.230472 0.221068 0.233905 0.337017 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 15 O O N C C C C C C C C C C C C -0.111895 -0.284997 -0.113244 0.326451 0.307957 0.098995 0.051762 -0.146827 -0.179447 -0.115670 -0.026610 0.003372 -0.187273 0.141046 0.236381 0.00000 1.06159788e+00 -8.90540544e-01 -4.26796714e-01 2.61968040e+02 -4.43994835e+00 1.45771335e+02 1.53554821e+01 4.99335028e+00 7.78512659e+01 -10.9707 -5.5653 0.0004 0.0010 0.0010 4.5974 15.1717 39.6575 46.2088 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 13.4459 39.5693 46.1036 68.1672 91.7428 110.0053 154.2418 174.6469 186.3397 213.7367 230.2284 261.5684 296.1623 311.1075 344.9293 402.0826 446.1074 488.1292 496.4687 515.8187 530.8845 544.7851 595.0358 680.2987 695.7279 731.2608 769.7658 772.7926 825.6531 856.3414 867.5608 870.7186 872.0920 951.4863 954.4360 988.3247 989.8134 1000.3551 1009.9035 1043.3192 1048.8183 1075.0621 1084.1197 1103.8806 1174.7665 1176.2619 1192.4527 1199.3123 1234.6095 1264.4668 1294.5061 1304.7280 1327.9525 1331.7288 1351.1325 1369.9523 1379.1753 1401.9765 1425.0847 1438.1974 1467.5866 1470.5478 1475.4776 1479.3243 1487.2417 1574.9066 1580.1158 1611.6271 1649.5001 2980.9269 2998.9115 3008.4988 3058.8233 3078.0485 3088.3614 3091.2150 3103.1445 3123.0091 3124.1475 3130.8796 3144.8479 3163.6516 3556.0030 3557.1459 4.4354 5.6876 4.9915 3.5995 4.9858 3.0788 2.2846 1.1109 3.0181 4.1830 4.3261 3.7904 2.5423 1.5123 2.2302 2.8240 2.6025 2.4698 3.9530 2.6480 1.6499 2.7804 6.1031 4.0363 4.6425 2.0048 2.2694 2.6010 3.3591 3.3533 2.3582 1.5764 1.6573 1.3919 2.7561 1.5942 1.3427 2.9868 1.1837 1.5742 2.1506 2.2581 3.0125 1.9149 1.2533 1.0804 2.0796 1.5963 2.2475 1.2250 1.5857 1.8495 1.2585 1.3233 1.3152 1.2322 4.3235 1.2733 1.1743 2.1160 1.0970 1.8666 1.0525 1.7363 1.3972 6.0122 6.8522 5.9575 5.3883 1.0377 1.0636 1.0597 1.0974 1.1019 1.0986 1.1038 1.0922 1.0856 1.0865 1.0884 1.0942 1.1009 1.0698 1.0741 0.0005 0.0052 0.0063 0.0099 0.0247 0.0220 0.0320 0.0200 0.0617 0.1126 0.1351 0.1528 0.1314 0.0862 0.1563 0.2690 0.3052 0.3467 0.5741 0.4151 0.2740 0.4862 1.2732 1.1006 1.3240 0.6316 0.7923 0.9152 1.3492 1.4488 1.0458 0.7042 0.7426 0.7424 1.4793 0.9175 0.7751 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