Gaussian 09 GINC-KIMIK2028 CBGUSER 000230789 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:15,16,12,13,14,9,11,7,10,3,4,5,8,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30OO1C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s2s4;s3;s6s7;s5;s8;s9;s11s13;s12;s1;s7;s9;s10;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6433.inp" -scrdir="/scratch/" chk=000230789.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230789 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 12 12 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 15.9949146 15.9949146 12.0000000 12.0000000 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 0 0 0 0 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 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 R31 1 1 2 3 3 3 4 4 5 5 6 7 7 8 9 9 10 11 11 12 12 12 13 13 14 15 15 15 16 16 16 6 16 8 4 5 9 7 8 6 11 10 10 17 12 13 18 19 14 20 15 21 22 14 23 24 25 26 27 28 29 30 1.3732 1.4502 1.2089 1.4352 1.4197 1.4304 1.3768 1.4994 1.4434 1.4264 1.3796 1.4181 1.0926 1.5174 1.3744 1.0897 1.0839 1.3739 1.0924 1.5222 1.1116 1.1091 1.4228 1.0903 1.088 1.1007 1.0951 1.0965 1.098 1.0941 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 3 3 7 3 3 6 1 1 5 4 4 10 2 2 4 3 3 13 6 6 7 5 5 14 8 8 8 15 15 21 9 9 14 11 11 13 12 12 12 25 25 26 1 1 1 28 28 29 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 5 9 9 7 8 8 6 11 11 5 10 10 10 17 17 4 12 12 13 18 18 7 19 19 14 20 20 15 21 22 21 22 22 14 23 23 13 24 24 25 26 27 26 27 27 28 29 30 29 30 30 117.9304 119.0487 122.619 118.3293 120.6676 120.2978 119.0293 118.108 119.9828 121.9067 112.2183 125.6796 122.1021 121.3297 120.4746 118.1954 122.1218 123.2616 114.5598 120.621 119.0802 120.2911 118.701 122.4061 118.8919 120.3567 118.207 121.4361 112.0513 107.8043 110.8097 110.3014 110.6191 104.9829 120.7514 120.5431 118.705 119.9489 120.9795 119.0707 111.0136 111.5191 111.6471 107.9211 106.6687 107.852 101.6847 110.2535 110.2558 111.0611 111.1083 112.0202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 16 16 6 6 6 5 5 9 9 4 4 9 9 4 4 5 5 3 3 8 8 3 3 7 7 3 3 11 11 3 3 6 6 1 1 5 5 4 4 17 17 2 2 2 4 4 4 3 3 18 18 5 5 20 20 8 8 8 21 21 21 22 22 22 9 9 23 23 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 6 6 16 16 16 4 4 4 4 5 5 5 5 9 9 9 9 7 7 7 7 8 8 8 8 6 6 6 6 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 5 10 28 29 30 7 8 7 8 6 11 6 11 13 18 13 18 10 17 10 17 2 12 2 12 1 10 1 10 14 20 14 20 7 19 7 19 6 19 6 19 15 21 22 15 21 22 14 23 14 23 13 24 13 24 25 26 27 25 26 27 25 26 27 11 24 11 24 -178.8764 1.1185 179.547 61.6772 -62.5279 -2.3954 178.4559 176.9557 -2.193 1.0516 -179.5209 -178.3275 1.1 179.7284 -1.2803 -0.916 178.0752 2.3098 -177.9173 -178.5308 1.2421 108.739 -73.9193 -70.4235 106.9181 -179.628 0.3768 0.9562 -179.039 -0.4633 179.7032 178.9418 -0.8918 179.4905 -0.8793 -0.515 179.1152 -0.8426 179.5141 179.3796 -0.2638 -24.7559 96.7952 -148.8402 157.9366 -80.5122 33.8523 0.0855 179.8264 -178.8936 0.8473 -0.3852 179.986 179.4429 -0.1859 49.6605 170.0444 -69.2237 -70.4454 49.9384 170.6703 173.8511 -65.765 54.9669 0.5802 -179.7839 -179.1653 0.4705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 180 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= 7750 NPrTT= 39718 LenC2= 7125 LenP2D= 23894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.76D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00458 0.01025 0.01262 0.01630 0.01668 0.01715 0.01852 0.01956 0.01972 0.01986 0.02050 0.02066 0.02079 0.02107 0.02139 0.02180 0.02196 0.02252 0.03369 0.03655 0.04232 0.05453 0.05552 0.05707 0.09514 0.10056 0.10615 0.12673 0.15222 0.15616 0.15808 0.15975 0.15996 0.16000 0.16002 0.16005 0.16036 0.16070 0.16162 0.16500 0.21756 0.21996 0.22257 0.22462 0.22760 0.23916 0.24439 0.24731 0.25363 0.25887 0.26743 0.29415 0.29960 0.31369 0.32376 0.32683 0.33586 0.33831 0.33915 0.34162 0.34206 0.34316 0.34367 0.34502 0.34589 0.34785 0.35025 0.35225 0.35498 0.37933 0.38294 0.39128 0.39748 0.40329 0.41586 0.44110 0.44735 0.47521 0.48210 0.49133 0.52284 0.55228 0.72658 RFO step: Lambda=-2.58323438D-07. 1 2 3 0.00133724 0.00000209 0.00000000 0.00000085 0.00000013 0.00000013 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 R31 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 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 D67 D68 2.63883 2.77210 2.39999 2.74206 2.73967 2.71364 2.65646 2.83953 2.73141 2.70437 2.64881 2.68194 2.06927 2.90523 2.64109 2.06513 2.06581 2.63914 2.06589 2.92673 2.09545 2.08287 2.69707 2.07044 2.06958 2.08489 2.08688 2.09021 2.07763 2.09085 2.09111 2.05825 2.07941 2.15430 2.04779 2.07446 2.19135 2.01699 2.08075 2.09778 2.10434 2.00706 2.16817 2.10787 2.13837 2.05541 2.08914 2.09614 2.06981 2.11146 2.12030 2.08546 2.07677 2.08293 2.11875 2.08138 2.10572 2.06532 2.11205 1.96334 1.83457 1.95400 1.88915 1.95017 1.86489 2.10376 2.08973 2.08962 2.08953 2.09947 2.09397 1.91562 1.93267 1.95170 1.89645 1.88151 1.88427 1.83360 1.93796 1.93859 1.91815 1.91767 1.91640 -3.11664 0.01095 3.13730 1.06453 -1.07335 -0.07017 3.03971 3.00746 -0.16584 0.02262 3.13744 -3.05889 0.05592 -3.12754 -0.02508 -0.04883 3.05364 0.06682 -3.09987 -3.04618 0.07032 2.57714 -0.68133 -0.59524 2.42948 -3.12359 0.03148 0.04488 -3.08324 -0.02306 3.13389 3.09139 -0.03484 3.11923 -0.00549 -0.03714 3.12133 -0.01300 3.11209 -3.12902 -0.00394 -0.99641 1.05544 3.07363 2.26033 -1.97100 0.04719 0.00819 3.13618 -3.09446 0.03353 -0.01914 -3.13855 3.10669 -0.01273 0.90356 2.99731 -1.18365 -1.11568 0.97807 3.08029 3.11876 -1.07068 1.03154 0.02696 -3.13673 -3.10103 0.01846 0.00007 -0.00003 0.00015 0.00012 0.00005 0.00006 0.00004 0.00010 -0.00006 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00003 -0.00004 0.00001 0.00001 0.00001 0.00004 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00005 0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00008 -0.00007 -0.00003 0.00011 -0.00008 0.00000 0.00004 -0.00004 -0.00003 0.00000 0.00004 0.00000 -0.00001 0.00000 -0.00003 -0.00011 0.00015 0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00004 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 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 0.00002 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 -0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00002 0.00017 0.00004 0.00004 -0.00002 0.00004 -0.00004 -0.00002 -0.00001 -0.00001 -0.00007 -0.00001 0.00002 0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00005 0.00000 -0.00002 -0.00005 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00007 -0.00006 -0.00003 0.00026 -0.00023 -0.00001 0.00002 -0.00001 0.00005 -0.00006 0.00002 0.00004 -0.00008 0.00005 -0.00013 -0.00020 0.00030 0.00004 0.00001 -0.00005 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00017 0.00019 -0.00018 0.00007 0.00005 0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00008 0.00002 -0.00003 -0.00003 -0.00002 -0.00008 -0.00026 -0.00016 -0.00034 0.00006 0.00000 0.00013 0.00007 0.00004 -0.00004 -0.00004 -0.00011 0.00004 0.00001 0.00020 0.00017 0.00122 0.00088 0.00104 0.00070 0.00010 0.00000 0.00015 0.00006 -0.00005 0.00000 -0.00011 -0.00006 -0.00015 -0.00006 -0.00004 0.00005 0.00002 -0.00007 0.00005 -0.00004 -0.00125 -0.00156 -0.00151 -0.00091 -0.00123 -0.00118 -0.00002 -0.00003 0.00005 0.00004 0.00000 0.00002 -0.00006 -0.00003 -0.00009 -0.00007 -0.00012 0.00022 0.00024 0.00019 0.00024 0.00025 0.00021 0.00004 0.00001 0.00005 0.00003 0.00018 -0.00007 0.00019 0.00018 0.00011 0.00008 0.00008 0.00015 -0.00016 -0.00005 0.00000 0.00000 0.00001 -0.00003 0.00007 -0.00006 0.00002 0.00004 0.00002 0.00016 0.00002 -0.00007 -0.00003 0.00002 0.00003 0.00001 0.00001 0.00013 0.00001 0.00006 0.00005 -0.00004 -0.00001 0.00019 -0.00017 -0.00004 0.00009 -0.00005 -0.00002 0.00010 -0.00008 -0.00014 0.00006 0.00008 -0.00001 -0.00003 0.00004 -0.00003 -0.00035 0.00044 0.00009 0.00001 -0.00010 0.00001 -0.00007 0.00005 0.00001 0.00002 -0.00003 0.00001 -0.00018 0.00013 -0.00003 -0.00020 0.00029 -0.00001 0.00000 0.00001 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-0.00003 2.63906 2.77201 2.40035 2.74228 2.73982 2.71370 2.65657 2.83964 2.73124 2.70431 2.64881 2.68187 2.06927 2.90523 2.64117 2.06503 2.06583 2.63917 2.06590 2.92694 2.09547 2.08277 2.69700 2.07045 2.06961 2.08489 2.08687 2.09033 2.07764 2.09091 2.09116 2.05815 2.07939 2.15457 2.04756 2.07438 2.19169 2.01670 2.08073 2.09790 2.10425 2.00697 2.16816 2.10797 2.13839 2.05529 2.08923 2.09598 2.06927 2.11220 2.12044 2.08548 2.07662 2.08294 2.11866 2.08147 2.10574 2.06535 2.11199 1.96336 1.83422 1.95432 1.88894 1.95004 1.86522 2.10375 2.08970 2.08965 2.08949 2.09942 2.09406 1.91556 1.93266 1.95171 1.89638 1.88181 1.88410 1.83359 1.93802 1.93870 1.91811 1.91761 1.91636 -3.11647 0.01109 3.13714 1.06440 -1.07354 -0.07015 3.03918 3.00763 -0.16623 0.02269 3.13762 -3.05899 0.05595 -3.12774 -0.02526 -0.04888 3.05361 0.06667 -3.10003 -3.04584 0.07064 2.57898 -0.67917 -0.59393 2.43110 -3.12364 0.03146 0.04471 -3.08338 -0.02307 3.13377 3.09151 -0.03484 3.11915 -0.00533 -0.03724 3.12146 -0.01281 3.11205 -3.12881 -0.00396 -0.99852 1.05289 3.07142 2.25790 -1.97388 0.04465 0.00824 3.13616 -3.09444 0.03349 -0.01914 -3.13848 3.10680 -0.01254 0.90219 2.99581 -1.18537 -1.11651 0.97711 3.07911 3.11773 -1.07184 1.03016 0.02695 -3.13683 -3.10098 0.01843 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000032 0.007255 0.001337 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.733107e-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 R31 1 1 2 3 3 3 4 4 5 5 6 7 7 8 9 9 10 11 11 12 12 12 13 13 14 15 15 15 16 16 16 6 16 8 4 5 9 7 8 6 11 10 10 17 12 13 18 19 14 20 15 21 22 14 23 24 25 26 27 28 29 30 1.3964 1.4669 1.27 1.451 1.4498 1.436 1.4057 1.5026 1.4454 1.4311 1.4017 1.4192 1.095 1.5374 1.3976 1.0928 1.0932 1.3966 1.0932 1.5488 1.1089 1.1022 1.4272 1.0956 1.0952 1.1033 1.1043 1.1061 1.0994 1.1064 1.1066 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 5 3 3 7 3 3 6 1 1 5 4 4 10 2 2 4 3 3 13 6 6 7 5 5 14 8 8 8 15 15 21 9 9 14 11 11 13 12 12 12 25 25 26 1 1 1 28 28 29 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 5 9 9 7 8 8 6 11 11 5 10 10 10 17 17 4 12 12 13 18 18 7 19 19 14 20 20 15 21 22 21 22 22 14 23 23 13 24 24 25 26 27 26 27 27 28 29 30 29 30 30 117.929 119.1415 123.4323 117.33 118.8575 125.5548 115.5649 119.2184 120.1938 120.5699 114.9959 124.2269 120.7723 122.5195 117.7661 119.6988 120.0998 118.5916 120.9779 121.4844 119.4882 118.9902 119.3432 121.3954 119.2544 120.6487 118.3339 121.0115 112.4909 105.113 111.9562 108.2402 111.7363 106.8504 120.5363 119.7328 119.7263 119.7213 120.2906 119.9758 109.7567 110.7339 111.8239 108.6586 107.8023 107.9607 105.0578 111.0371 111.0733 109.9019 109.8745 109.8018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 16 16 6 6 6 5 5 9 9 4 4 9 9 4 4 5 5 3 3 8 8 3 3 7 7 3 3 11 11 3 3 6 6 1 1 5 5 4 4 17 17 2 2 2 4 4 4 3 3 18 18 5 5 20 20 8 8 8 21 21 21 22 22 22 9 9 23 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 6 6 16 16 16 4 4 4 4 5 5 5 5 9 9 9 9 7 7 7 7 8 8 8 8 6 6 6 6 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 5 10 28 29 30 7 8 7 8 6 11 6 11 13 18 13 18 10 17 10 17 2 12 2 12 1 10 1 10 14 20 14 20 7 19 7 19 6 19 6 19 15 21 22 15 21 22 14 23 14 23 13 24 13 24 25 26 27 25 26 27 25 26 27 11 24 11 -178.5706 0.6273 179.7541 60.993 -61.4985 -4.0206 174.1627 172.3147 -9.5019 1.2961 179.762 -175.2617 3.2042 -179.195 -1.4368 -2.7978 174.9604 3.8286 -177.6094 -174.533 4.0289 147.6593 -39.0374 -34.1045 139.1989 -178.9685 1.8035 2.5715 -176.6565 -1.3212 179.5587 177.1238 -1.9963 178.7185 -0.3148 -2.1277 178.839 -0.7446 178.3095 -179.2797 -0.2255 -57.0903 60.4724 176.1058 129.5075 -112.9298 2.7036 0.4693 179.69 -177.2998 1.9209 -1.0964 -179.8259 178.0 -0.7295 51.7702 171.7332 -67.8183 -63.9237 56.0393 176.4878 178.6916 -61.3454 59.1031 1.5448 -179.7216 -177.6759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:15,16,12,13,14,9,11,7,10,3,4,5,8,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30OO1C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s2s4;s3;s6s7;s5;s8;s9;s11s13;s12;s1;s7;s9;s10;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.403111 0.000000 3.645910 3.407970 0.000000 4.164307 2.374273 1.435206 0.000000 2.338364 4.661814 1.419695 2.460494 0.000000 1.373157 5.046395 2.455578 2.796761 1.443410 0.000000 3.708684 3.093396 2.443565 1.376772 2.827801 2.406944 0.000000 5.663461 1.208867 2.545457 1.499410 3.837812 4.295667 2.479356 0.000000 4.784775 3.719503 1.430389 2.513774 2.447212 3.759130 3.763321 2.964447 0.000000 2.449229 4.438511 2.846680 2.436557 2.470478 1.379607 1.418089 3.799558 4.276380 0.000000 2.717288 5.820290 2.464551 3.769101 1.426369 2.508844 4.254111 5.009790 2.811482 3.774833 0.000000 6.424386 2.403287 3.261732 2.538086 4.540149 5.110712 3.485753 1.517354 3.357969 4.710690 5.563552 0.000000 4.953783 5.058987 2.436774 3.762140 2.805032 4.247907 4.879935 4.338672 1.374439 5.098236 2.421478 4.618443 0.000000 4.091103 5.983077 2.830530 4.265244 2.429552 3.758540 5.085666 5.208175 2.431721 4.899773 1.373856 5.596009 1.422805 0.000000 7.840824 2.827499 4.448475 3.843385 5.818435 6.520695 4.857022 2.520631 4.156250 6.143379 6.714274 1.522157 5.315796 6.508023 0.000000 1.450185 7.214722 4.870144 5.086394 3.688012 2.419519 4.277730 6.553499 6.119282 2.861688 4.164344 7.355030 6.386151 5.537807 8.817958 0.000000 4.599529 3.037880 3.438812 2.148295 3.920255 3.386138 1.092630 2.684148 4.657106 2.160783 5.346520 3.649491 5.860108 6.156232 4.910365 4.926157 0.000000 5.759924 3.210578 2.179107 2.745767 3.432743 4.630532 4.113833 2.597488 1.089670 4.912975 3.900970 2.826387 2.141800 3.422241 3.290389 7.036893 4.828081 0.000000 2.768694 5.173849 3.930094 3.402778 3.465510 2.163568 2.161297 4.640392 5.359839 1.083927 4.669423 5.537098 6.162225 5.876857 6.968928 2.594185 2.458087 5.975299 0.000000 2.346403 6.765555 3.440986 4.627008 2.168119 2.718358 4.868918 5.964150 3.903649 4.093945 1.092376 6.539393 3.424851 2.155507 7.750596 3.690494 5.941130 4.993109 4.811014 0.000000 6.579535 2.957472 3.879736 2.942229 4.987788 5.295173 3.493568 2.137608 4.249376 4.696053 6.112860 1.111563 5.491917 6.321485 2.174080 7.342326 3.427649 3.866595 5.364226 6.999722 0.000000 6.045446 3.243072 2.905802 2.647723 4.083031 4.826970 3.704535 2.174421 2.831446 4.697221 4.924054 1.109068 3.924720 4.861114 2.176233 7.089124 4.127010 2.466091 5.603576 5.895775 1.761544 0.000000 6.011440 5.616287 3.430603 4.654931 3.895134 5.338059 5.858813 4.984799 2.145007 6.166530 3.396703 5.107512 1.090337 2.168737 5.532479 7.451540 6.791474 2.478194 7.236617 4.312929 6.060133 4.399425 0.000000 4.746360 7.018938 3.918249 5.353126 3.424742 4.652064 6.151619 6.264939 3.404527 5.875755 2.147095 6.587903 2.170815 1.088000 7.421664 6.154721 7.228727 4.304048 6.806803 2.503611 7.327814 5.797419 2.475158 0.000000 8.325947 2.563744 5.012967 4.187896 6.393226 6.966929 5.045663 2.710298 4.853091 6.422106 7.394549 2.174912 6.084724 7.267359 1.100745 9.209640 4.896696 3.974627 7.161721 8.421330 2.593698 3.094922 6.331103 8.216110 0.000000 8.528699 3.871551 5.241678 4.689354 6.551146 7.245641 5.636988 3.472110 4.911223 6.878424 7.389931 2.176925 5.965192 7.143229 1.095072 9.491568 5.657107 4.083684 7.671316 8.405761 2.468076 2.569757 6.107202 8.006048 1.775568 0.000000 7.981450 3.082024 4.402480 4.090910 5.798455 6.696346 5.283818 2.869043 3.782175 6.503311 6.521355 2.179638 4.803701 6.113893 1.096549 9.077056 5.495954 2.768315 7.417925 7.597623 3.093455 2.504229 4.844723 6.951491 1.762525 1.771394 0.000000 1.988340 8.196339 5.628568 6.024057 4.321606 3.255671 5.318915 7.512709 6.763689 3.914025 4.465921 8.276542 6.831459 5.802163 9.731563 1.097961 6.011215 7.747516 3.691248 3.745606 8.303090 7.922620 7.853234 6.245697 10.176374 10.388973 9.933136 0.000000 2.097251 7.051175 5.095001 5.145012 4.047550 2.730404 4.215195 6.557909 6.386162 2.856912 4.665632 7.536814 6.759643 6.012038 8.955101 1.094056 4.735508 7.238551 2.405277 4.293408 7.539028 7.416314 7.827177 6.679491 9.226486 9.708157 9.218019 1.807161 0.000000 2.097064 7.281126 5.108328 5.142600 4.062731 2.736282 4.214016 6.547066 6.414231 2.854541 4.691683 7.199698 6.795601 6.045833 8.704675 1.093773 4.734613 7.272152 2.398907 4.318062 7.029705 6.944789 7.869729 6.716795 9.101679 9.289476 9.080548 1.807440 1.814008 0.000000 0.8456823 0.3810658 0.2799156 -9.91982 -9.91536 -9.91116 -9.90647 -9.90617 -9.90539 -9.90511 -9.90404 -9.90260 -9.90009 -9.87932 -0.99113 -0.98068 -0.80570 -0.75766 -0.72411 -0.70206 -0.68418 -0.66826 -0.65008 -0.59186 -0.56835 -0.56511 -0.53921 -0.49175 -0.48409 -0.46598 -0.45460 -0.43532 -0.42965 -0.41979 -0.41177 -0.39282 -0.38434 -0.38178 -0.37505 -0.36742 -0.36450 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13227 0.85940 0.94199 0.88963 1.01899 1.13565 1.29994 0.20329 0.31390 0.46878 1.13247 0.85918 0.97671 0.84530 1.30464 0.97396 1.12121 0.37014 0.32014 0.25061 1.17431 0.81371 0.75227 0.46544 0.91960 0.92206 0.78245 -0.24078 -0.04216 0.20337 1.17425 0.81378 0.75270 0.38991 0.90828 0.92388 0.81116 -0.12666 -0.12043 0.21253 1.17427 0.81373 0.75048 0.46147 0.92349 0.91261 0.80092 -0.14729 -0.05263 0.21708 1.17440 0.81376 0.77573 0.31832 0.76935 0.97416 0.81120 -0.02258 0.00322 0.19248 1.17435 0.81397 0.74970 0.56341 0.91695 0.94637 0.76563 0.12661 0.12205 0.24107 1.17455 0.81366 0.78923 0.39888 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7.5699 -10.9605 -10.4120 5.3478 5.2116 -75.6336 1.7154 -44.4559 -28.6467 15.5259 14.4540 -8.6677 4.5749 -12.6914 5.6852 -3216.7460 -1389.3339 -286.0054 -67.2692 53.0746 52.5506 -20.0822 36.9645 -43.3119 -749.6259 -632.2342 -332.8489 30.2276 1.1541 4.8112 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 0 200.14859999999993 AuxInfo=1/0/N:15,16,12,13,14,9,11,7,10,3,4,5,8,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30OO1C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s2s4;s3;s6s7;s5;s8;s9;s11s13;s12;s1;s7;s9;s10;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.461105 0.000000 3.732285 3.700360 0.000000 4.255757 2.405185 1.451034 0.000000 2.396848 4.882948 1.449772 2.501236 0.000000 1.396407 5.080172 2.497364 2.862087 1.445402 0.000000 3.745526 2.837139 2.459780 1.405737 2.837053 2.434874 0.000000 5.750260 1.270020 2.626599 1.502617 3.919603 4.355902 2.461096 0.000000 4.860171 4.259479 1.435997 2.542361 2.464865 3.787938 3.795591 3.122479 0.000000 2.473172 4.247277 2.871149 2.476955 2.475289 1.401692 1.419220 3.799362 4.302210 0.000000 2.764066 6.157368 2.497349 3.813592 1.431090 2.498247 4.267580 5.120173 2.829929 3.779673 0.000000 6.679114 2.417705 3.249417 2.645648 4.626502 5.334809 3.780109 1.537384 3.196719 5.004035 5.591128 0.000000 5.031684 5.651541 2.472191 3.816616 2.833808 4.277935 4.927818 4.518264 1.397607 5.135400 2.442091 4.469863 0.000000 4.160315 6.479378 2.872754 4.323063 2.456850 3.776610 5.124966 5.363101 2.453008 4.930181 1.396572 5.531260 1.427229 0.000000 7.899170 3.008625 4.261308 3.805495 5.706542 6.551542 4.999378 2.565906 3.803732 6.264103 6.527054 1.548760 4.945425 6.218092 0.000000 1.466933 7.115979 4.949707 5.161516 3.748288 2.453717 4.293654 6.596214 6.194397 2.875201 4.229433 7.658026 6.473365 5.624900 8.935911 0.000000 4.644625 2.492684 3.443667 2.146939 3.932029 3.425937 1.095011 2.594518 4.678087 2.180166 5.362456 3.974943 5.900741 6.193287 5.128120 4.949361 0.000000 5.845754 3.865184 2.191183 2.785641 3.460017 4.676680 4.170630 2.800153 1.092820 4.958501 3.921435 2.572616 2.151287 3.436225 2.833072 7.120851 4.871590 0.000000 2.765498 4.875440 3.963917 3.451691 3.475352 2.180884 2.173841 4.631875 5.394816 1.093178 4.674900 5.890173 6.205138 5.909573 7.165546 2.568491 2.495961 6.032181 0.000000 2.377716 7.047272 3.476353 4.673976 2.174442 2.700122 4.879511 6.062647 3.922867 4.096489 1.093221 6.606314 3.442454 2.172268 7.597624 3.756015 5.957817 5.014106 4.810251 0.000000 7.178038 2.671808 4.056946 3.261872 5.326114 5.852541 4.119922 2.117091 4.184104 5.362454 6.360764 1.108866 5.427957 6.404861 2.168714 8.032458 4.104013 3.646296 6.127037 7.319999 0.000000 6.294576 3.332106 2.871276 2.736404 4.156716 5.038981 3.967388 2.201262 2.622228 4.974828 4.936232 1.102205 3.733005 4.768248 2.208592 7.390422 4.405869 2.159854 5.936483 5.952289 1.775671 0.000000 6.096996 6.275476 3.460657 4.701137 3.929149 5.372707 5.905246 5.167957 2.161617 6.204853 3.431228 4.881591 1.095630 2.188183 5.068689 7.546791 6.827739 2.470849 7.281201 4.346473 5.859807 4.131300 0.000000 4.799475 7.555811 3.967855 5.418236 3.451514 4.661800 6.192877 6.435202 3.440881 5.902718 2.166271 6.519371 2.190506 1.095176 7.122244 6.231777 7.269087 4.332444 6.832517 2.512245 7.392178 5.703137 2.517756 0.000000 8.393263 2.691963 4.883647 4.166412 6.321555 7.010606 5.176308 2.751278 4.614943 6.532804 7.264745 2.184273 5.830454 7.064862 1.103274 9.317699 5.092194 3.680459 7.338820 8.314812 2.524527 3.111324 6.002615 8.006101 0.000000 8.691298 3.991686 5.052201 4.713206 6.466033 7.375651 5.917799 3.518224 4.450215 7.150636 7.178875 2.197548 5.435006 6.747709 1.104328 9.764559 6.051457 3.469848 8.058954 8.252181 2.487979 2.571669 5.404797 7.574326 1.793416 0.000000 7.760537 3.439087 4.048271 3.876357 5.470463 6.457567 5.170996 2.909178 3.328111 6.336088 6.138317 2.212641 4.338931 5.681475 1.106092 8.886670 5.452012 2.258201 7.301166 7.225668 3.105576 2.575077 4.342347 6.526092 1.785172 1.787822 0.000000 2.049057 8.173146 5.766596 6.139842 4.444907 3.325779 5.357702 7.602357 6.906001 3.945204 4.613632 8.604224 6.995549 5.973403 9.871448 1.099433 6.044766 7.892860 3.662728 3.902768 9.004260 8.256862 8.030756 6.410863 10.304573 10.674051 9.772411 0.000000 2.131042 6.947474 5.172507 5.217058 4.109041 2.773817 4.223104 6.598260 6.451484 2.863871 4.729006 7.817014 6.836426 6.093037 9.012078 1.106428 4.749831 7.307718 2.368130 4.358303 8.219409 7.687832 7.906061 6.750539 9.280839 9.919481 8.936222 1.805856 0.000000 2.131598 7.032713 5.181233 5.199408 4.126324 2.777987 4.213752 6.543451 6.497334 2.863212 4.774212 7.555660 6.902224 6.155340 8.932886 1.106568 4.734694 7.367205 2.362820 4.407866 7.780677 7.310661 7.988158 6.823637 9.294037 9.715201 9.018792 1.805668 1.810582 0.000000 0.8200582 0.3819567 0.2674880 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= 184 184 184 184 184 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 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= 7750 NPrTT= 39718 LenC2= 7112 LenP2D= 23809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.75D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -691.134203570866 -691.180879397834 -0.046675826968 -691.336463793054 -0.155584395220 -690.208553032357 1.127910760697 -691.272883535891 -1.064330503534 -691.407020169845 -0.134136633954 -691.411230705858 -0.004210536013 -691.411943636927 -0.000712931069 -691.412031634839 -0.000087997911 -691.412043685984 -0.000012051145 -691.411937797051 0.000105888933 -691.411937818033 -0.000000020982 -691.411938180503 -0.000000362470 -691.411938324631 -0.000000144128 -691.411938358663 -0.000000034033 -691.411938359518 -0.000000000855 -691.411938359713 -0.000000000195 -691.411938359730 -0.000000000017 -691.411938360 18 6.887638500743e+02 -3.689059497316e+03 1.269803019123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02412912e+00 2.07287576e-01 1.01190407e+00 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 6 6 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 -0.010748932 -0.003096928 0.000981692 0.037830270 0.027112317 -0.062521844 0.008902562 -0.000517912 0.001565881 0.006144810 -0.007276457 -0.004008457 -0.005765992 0.005002722 0.000822851 -0.000137337 -0.018586128 -0.000468329 -0.002988528 0.012829348 -0.000295546 -0.036692855 -0.022129445 0.056499995 0.008908945 0.011758060 0.000209856 0.003618601 0.007608996 -0.000347285 -0.013429812 0.013998495 0.002677754 0.003706385 -0.006476542 0.009448174 -0.003723391 -0.016112040 -0.000894467 0.005633284 -0.013435514 -0.001687100 0.010072561 0.002018585 -0.000999699 -0.007715036 -0.011369609 0.000161920 0.002506862 0.000891192 -0.000237786 0.004033502 -0.000953207 -0.001008681 -0.004021419 0.004997743 0.000999462 -0.000415890 -0.000169807 -0.000144791 -0.001254837 0.000921614 -0.001682603 -0.001298928 0.002891963 -0.001742123 0.002593934 -0.002820703 -0.000692438 -0.003315805 -0.003756198 0.000058013 0.000290114 0.001825013 -0.001027414 0.002987714 -0.001529181 0.005295832 -0.000911061 -0.005055694 -0.002857438 -0.004228422 0.007149807 0.000903759 -0.000846489 0.007302716 -0.004438872 0.000265190 0.006976794 0.005429684 0.062521844 0.012483306 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -691.425009880061 -691.425343938823 -0.000334058762 -691.425342531452 0.000001407371 -691.425344756400 -0.000002224948 -691.425302018443 0.000042737957 -691.425301826630 0.000000191813 -691.425302301168 -0.000000474538 -691.425302450417 -0.000000149249 -691.425302477318 -0.000000026901 -691.425302479019 -0.000000001700 -691.425302479150 -0.000000000131 -691.425302479167 -0.000000000017 -691.425302479172 -0.000000000005 -691.425302479 13 6.879532083775e+02 -3.664097286633e+03 1.257801637036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 V V V V V V V V V -18.809953 -18.742421 -9.980268 -9.980047 -9.963418 -9.929990 -9.925200 -9.916408 -9.915201 -9.914742 -9.913173 -9.911000 -9.910768 -9.909557 -9.900220 -9.887000 -0.986433 -0.937125 -0.801802 -0.754165 -0.720513 -0.696917 -0.682446 -0.667464 -0.650046 -0.589746 -0.570164 -0.564323 -0.542130 -0.494104 -0.485348 -0.462037 -0.457031 -0.430353 -0.426797 -0.418066 -0.405619 -0.392319 -0.382635 -0.377395 -0.371021 -0.369713 -0.362273 -0.351434 -0.345252 -0.322697 -0.314528 -0.312792 -0.309902 -0.301490 -0.296304 -0.287410 -0.276578 -0.238798 -0.230720 -0.196573 -0.188423 -0.090091 -0.053892 -0.049057 0.006793 0.029924 0.043917 0.080000 0.087015 0.099276 0.110278 0.113569 0.128340 0.130759 0.140240 0.146477 0.150503 0.157287 0.158212 0.163264 0.164371 0.173589 0.182588 0.187387 0.199154 0.207802 0.211433 0.219064 0.221168 0.238113 0.242430 0.251559 0.253736 0.265037 0.269261 0.281083 0.285248 0.294550 0.300120 0.306932 0.308840 0.318698 0.328767 0.340787 0.345255 0.348847 0.352699 0.356858 0.363825 0.376205 0.384688 0.387377 0.398973 0.406339 0.415053 0.417656 0.425641 0.427820 0.430721 0.447553 0.457305 0.470853 0.472981 0.484735 0.506777 0.519599 0.535821 0.559380 0.571914 0.582833 0.588777 0.613413 0.623151 0.630138 0.647828 0.687170 0.707368 0.717533 0.740217 0.760130 0.777627 0.784135 0.798994 0.832833 0.861797 0.862897 0.886033 0.925004 0.942585 0.952751 0.966866 0.982927 0.995957 0.999696 1.015652 1.036397 1.051534 1.068025 1.081461 1.096514 1.105212 1.121397 1.133225 1.158222 1.165652 1.177633 1.212569 1.229413 1.284263 1.305860 1.329611 1.396065 1.424202 1.503091 1.677709 1.776851 22.269834 22.474922 22.500099 22.540211 22.572402 22.578091 22.590494 22.624765 22.648928 22.672651 22.714355 22.719964 22.771784 22.794867 41.543562 41.557124 29.116265 29.117131 15.956024 15.955280 15.958212 15.953809 15.952740 15.953783 15.953065 15.953781 15.955375 15.955391 15.953780 15.954274 15.956259 15.957629 2.541841 2.604864 1.524841 1.539888 1.648223 1.467553 1.626044 1.672449 1.647531 1.545033 1.494865 1.519412 1.500675 1.409708 1.552308 1.306552 1.494829 1.299193 1.178156 1.294939 1.086343 1.469407 1.275957 1.285865 1.312789 1.404057 1.305973 1.304455 1.656865 1.450946 1.264822 1.437656 1.398729 1.524301 1.346978 1.894464 1.587275 1.447551 1.196919 1.915782 1.937767 1.730129 1.627381 1.440219 1.741366 1.959042 1.623943 1.133972 1.167336 1.335326 1.136073 1.259977 1.207246 1.704526 1.289930 1.383030 1.205126 1.186693 1.236799 1.504713 1.567003 1.036363 1.720926 1.121904 1.256662 1.428195 1.239279 1.127803 1.478434 1.294848 1.516808 1.608523 1.303678 1.514547 1.435367 1.368108 1.544447 1.618244 1.541366 1.564084 1.610492 1.868867 1.542456 1.935448 1.629142 1.751870 1.596780 2.034744 1.759969 1.725474 1.951678 1.615035 1.707063 1.675883 1.953948 2.022545 1.681805 2.127926 2.078028 1.989482 2.460647 1.950448 2.194215 2.074357 1.847176 2.098304 1.991305 2.626125 2.317288 1.786054 2.163820 2.291900 2.680501 2.669213 2.629782 2.473316 2.513362 2.491906 2.349918 2.456303 2.472016 2.245160 2.607763 2.645946 2.765954 2.550761 2.805184 2.844015 2.763139 2.883537 2.859866 2.962876 2.884653 2.920792 2.883809 2.524553 2.751676 2.801238 2.825897 2.557106 2.648004 2.712683 2.728381 2.727692 2.671436 3.048058 2.849396 3.103419 2.793330 2.805752 2.849947 2.831128 2.928168 2.948476 5.183120 5.389062 57.411691 57.407203 57.390692 57.415551 57.399750 57.404282 57.409872 57.402925 57.379328 57.400982 57.402350 57.398408 57.390813 57.377752 105.841838 105.844266 6.879532083775D+02 PT4111.399S 2017-12-14T15:58:33.000+01:00 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 O O C C 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 -0.263827 -0.154354 0.249741 0.260602 0.145867 0.189945 -0.420118 0.022291 -0.380471 -0.417864 -0.379985 -0.491854 -0.262592 -0.239192 -0.692977 -0.533836 0.249013 0.245767 0.249913 0.275794 0.241765 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13231 0.85938 0.94404 0.89807 1.00336 1.13093 1.29909 0.20591 0.31616 0.47392 1.13254 0.85916 0.97449 0.87430 1.27795 1.04777 1.03874 0.40156 0.27869 0.33946 1.17436 0.81373 0.75053 0.50097 0.90706 0.91967 0.77070 -0.23422 -0.06918 0.20368 1.17431 0.81382 0.74838 0.46648 0.89783 0.91217 0.80526 -0.09611 -0.18141 0.23958 1.17430 0.81378 0.74913 0.47344 0.91296 0.90981 0.79871 -0.18903 -0.05912 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0.25469 0.51590 0.25234 0.50747 0.23869 0.51092 0.26848 0.51183 0.27906 0.51264 0.23993 0.51113 0.26065 0.51115 0.26175 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 C C 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 -0.263181 -0.224655 0.262691 0.219694 0.186121 0.164947 -0.400421 0.079471 -0.376944 -0.396765 -0.393925 -0.506898 -0.265580 -0.236050 -0.687998 -0.531624 0.270106 0.249244 0.245776 0.274897 0.239155 0.244686 0.229203 0.231757 0.253837 0.220599 0.209106 0.247431 0.228221 0.227101 0.00000 -1.32918960e+00 -3.06139999e-01 5.38718231e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3785 -0.7781 1.3693 3.7275 -84.1562 -86.1035 -97.6170 -16.9402 3.2491 3.7598 5.1360 3.1888 -8.3248 -16.9402 3.2491 3.7598 -82.7492 -26.3380 -72.3744 -50.2520 -0.9886 -5.1301 0.6179 2.5772 -19.5843 3.5804 -3219.4757 -1536.9294 -217.2400 -145.9598 -8.6495 4.4727 -2.2339 -24.1115 -25.6043 -826.7560 -614.4894 -341.5069 20.5145 -9.4327 19.7392 0 -691.4253025 5.227E-9 3.669E-5 3.8184858,2.3707707,-6.1892565,-12.5945874,2.4156162,2.7953502 C01 [X(C14H14O2)] -1.3291896 -0.30614 0.5387182 @ -0.000100744 -0.000019586 0.000008138 0.000095707 0.000094627 -0.000069753 0.000000521 0.000021702 -0.000000604 -0.000007504 0.000030934 -0.000060075 -0.000074597 -0.000012080 0.000000356 0.000113985 -0.000012413 -0.000011744 -0.000009789 0.000039786 0.000009950 -0.000072187 -0.000062654 0.000174109 0.000010181 -0.000035465 -0.000009458 0.000004766 -0.000010158 -0.000007132 -0.000007865 0.000043435 -0.000001569 -0.000011540 -0.000024506 -0.000013493 0.000003607 -0.000026370 0.000001765 0.000013131 -0.000012102 0.000004689 0.000037261 0.000032592 0.000012540 0.000043211 -0.000047338 0.000001087 0.000006638 0.000003441 0.000000179 -0.000039730 -0.000009388 -0.000006832 -0.000018802 0.000005443 0.000005018 -0.000009144 -0.000003653 0.000004993 0.000002797 0.000029749 -0.000003515 0.000031995 0.000006599 -0.000021138 0.000000995 -0.000009021 -0.000002957 -0.000009436 -0.000009526 -0.000006479 0.000006307 0.000012360 0.000010127 0.000012713 0.000002315 -0.000007833 -0.000012262 -0.000056923 -0.000006634 -0.000004498 -0.000001690 0.000000331 -0.000000103 0.000014652 -0.000018191 -0.000005614 0.000015238 0.000014125 200.14859999999993 AuxInfo=1/0/N:15,16,12,13,14,9,11,7,10,3,4,5,8,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30OO1C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s2s4;s3;s6s7;s5;s8;s9;s11s13;s12;s1;s7;s9;s10;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000230789 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:15,16,12,13,14,9,11,7,10,3,4,5,8,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30OO1C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s2s4;s3;s6s7;s5;s8;s9;s11s13;s12;s1;s7;s9;s10;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12195.inp" -scrdir="/scratch/" chk=000230789-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 000230789 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 12 12 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 15.9949146 15.9949146 12.0000000 12.0000000 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 0 0 0 0 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 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| 0.000242 0.000053 0.031861 0.009506 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.654731e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1026.9171635236 188 440 188 57 57 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 0 200.14859999999993 AuxInfo=1/0/N:15,16,12,13,14,9,11,7,10,3,4,5,8,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30OO1C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s2s4;s3;s6s7;s5;s8;s9;s11s13;s12;s1;s7;s9;s10;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.461104 0.000000 3.732285 3.700360 0.000000 4.255757 2.405185 1.451034 0.000000 2.396848 4.882948 1.449772 2.501236 0.000000 1.396407 5.080171 2.497364 2.862087 1.445403 0.000000 3.745526 2.837139 2.459780 1.405737 2.837053 2.434873 0.000000 5.750260 1.270020 2.626599 1.502617 3.919603 4.355903 2.461096 0.000000 4.860171 4.259478 1.435996 2.542360 2.464865 3.787938 3.795591 3.122478 0.000000 2.473172 4.247276 2.871148 2.476955 2.475289 1.401692 1.419220 3.799362 4.302210 0.000000 2.764067 6.157367 2.497349 3.813592 1.431089 2.498247 4.267580 5.120173 2.829929 3.779672 0.000000 6.679114 2.417705 3.249417 2.645648 4.626503 5.334809 3.780109 1.537384 3.196719 5.004035 5.591128 0.000000 5.031684 5.651542 2.472191 3.816616 2.833808 4.277935 4.927818 4.518265 1.397608 5.135399 2.442091 4.469864 0.000000 4.160316 6.479378 2.872755 4.323064 2.456850 3.776610 5.124966 5.363102 2.453008 4.930181 1.396572 5.531261 1.427229 0.000000 7.899170 3.008625 4.261308 3.805494 5.706542 6.551542 4.999377 2.565906 3.803731 6.264102 6.527054 1.548759 4.945425 6.218092 0.000000 1.466933 7.115979 4.949707 5.161516 3.748288 2.453717 4.293654 6.596214 6.194397 2.875201 4.229432 7.658027 6.473365 5.624900 8.935911 0.000000 4.644625 2.492684 3.443667 2.146939 3.932029 3.425937 1.095011 2.594518 4.678086 2.180166 5.362456 3.974943 5.900742 6.193287 5.128119 4.949361 0.000000 5.845754 3.865184 2.191184 2.785641 3.460017 4.676680 4.170630 2.800153 1.092820 4.958501 3.921435 2.572616 2.151288 3.436226 2.833072 7.120851 4.871590 0.000000 2.765498 4.875439 3.963917 3.451692 3.475352 2.180883 2.173841 4.631875 5.394816 1.093178 4.674899 5.890174 6.205138 5.909573 7.165545 2.568491 2.495962 6.032181 0.000000 2.377716 7.047272 3.476353 4.673976 2.174441 2.700122 4.879511 6.062646 3.922867 4.096489 1.093221 6.606314 3.442454 2.172268 7.597624 3.756015 5.957817 5.014106 4.810251 0.000000 7.178038 2.671808 4.056946 3.261872 5.326113 5.852540 4.119922 2.117090 4.184104 5.362453 6.360764 1.108866 5.427958 6.404861 2.168714 8.032458 4.104013 3.646296 6.127037 7.319999 0.000000 6.294576 3.332106 2.871276 2.736404 4.156716 5.038981 3.967388 2.201261 2.622228 4.974827 4.936233 1.102205 3.733007 4.768249 2.208591 7.390422 4.405869 2.159855 5.936483 5.952290 1.775670 0.000000 6.096996 6.275476 3.460656 4.701136 3.929148 5.372707 5.905246 5.167957 2.161617 6.204853 3.431228 4.881592 1.095629 2.188183 5.068689 7.546790 6.827739 2.470849 7.281201 4.346472 5.859807 4.131301 0.000000 4.799475 7.555811 3.967855 5.418236 3.451514 4.661800 6.192877 6.435203 3.440881 5.902718 2.166272 6.519371 2.190507 1.095176 7.122244 6.231776 7.269087 4.332445 6.832517 2.512244 7.392178 5.703138 2.517756 0.000000 8.393264 2.691964 4.883647 4.166413 6.321555 7.010607 5.176308 2.751278 4.614943 6.532804 7.264745 2.184273 5.830455 7.064863 1.103275 9.317699 5.092194 3.680459 7.338821 8.314812 2.524527 3.111323 6.002615 8.006102 0.000000 8.691299 3.991687 5.052201 4.713206 6.466033 7.375652 5.917799 3.518225 4.450216 7.150636 7.178875 2.197548 5.435007 6.747710 1.104329 9.764560 6.051458 3.469849 8.058954 8.252181 2.487979 2.571669 5.404798 7.574326 1.793416 0.000000 7.760538 3.439087 4.048272 3.876358 5.470464 6.457568 5.170997 2.909178 3.328111 6.336088 6.138317 2.212641 4.338931 5.681475 1.106092 8.886670 5.452013 2.258202 7.301166 7.225668 3.105576 2.575078 4.342348 6.526093 1.785173 1.787822 0.000000 2.049056 8.173145 5.766595 6.139842 4.444907 3.325778 5.357702 7.602357 6.906001 3.945204 4.613632 8.604224 6.995549 5.973403 9.871447 1.099433 6.044766 7.892860 3.662727 3.902768 9.004260 8.256862 8.030755 6.410863 10.304573 10.674051 9.772411 0.000000 2.131041 6.947474 5.172507 5.217058 4.109041 2.773817 4.223104 6.598260 6.451484 2.863871 4.729006 7.817014 6.836426 6.093037 9.012078 1.106428 4.749831 7.307718 2.368130 4.358303 8.219409 7.687832 7.906061 6.750539 9.280839 9.919481 8.936223 1.805856 0.000000 2.131598 7.032712 5.181233 5.199408 4.126324 2.777987 4.213752 6.543451 6.497334 2.863212 4.774211 7.555660 6.902224 6.155340 8.932886 1.106568 4.734695 7.367205 2.362819 4.407866 7.780677 7.310661 7.988157 6.823636 9.294037 9.715201 9.018793 1.805669 1.810581 0.000000 C14H14O2 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 0 200.14859999999993 AuxInfo=1/0/N:15,16,12,13,14,9,11,7,10,3,4,5,8,6,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30OO1C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s2s4;s3;s6s7;s5;s8;s9;s11s13;s12;s1;s7;s9;s10;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8200582 0.3819568 0.2674880 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= 7750 NPrTT= 39718 LenC2= 7112 LenP2D= 23809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.75D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -691.158720112874 -691.244436562468 -0.085716449594 -691.298565845771 -0.054129283303 -689.199100682642 2.099465163129 -691.202611387878 -2.003510705237 -691.407475465826 -0.204864077948 -691.421310018858 -0.013834553032 -691.424657082558 -0.003347063700 -691.425211632815 -0.000554550257 -691.425258553263 -0.000046920448 -691.425259161209 -0.000000607946 -691.425298195983 -0.000039034774 -691.425298458089 -0.000000262106 -691.425298335010 0.000000123078 -691.425298537558 -0.000000202547 -691.425298547204 -0.000000009646 -691.425298547606 -0.000000000403 -691.425298547664 -0.000000000058 -691.425298547675 -0.000000000011 -691.425298548 19 6.879532352026e+02 -3.664097332570e+03 1.257801635297e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208699. 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= 17766 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= 8.03D-15 1.08D-09 XBig12= 6.50D+02 1.60D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.03D-15 1.08D-09 XBig12= 2.47D+02 2.37D+00. 90 vectors produced by pass 2 Test12= 8.03D-15 1.08D-09 XBig12= 9.84D-01 9.43D-02. 90 vectors produced by pass 3 Test12= 8.03D-15 1.08D-09 XBig12= 3.61D-04 1.58D-03. 61 vectors produced by pass 4 Test12= 8.03D-15 1.08D-09 XBig12= 4.52D-08 1.48D-05. 8 vectors produced by pass 5 Test12= 8.03D-15 1.08D-09 XBig12= 3.66D-12 1.69D-07. 2 vectors produced by pass 6 Test12= 8.03D-15 1.08D-09 XBig12= 1.39D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 431 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.778 -0.235 195.159 3.610 1.461 80.222 441.228 21.903 421.121 21.938 12.617 130.703 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1729.700S Thu Jan 4 00:47:21 2018 -18.80995 -18.74242 -9.98027 -9.98005 -9.96342 -9.92999 -9.92520 -9.91641 -9.91520 -9.91474 -9.91317 -9.91100 -9.91077 -9.90956 -9.90022 -9.88700 -0.98643 -0.93712 -0.80181 -0.75417 -0.72051 -0.69692 -0.68245 -0.66746 -0.65005 -0.58975 -0.57017 -0.56432 -0.54213 -0.49411 -0.48535 -0.46204 -0.45703 -0.43035 -0.42680 -0.41806 -0.40562 -0.39232 -0.38263 -0.37739 -0.37102 -0.36971 -0.36227 -0.35143 -0.34525 -0.32270 -0.31453 -0.31279 -0.30990 -0.30149 -0.29631 -0.28741 -0.27658 -0.23880 -0.23072 -0.19657 -0.18842 -0.09009 -0.05389 -0.04906 0.00679 0.02993 0.04392 0.08000 0.08701 0.09927 0.11028 0.11357 0.12835 0.13076 0.14024 0.14648 0.15051 0.15729 0.15821 0.16326 0.16437 0.17360 0.18259 0.18738 0.19915 0.20781 0.21143 0.21906 0.22117 0.23810 0.24243 0.25156 0.25372 0.26503 0.26926 0.28110 0.28525 0.29455 0.30011 0.30693 0.30884 0.31870 0.32877 0.34079 0.34525 0.34886 0.35270 0.35686 0.36383 0.37620 0.38469 0.38738 0.39898 0.40635 0.41505 0.41765 0.42564 0.42782 0.43072 0.44755 0.45730 0.47086 0.47298 0.48474 0.50679 0.51961 0.53582 0.55938 0.57191 0.58283 0.58876 0.61342 0.62314 0.63015 0.64782 0.68715 0.70736 0.71752 0.74024 0.76012 0.77763 0.78414 0.79901 0.83283 0.86181 0.86290 0.88604 0.92501 0.94259 0.95275 0.96685 0.98292 0.99596 0.99970 1.01567 1.03640 1.05151 1.06802 1.08144 1.09650 1.10521 1.12139 1.13322 1.15821 1.16566 1.17760 1.21256 1.22942 1.28427 1.30586 1.32960 1.39607 1.42420 1.50308 1.67770 1.77684 22.26983 22.47492 22.50010 22.54021 22.57240 22.57809 22.59049 22.62476 22.64892 22.67265 22.71435 22.71996 22.77178 22.79487 41.54356 41.55712 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 C C 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 -0.263208 -0.224642 0.262826 0.219697 0.186012 0.165109 -0.400487 0.079421 -0.376980 -0.396988 -0.393788 -0.506809 -0.265544 -0.236039 -0.687997 -0.531532 0.270119 0.249232 0.245823 0.274840 0.239135 0.244657 0.229180 0.231760 0.253832 0.220586 0.209098 0.247429 0.228191 0.227066 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 16 O O C C C C C C C C C C C C C C -0.263208 -0.224642 0.262826 0.219697 0.186012 0.165109 -0.130368 0.079421 -0.127748 -0.151165 -0.118948 -0.023016 -0.036364 -0.004280 -0.004481 0.171153 0.00000 1.29308780e+00 3.95376095e-01 5.67627530e-01 2.24777807e+02 -2.34727378e-01 1.95159387e+02 3.61044941e+00 1.46097670e+00 8.02217668e+01 -9.5281 -4.1808 0.0003 0.0004 0.0005 7.4777 38.5357 72.4538 88.0074 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 38.5175 72.4511 87.9999 93.1694 134.5076 178.6122 186.6890 201.9990 212.6192 232.9593 256.2966 283.4756 320.1718 343.0558 397.4442 423.8555 462.5077 472.6052 510.5551 539.3013 587.9149 620.1094 640.8948 655.9598 697.9553 733.5457 777.3649 786.4667 794.5937 805.3215 830.8802 884.5386 902.1393 948.1693 957.9813 971.5880 997.4489 1001.7059 1029.7052 1042.5770 1062.8692 1074.8687 1109.2714 1112.8718 1150.2669 1158.9041 1179.3833 1197.9918 1230.0531 1244.3569 1257.4181 1282.4141 1322.5821 1360.8004 1382.6582 1387.9981 1414.5430 1433.7057 1438.3988 1457.7184 1467.3364 1467.6508 1473.5703 1475.7823 1486.6339 1520.9754 1551.2097 1579.7826 1595.0737 1626.4398 2969.2557 2984.3182 2991.0305 3061.5408 3067.7515 3079.1769 3100.8950 3131.0318 3131.8036 3148.5547 3150.0580 3172.4926 3172.8670 3178.6737 4.0002 4.3125 3.0134 3.4573 3.7215 3.3893 3.4640 1.8320 1.6921 1.2422 3.4874 3.0664 5.9786 4.6043 4.4176 3.2001 6.1195 3.3697 5.9024 3.6091 4.5522 3.4051 4.2086 3.8540 5.5757 3.3164 1.5381 4.0829 1.4264 2.3795 1.5048 1.6701 3.9417 4.6855 1.4333 1.3763 1.3829 2.9993 2.3693 1.9032 1.9720 3.5873 2.0862 1.2598 1.4538 1.5394 1.1098 1.4669 1.5544 2.2840 1.5422 1.7095 1.7947 4.6601 1.6015 1.4965 9.1918 1.4365 2.0351 2.1707 1.0862 1.0543 1.1024 1.0486 1.0611 3.9409 7.8370 6.1288 7.5134 6.6375 1.0324 1.0366 1.0651 1.1043 1.0943 1.0999 1.1001 1.0863 1.1002 1.0886 1.0912 1.0937 1.0942 1.0978 0.0035 0.0133 0.0137 0.0177 0.0397 0.0637 0.0711 0.0440 0.0451 0.0397 0.1350 0.1452 0.3611 0.3193 0.4111 0.3387 0.7713 0.4434 0.9065 0.6185 0.9270 0.7715 1.0185 0.9771 1.6003 1.0514 0.5476 1.4879 0.5306 0.9092 0.6121 0.7699 1.8901 2.4818 0.7750 0.7655 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