Gaussian 09 GINC-KIMIK2069 CBGUSER 000256913 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 236.13939999999985 0 1 AuxInfo=1/0/N:18,17,14,13,15,16,7,9,8,11,12,10,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1,17.1/rA:28OO1O1O1NN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s5;s6s7;s1s8;s2s7s8;s3s9s10;s7;s13;s6s14;s4s5;s1;s16;s13;s5;s14;s15;s18;s18;s18;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6153.inp" -scrdir="/scratch/" chk=000256913.chk nprocshared=4 mem=3GB #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 000256913 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 9 10 13 13 14 14 15 16 17 17 17 18 18 18 10 17 11 12 16 8 16 20 9 15 9 11 13 10 11 12 12 14 19 15 21 22 18 26 27 28 23 24 25 1.3581 1.4616 1.214 1.2027 1.2134 1.4175 1.4169 1.0247 1.3527 1.3606 1.4107 1.488 1.4026 1.3655 1.4996 1.5188 1.5101 1.3971 1.0957 1.4043 1.0893 1.0987 1.5018 1.0939 1.0966 1.0961 1.1033 1.0983 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 8 16 9 9 9 11 5 5 10 6 6 7 1 1 8 2 2 7 3 3 9 7 7 14 13 13 15 6 6 14 4 4 5 1 1 1 26 26 27 16 16 16 23 23 24 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 16 20 20 15 11 13 13 10 11 11 7 12 12 8 12 12 7 8 8 9 10 10 14 19 19 15 21 21 14 22 22 5 18 18 26 27 28 27 28 28 23 24 25 24 25 25 118.1303 123.3448 115.3332 120.5362 118.2072 121.7161 118.5175 119.7545 124.1649 114.1746 121.571 122.6174 116.6233 120.7549 117.9835 119.9649 121.9907 122.3153 121.2757 116.3766 122.9599 123.2575 113.7627 119.2456 119.5154 121.2388 118.682 120.7691 120.5487 122.7071 115.6322 121.6605 122.046 124.5921 113.3616 110.8059 108.6379 100.8889 112.6278 112.1713 111.0577 109.7493 112.6483 112.4213 106.8685 106.8735 107.9693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 10 10 10 16 16 20 20 8 8 20 20 15 15 9 9 11 11 13 13 9 9 13 13 9 9 11 11 5 5 11 11 5 5 10 10 6 6 7 7 1 1 8 8 7 7 19 19 13 13 21 21 4 4 4 5 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 10 10 17 17 17 8 8 8 8 16 16 16 16 9 9 15 15 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 18 8 12 26 27 28 10 11 10 11 4 18 4 18 7 12 14 22 6 12 6 12 2 8 2 8 14 19 14 19 1 12 1 12 2 7 2 7 3 10 3 10 3 9 3 9 15 21 15 21 6 22 6 22 23 24 25 23 24 25 136.0342 -46.7494 61.8576 -62.3726 -179.1822 -37.1238 146.2783 153.0043 -23.5936 -0.8574 179.3573 168.5087 -11.2765 -0.9972 178.2412 -0.4266 179.755 -177.0086 3.7838 1.7343 -177.4734 -176.4937 5.5531 4.7787 -173.1745 -1.0365 179.1264 177.7317 -2.1053 -14.8229 168.0205 161.5339 -15.6228 -0.9838 176.9923 -177.6799 0.2962 -18.2592 163.3151 160.9943 -17.4314 28.1352 -153.4445 -154.7632 23.6571 -0.2791 179.8791 179.5551 -0.2868 1.0606 -179.1317 -179.0973 0.7104 1.9389 -116.9998 120.7389 -178.2822 62.7791 -59.4822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7409 LenP2D= 24694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.30D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00198 0.00385 0.01019 0.01208 0.01446 0.01520 0.01610 0.01642 0.01747 0.01773 0.02021 0.02079 0.02085 0.02148 0.02159 0.02217 0.03550 0.04067 0.04335 0.04831 0.07047 0.07477 0.09973 0.10904 0.14339 0.14968 0.15690 0.15931 0.15991 0.16001 0.16003 0.16249 0.16406 0.16930 0.21043 0.22098 0.23079 0.23665 0.23923 0.24550 0.24917 0.24965 0.25060 0.25290 0.25426 0.26016 0.28687 0.30038 0.31258 0.31943 0.32776 0.33407 0.33825 0.33830 0.33951 0.34082 0.34134 0.34166 0.34297 0.34896 0.35159 0.36730 0.39733 0.41848 0.43278 0.43490 0.44192 0.44528 0.45490 0.46147 0.51402 0.53210 0.59600 0.63799 0.73129 0.97754 1.01336 RFO step: Lambda=-3.80806945D-08. 1 2 0.00072088 0.00000046 0.00000044 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 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 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 2.59280 2.81840 2.41696 2.39198 2.38024 2.65079 2.66618 1.94486 2.57900 2.57768 2.68881 2.80974 2.67355 2.63984 2.79864 2.86629 2.83371 2.66321 2.06757 2.67863 2.06725 2.07060 2.88025 2.07662 2.08276 2.07717 2.07956 2.08685 2.08959 2.11998 2.21532 1.97304 2.05356 2.04889 2.10870 2.07264 2.10156 2.17573 1.98232 2.12212 2.14653 2.03943 2.09646 2.05791 2.10842 2.10874 2.12597 2.09212 2.06496 2.11372 2.11768 2.05075 2.07141 2.07620 2.13554 2.07012 2.11704 2.09601 2.15653 2.01856 2.10810 2.14753 2.15013 1.98550 1.92979 1.88613 1.81437 1.95770 1.95001 1.91960 1.90393 1.97294 1.90603 1.91078 1.88507 1.88310 2.40908 -0.86795 1.04228 -1.10649 3.13745 -0.68885 2.53534 2.76751 -0.29148 -0.03269 3.10051 2.78143 -0.36855 0.01118 -3.08810 0.00962 -3.13342 3.09308 -0.09216 -0.02326 3.07469 3.13009 -0.02934 -0.03718 3.08658 0.01433 -3.13638 -3.10212 0.03036 -0.20844 3.06862 2.84427 -0.16186 0.06289 -3.06123 -2.99895 0.16012 0.09864 -3.09124 -3.00192 0.09138 0.12675 -2.96643 3.12895 0.03576 0.00471 3.13913 -3.12744 0.00697 -0.01761 3.12550 3.13107 -0.00900 -0.51170 -2.64185 1.54493 2.63830 0.50815 -1.58825 -0.00001 0.00005 0.00006 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00018 0.00002 0.00000 -0.00002 -0.00005 -0.00003 0.00005 0.00002 -0.00001 0.00002 -0.00006 0.00001 -0.00002 0.00008 -0.00001 -0.00004 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00025 0.00005 -0.00014 0.00014 0.00000 -0.00003 0.00002 0.00001 0.00014 -0.00008 -0.00007 -0.00002 0.00002 0.00000 0.00013 -0.00016 0.00002 0.00000 -0.00006 0.00006 0.00002 -0.00005 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00003 -0.00012 -0.00001 -0.00001 0.00011 -0.00001 0.00003 -0.00001 -0.00005 0.00002 -0.00001 0.00008 -0.00002 -0.00078 -0.00085 0.00059 0.00054 0.00051 0.00050 0.00056 0.00028 0.00034 -0.00036 -0.00023 -0.00018 -0.00005 -0.00010 -0.00012 -0.00008 -0.00007 0.00021 0.00023 0.00017 0.00019 -0.00021 -0.00017 -0.00017 -0.00013 -0.00007 -0.00004 -0.00012 -0.00008 0.00002 0.00010 -0.00005 0.00004 0.00002 -0.00001 0.00007 0.00003 -0.00018 -0.00014 -0.00020 -0.00016 0.00014 0.00010 0.00007 0.00003 -0.00008 -0.00009 -0.00012 -0.00013 0.00017 0.00015 0.00018 0.00017 0.00108 0.00114 0.00118 0.00095 0.00101 0.00106 -0.00003 0.00003 0.00004 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00004 0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00009 0.00005 -0.00005 0.00009 0.00000 0.00000 -0.00002 0.00002 0.00013 -0.00007 -0.00008 0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00001 -0.00004 0.00003 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00001 0.00005 -0.00003 0.00010 -0.00006 -0.00012 0.00010 0.00001 0.00005 0.00004 0.00004 -0.00004 -0.00008 -0.00001 0.00034 0.00062 0.00105 0.00115 0.00112 0.00019 0.00038 -0.00018 0.00001 -0.00017 -0.00014 0.00019 0.00022 -0.00011 -0.00014 0.00037 -0.00038 -0.00005 -0.00003 -0.00008 -0.00006 -0.00003 -0.00001 0.00000 0.00003 0.00003 0.00016 0.00000 0.00012 0.00013 -0.00015 -0.00007 -0.00035 0.00005 0.00002 0.00022 0.00020 -0.00011 -0.00010 -0.00014 -0.00012 0.00004 0.00003 0.00033 0.00031 0.00020 0.00019 0.00007 0.00006 -0.00042 0.00036 -0.00042 0.00037 -0.00026 -0.00027 -0.00031 -0.00029 -0.00029 -0.00034 0.00002 0.00021 0.00006 -0.00001 0.00000 -0.00002 -0.00003 0.00005 -0.00001 -0.00001 0.00002 -0.00007 0.00001 0.00002 0.00011 0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00016 0.00011 -0.00019 0.00023 0.00000 -0.00003 0.00000 0.00003 0.00027 -0.00014 -0.00015 0.00000 0.00001 -0.00001 0.00011 -0.00013 0.00004 0.00001 -0.00011 0.00010 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00006 -0.00002 0.00008 -0.00015 0.00009 -0.00007 -0.00001 0.00009 0.00005 0.00004 -0.00001 0.00006 -0.00006 -0.00001 -0.00003 -0.00044 -0.00023 0.00164 0.00169 0.00163 0.00069 0.00094 0.00011 0.00036 -0.00052 -0.00037 0.00001 0.00017 -0.00021 -0.00025 0.00030 -0.00044 0.00016 0.00021 0.00009 0.00013 -0.00025 -0.00018 -0.00017 -0.00010 -0.00004 0.00012 -0.00012 0.00004 0.00015 -0.00005 -0.00012 -0.00032 0.00008 0.00001 0.00030 0.00023 -0.00030 -0.00024 -0.00034 -0.00028 0.00018 0.00012 0.00040 0.00035 0.00012 0.00010 -0.00004 -0.00006 -0.00026 0.00052 -0.00024 0.00054 0.00082 0.00087 0.00087 0.00067 0.00071 0.00072 2.59281 2.81861 2.41702 2.39197 2.38024 2.65077 2.66616 1.94491 2.57899 2.57767 2.68883 2.80967 2.67356 2.63986 2.79874 2.86631 2.83367 2.66320 2.06757 2.67863 2.06726 2.07060 2.88019 2.07662 2.08274 2.07715 2.07958 2.08686 2.08959 2.11982 2.21542 1.97286 2.05379 2.04888 2.10868 2.07264 2.10159 2.17600 1.98217 2.12198 2.14653 2.03944 2.09644 2.05803 2.10829 2.10878 2.12598 2.09201 2.06505 2.11370 2.11767 2.05078 2.07140 2.07618 2.13556 2.07012 2.11706 2.09599 2.15653 2.01857 2.10808 2.14746 2.15011 1.98558 1.92964 1.88622 1.81430 1.95769 1.95010 1.91965 1.90397 1.97293 1.90609 1.91073 1.88506 1.88306 2.40864 -0.86818 1.04391 -1.10481 3.13908 -0.68817 2.53628 2.76762 -0.29112 -0.03321 3.10014 2.78145 -0.36838 0.01098 -3.08835 0.00992 -3.13387 3.09324 -0.09195 -0.02318 3.07482 3.12984 -0.02952 -0.03734 3.08648 0.01429 -3.13626 -3.10224 0.03040 -0.20829 3.06857 2.84415 -0.16218 0.06297 -3.06122 -2.99865 0.16035 0.09835 -3.09148 -3.00226 0.09110 0.12693 -2.96631 3.12935 0.03611 0.00483 3.13923 -3.12749 0.00691 -0.01787 3.12602 3.13083 -0.00846 -0.51087 -2.64098 1.54581 2.63897 0.50886 -1.58754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000013 0.003424 0.000721 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.963003e-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 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 9 10 13 13 14 14 15 16 17 17 17 18 18 18 10 17 11 12 16 8 16 20 9 15 9 11 13 10 11 12 12 14 19 15 21 22 18 26 27 28 23 24 25 1.372 1.4914 1.279 1.2658 1.2596 1.4027 1.4109 1.0292 1.3647 1.364 1.4229 1.4869 1.4148 1.3969 1.481 1.5168 1.4995 1.4093 1.0941 1.4175 1.0939 1.0957 1.5242 1.0989 1.1021 1.0992 1.1005 1.1043 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 8 8 16 9 9 9 11 5 5 10 6 6 7 1 1 8 2 2 7 3 3 9 7 7 14 13 13 15 6 6 14 4 4 5 1 1 1 26 26 27 16 16 16 23 23 24 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 16 20 20 15 11 13 13 10 11 11 7 12 12 8 12 12 7 8 8 9 10 10 14 19 19 15 21 21 14 22 22 5 18 18 26 27 28 27 28 28 23 24 25 24 25 25 121.4661 126.9283 113.0471 117.6604 117.3925 120.8198 118.7535 120.4108 124.66 113.5783 121.5886 122.9868 116.8506 120.1182 117.9098 120.8034 120.8219 121.8089 119.8698 118.3134 121.1072 121.3339 117.4995 118.6828 118.9574 122.3577 118.6089 121.2972 120.0926 123.5599 115.6548 120.7852 123.0441 123.1933 113.7608 110.5686 108.0673 103.9555 112.1679 111.7273 109.985 109.0872 113.041 109.2075 109.4799 108.0067 107.8934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 10 10 10 16 16 20 20 8 8 20 20 15 15 9 9 11 11 13 13 9 9 13 13 9 9 11 11 5 5 11 11 5 5 10 10 6 6 7 7 1 1 8 8 7 7 19 19 13 13 21 21 4 4 4 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 10 10 17 17 17 8 8 8 8 16 16 16 16 9 9 15 15 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 8 12 26 27 28 10 11 10 11 4 18 4 18 7 12 14 22 6 12 6 12 2 8 2 8 14 19 14 19 1 12 1 12 2 7 2 7 3 10 3 10 3 9 3 9 15 21 15 21 6 22 6 22 23 24 25 23 24 138.03 -49.73 59.7181 -63.3975 179.7625 -39.4684 145.2643 158.5668 -16.7005 -1.8729 177.6463 159.3644 -21.1164 0.6408 -176.9349 0.5511 -179.5318 177.2204 -5.2801 -1.3328 176.1666 179.3407 -1.681 -2.1301 176.8483 0.821 -179.7012 -177.7383 1.7395 -11.9425 175.8189 162.9645 -9.274 3.6034 -175.3954 -171.827 9.1742 5.6519 -177.1151 -171.9973 5.2358 7.2622 -169.9642 179.2756 2.0492 0.2698 179.8587 -179.1893 0.3996 -1.0088 179.0782 179.3972 -0.5158 -29.318 -151.3668 88.5182 151.1635 29.1148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.13939999999985 AuxInfo=1/0/N:18,17,14,13,15,16,7,9,8,11,12,10,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1,17.1/rA:28OO1O1O1NN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s5;s6s7;s1s8;s2s7s8;s3s9s10;s7;s13;s6s14;s4s5;s1;s16;s13;s5;s14;s15;s18;s18;s18;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.682737 0.000000 2.901728 5.348901 0.000000 2.564801 4.729941 4.619262 0.000000 2.815553 2.722405 4.793713 2.303128 0.000000 4.825471 4.790796 2.808493 6.473822 5.663703 0.000000 4.202100 2.370487 3.630416 5.216758 3.795523 2.424304 0.000000 2.334363 2.369130 3.581953 2.844172 1.417453 4.249209 2.538793 0.000000 3.752938 3.638242 2.396030 5.225958 4.315616 1.352727 1.410716 2.901985 0.000000 1.358053 3.596538 2.391484 2.906609 2.459221 3.747875 2.880581 1.365525 2.536847 0.000000 3.708024 1.213998 4.146381 4.194741 2.449256 3.784129 1.487981 1.499582 2.532048 2.501517 0.000000 2.484643 4.182047 1.202741 4.165368 3.837415 2.444982 2.547180 2.515966 1.518789 1.510128 2.971095 0.000000 5.584604 2.841033 4.794177 6.532331 4.943768 2.811257 1.402558 3.828854 2.417969 4.277892 2.500546 3.820809 0.000000 6.374555 4.235311 5.011070 7.592472 6.182376 2.426527 2.415297 4.949217 2.758790 5.105896 3.778130 4.276642 1.397086 0.000000 6.016320 5.007005 4.158331 7.528741 6.445014 1.360564 2.756325 5.078640 2.328271 4.852965 4.243589 3.701165 2.409810 1.404307 0.000000 2.912407 4.018745 5.181395 1.213393 1.416899 6.605776 4.979080 2.494934 5.279624 3.053708 3.723528 4.473981 6.201593 7.391293 7.525251 0.000000 1.461582 5.901579 2.805249 2.871286 3.993111 5.353033 5.199823 3.546495 4.478199 2.419135 4.880169 2.984969 6.587613 7.227101 6.659936 3.689315 0.000000 4.232972 4.804924 6.672002 2.407645 2.439361 8.008982 6.206569 3.789500 6.666820 4.491874 4.821604 5.944516 7.316247 8.588678 8.853456 1.501779 4.971512 0.000000 6.195531 2.542530 5.749902 6.857731 5.057158 3.906839 2.163764 4.181873 3.413491 4.910350 2.702388 4.706771 1.095681 2.177174 3.416085 6.364614 7.296680 7.308747 0.000000 3.730518 2.373425 5.631988 3.206089 1.024659 6.123694 4.008403 2.074129 4.795789 3.298150 2.551079 4.584057 4.945020 6.269551 6.732549 2.129045 4.982686 2.590226 4.846003 0.000000 7.443974 4.924404 6.071249 8.603601 7.101216 3.404627 3.410566 5.934131 3.847618 6.173178 4.664312 5.364888 2.166927 1.089317 2.171113 8.346890 8.315933 9.482896 2.522589 7.090729 0.000000 6.884737 6.095274 4.773767 8.503449 7.511423 2.086045 3.854030 6.129820 3.300112 5.794697 5.340799 4.530886 3.420460 2.190640 1.098695 8.560959 7.412865 9.912664 4.349214 7.819523 2.534692 0.000000 4.672828 5.817836 7.121877 2.564018 3.377401 8.740043 7.086252 4.622433 7.419747 5.123967 5.757771 6.543021 8.251570 9.488106 9.665294 2.143009 5.122527 1.103337 8.297467 3.666398 10.412298 10.702568 0.000000 5.045602 4.613094 7.251360 3.126533 2.774175 8.328978 6.329769 4.133117 6.977622 5.060926 4.880112 6.442768 7.301699 8.633733 9.049837 2.175277 5.838704 1.098283 7.147685 2.623902 9.454042 10.132714 1.768287 0.000000 4.419026 5.061512 7.070382 3.142931 2.746998 8.307797 6.497505 4.104778 6.980518 4.794081 5.114084 6.296395 7.572423 8.844259 9.128726 2.172981 5.298646 1.098908 7.537558 2.695677 9.720628 10.182963 1.768845 1.777219 0.000000 2.113937 6.324652 2.172168 3.872145 4.777470 4.860070 5.207300 4.054802 4.229902 2.743543 5.199678 2.734792 6.533362 6.968358 6.211752 4.666410 1.093923 6.008509 7.364871 5.743793 8.050312 6.842875 6.202963 6.836537 6.321240 0.000000 2.088793 5.888873 3.109082 2.361156 3.950053 5.673881 5.360729 3.627097 4.740591 2.715458 4.941815 3.291333 6.744349 7.446319 6.949165 3.415514 1.096554 4.699033 7.399588 4.973939 8.526002 7.733613 4.734874 5.481556 5.236949 1.822672 0.000000 1.985650 6.604500 3.805182 3.172932 4.422333 6.299187 6.091266 4.240157 5.428249 3.240643 5.656351 3.968651 7.478618 8.152307 7.599196 3.934406 1.096056 4.985874 8.144551 5.361348 9.236556 8.341536 5.002687 5.969905 5.168692 1.817404 1.807613 0.000000 0.7896009 0.3115780 0.2296348 -14.02229 -10.01690 -10.01373 -10.01224 -9.98771 -9.97057 -9.96870 -9.96186 -9.94850 -9.94518 -9.94078 -9.93060 -9.90798 -1.01654 -1.00912 -0.99523 -0.98295 -0.89805 -0.86973 -0.77877 -0.75748 -0.72216 -0.68936 -0.65484 -0.63799 -0.60958 -0.58846 -0.55558 -0.54377 -0.51463 -0.49477 -0.47941 -0.46169 -0.45594 -0.44176 -0.43636 -0.42776 -0.41894 -0.40630 -0.40082 -0.39502 -0.38764 -0.37997 -0.37226 -0.36896 -0.36409 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85940 0.94389 0.89897 1.17899 1.08575 1.18356 0.32827 0.22789 0.39840 1.13244 0.85922 0.97264 0.84513 1.33755 1.08412 0.98440 0.41868 0.20004 0.33422 1.13247 0.85916 0.97901 0.84423 1.35243 1.09666 0.95056 0.40060 0.17724 0.32594 1.13243 0.85924 0.97141 0.84039 1.32103 1.07710 1.01941 0.42935 0.19827 0.35653 1.15916 0.83111 0.82394 0.74954 0.96191 0.99851 1.15265 0.10907 0.18786 0.47400 1.15976 0.83027 0.89172 0.74963 0.93001 1.16595 0.82725 -0.12753 0.25742 0.26547 1.17430 0.81376 0.75660 0.43640 0.92318 0.91897 0.79021 -0.13251 -0.24319 0.18512 1.17429 0.81391 0.75301 0.37215 0.83702 0.91757 0.84562 -0.03003 -0.07047 0.17233 1.17435 0.81371 0.76001 0.47335 0.89125 0.91532 0.77898 0.00652 0.16364 0.20173 1.17438 0.81380 0.76883 0.35812 0.83378 0.91956 0.80130 0.05640 -0.00516 0.13660 1.17447 0.81365 0.78642 0.35387 0.94121 0.86515 0.72462 0.23652 0.09945 0.16908 1.17450 0.81369 0.79063 0.33632 0.92747 0.88263 0.71167 0.14081 0.06280 0.15714 1.17438 0.81400 0.75921 0.53329 0.92605 0.95881 0.73131 -0.01857 0.19735 0.20615 1.17438 0.81410 0.75904 0.50970 0.94863 0.91942 0.75572 0.07821 -0.01266 0.22102 1.17444 0.81413 0.77275 0.50222 0.92138 0.91150 0.74689 0.15038 0.15438 0.20958 1.17452 0.81416 0.79671 0.21824 0.87554 0.87823 0.74444 0.08199 0.03299 0.13486 1.17434 0.81422 0.75365 0.68971 0.95991 0.70369 0.97972 0.16496 0.06921 0.20669 1.17415 0.81429 0.72496 0.71848 0.90054 0.92305 0.93509 0.18941 0.21734 0.21434 0.50923 0.19962 0.48629 0.17770 0.51448 0.24196 0.51362 0.23073 0.50399 0.23475 0.50702 0.24735 0.50666 0.24671 0.51094 0.22843 0.51014 0.23122 0.51664 0.26213 0.2954 -3.7351 -0.5127 3.7816 -81.4631 -106.7522 -104.8693 -1.7277 3.7180 0.7523 16.2318 -9.0573 -7.1744 -1.7277 3.7180 0.7523 67.9551 15.3690 55.5465 -29.1054 -54.1357 14.0075 3.5874 9.1259 9.4744 4.9809 -3576.0733 -1590.2377 -268.3371 35.2361 15.7813 -87.7270 156.6106 -28.9773 151.6168 -858.7557 -773.1856 -289.8530 20.4480 21.1826 -3.8989 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 0 236.13939999999985 AuxInfo=1/0/N:18,17,14,13,15,16,7,9,8,11,12,10,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1,17.1/rA:28OO1O1O1NN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s5;s6s7;s1s8;s2s7s8;s3s9s10;s7;s13;s6s14;s4s5;s1;s16;s13;s5;s14;s15;s18;s18;s18;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.735006 0.000000 2.865615 5.487184 0.000000 2.722506 4.786153 5.050112 0.000000 2.848175 2.685914 4.888033 2.348437 0.000000 4.947102 4.864547 2.792647 6.560948 5.676446 0.000000 4.282227 2.418943 3.694932 5.288259 3.777387 2.449798 0.000000 2.372400 2.390781 3.668656 2.941438 1.402739 4.281002 2.548097 0.000000 3.840063 3.698994 2.426232 5.337517 4.314909 1.364746 1.422858 2.919638 0.000000 1.372049 3.657817 2.413484 3.073309 2.479503 3.804033 2.927162 1.396942 2.578687 0.000000 3.729650 1.279001 4.211294 4.254768 2.413070 3.798953 1.486853 1.480974 2.530424 2.512392 0.000000 2.497663 4.225867 1.265780 4.397815 3.838319 2.456226 2.547742 2.519254 1.516775 1.499534 2.948347 0.000000 5.693620 2.880556 4.860711 6.564717 4.928351 2.848198 1.414779 3.847975 2.441891 4.341760 2.518326 3.835701 0.000000 6.506084 4.286910 5.046425 7.617171 6.177633 2.451032 2.429344 4.975434 2.775728 5.174410 3.798497 4.290991 1.409312 0.000000 6.146359 5.064353 4.152604 7.565099 6.441883 1.364050 2.767081 5.100382 2.331550 4.910094 4.252817 3.706707 2.430729 1.417468 0.000000 3.009489 3.975909 5.443472 1.259568 1.410883 6.641209 4.975839 2.517224 5.318422 3.140491 3.702979 4.584320 6.171126 7.367450 7.518845 0.000000 1.491433 6.038627 2.939741 3.116774 4.096469 5.463933 5.320239 3.652703 4.593042 2.498645 4.970599 3.110706 6.719382 7.355365 6.770771 3.879619 0.000000 4.332880 4.721481 6.914190 2.451858 2.458971 8.055722 6.198487 3.814879 6.709152 4.578992 4.796016 6.046021 7.276015 8.562876 8.855349 1.524161 5.172715 0.000000 6.281546 2.557118 5.818823 6.855731 5.022711 3.941943 2.167387 4.185499 3.431076 4.959689 2.716856 4.711348 1.094113 2.198579 3.442515 6.298504 7.414991 7.223526 0.000000 3.797745 2.214979 5.678531 3.221836 1.029177 6.108107 3.936436 2.038931 4.758513 3.317157 2.455075 4.547869 4.871374 6.219088 6.696175 2.097132 5.105360 2.582308 4.744874 0.000000 7.586851 4.985210 6.105681 8.616058 7.105910 3.426084 3.433998 5.970194 3.868701 6.250151 4.700194 5.383315 2.187382 1.093944 2.181949 8.317972 8.448280 9.449961 2.563194 7.050370 0.000000 7.029235 6.147487 4.755156 8.528953 7.509359 2.086958 3.862207 6.152602 3.304569 5.855218 5.347270 4.542653 3.432895 2.190814 1.095714 8.551829 7.523402 9.914638 4.368757 7.787725 2.526801 0.000000 4.973812 5.535542 7.522668 2.627613 3.334124 8.728700 6.955636 4.608107 7.414152 5.281030 5.599506 6.714324 8.025374 9.284210 9.546064 2.151984 5.568049 1.100458 7.978819 3.522515 10.166745 10.585251 0.000000 5.004575 4.301784 7.417581 3.320395 2.604253 8.219928 6.137214 3.993284 6.865082 5.013807 4.667070 6.424055 7.055343 8.408828 8.873905 2.204566 6.013351 1.104313 6.841282 2.277717 9.213990 9.957363 1.800286 0.000000 4.376698 5.336433 7.136114 2.964465 2.973025 8.506463 6.733428 4.272502 7.159516 4.869179 5.351008 6.367693 7.863347 9.136149 9.370411 2.157481 5.206077 1.105766 7.847578 3.122280 10.049347 10.423155 1.784951 1.786783 0.000000 2.140927 6.470636 2.271960 4.124608 4.870639 5.000434 5.344304 4.158547 4.366500 2.818003 5.294279 2.873810 6.687647 7.124940 6.354925 4.851072 1.098901 6.201261 7.503793 5.849766 8.210159 6.990346 6.631610 6.986514 6.244777 0.000000 2.111561 6.071877 3.417239 2.634955 4.094628 5.680743 5.454837 3.757104 4.804662 2.805164 5.056836 3.451051 6.823777 7.481684 6.941577 3.655141 1.102150 4.970523 7.482874 5.122444 8.557673 7.699138 5.182436 5.844595 5.182988 1.826556 0.000000 2.055071 6.734914 3.870865 3.402896 4.541699 6.469145 6.237678 4.357608 5.577536 3.334465 5.755398 4.087031 7.648176 8.336668 7.776926 4.132290 1.099189 5.196898 8.293633 5.519644 9.429799 8.531639 5.553071 6.124867 5.020736 1.819370 1.803067 0.000000 0.7387304 0.3079803 0.2247982 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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7395 LenP2D= 24552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.45D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -872.233383501465 -872.227542975981 0.005840525484 -872.156268244024 0.071274731958 -870.620881829473 1.535386414551 -870.620842765479 0.000039063994 -869.641719597622 0.979123167857 -869.855789931204 -0.214070333582 -862.746546628902 7.109243302302 -870.227692919151 -7.481146290250 -868.981628259533 1.246064659618 -872.273360962144 -3.291732702611 -872.318331905846 -0.044970943702 -872.522183460553 -0.203851554706 -872.547960178473 -0.025776717920 -872.555438626001 -0.007478447529 -872.556239358674 -0.000800732672 -872.556358026916 -0.000118668242 -872.556368012007 -0.000009985091 -872.556372607066 -0.000004595059 -872.556373634077 -0.000001027011 -872.556374567951 -0.000000933874 -872.556374734187 -0.000000166236 -872.556374753308 -0.000000019121 -872.556374755297 -0.000000001989 -872.556374755779 -0.000000000482 -872.556374755874 -0.000000000095 -872.556374755887 -0.000000000013 -872.556374755908 -0.000000000021 -872.556374756 28 8.695777920633e+02 -4.620098522741e+03 1.587904955271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16221338e-01 -1.46948428e+00 -2.01719170e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000078136 -0.002715006 -0.005426677 -0.010269329 -0.081676267 0.021210819 0.008703369 0.085298607 0.001873486 -0.007283204 0.061079746 0.022518753 0.007214074 0.008749311 -0.003149281 0.005969954 0.010214258 0.000081712 -0.002926542 -0.002114487 -0.001130736 0.001334117 -0.031411079 0.008476456 -0.000307183 0.003966002 -0.000588943 0.007214113 0.012030582 -0.004055058 -0.001331697 0.079992362 -0.021367730 -0.004881505 -0.090379458 0.000587849 -0.000784835 -0.011726672 0.002720113 0.008751389 -0.003305719 0.001327692 0.003283568 0.008364489 -0.002257937 0.012742935 -0.059069629 -0.017739043 -0.011217719 0.009611357 -0.009675496 -0.018262753 -0.003589022 0.000453924 -0.001389124 0.000821970 -0.000185695 -0.001211375 -0.000666379 0.003245452 0.003204267 -0.001014537 0.000278305 -0.001459481 -0.001608077 -0.000004872 0.002595393 0.001356260 0.000323473 0.003156728 -0.003958027 0.002502086 0.002165834 -0.002077973 -0.003986709 -0.000529812 0.004039338 0.000202745 -0.000618608 0.002085454 0.002073265 -0.003940709 0.007702597 0.001692048 0.090379458 0.022008340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -872.578375683302 -872.578401846849 -0.000026163547 -872.578400944114 0.000000902735 -872.578401963594 -0.000001019480 -872.578401964272 -0.000000000679 -872.578402015554 -0.000000051282 -872.578402018560 -0.000000003005 -872.578402018708 -0.000000000148 -872.578402018773 -0.000000000065 -872.578402018746 0.000000000026 -872.578402019 10 8.686333104628e+02 -4.584669296919e+03 1.570732126530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V -18.807562 -18.784976 -18.777709 -18.753025 -14.056418 -14.027399 -10.022274 -10.019446 -10.013237 -10.000148 -9.981686 -9.978207 -9.965818 -9.956968 -9.951010 -9.946498 -9.941249 -9.913631 -0.993561 -0.978888 -0.967313 -0.961278 -0.895692 -0.876455 -0.781231 -0.757315 -0.723138 -0.689963 -0.659339 -0.641214 -0.613701 -0.593398 -0.558003 -0.548603 -0.516885 -0.493775 -0.479063 -0.461835 -0.454235 -0.440256 -0.436228 -0.423297 -0.413133 -0.402999 -0.399328 -0.392271 -0.382722 -0.378384 -0.374008 -0.364590 -0.364060 -0.359063 -0.356736 -0.339140 -0.316762 -0.291489 -0.284688 -0.270726 -0.266624 -0.245912 -0.224994 -0.222006 -0.220346 -0.209415 -0.158682 -0.104278 -0.074483 -0.040847 -0.024126 0.019461 0.029919 0.059981 0.086085 0.092967 0.103168 0.108074 0.112928 0.122339 0.129099 0.139070 0.147965 0.153659 0.159788 0.166630 0.175743 0.180730 0.183209 0.186557 0.196330 0.203325 0.216809 0.222160 0.231107 0.238429 0.246460 0.248013 0.258305 0.262397 0.268801 0.274961 0.284226 0.291135 0.298087 0.305093 0.312862 0.317468 0.327544 0.330838 0.336971 0.342835 0.352971 0.356195 0.365974 0.379108 0.379949 0.392729 0.405975 0.409886 0.418533 0.425826 0.428004 0.453731 0.458304 0.471579 0.486024 0.491592 0.523853 0.528263 0.540272 0.544875 0.559602 0.569498 0.578603 0.586252 0.603589 0.626893 0.641640 0.645956 0.667506 0.684864 0.716353 0.724629 0.744140 0.748207 0.779945 0.790547 0.809137 0.820475 0.837225 0.845339 0.854460 0.879284 0.903032 0.906256 0.923906 0.933081 0.942784 0.969523 0.984449 1.015330 1.035944 1.058313 1.059721 1.071246 1.091534 1.103681 1.117243 1.131900 1.143781 1.151782 1.178661 1.193358 1.198993 1.229816 1.231024 1.354001 1.414130 1.497065 1.638753 1.676367 1.706879 1.752817 22.233947 22.394759 22.427173 22.508099 22.523373 22.561433 22.567092 22.597476 22.628165 22.653780 22.696061 22.732955 31.475234 31.526175 41.512818 41.523823 41.542705 41.555646 29.116502 29.117233 29.116570 29.117130 22.044572 22.045584 15.959082 15.954024 15.954503 15.954944 15.953410 15.952528 15.955460 15.951629 15.954164 15.954925 15.958148 15.955027 2.445875 2.539119 2.585956 2.653463 1.871455 2.190944 1.733717 1.696629 1.735587 1.616557 1.713000 1.739721 1.639509 1.689712 1.641909 1.709216 1.410643 1.672849 1.642135 1.499488 1.716635 1.544814 1.345444 1.378437 1.202328 1.289850 1.526565 2.150361 1.521498 1.429245 1.423045 1.708204 1.745177 1.459804 1.939718 1.508439 1.758379 1.943544 1.503660 1.484928 2.220808 2.309606 2.121325 2.133636 2.368488 2.139798 2.027662 1.711540 1.706322 2.036457 2.116711 2.009642 2.091634 1.503550 1.524437 1.860465 1.299014 1.758926 1.423402 1.381237 1.575471 1.454911 1.452434 1.776812 1.681109 1.429572 1.530898 1.613333 1.597952 1.438085 1.666992 1.594828 1.810627 1.428366 1.569889 1.455687 1.531267 1.479322 1.716159 1.421985 1.358375 1.741192 1.706552 1.655344 1.433205 2.013141 1.951197 2.070974 2.142755 1.704660 2.021927 1.609374 1.915473 1.762863 2.322671 1.813463 2.724092 2.218128 1.830720 1.628058 2.064213 2.124826 2.461901 2.250420 2.268797 2.843346 2.880383 2.384610 2.655761 2.276905 1.999366 1.885455 2.557621 3.138474 2.107458 2.089526 2.551564 2.090087 2.170631 2.352376 2.316156 2.525667 2.400995 2.519225 2.546459 2.585018 2.489770 2.544217 2.723383 2.669540 2.546772 2.417820 2.570731 2.809294 2.846943 2.912056 2.678910 2.860502 2.487388 2.801879 2.900211 2.687513 2.608247 2.862067 2.893793 2.787198 2.797540 2.839520 2.644739 2.798455 2.964517 2.917654 2.768486 2.762623 2.949095 2.689341 2.678617 3.436050 3.366407 4.078168 5.145122 5.116168 5.223830 5.380452 57.418190 57.405677 57.409169 57.402910 57.393244 57.404908 57.415568 57.386904 57.390836 57.399003 57.392732 57.380992 80.072773 80.068117 105.844699 105.844024 105.844071 105.840946 8.686333104628D+02 PT5078.400S 2018-02-23T14:38:33.000+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 O O O O N N C C C C C C C C C C C C H H H H H H H H H H -0.237413 -0.168432 -0.118296 -0.205156 -0.447751 0.050070 0.377170 0.214596 -0.178868 0.142375 -0.164427 0.002345 -0.281973 -0.167572 -0.357648 0.248343 -0.516112 -0.811640 0.291151 0.336006 0.243558 0.255641 0.261266 0.245627 0.246636 0.260636 0.258639 0.221226 0.00000 -14.02740 -10.02227 -10.01945 -10.01324 -10.00015 -9.98169 -9.97821 -9.96582 -9.95697 -9.95101 -9.94650 -9.94125 -9.91363 -0.99356 -0.97889 -0.96731 -0.96128 -0.89569 -0.87645 -0.78123 -0.75731 -0.72314 -0.68996 -0.65934 -0.64121 -0.61370 -0.59340 -0.55800 -0.54860 -0.51689 -0.49378 -0.47906 -0.46184 -0.45424 -0.44026 -0.43623 -0.42330 -0.41313 -0.40300 -0.39933 -0.39227 -0.38272 -0.37838 -0.37401 -0.36459 -0.36406 -0.35906 -0.35674 -0.33914 -0.31676 -0.29149 -0.28469 -0.27073 -0.26662 -0.24591 -0.22499 -0.22201 -0.22035 -0.20941 -0.15868 -0.10428 -0.07448 -0.04085 -0.02413 0.01946 0.02992 0.05998 0.08609 0.09297 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85942 0.94295 0.90015 1.16314 1.06877 1.20207 0.32281 0.23469 0.42015 1.13255 0.85913 0.97532 0.87778 1.33062 1.04825 0.97911 0.43417 0.22282 0.35925 1.13258 0.85907 0.98243 0.87098 1.35377 1.04396 0.95234 0.41889 0.21849 0.32782 1.13252 0.85918 0.97458 0.86312 1.30579 1.05318 1.01797 0.43870 0.22884 0.35775 1.15917 0.83108 0.82662 0.74658 0.97437 1.00677 1.13330 0.10234 0.19632 0.45017 1.15981 0.83021 0.89547 0.75819 0.92199 1.16352 0.82106 -0.10899 0.24673 0.25038 1.17432 0.81378 0.75557 0.44427 0.91396 0.91522 0.79166 -0.17495 -0.31603 0.21234 1.17430 0.81389 0.75519 0.37866 0.84257 0.91609 0.83476 -0.06356 -0.05258 0.19499 1.17437 0.81374 0.75871 0.48498 0.88311 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23 24 25 26 27 28 O O O O N N C C C C C C C C C C C C H H H H H H H H H H -0.246447 -0.219005 -0.160322 -0.231621 -0.426713 0.061630 0.469853 0.205683 -0.226950 0.154698 -0.179065 0.023289 -0.288804 -0.168647 -0.345676 0.230442 -0.508969 -0.772484 0.296730 0.340766 0.242258 0.257181 0.258954 0.223367 0.257132 0.268821 0.253316 0.230581 0.00000 1.40447432e-01 -1.35441125e+00 1.70936614e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3570 -3.4426 0.4345 3.4882 -82.1405 -106.2536 -106.5841 -3.2032 6.8267 1.5966 16.1856 -7.9276 -8.2580 -3.2032 6.8267 1.5966 73.4755 30.1543 70.0041 -34.3720 -52.5012 23.4384 3.9359 5.1638 26.2820 10.0971 -3609.2567 -1635.2123 -330.9747 29.6100 80.3413 -118.1411 191.9751 -28.2473 187.2781 -865.5515 -785.1629 -324.7036 22.8230 36.0528 -13.9479 0 -872.578402 4.998E-9 1.937E-5 12.0335858,-5.8939539,-6.1396319,-2.3815267,5.0754655,1.187052 C01 [X(C12H10N2O4)] 0.1404474 -1.3544113 0.1709366 @ 0.000022777 -0.000033294 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0.000004152 -0.000004410 -0.000004402 236.13939999999985 AuxInfo=1/0/N:18,17,14,13,15,16,7,9,8,11,12,10,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1,17.1/rA:28OO1O1O1NN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s5;s6s7;s1s8;s2s7s8;s3s9s10;s7;s13;s6s14;s4s5;s1;s16;s13;s5;s14;s15;s18;s18;s18;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000256913 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.13939999999985 0 1 AuxInfo=1/0/N:18,17,14,13,15,16,7,9,8,11,12,10,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1,17.1/rA:28OO1O1O1NN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s5;s6s7;s1s8;s2s7s8;s3s9s10;s7;s13;s6s14;s4s5;s1;s16;s13;s5;s14;s15;s18;s18;s18;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7145.inp" -scrdir="/scratch/" chk=000256913-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 000256913 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000164 0.000041 0.055610 0.012189 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.122632e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1272.7254858573 200 472 200 64 64 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 28 28 28 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 0 236.13939999999985 AuxInfo=1/0/N:18,17,14,13,15,16,7,9,8,11,12,10,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1,17.1/rA:28OO1O1O1NN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s5;s6s7;s1s8;s2s7s8;s3s9s10;s7;s13;s6s14;s4s5;s1;s16;s13;s5;s14;s15;s18;s18;s18;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.735006 0.000000 2.865615 5.487184 0.000000 2.722505 4.786152 5.050111 0.000000 2.848175 2.685915 4.888033 2.348437 0.000000 4.947102 4.864546 2.792647 6.560947 5.676445 0.000000 4.282227 2.418943 3.694933 5.288259 3.777387 2.449798 0.000000 2.372400 2.390781 3.668656 2.941438 1.402739 4.281001 2.548097 0.000000 3.840063 3.698994 2.426233 5.337517 4.314909 1.364745 1.422858 2.919638 0.000000 1.372049 3.657817 2.413483 3.073309 2.479502 3.804032 2.927162 1.396942 2.578686 0.000000 3.729650 1.279000 4.211294 4.254768 2.413070 3.798952 1.486852 1.480974 2.530424 2.512392 0.000000 2.497664 4.225867 1.265780 4.397815 3.838319 2.456225 2.547743 2.519255 1.516774 1.499535 2.948347 0.000000 5.693620 2.880556 4.860712 6.564717 4.928351 2.848197 1.414779 3.847975 2.441891 4.341760 2.518326 3.835701 0.000000 6.506084 4.286910 5.046426 7.617171 6.177633 2.451032 2.429344 4.975433 2.775728 5.174410 3.798497 4.290991 1.409312 0.000000 6.146359 5.064353 4.152605 7.565099 6.441883 1.364050 2.767081 5.100382 2.331551 4.910094 4.252817 3.706707 2.430728 1.417468 0.000000 3.009489 3.975910 5.443472 1.259567 1.410883 6.641208 4.975839 2.517224 5.318421 3.140491 3.702980 4.584321 6.171126 7.367450 7.518845 0.000000 1.491433 6.038626 2.939740 3.116775 4.096468 5.463932 5.320239 3.652703 4.593042 2.498645 4.970599 3.110706 6.719381 7.355364 6.770771 3.879619 0.000000 4.332880 4.721482 6.914191 2.451859 2.458972 8.055722 6.198488 3.814880 6.709152 4.578992 4.796017 6.046022 7.276015 8.562876 8.855350 1.524162 5.172716 0.000000 6.281546 2.557119 5.818824 6.855731 5.022712 3.941943 2.167388 4.185499 3.431077 4.959689 2.716856 4.711349 1.094113 2.198580 3.442515 6.298505 7.414991 7.223527 0.000000 3.797745 2.214979 5.678531 3.221836 1.029178 6.108107 3.936436 2.038931 4.758513 3.317157 2.455075 4.547870 4.871374 6.219088 6.696175 2.097133 5.105360 2.582308 4.744874 0.000000 7.586851 4.985211 6.105682 8.616058 7.105911 3.426084 3.433998 5.970194 3.868701 6.250152 4.700194 5.383315 2.187383 1.093945 2.181949 8.317973 8.448280 9.449962 2.563194 7.050370 0.000000 7.029235 6.147486 4.755157 8.528952 7.509358 2.086958 3.862207 6.152602 3.304569 5.855218 5.347270 4.542653 3.432895 2.190814 1.095714 8.551829 7.523401 9.914639 4.368757 7.787725 2.526801 0.000000 4.973813 5.535542 7.522668 2.627613 3.334124 8.728700 6.955636 4.608107 7.414152 5.281030 5.599506 6.714325 8.025374 9.284210 9.546065 2.151984 5.568050 1.100458 7.978819 3.522515 10.166746 10.585251 0.000000 5.004574 4.301783 7.417581 3.320394 2.604253 8.219927 6.137214 3.993283 6.865081 5.013807 4.667070 6.424055 7.055343 8.408827 8.873905 2.204566 6.013351 1.104313 6.841282 2.277716 9.213990 9.957362 1.800286 0.000000 4.376698 5.336433 7.136114 2.964464 2.973025 8.506463 6.733428 4.272502 7.159516 4.869179 5.351008 6.367694 7.863347 9.136149 9.370411 2.157481 5.206078 1.105765 7.847579 3.122281 10.049347 10.423155 1.784951 1.786782 0.000000 2.140927 6.470636 2.271959 4.124608 4.870638 5.000433 5.344304 4.158547 4.366499 2.818003 5.294279 2.873810 6.687647 7.124940 6.354925 4.851072 1.098901 6.201261 7.503793 5.849766 8.210159 6.990345 6.631611 6.986513 6.244777 0.000000 2.111561 6.071877 3.417238 2.634955 4.094627 5.680742 5.454837 3.757104 4.804662 2.805164 5.056836 3.451050 6.823776 7.481684 6.941577 3.655140 1.102150 4.970524 7.482874 5.122445 8.557673 7.699137 5.182437 5.844594 5.182988 1.826556 0.000000 2.055071 6.734915 3.870865 3.402897 4.541699 6.469145 6.237679 4.357609 5.577536 3.334466 5.755398 4.087032 7.648176 8.336668 7.776927 4.132290 1.099191 5.196899 8.293634 5.519645 9.429800 8.531639 5.553072 6.124867 5.020736 1.819370 1.803068 0.000000 C12H10N2O4 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 0 236.13939999999985 AuxInfo=1/0/N:18,17,14,13,15,16,7,9,8,11,12,10,6,5,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1,17.1/rA:28OO1O1O1NN2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;s5;s6s7;s1s8;s2s7s8;s3s9s10;s7;s13;s6s14;s4s5;s1;s16;s13;s5;s14;s15;s18;s18;s18;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7387304 0.3079803 0.2247983 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= 8256 NPrTT= 43186 LenC2= 7395 LenP2D= 24552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.45D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -872.245224997744 -872.231027111428 0.014197886316 -872.167852408796 0.063174702632 -870.473908512747 1.693943896049 -872.447175746453 -1.973267233706 -872.072006481586 0.375169264868 -872.488201827630 -0.416195346044 -872.492184187219 -0.003982359589 -872.575214218842 -0.083030031622 -872.577498960433 -0.002284741591 -872.578204511361 -0.000705550928 -872.578266784512 -0.000062273151 -872.578277116271 -0.000010331758 -872.578281223398 -0.000004107128 -872.578364304540 -0.000083081141 -872.578363720516 0.000000584024 -872.578364309224 -0.000000588709 -872.578364609348 -0.000000300124 -872.578364743865 -0.000000134517 -872.578364752242 -0.000000008376 -872.578364752525 -0.000000000283 -872.578364752623 -0.000000000099 -872.578364752636 -0.000000000012 -872.578364752660 -0.000000000025 -872.578364753 24 8.686335496573e+02 -4.584669802328e+03 1.570732402061e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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=206083723. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.00D-14 1.15D-09 XBig12= 1.51D+03 2.53D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.00D-14 1.15D-09 XBig12= 7.41D+02 3.86D+00. 84 vectors produced by pass 2 Test12= 1.00D-14 1.15D-09 XBig12= 3.21D+00 1.46D-01. 84 vectors produced by pass 3 Test12= 1.00D-14 1.15D-09 XBig12= 2.31D-03 3.64D-03. 71 vectors produced by pass 4 Test12= 1.00D-14 1.15D-09 XBig12= 3.87D-07 5.33D-05. 15 vectors produced by pass 5 Test12= 1.00D-14 1.15D-09 XBig12= 4.86D-11 4.30D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.15D-09 XBig12= 1.09D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 425 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.593 -0.154 198.384 4.420 3.270 76.210 419.900 26.846 657.420 9.248 9.223 133.682 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1682.600S 2018-02-23T14:45:42.000+01:00 -18.80757 -18.78498 -18.77771 -18.75301 -14.05641 -14.02739 -10.02227 -10.01944 -10.01324 -10.00014 -9.98168 -9.97820 -9.96582 -9.95697 -9.95101 -9.94650 -9.94124 -9.91363 -0.99356 -0.97889 -0.96731 -0.96128 -0.89569 -0.87645 -0.78123 -0.75731 -0.72314 -0.68996 -0.65934 -0.64121 -0.61370 -0.59340 -0.55800 -0.54860 -0.51688 -0.49377 -0.47906 -0.46184 -0.45423 -0.44026 -0.43622 -0.42329 -0.41313 -0.40300 -0.39932 -0.39227 -0.38272 -0.37838 -0.37400 -0.36459 -0.36406 -0.35906 -0.35673 -0.33914 -0.31676 -0.29149 -0.28469 -0.27073 -0.26662 -0.24591 -0.22499 -0.22200 -0.22034 -0.20941 -0.15868 -0.10428 -0.07449 -0.04085 -0.02413 0.01946 0.02992 0.05999 0.08609 0.09298 0.10317 0.10808 0.11293 0.12234 0.12910 0.13907 0.14797 0.15366 0.15980 0.16664 0.17575 0.18074 0.18322 0.18657 0.19633 0.20333 0.21681 0.22216 0.23115 0.23844 0.24647 0.24800 0.25831 0.26240 0.26883 0.27499 0.28426 0.29115 0.29811 0.30510 0.31286 0.31747 0.32755 0.33083 0.33697 0.34286 0.35299 0.35621 0.36599 0.37910 0.37995 0.39272 0.40600 0.40989 0.41855 0.42582 0.42803 0.45375 0.45829 0.47158 0.48604 0.49158 0.52385 0.52825 0.54027 0.54488 0.55961 0.56950 0.57859 0.58623 0.60360 0.62688 0.64163 0.64593 0.66750 0.68487 0.71635 0.72463 0.74414 0.74820 0.77993 0.79055 0.80914 0.82047 0.83723 0.84532 0.85446 0.87929 0.90304 0.90625 0.92390 0.93307 0.94277 0.96956 0.98444 1.01533 1.03594 1.05831 1.05974 1.07125 1.09154 1.10367 1.11724 1.13190 1.14379 1.15177 1.17867 1.19335 1.19897 1.22980 1.23104 1.35402 1.41411 1.49702 1.63874 1.67635 1.70686 1.75284 22.23395 22.39476 22.42718 22.50810 22.52338 22.56144 22.56710 22.59748 22.62817 22.65379 22.69607 22.73296 31.47524 31.52618 41.51282 41.52383 41.54271 41.55565 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 O O O O N N C C C C C C C C C C C C H H H H H H H H H H -0.246494 -0.219000 -0.160296 -0.231571 -0.426740 0.061564 0.469707 0.205796 -0.226698 0.154735 -0.179189 0.023183 -0.288687 -0.168688 -0.345674 0.230371 -0.508747 -0.772512 0.296699 0.340766 0.242272 0.257175 0.258968 0.223371 0.257131 0.268770 0.253252 0.230536 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 17 18 O O O O N N C C C C C C C C C C C C -0.246494 -0.219000 -0.160296 -0.231571 -0.085974 0.061564 0.469707 0.205796 -0.226698 0.154735 -0.179189 0.023183 0.008012 0.073584 -0.088499 0.230371 0.243812 -0.033043 0.00000 1.19061024e-01 -1.35420004e+00 -1.88255446e-01 2.43592902e+02 -1.53710861e-01 1.98384248e+02 4.41971638e+00 3.27033868e+00 7.62099788e+01 -7.0939 -4.7947 -0.0010 -0.0008 -0.0008 5.7842 40.7990 49.9396 57.2861 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 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 40.7943 49.8926 57.2555 67.0594 83.5462 96.8009 118.6103 122.3235 181.5621 188.9125 224.9036 261.4580 269.1474 306.8933 332.8837 347.3705 376.0668 400.1085 417.5443 442.7815 453.1474 490.2392 546.3885 572.1276 596.5031 630.9653 675.7622 693.6388 715.3645 729.3784 740.9837 820.4679 830.4023 863.5699 884.7079 935.4355 963.4180 969.9529 993.8201 1007.4604 1036.3613 1054.2499 1071.3735 1099.7582 1104.9394 1148.7450 1175.8829 1198.7377 1239.3939 1265.0248 1290.0515 1314.8932 1341.6974 1384.9585 1410.9196 1420.1094 1432.7367 1445.3886 1459.2307 1464.8497 1469.1488 1478.4584 1520.2891 1550.1371 1558.6698 1579.3874 1599.7796 1637.0204 2993.6518 3016.3929 3081.3354 3126.7905 3134.2917 3139.3288 3155.8818 3158.8033 3177.0307 3445.7938 4.5145 3.2178 1.2051 2.1443 1.9767 4.9088 3.2191 6.5504 4.6849 4.0674 6.1238 5.6392 5.6222 5.1773 6.3640 7.7301 8.8694 6.0704 4.8153 5.4821 6.1951 6.5366 4.4966 6.1795 3.7333 7.6373 4.6855 1.4860 3.6417 6.1874 6.1569 4.1229 2.0037 5.8329 7.4115 4.3392 1.4495 4.1861 2.4116 1.4025 1.6985 2.2083 3.6317 1.2446 3.3656 1.3722 1.6766 3.7361 2.4308 2.6441 4.4582 6.1061 4.5815 1.2242 2.8128 1.2419 2.2446 1.1734 1.0700 1.2377 1.0995 1.4674 8.2147 7.1446 8.1338 7.4346 7.0997 6.0116 1.0377 1.0282 1.0981 1.0991 1.1045 1.0894 1.1068 1.0912 1.1000 1.0753 0.0044 0.0047 0.0023 0.0057 0.0081 0.0271 0.0267 0.0577 0.0910 0.0855 0.1825 0.2271 0.2400 0.2873 0.4155 0.5496 0.7391 0.5726 0.4946 0.6333 0.7495 0.9256 0.7909 1.1918 0.7826 1.7914 1.2607 0.4213 1.0980 1.9394 1.9917 1.6352 0.8141 2.5629 3.4179 2.2371 0.7927 2.3204 1.4034 0.8387 1.0748 1.4461 2.4561 0.8869 2.4210 1.0669 1.3658 3.1631 2.2000 2.4930 4.3714 6.2201 4.8592 1.3835 3.2991 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