Gaussian 09 GINC-KIMIK2035 CBGUSER 000292137 EM64L-G09RevD.01 10-Apr-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:16,17,14,15,9,10,18,7,8,11,12,13,6,5,3,4,1,2/CRV:5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.1,14.2,15.1,16.1/rA:30OOO1O1N2N1C3C3C3C3C3C3C3CCCCC2HHHHHHHHHHHH/rB:;;;;;;s5;s7;s8s9;s5s7;s1s3s7;s2s4s8;s1;s2;s14;s15;s6s11;s9;s10;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2868.inp" -scrdir="/scratch/" chk=000292137.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 000292137 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 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 5 6 7 7 7 8 8 9 9 10 11 14 14 14 15 15 15 16 16 16 17 17 17 12 14 13 15 12 13 8 11 18 9 11 12 10 13 10 19 20 18 16 21 22 17 23 24 25 26 27 28 29 30 1.3742 1.4691 1.3641 1.4696 1.2058 1.2035 1.3548 1.3632 1.1542 1.4043 1.4146 1.4888 1.4047 1.5115 1.3959 1.0968 1.0909 1.4424 1.512 1.1056 1.1047 1.5122 1.1045 1.1065 1.0972 1.1016 1.098 1.0976 1.0975 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 8 9 9 11 5 5 10 7 7 10 8 8 9 5 5 7 1 1 3 2 2 4 1 1 1 16 16 21 2 2 2 17 17 23 14 14 14 25 25 26 15 15 15 28 28 29 1 2 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 11 11 12 12 10 13 13 10 19 19 9 20 20 7 18 18 3 7 7 4 8 8 16 21 22 21 22 22 17 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 117.585 117.9376 117.8608 118.3962 120.2308 121.37 123.6579 115.5283 120.7975 119.7828 119.4849 120.7317 117.9832 120.9092 121.1075 122.3163 114.9332 122.7478 122.7815 108.9476 128.2613 124.7527 108.0498 127.1705 109.8441 100.3393 108.3614 113.489 112.8642 111.1176 110.0635 108.3055 100.1296 112.9934 113.5605 110.9278 111.4676 111.3993 111.8022 107.1818 107.6371 107.1032 111.3001 111.8045 111.401 107.5342 107.1823 107.3811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 6 6 18 18 11 11 3 3 -1 -2 181.1034 estimate D2E/DX2|estimate D2E/DX2 179.9122 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 14 14 12 12 12 15 15 13 13 13 11 11 8 8 11 11 12 12 9 9 12 12 9 9 11 11 5 5 13 13 5 5 10 10 7 7 19 19 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 1 1 1 1 1 2 2 2 2 2 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 14 14 14 13 13 15 15 15 8 8 11 11 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 7 16 21 22 4 8 17 23 24 10 13 7 18 10 19 10 19 5 18 5 18 1 3 1 3 9 20 9 20 2 4 2 4 8 20 8 20 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2.4847 -178.556 76.0916 -164.1351 -47.6203 2.8933 -178.8838 -76.099 47.8777 164.0641 0.2824 178.8252 0.1019 -179.311 0.574 -179.1681 -178.8106 1.4472 -0.526 178.8411 178.8513 -1.7816 -25.8427 153.0429 154.7913 -26.3231 -0.2224 179.659 -178.6915 1.1899 90.2263 -91.6061 -91.1858 86.9819 -0.222 179.8968 179.5168 -0.3643 170.7986 -69.529 50.2702 59.3981 179.0705 -61.1302 -68.1616 51.5108 171.31 -171.5598 -51.2777 68.8788 67.2276 -172.4903 -52.3338 -60.2426 60.0395 -179.804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 180 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= 8778 NPrTT= 45564 LenC2= 7438 LenP2D= 24049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.86D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00254 0.00454 0.00606 0.00667 0.00781 0.01627 0.01821 0.01925 0.02050 0.02059 0.02089 0.02103 0.02184 0.02216 0.03299 0.05119 0.05149 0.05455 0.05527 0.05604 0.05670 0.05752 0.05877 0.05895 0.06226 0.07815 0.08051 0.11597 0.11643 0.13735 0.13751 0.15672 0.15898 0.15955 0.16003 0.16007 0.16011 0.16044 0.16122 0.21452 0.22093 0.22505 0.23657 0.24087 0.24680 0.24924 0.25025 0.25082 0.25682 0.25762 0.26284 0.27475 0.28603 0.30999 0.31166 0.31759 0.32982 0.33069 0.33129 0.33186 0.33502 0.33573 0.33706 0.33924 0.33957 0.34001 0.34064 0.34170 0.34721 0.35714 0.36686 0.39499 0.41613 0.43415 0.44645 0.45587 0.49879 0.51143 0.52055 0.53896 0.83162 1.02735 1.25189 RFO step: Lambda=-3.94890058D-07. 1 2 3 0.00239286 0.00000280 0.00000000 0.00000130 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 2.63576 2.83484 2.59951 2.83568 2.36734 2.37892 2.57381 2.58890 2.25654 2.67975 2.70519 2.82911 2.68024 2.85395 2.65596 2.06358 2.06521 2.73870 2.89203 2.08125 2.08603 2.89229 2.08673 2.08045 2.08945 2.08353 2.08539 2.08955 2.08484 2.08400 2.02875 2.03287 2.06077 2.05389 2.11297 2.11633 2.14864 2.08133 2.05321 2.09057 2.07335 2.11926 2.06863 2.07865 2.13590 2.14386 1.99040 2.14892 2.16006 1.93889 2.18422 2.17739 1.97169 2.13406 1.93190 1.80333 1.88984 1.96032 1.94583 1.92652 1.92691 1.89505 1.79931 1.94794 1.95884 1.92945 1.90882 1.93721 1.93856 1.88595 1.88754 1.90434 1.91011 1.93409 1.93815 1.88885 1.88770 1.90369 3.23263 3.14166 0.02272 -3.12430 1.48916 -2.69200 -0.64866 -0.02711 3.12386 -1.50446 0.63623 2.68318 -0.00157 -3.14086 0.00022 3.13824 0.00085 3.14120 3.14151 -0.00132 0.00011 -3.13757 -3.14055 0.00495 0.01531 -3.13180 -3.12724 0.00883 0.00252 -3.13876 -3.14134 0.00057 -0.04320 3.10750 3.10056 -0.03193 -0.00208 3.13919 3.14078 -0.00113 3.05779 -1.14617 0.97576 1.05211 3.13133 -1.02992 -1.12057 0.95865 3.08059 -3.04319 -0.96148 1.15721 1.13057 -3.07091 -0.95223 -1.04647 1.03523 -3.12926 -0.00004 0.00000 -0.00011 -0.00003 -0.00014 0.00003 -0.00015 -0.00005 -0.00002 -0.00002 -0.00006 0.00006 0.00012 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00003 0.00002 -0.00004 -0.00005 0.00005 0.00000 -0.00002 -0.00003 0.00006 0.00001 0.00013 -0.00014 0.00005 -0.00005 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00004 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00005 0.00006 -0.00003 -0.00001 -0.00004 -0.00002 0.00006 -0.00006 0.00007 -0.00005 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00005 0.00000 0.00005 -0.00002 0.00001 0.00002 0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00004 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00006 -0.00005 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00004 -0.00001 -0.00001 0.00007 -0.00006 0.00002 0.00005 -0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00006 -0.00003 -0.00001 -0.00002 -0.00008 0.00005 -0.00001 0.00003 -0.00001 0.00003 -0.00010 0.00001 0.00004 0.00000 0.00003 0.00002 -0.00022 -0.00069 0.00002 -0.00002 -0.00051 -0.00047 -0.00048 0.00020 0.00019 0.00064 0.00060 0.00061 -0.00019 0.00055 -0.00076 0.00087 -0.00059 -0.00038 -0.00076 -0.00055 0.00115 -0.00063 0.00131 -0.00047 0.00205 0.00201 0.00188 0.00184 0.00070 0.00039 -0.00003 -0.00033 -0.00137 -0.00138 -0.00068 -0.00069 -0.00027 0.00005 -0.00048 -0.00017 -0.00018 -0.00016 -0.00010 -0.00025 -0.00024 -0.00017 -0.00021 -0.00019 -0.00013 0.00009 0.00003 0.00009 0.00011 0.00004 0.00011 0.00016 0.00010 0.00016 -0.00013 -0.00004 -0.00024 -0.00009 -0.00017 -0.00003 -0.00027 -0.00006 -0.00004 -0.00004 -0.00012 0.00019 0.00025 0.00008 -0.00003 0.00002 -0.00002 0.00004 0.00001 -0.00002 0.00002 0.00009 -0.00001 -0.00004 -0.00001 0.00002 -0.00003 -0.00001 -0.00004 0.00001 0.00003 0.00010 -0.00004 0.00016 -0.00015 -0.00001 0.00009 0.00003 -0.00012 -0.00014 0.00021 -0.00007 -0.00006 -0.00023 0.00029 -0.00001 0.00042 -0.00041 0.00023 -0.00030 0.00008 0.00002 -0.00022 0.00020 0.00003 -0.00019 0.00014 0.00004 0.00003 -0.00005 0.00008 0.00004 -0.00023 0.00015 -0.00003 -0.00005 0.00043 -0.00027 0.00007 -0.00018 0.00008 -0.00013 0.00041 -0.00011 -0.00010 0.00007 -0.00018 -0.00009 -0.00019 0.00019 0.00045 0.00044 0.00032 0.00027 0.00017 -0.00079 -0.00103 -0.00055 -0.00028 -0.00043 0.00094 -0.00039 -0.00078 0.00080 -0.00001 0.00010 -0.00016 -0.00005 0.00033 -0.00140 0.00048 -0.00125 -0.00344 -0.00345 -0.00359 -0.00361 -0.00064 -0.00065 0.00067 0.00065 0.00068 0.00045 -0.00058 -0.00081 0.00015 0.00017 0.00004 0.00006 0.00071 0.00060 0.00030 0.00091 0.00079 0.00049 0.00093 0.00081 0.00051 -0.00016 0.00012 -0.00013 -0.00037 -0.00009 -0.00034 -0.00040 -0.00012 -0.00038 -0.00007 -0.00004 -0.00019 -0.00011 -0.00017 -0.00001 -0.00025 -0.00008 -0.00002 -0.00003 -0.00010 0.00019 0.00024 0.00006 -0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00002 0.00008 0.00000 -0.00003 -0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00002 -0.00001 0.00006 -0.00004 0.00014 -0.00012 -0.00002 0.00008 0.00009 -0.00017 -0.00014 0.00020 -0.00006 -0.00004 -0.00023 0.00028 0.00000 0.00043 -0.00043 0.00019 -0.00026 0.00007 0.00002 -0.00015 0.00014 0.00006 -0.00014 0.00011 0.00003 0.00001 -0.00007 0.00009 0.00004 -0.00017 0.00012 -0.00004 -0.00006 0.00034 -0.00021 0.00005 -0.00015 0.00007 -0.00010 0.00031 -0.00011 -0.00006 0.00007 -0.00015 -0.00006 -0.00041 -0.00050 0.00047 0.00041 -0.00019 -0.00021 -0.00031 -0.00059 -0.00084 0.00009 0.00032 0.00018 0.00075 0.00016 -0.00154 0.00168 -0.00060 -0.00028 -0.00091 -0.00060 0.00147 -0.00203 0.00179 -0.00172 -0.00139 -0.00144 -0.00171 -0.00177 0.00006 -0.00026 0.00064 0.00032 -0.00070 -0.00093 -0.00126 -0.00150 -0.00012 0.00021 -0.00044 -0.00011 0.00054 0.00043 0.00020 0.00066 0.00056 0.00032 0.00072 0.00062 0.00038 -0.00007 0.00015 -0.00005 -0.00026 -0.00004 -0.00023 -0.00024 -0.00003 -0.00022 2.63569 2.83480 2.59932 2.83557 2.36718 2.37891 2.57356 2.58882 2.25651 2.67972 2.70508 2.82930 2.68048 2.85401 2.65594 2.06359 2.06520 2.73873 2.89204 2.08123 2.08605 2.89237 2.08673 2.08042 2.08944 2.08355 2.08537 2.08954 2.08481 2.08402 2.02873 2.03293 2.06073 2.05403 2.11285 2.11630 2.14873 2.08142 2.05304 2.09044 2.07355 2.11920 2.06859 2.07842 2.13618 2.14386 1.99083 2.14849 2.16025 1.93863 2.18429 2.17741 1.97153 2.13420 1.93196 1.80319 1.88996 1.96035 1.94584 1.92645 1.92700 1.89509 1.79914 1.94806 1.95880 1.92938 1.90916 1.93700 1.93861 1.88579 1.88761 1.90424 1.91042 1.93399 1.93809 1.88892 1.88755 1.90363 3.23222 3.14115 0.02319 -3.12389 1.48897 -2.69221 -0.64897 -0.02770 3.12302 -1.50438 0.63655 2.68336 -0.00081 -3.14070 -0.00131 3.13991 0.00025 3.14092 3.14060 -0.00192 0.00159 -3.13961 -3.13876 0.00323 0.01393 -3.13324 -3.12895 0.00706 0.00257 -3.13902 -3.14070 0.00089 -0.04390 3.10656 3.09930 -0.03342 -0.00220 3.13940 3.14034 -0.00125 3.05832 -1.14574 0.97596 1.05277 3.13189 -1.02960 -1.11985 0.95927 3.08097 -3.04326 -0.96134 1.15716 1.13031 -3.07096 -0.95246 -1.04671 1.03521 -3.12948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000036 0.007865 0.002393 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.491431e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 5 6 7 7 7 8 8 9 9 10 11 14 14 14 15 15 15 16 16 16 17 17 17 12 14 13 15 12 13 8 11 18 9 11 12 10 13 10 19 20 18 16 21 22 17 23 24 25 26 27 28 29 30 1.3948 1.5001 1.3756 1.5006 1.2527 1.2589 1.362 1.37 1.1941 1.4181 1.4315 1.4971 1.4183 1.5102 1.4055 1.092 1.0929 1.4493 1.5304 1.1013 1.1039 1.5305 1.1042 1.1009 1.1057 1.1026 1.1035 1.1057 1.1032 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 12 13 8 9 9 11 5 5 10 7 7 10 8 8 9 5 5 7 1 1 3 2 2 4 1 1 1 16 16 21 2 2 2 17 17 23 14 14 14 25 25 26 15 15 15 28 28 29 1 2 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 11 11 12 12 10 13 13 10 19 19 9 20 20 7 18 18 3 7 7 4 8 8 16 21 22 21 22 22 17 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 116.2386 116.4747 118.0737 117.6791 121.0644 121.2565 123.1083 119.2512 117.6404 119.7809 118.7941 121.4249 118.5239 119.0981 122.378 122.834 114.0415 123.1241 123.7623 111.0903 125.1466 124.7555 112.9694 122.2729 110.6899 103.3232 108.2801 112.318 111.4879 110.3816 110.404 108.5783 103.0927 111.6086 112.2332 110.5491 109.3674 110.9941 111.0711 108.0567 108.1482 109.1109 109.4412 110.8154 111.0479 108.2231 108.1571 109.0734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 A49 6 18 11 3 -1 185.2163 -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 14 14 12 12 12 15 15 13 13 13 11 11 8 8 11 11 12 12 9 9 12 12 9 9 11 11 5 5 13 13 5 5 10 10 7 7 19 19 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 1 1 1 1 1 2 2 2 2 2 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 12 12 14 14 14 13 13 15 15 15 8 8 11 11 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 7 16 21 22 4 8 17 23 24 10 13 7 18 10 19 10 19 5 18 5 18 1 3 1 3 9 20 9 20 2 4 2 4 8 20 8 20 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 1.3018 -179.0093 85.3225 -154.2404 -37.1656 -1.553 178.984 -86.1995 36.4533 153.7348 -0.0897 -179.9581 0.0128 179.8077 0.0486 179.9776 179.9953 -0.0757 0.0065 -179.7698 -179.9401 0.2836 0.8774 -179.4388 -179.1778 0.506 0.1442 -179.8378 -179.9854 0.0326 -2.4754 178.0464 177.649 -1.8292 -0.1193 179.8621 179.9537 -0.0649 175.1985 -65.6708 55.907 60.2813 179.412 -59.0101 -64.2039 54.9268 176.5047 -174.3617 -55.0889 66.303 64.7767 -175.9504 -54.5586 -59.9584 59.3145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 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 0 236.13939999999985 AuxInfo=1/0/N:16,17,14,15,9,10,18,7,8,11,12,13,6,5,3,4,1,2/CRV:5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.1,14.2,15.1,16.1/rA:30OOO1O1N2N1C3C3C3C3C3C3C3CCCCC2HHHHHHHHHHHH/rB:;;;;;;s5;s7;s8s9;s5s7;s1s3s7;s2s4s8;s1;s2;s14;s15;s6s11;s9;s10;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.015103 0.000000 2.266389 7.013144 0.000000 7.053485 2.276095 7.381328 0.000000 4.732718 3.087060 4.369589 3.232129 0.000000 5.001896 6.247144 3.318213 6.420715 3.395708 0.000000 2.331005 4.874664 2.427745 5.072904 2.433392 3.573258 0.000000 4.879749 2.328764 5.065937 2.435390 1.354848 4.702704 2.752617 0.000000 2.702512 4.415109 3.615994 4.580933 2.812515 4.888299 1.404349 2.400342 0.000000 4.080959 3.200503 4.813656 3.317007 2.432763 5.363517 2.422407 1.404690 1.395871 0.000000 3.622901 4.295031 3.022859 4.481543 1.363207 2.596506 1.414638 2.328129 2.421355 2.770674 0.000000 1.374163 6.318822 1.205790 6.542356 3.793265 3.723397 1.488836 4.241207 2.508834 3.787579 2.531920 0.000000 6.359964 1.364087 6.547099 1.203458 2.425989 5.765105 4.263150 1.511525 3.799265 2.536151 3.686045 5.751424 0.000000 1.469090 8.459438 2.723070 8.509259 6.108140 5.794731 3.712834 6.338960 4.154644 5.538498 4.905537 2.432321 7.825174 0.000000 8.469427 1.469564 8.463742 2.756634 4.424333 7.466700 6.336834 3.719810 5.840218 4.562105 5.695999 7.785906 2.428727 9.918575 0.000000 2.439747 9.191156 3.134269 8.972260 6.536931 5.689174 4.354892 6.948917 5.020519 6.334552 5.295022 3.087199 8.412896 1.511982 10.639788 0.000000 8.941105 2.443559 9.279691 3.132451 5.390673 8.643618 7.011915 4.391801 6.240123 4.879553 6.609750 8.463580 3.090416 10.391683 1.512166 11.187537 0.000000 4.241243 5.318122 2.905600 5.500049 2.365714 1.154244 2.507827 3.614076 3.766946 4.211030 1.442382 2.970734 4.785729 5.250968 6.620119 5.354329 7.704481 0.000000 2.374983 5.268318 3.865463 5.425243 3.909220 5.738131 2.165951 3.406893 1.096781 2.171656 3.418244 2.714267 4.702278 3.692872 6.647155 4.745809 6.872052 4.666087 0.000000 4.745277 3.318000 5.754740 3.375320 3.411014 6.452110 3.419722 2.176551 2.170674 1.090861 3.861052 4.676748 2.762922 6.152552 4.486776 7.032723 4.459552 5.300464 2.519957 0.000000 1.990897 8.808376 3.735156 8.807118 6.703699 6.783132 4.304574 6.729895 4.407857 5.745007 5.613463 3.243874 8.165105 1.105626 10.240510 2.200244 10.561553 6.146341 3.699152 6.181746 0.000000 2.097845 8.697038 2.533012 9.007822 6.397813 5.815905 4.017977 6.708987 4.572301 5.964323 5.144589 2.623042 8.211865 1.104670 10.162045 2.191877 10.708672 5.363220 4.159018 6.615154 1.822847 0.000000 8.890078 2.097397 8.784449 2.603615 4.527937 7.403058 6.687312 4.022317 6.330532 5.066940 5.871379 8.147426 2.624204 10.343449 1.104480 10.928568 2.193475 6.650016 7.218279 5.103563 10.725849 10.632815 0.000000 8.846293 1.988949 8.650914 3.771292 4.844100 7.640008 6.694417 4.292522 6.284922 5.115707 6.031008 8.077921 3.235459 10.259370 1.106494 11.046448 2.201952 6.857367 7.083748 5.103500 10.620289 10.388522 1.821332 0.000000 3.399496 10.267993 4.025246 10.053716 7.629015 6.612698 5.425297 8.035063 6.047854 7.378193 6.374273 4.108565 9.500186 2.168910 11.719558 1.097189 12.245981 6.368197 5.680901 8.032658 2.561034 2.606505 12.021822 12.114603 0.000000 2.791191 9.053295 2.626285 8.890569 6.224913 4.862952 4.224220 6.840774 5.160444 6.433190 4.923574 2.923842 8.304208 2.171388 10.497888 1.101562 11.183913 4.706315 5.103753 7.257071 3.115100 2.505741 10.720995 10.858015 1.769556 0.000000 2.645187 9.042700 3.699637 8.561039 6.400786 5.838346 4.379392 6.738435 4.920714 6.129076 5.273164 3.386935 8.134476 2.173671 10.455546 1.097993 10.936617 5.434846 4.671820 6.778231 2.577018 3.105588 10.685447 10.963624 1.771844 1.769306 0.000000 10.035358 3.402414 10.334577 4.029324 6.394923 9.576808 8.091345 5.457653 7.334607 5.976817 7.641984 9.542495 4.108617 11.484157 2.167329 12.283153 1.097638 8.681278 7.955360 5.534425 11.648936 11.786702 2.600215 2.565607 13.342709 12.268439 12.029326 0.000000 8.620354 2.657005 9.077270 3.687145 5.542651 8.818875 6.838505 4.433203 5.938150 4.638474 6.631692 8.230736 3.400661 10.036921 2.173495 10.953677 1.097513 7.820864 6.440173 4.079506 10.133028 10.312155 3.107223 2.571838 11.982929 11.020805 10.758179 1.770655 0.000000 8.768573 2.789841 9.285648 2.605809 5.347585 8.675215 6.925172 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 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1.369986 2.640653 1.431523 2.342677 2.438463 2.781524 0.000000 1.394786 6.465672 1.252744 6.545416 3.823430 3.840978 1.497099 4.283855 2.538334 3.821722 2.552367 0.000000 6.446830 1.375604 6.581420 1.258869 2.479135 5.814658 4.297167 1.510247 3.795239 2.505981 3.730464 5.794031 0.000000 1.500132 8.773932 2.771086 8.481596 6.220529 6.005034 3.776643 6.458897 4.230418 5.635418 5.001628 2.458847 7.936948 0.000000 8.766720 1.500577 8.550564 2.779622 4.213731 6.973881 6.487786 3.796074 6.196787 4.949701 5.583485 7.953574 2.446318 10.232684 0.000000 2.492942 9.365017 3.339931 9.124170 6.835968 6.435257 4.491857 7.109692 4.966825 6.325043 5.622961 3.222579 8.568083 1.530396 10.819067 0.000000 9.363624 2.489114 9.175228 3.363740 4.933270 7.590073 7.132761 4.508870 6.816395 5.577994 6.258247 8.578290 3.216944 10.822851 1.530533 11.582767 0.000000 4.376773 4.852403 2.778192 5.989678 2.365367 1.194107 2.533181 3.625497 3.795467 4.227890 1.449258 3.001011 4.841239 5.362852 6.296663 5.883860 6.945194 0.000000 2.345008 5.822909 3.987700 4.937692 3.926867 5.828841 2.166819 3.431811 1.091998 2.183626 3.428724 2.735968 4.686838 3.746667 7.125680 4.506322 7.708754 4.690042 0.000000 4.807264 4.030011 5.858917 2.499498 3.413009 6.498850 3.449904 2.171078 2.194259 1.092865 3.872854 4.728112 2.677950 6.269970 5.043270 6.947756 5.607365 5.317298 2.560069 0.000000 2.055437 9.304859 3.759745 8.773046 6.863729 6.948363 4.414256 6.932685 4.583375 5.951336 5.734252 3.278482 8.359755 1.101348 10.724206 2.198910 11.235855 6.240875 3.888101 6.435027 0.000000 2.123152 8.992870 2.448992 8.924034 6.351516 5.633058 4.018049 6.772837 4.731302 6.115862 5.054248 2.576887 8.272302 1.103881 10.473442 2.190507 10.990245 5.159154 4.426171 6.852568 1.810620 0.000000 8.968478 2.127662 8.987357 2.457833 4.711861 7.690985 6.795181 4.036093 6.310031 4.979262 6.058477 8.282231 2.572513 10.453878 1.104249 10.976424 2.192418 6.922270 7.145265 4.866748 10.892111 10.802976 0.000000 9.304033 2.052371 8.857111 3.762182 4.581805 6.946938 6.967038 4.431979 6.846942 5.690592 5.916864 8.383309 3.258674 10.734220 1.100925 11.234143 2.197659 6.421780 7.827134 5.900836 11.311375 10.929600 1.812414 0.000000 3.444680 10.450935 4.147326 10.209117 7.893176 7.254108 5.538258 8.194159 6.025297 7.396965 6.647612 4.197359 9.659390 2.164942 11.910984 1.105690 12.652973 6.805663 5.512963 7.997463 2.536345 2.550920 12.078914 12.320804 0.000000 2.804976 9.035644 2.875567 9.045102 6.470122 5.717399 4.306038 6.912195 5.017420 6.321050 5.225532 3.045644 8.372051 2.183302 10.501432 1.102557 11.336061 5.287164 4.782183 7.057270 3.112513 2.515422 10.709995 10.817171 1.787153 0.000000 2.728991 9.296040 4.022101 8.849272 6.925961 6.978236 4.635388 7.021235 4.836059 6.117411 5.840821 3.624066 8.409909 2.185014 10.700981 1.103540 11.529408 6.305337 4.252677 6.610152 2.553205 3.108512 10.747744 11.149805 1.788982 1.797257 0.000000 10.448460 3.442204 10.262916 4.179320 5.995300 8.580780 8.218420 5.557658 7.871800 6.598333 7.333113 9.670613 4.196007 11.913672 2.166050 12.652822 1.105741 7.984146 8.744152 6.547410 12.319621 12.092822 2.557910 2.534096 13.728666 12.397740 12.573295 0.000000 9.299429 2.713492 8.891810 4.034034 4.794589 7.076840 7.037502 4.640673 6.911850 5.807272 6.046455 8.414170 3.604126 10.711784 2.181691 11.527042 1.103247 6.551074 7.856729 6.008165 11.166572 10.768539 3.107240 2.549699 12.572211 11.239739 11.578955 1.789633 0.000000 9.030540 2.806271 9.082722 2.909516 4.974442 7.855070 6.931263 4.325311 6.446825 5.177590 6.243304 8.377590 3.053205 10.497603 2.184288 11.336968 1.102807 7.094349 7.244970 5.060362 10.811169 10.707666 2.516340 3.112206 12.396949 11.193854 11.251229 1.788532 1.796803 0.000000 0.9628295 0.1786893 0.1551671 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= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 45564 LenC2= 7365 LenP2D= 23775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.07D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 192 193 193 193 193 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -873.386767733574 -873.193518967896 0.193248765678 -873.591388290595 -0.397869322699 -873.624051646166 -0.032663355571 -873.733637218564 -0.109585572397 -873.740956187905 -0.007318969341 -873.741258676781 -0.000302488876 -873.741450934659 -0.000192257879 -873.741462294213 -0.000011359554 -873.741465900525 -0.000003606312 -873.741498886767 -0.000032986241 -873.741498936304 -0.000000049537 -873.741499024411 -0.000000088107 -873.741499089481 -0.000000065070 -873.741499103838 -0.000000014356 -873.741499104516 -0.000000000678 -873.741499104626 -0.000000000110 -873.741499104590 0.000000000036 -873.741499105 18 8.706591435467e+02 -4.500947365312e+03 1.526814369165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.77702034e-01 -9.47394168e-01 -2.63644385e+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 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 1 1 -0.010266953 -0.014017324 -0.010357201 0.010196393 0.014627580 -0.005565063 0.031920707 0.052990470 0.035977596 -0.028734285 -0.058744563 0.030117592 -0.003964162 0.000534822 0.004169237 0.034951599 0.038693670 0.072561927 0.005179711 0.003209855 0.003399642 -0.005196686 -0.001655593 0.005337332 0.004052526 -0.005426802 -0.011138771 -0.003243306 -0.003198259 -0.004347733 -0.003239163 0.003015967 0.002778711 -0.030347457 -0.037421261 -0.025808418 0.034263388 0.043066044 -0.023768745 0.001044176 -0.002003540 -0.011347189 -0.003558103 0.012111418 0.002161142 0.006113472 -0.000647295 0.011228273 -0.005953983 -0.009472266 -0.005138371 -0.031528718 -0.036922494 -0.069444829 -0.000703053 0.001402747 0.003124179 -0.001401235 -0.000584645 -0.000725616 0.007284232 0.002631164 0.001673004 0.002827942 -0.000763880 -0.000073346 -0.002492617 0.000057233 -0.000738951 -0.007200173 -0.003985153 0.001695072 0.004841977 -0.000194180 -0.002759488 -0.000139025 0.002058835 -0.000312319 -0.002083600 -0.004279090 -0.002050644 -0.004861687 0.002111429 0.000792734 0.001994210 0.003757748 -0.003423361 0.000243872 -0.000952638 0.001983606 0.072561927 0.019461664 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -873.763871175032 -873.764732963719 -0.000861788687 -873.764737702820 -0.000004739101 -873.764738357201 -0.000000654381 -873.764719881810 0.000018475391 -873.764717784369 0.000002097441 -873.764720205507 -0.000002421138 -873.764720199120 0.000000006386 -873.764720228721 -0.000000029600 -873.764720231549 -0.000000002829 -873.764720231766 -0.000000000216 -873.764720231815 -0.000000000049 -873.764720231796 0.000000000019 -873.764720232 13 8.696872047892e+02 -4.468935596719e+03 1.511570120183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 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 V V V -18.827307 -18.819157 -18.783830 -18.776035 -14.042360 -14.024060 -10.056066 -10.047320 -10.009974 -9.990196 -9.975853 -9.973656 -9.965570 -9.961300 -9.955920 -9.954365 -9.906946 -9.900681 -1.029600 -1.024296 -0.953276 -0.945441 -0.915471 -0.840299 -0.784068 -0.759632 -0.719097 -0.709791 -0.655817 -0.641748 -0.607679 -0.596031 -0.548047 -0.535880 -0.506475 -0.494537 -0.488725 -0.464251 -0.440509 -0.434550 -0.428807 -0.424270 -0.419817 -0.407796 -0.399575 -0.394631 -0.386384 -0.374778 -0.366336 -0.359046 -0.352709 -0.341434 -0.333051 -0.326021 -0.313891 -0.310025 -0.303738 -0.301991 -0.294288 -0.277008 -0.270488 -0.266564 -0.257053 -0.248801 -0.233206 -0.138300 -0.112470 -0.067526 -0.018048 -0.010313 0.024801 0.029845 0.042282 0.077743 0.085382 0.088565 0.093059 0.094891 0.098614 0.117472 0.127760 0.135312 0.141426 0.143416 0.150669 0.154237 0.160193 0.170588 0.175512 0.181730 0.182878 0.185943 0.190160 0.195660 0.213341 0.220914 0.225862 0.234989 0.241387 0.247732 0.254612 0.260986 0.262963 0.269475 0.271646 0.279341 0.285828 0.286587 0.295879 0.303968 0.314200 0.317165 0.328485 0.337524 0.347047 0.352499 0.356330 0.360724 0.370264 0.384605 0.394210 0.399320 0.413027 0.422225 0.437046 0.447519 0.451961 0.457534 0.468187 0.481242 0.489666 0.503723 0.512798 0.522252 0.555571 0.571306 0.610364 0.624025 0.626972 0.634152 0.654947 0.685885 0.698566 0.702321 0.722703 0.743640 0.776814 0.784397 0.793620 0.804004 0.816353 0.823411 0.842997 0.866988 0.873701 0.879549 0.906389 0.912994 0.919795 0.937964 0.955125 0.962703 0.997674 1.006964 1.036634 1.063527 1.066552 1.069832 1.076369 1.080642 1.087548 1.109484 1.122103 1.150027 1.184808 1.226881 1.259288 1.266520 1.299599 1.379125 1.381736 1.452206 1.649466 1.680696 1.739542 1.750251 22.244894 22.414077 22.470011 22.482686 22.494086 22.551579 22.595846 22.599476 22.605760 22.620036 22.668162 22.718020 31.483844 31.517173 41.497441 41.500048 41.535501 41.539823 29.115721 29.115219 29.116629 29.117126 22.045032 22.047760 15.955501 15.955780 15.954729 15.953675 15.952910 15.959635 15.959467 15.953755 15.947400 15.953558 15.956778 15.956796 2.482718 2.481795 2.805798 2.807613 1.853751 2.237219 1.719835 1.744805 1.561477 1.572618 1.675407 1.692635 1.652484 1.598715 1.432820 1.687050 1.726222 1.609839 1.638056 1.436758 1.424334 1.456158 1.584049 1.506642 1.846603 1.773100 1.341586 1.541583 1.606572 1.422911 1.376868 1.338897 1.305697 1.432759 1.364697 1.337131 1.774997 1.843600 1.764854 1.837815 1.514539 2.321663 1.958463 1.858346 2.191653 2.458479 2.224519 1.853801 1.771235 2.145894 1.977426 2.138700 2.034787 2.250064 2.289479 1.471311 1.358158 1.127428 1.229172 2.131022 1.165155 1.678146 2.048170 1.526807 1.561951 0.962464 1.018452 1.351472 1.230041 1.514682 1.892069 1.441643 1.400032 1.473699 1.624164 1.910100 1.912448 1.202607 1.571031 1.543546 1.321467 1.333349 1.669852 1.567263 1.498587 1.580175 1.708194 1.525691 1.648464 1.400403 2.019219 1.698499 1.596701 1.740258 2.073553 1.466150 1.606714 1.754654 1.651298 2.143442 2.073964 2.400666 1.729500 1.905211 1.899764 2.289496 2.188672 2.106727 2.600405 2.106692 2.325171 1.899243 2.595616 1.702952 1.754005 2.164580 3.365262 2.794305 2.051508 2.040431 2.019929 2.081479 2.137906 2.392124 2.664437 2.234306 2.611449 2.532552 2.645093 2.547947 2.673172 2.672061 2.966877 2.641902 3.283454 2.935004 2.919273 2.802070 2.923978 2.637512 2.838124 2.843186 2.785636 2.989687 2.889418 2.917695 2.787808 2.934160 2.577693 2.785985 2.581129 2.660073 2.662845 2.708135 2.793242 2.971920 2.828570 2.976006 3.030381 2.788301 3.127380 3.555050 3.515067 3.962733 5.046702 5.043439 5.345313 5.349289 57.413793 57.416817 57.406016 57.406066 57.404162 57.406976 57.391339 57.382642 57.382491 57.405107 57.390759 57.385585 80.061440 80.065115 105.848131 105.848975 105.840332 105.840516 8.696872047892D+02 PT3939.100S 2018-04-10T09:31:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 H H -0.275345 -0.234114 -0.182149 -0.178200 0.012532 0.032568 0.167380 0.047602 -0.233079 -0.282666 -0.043566 0.170227 0.137260 -0.252624 -0.247294 -0.685019 -0.683169 -0.170662 0.286249 0.258910 0.220392 0.232557 0.233892 0.227097 0.229112 0.264203 0.231466 0.229319 0.228023 0.259098 0.00000 -14.02406 -10.05607 -10.04732 -10.00997 -9.99020 -9.97585 -9.97366 -9.96557 -9.96130 -9.95592 -9.95436 -9.90695 -9.90068 -1.02960 -1.02430 -0.95328 -0.94544 -0.91547 -0.84030 -0.78407 -0.75963 -0.71910 -0.70979 -0.65582 -0.64175 -0.60768 -0.59603 -0.54805 -0.53588 -0.50648 -0.49454 -0.48873 -0.46425 -0.44051 -0.43455 -0.42881 -0.42427 -0.41982 -0.40780 -0.39958 -0.39463 -0.38638 -0.37478 -0.36634 -0.35905 -0.35271 -0.34143 -0.33305 -0.32602 -0.31389 -0.31002 -0.30374 -0.30199 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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|29 H 1S|2S|30 H 1S|2S 1.13240 0.85928 0.94900 0.90421 1.02156 1.18128 1.21176 0.23031 0.37921 0.42050 1.13242 0.85922 0.95605 0.89759 1.01902 1.18852 1.20265 0.20088 0.36915 0.40013 1.13256 0.85910 0.97848 0.86843 1.26243 1.06406 1.04081 0.39028 0.27610 0.34320 1.13254 0.85915 0.97604 0.85722 1.27325 1.05560 1.04467 0.40558 0.28919 0.35143 1.15981 0.83018 0.89452 0.77529 1.01131 0.99904 0.89625 -0.00289 0.15517 0.23319 1.16049 0.82955 0.95823 0.77883 0.83743 0.98716 0.86334 0.20820 0.17326 0.19858 1.17435 0.81382 0.75499 0.48839 0.89309 0.88701 0.82309 -0.07003 -0.04497 0.11692 1.17440 0.81388 0.77078 0.43404 0.91057 0.85238 0.80761 0.00050 0.10928 0.18205 1.17441 0.81395 0.75837 0.56543 0.94627 0.87561 0.78055 0.02461 0.13105 0.18642 1.17439 0.81401 0.75838 0.53849 0.92515 0.89466 0.79133 -0.00023 0.17256 0.18728 1.17434 0.81390 0.76372 0.40665 0.88433 0.87224 0.83144 0.04732 0.06732 0.15100 1.17457 0.81379 0.80023 0.24859 0.89864 0.79866 0.76386 0.07450 0.09670 0.13568 1.17458 0.81386 0.80380 0.23330 0.89963 0.79671 0.76199 0.08232 0.09628 0.12991 1.17446 0.81417 0.75238 0.60849 0.64278 0.98296 0.94330 0.04383 0.16026 0.13475 1.17445 0.81417 0.75236 0.61119 0.64622 0.97832 0.94682 0.04494 0.15007 0.13970 1.17422 0.81440 0.72769 0.67644 0.91425 0.92164 0.88447 0.19681 0.20032 0.15110 1.17422 0.81440 0.72784 0.67591 0.91333 0.92148 0.88506 0.19648 0.20233 0.15396 1.17457 0.81360 0.78677 0.29850 0.79650 0.89964 0.83235 0.21272 0.15389 0.18194 0.50848 0.19737 0.50601 0.20804 0.51551 0.25682 0.50977 0.24851 0.51025 0.25579 0.51505 0.25169 0.50633 0.26881 0.50789 0.23781 0.50837 0.26398 0.50666 0.27162 0.50774 0.25493 0.50848 0.24472 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 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 H H -0.289502 -0.225654 -0.215431 -0.244656 0.048133 0.004939 0.163347 -0.055496 -0.256680 -0.256019 -0.012272 0.194772 0.207631 -0.257383 -0.258248 -0.661347 -0.665019 -0.150495 0.294149 0.285946 0.227668 0.241724 0.233966 0.233261 0.224864 0.254300 0.227650 0.221726 0.237336 0.246793 0.00000 2.33194233e-01 -1.80104993e+00 -1.12428754e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5927 -4.5778 -2.8577 5.4290 -71.7033 -117.6497 -108.3603 -15.7940 -9.2553 -10.2800 27.5344 -18.4119 -9.1225 -15.7940 -9.2553 -10.2800 -14.9704 -30.5195 -88.0602 -4.2530 -10.8886 -23.7694 -7.6688 -17.5578 -55.6022 -3.2352 -5661.8937 -1170.9214 -551.6531 -219.4533 -270.4474 -21.9346 -307.6892 -78.4756 -253.8307 -1459.3403 -1277.6927 -320.5210 -132.2314 -72.5120 -5.1219 0 -873.7647202 4.319E-9 6.55E-5 20.4711856,-13.6888128,-6.7823728,-11.7424688,-6.8810948,-7.6429304 C01 [X(C12H12N2O4)] 0.2331942 -1.8010499 -1.1242875 @ -0.000055276 0.000019106 -0.000016128 0.000036570 -0.000073804 -0.000040542 -0.000080679 -0.000090890 -0.000079932 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-0.000006689 236.13939999999985 AuxInfo=1/0/N:16,17,14,15,9,10,18,7,8,11,12,13,6,5,3,4,1,2/CRV:5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.1,14.2,15.1,16.1/rA:30OOO1O1N2N1C3C3C3C3C3C3C3CCCCC2HHHHHHHHHHHH/rB:;;;;;;s5;s7;s8s9;s5s7;s1s3s7;s2s4s8;s1;s2;s14;s15;s6s11;s9;s10;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000292137 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.13939999999985 0 1 AuxInfo=1/0/N:16,17,14,15,9,10,18,7,8,11,12,13,6,5,3,4,1,2/CRV:5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.1,14.2,15.1,16.1/rA:30OOO1O1N2N1C3C3C3C3C3C3C3CCCCC2HHHHHHHHHHHH/rB:;;;;;;s5;s7;s8s9;s5s7;s1s3s7;s2s4s8;s1;s2;s14;s15;s6s11;s9;s10;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2364.inp" -scrdir="/scratch/" chk=000292137-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 000292137 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 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 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 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 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| 0.000253 0.000077 0.039823 0.011747 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.047801e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1213.9135457676 204 480 204 65 65 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 0 236.13939999999985 AuxInfo=1/0/N:16,17,14,15,9,10,18,7,8,11,12,13,6,5,3,4,1,2/CRV:5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.1,14.2,15.1,16.1/rA:30OOO1O1N2N1C3C3C3C3C3C3C3CCCCC2HHHHHHHHHHHH/rB:;;;;;;s5;s7;s8s9;s5s7;s1s3s7;s2s4s8;s1;s2;s14;s15;s6s11;s9;s10;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.323287 0.000000 2.336006 7.050516 0.000000 6.982688 2.334833 7.465741 0.000000 4.844584 2.714233 4.337005 3.630990 0.000000 5.234285 5.614074 3.251509 7.013199 3.394617 0.000000 2.385271 5.011883 2.443358 5.069761 2.460251 3.662033 0.000000 4.979843 2.407192 5.093043 2.428147 1.362000 4.720502 2.787136 0.000000 2.732163 4.834008 3.703463 4.251263 2.834989 4.972645 1.418065 2.427101 0.000000 4.137574 3.698668 4.882646 2.847139 2.444796 5.412585 2.442562 1.418325 1.405475 0.000000 3.727345 4.084018 2.967766 4.768200 1.369986 2.640653 1.431523 2.342678 2.438463 2.781525 0.000000 1.394786 6.465672 1.252744 6.545416 3.823429 3.840978 1.497099 4.283855 2.538333 3.821721 2.552367 0.000000 6.446830 1.375604 6.581421 1.258869 2.479135 5.814659 4.297168 1.510247 3.795240 2.505982 3.730464 5.794031 0.000000 1.500131 8.773931 2.771085 8.481595 6.220529 6.005034 3.776642 6.458897 4.230417 5.635417 5.001628 2.458847 7.936948 0.000000 8.766720 1.500578 8.550565 2.779622 4.213731 6.973881 6.487787 3.796074 6.196788 4.949702 5.583485 7.953573 2.446318 10.232684 0.000000 2.492942 9.365017 3.339930 9.124170 6.835968 6.435257 4.491857 7.109692 4.966825 6.325043 5.622962 3.222580 8.568083 1.530396 10.819068 0.000000 9.363623 2.489114 9.175228 3.363740 4.933270 7.590073 7.132761 4.508870 6.816395 5.577994 6.258247 8.578290 3.216944 10.822850 1.530534 11.582767 0.000000 4.376773 4.852403 2.778192 5.989679 2.365367 1.194108 2.533181 3.625497 3.795466 4.227891 1.449258 3.001011 4.841240 5.362852 6.296663 5.883860 6.945194 0.000000 2.345008 5.822909 3.987700 4.937692 3.926867 5.828842 2.166819 3.431810 1.091998 2.183626 3.428724 2.735968 4.686838 3.746667 7.125680 4.506322 7.708753 4.690042 0.000000 4.807263 4.030011 5.858916 2.499498 3.413008 6.498850 3.449904 2.171078 2.194259 1.092864 3.872854 4.728112 2.677950 6.269970 5.043270 6.947756 5.607365 5.317298 2.560069 0.000000 2.055438 9.304859 3.759745 8.773046 6.863728 6.948363 4.414255 6.932685 4.583375 5.951336 5.734252 3.278482 8.359755 1.101348 10.724207 2.198910 11.235855 6.240875 3.888102 6.435027 0.000000 2.123153 8.992871 2.448992 8.924035 6.351516 5.633058 4.018049 6.772837 4.731302 6.115863 5.054249 2.576888 8.272303 1.103882 10.473443 2.190507 10.990246 5.159154 4.426172 6.852568 1.810621 0.000000 8.968478 2.127663 8.987358 2.457833 4.711861 7.690986 6.795182 4.036093 6.310032 4.979263 6.058478 8.282232 2.572513 10.453878 1.104249 10.976425 2.192419 6.922271 7.145265 4.866749 10.892111 10.802977 0.000000 9.304033 2.052371 8.857112 3.762182 4.581806 6.946939 6.967039 4.431979 6.846942 5.690593 5.916864 8.383309 3.258674 10.734220 1.100925 11.234144 2.197658 6.421781 7.827134 5.900836 11.311376 10.929601 1.812414 0.000000 3.444681 10.450935 4.147325 10.209117 7.893176 7.254108 5.538258 8.194159 6.025297 7.396965 6.647613 4.197360 9.659390 2.164942 11.910985 1.105689 12.652974 6.805663 5.512964 7.997463 2.536345 2.550920 12.078914 12.320805 0.000000 2.804976 9.035644 2.875566 9.045102 6.470121 5.717399 4.306038 6.912194 5.017420 6.321049 5.225532 3.045644 8.372051 2.183301 10.501431 1.102558 11.336060 5.287163 4.782182 7.057269 3.112513 2.515422 10.709994 10.817171 1.787153 0.000000 2.728991 9.296040 4.022100 8.849272 6.925961 6.978236 4.635387 7.021235 4.836059 6.117410 5.840821 3.624066 8.409910 2.185013 10.700981 1.103539 11.529408 6.305337 4.252677 6.610151 2.553204 3.108512 10.747745 11.149805 1.788982 1.797256 0.000000 10.448460 3.442204 10.262917 4.179320 5.995300 8.580781 8.218420 5.557658 7.871800 6.598334 7.333112 9.670613 4.196007 11.913672 2.166050 12.652822 1.105740 7.984146 8.744152 6.547410 12.319621 12.092822 2.557910 2.534096 13.728666 12.397739 12.573295 0.000000 9.299429 2.713492 8.891810 4.034033 4.794589 7.076841 7.037502 4.640673 6.911850 5.807272 6.046454 8.414169 3.604126 10.711783 2.181691 11.527042 1.103247 6.551074 7.856729 6.008164 11.166572 10.768539 3.107240 2.549699 12.572211 11.239738 11.578955 1.789633 0.000000 9.030540 2.806271 9.082722 2.909515 4.974442 7.855070 6.931263 4.325311 6.446825 5.177590 6.243304 8.377589 3.053205 10.497602 2.184288 11.336968 1.102807 7.094349 7.244970 5.060362 10.811169 10.707666 2.516340 3.112205 12.396949 11.193853 11.251229 1.788532 1.796802 0.000000 C12H12N2O4 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 0 236.13939999999985 AuxInfo=1/0/N:16,17,14,15,9,10,18,7,8,11,12,13,6,5,3,4,1,2/CRV:5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.1,14.2,15.1,16.1/rA:30OOO1O1N2N1C3C3C3C3C3C3C3CCCCC2HHHHHHHHHHHH/rB:;;;;;;s5;s7;s8s9;s5s7;s1s3s7;s2s4s8;s1;s2;s14;s15;s6s11;s9;s10;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9628295 0.1786893 0.1551671 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= 8778 NPrTT= 45564 LenC2= 7365 LenP2D= 23775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.07D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 192 192 193 193 193 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -873.409067505122 -873.156304789950 0.252762715173 -873.600187127154 -0.443882337205 -873.599701641993 0.000485485161 -873.713448627065 -0.113746985072 -873.763409257854 -0.049960630789 -873.763693674247 -0.000284416394 -873.764563078712 -0.000869404465 -873.764576783864 -0.000013705152 -873.764583278284 -0.000006494420 -873.764688707497 -0.000105429213 -873.764686471470 0.000002236027 -873.764689106302 -0.000002634832 -873.764689089958 0.000000016344 -873.764689149447 -0.000000059488 -873.764689152379 -0.000000002932 -873.764689152683 -0.000000000304 -873.764689152766 -0.000000000083 -873.764689152730 0.000000000036 -873.764689153 19 8.696872825654e+02 -4.468935484103e+03 1.511569966617e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941007. 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= 20910 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= 9.72D-15 1.08D-09 XBig12= 4.52D+02 8.96D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.72D-15 1.08D-09 XBig12= 2.88D+02 2.89D+00. 90 vectors produced by pass 2 Test12= 9.72D-15 1.08D-09 XBig12= 1.59D+00 1.19D-01. 90 vectors produced by pass 3 Test12= 9.72D-15 1.08D-09 XBig12= 1.37D-03 4.12D-03. 68 vectors produced by pass 4 Test12= 9.72D-15 1.08D-09 XBig12= 3.68D-07 7.15D-05. 15 vectors produced by pass 5 Test12= 9.72D-15 1.08D-09 XBig12= 3.75D-11 5.79D-07. 2 vectors produced by pass 6 Test12= 9.72D-15 1.08D-09 XBig12= 7.05D-15 7.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 445 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.555 3.634 174.111 -4.653 3.104 84.385 354.769 29.125 425.235 -16.814 13.920 126.648 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1513.600S 2018-04-10T09:38:03.000+02:00 -18.82731 -18.81916 -18.78383 -18.77603 -14.04236 -14.02406 -10.05607 -10.04732 -10.00997 -9.99019 -9.97586 -9.97366 -9.96557 -9.96130 -9.95592 -9.95436 -9.90695 -9.90068 -1.02960 -1.02430 -0.95328 -0.94544 -0.91547 -0.84030 -0.78407 -0.75964 -0.71910 -0.70979 -0.65582 -0.64175 -0.60768 -0.59603 -0.54804 -0.53588 -0.50648 -0.49454 -0.48873 -0.46425 -0.44051 -0.43455 -0.42881 -0.42427 -0.41982 -0.40780 -0.39957 -0.39463 -0.38639 -0.37478 -0.36633 -0.35905 -0.35271 -0.34143 -0.33305 -0.32602 -0.31389 -0.31002 -0.30374 -0.30199 -0.29429 -0.27701 -0.27049 -0.26657 -0.25705 -0.24880 -0.23321 -0.13831 -0.11247 -0.06753 -0.01805 -0.01031 0.02480 0.02985 0.04228 0.07775 0.08538 0.08857 0.09306 0.09489 0.09861 0.11747 0.12776 0.13531 0.14143 0.14343 0.15069 0.15424 0.16019 0.17059 0.17551 0.18172 0.18288 0.18594 0.19016 0.19565 0.21334 0.22090 0.22587 0.23499 0.24137 0.24772 0.25461 0.26099 0.26297 0.26949 0.27164 0.27933 0.28583 0.28659 0.29587 0.30398 0.31417 0.31715 0.32847 0.33751 0.34703 0.35250 0.35632 0.36072 0.37024 0.38461 0.39420 0.39931 0.41303 0.42223 0.43704 0.44750 0.45195 0.45753 0.46819 0.48124 0.48966 0.50372 0.51278 0.52226 0.55557 0.57131 0.61036 0.62402 0.62697 0.63414 0.65494 0.68588 0.69855 0.70231 0.72269 0.74365 0.77680 0.78438 0.79361 0.80399 0.81634 0.82341 0.84300 0.86698 0.87370 0.87955 0.90637 0.91297 0.91977 0.93793 0.95512 0.96269 0.99768 1.00696 1.03663 1.06351 1.06655 1.06982 1.07637 1.08065 1.08754 1.10948 1.12210 1.14994 1.18480 1.22687 1.25927 1.26651 1.29959 1.37910 1.38171 1.45220 1.64945 1.68070 1.73954 1.75025 22.24489 22.41407 22.47000 22.48268 22.49408 22.55157 22.59585 22.59947 22.60576 22.62003 22.66816 22.71802 31.48384 31.51717 41.49744 41.50005 41.53550 41.53982 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 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 H H -0.289504 -0.225653 -0.215438 -0.244642 0.048132 0.004942 0.163269 -0.055377 -0.256582 -0.256137 -0.012268 0.194774 0.207601 -0.257309 -0.258221 -0.661346 -0.664993 -0.150506 0.294090 0.285974 0.227653 0.241699 0.233953 0.233262 0.224855 0.254306 0.227642 0.221717 0.237323 0.246784 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 -0.289504 -0.225653 -0.215438 -0.244642 0.048132 0.004942 0.163269 -0.055377 0.037508 0.029836 -0.012268 0.194774 0.207601 0.212043 0.208994 0.045459 0.040831 -0.150506 0.00000 2.54554450e-01 -2.11793899e+00 -1.08553609e-01 2.34554994e+02 3.63415948e+00 1.74111187e+02 -4.65328041e+00 3.10351756e+00 8.43847115e+01 -8.1753 -4.3900 0.0003 0.0004 0.0007 8.3415 21.9878 28.5472 40.3390 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 21.8455 28.2808 40.3028 62.3166 66.3735 81.2635 101.3432 106.1341 128.7619 144.3373 173.6067 214.0509 215.3831 247.4781 265.0993 304.2893 318.8813 337.1093 371.3525 403.7602 418.8991 437.7929 461.1021 475.7945 533.4727 587.7559 608.9736 657.4475 687.0962 727.8352 744.5176 746.6832 802.5601 815.9938 817.9962 818.7935 829.8726 894.3450 902.4523 987.6561 1002.8779 1020.2278 1026.9136 1093.7073 1095.6669 1100.6970 1122.1022 1156.2730 1158.0876 1190.2527 1239.4022 1276.5492 1278.2705 1280.0004 1301.1972 1350.9118 1357.3079 1358.0650 1391.5898 1392.5306 1432.1203 1458.1250 1458.6060 1462.4801 1463.3023 1484.5005 1484.5821 1537.9271 1571.8346 1599.0681 1624.5242 2191.6651 2995.7852 2995.9257 3032.9457 3035.0020 3091.1498 3091.3870 3098.1284 3099.1293 3124.0350 3125.3072 3175.9192 3195.0301 4.3643 5.7138 3.5919 3.8462 6.1333 4.3201 3.3014 4.3603 4.3025 8.2852 3.3957 1.6289 1.3135 2.6817 7.4504 2.8874 3.5506 5.1493 6.2765 5.9459 6.8680 4.5205 5.6629 4.2326 7.6477 7.6733 7.4367 7.3439 8.9647 4.0061 4.8895 3.0772 2.2248 6.4938 1.4257 1.9760 3.3540 1.4966 5.1766 3.0916 2.5954 1.3696 4.7146 2.4820 2.1579 3.6677 1.9122 1.6634 1.6992 2.4193 2.5881 1.5276 1.1222 2.3536 5.9505 4.7747 1.3874 1.3726 1.2294 1.2276 3.3816 1.1053 1.1011 1.0455 1.0469 1.0523 1.0526 6.7882 6.9250 9.4397 10.3207 12.6445 1.0361 1.0361 1.0604 1.0595 1.0974 1.0976 1.1033 1.1022 1.1066 1.1064 1.0904 1.0972 0.0012 0.0027 0.0034 0.0088 0.0159 0.0168 0.0200 0.0289 0.0420 0.1017 0.0603 0.0440 0.0359 0.0968 0.3085 0.1575 0.2127 0.3448 0.5100 0.5711 0.7101 0.5105 0.7094 0.5645 1.2824 1.5618 1.6249 1.8703 2.4936 1.2504 1.5969 1.0108 0.8443 2.5475 0.5620 0.7805 1.3609 0.7053 2.4840 1.7768 1.5380 0.8399 2.9293 1.7492 1.5263 2.6181 1.4186 1.3103 1.3427 2.0193 2.3423 1.4667 1.0804 2.2720 5.9360 5.1339 1.5059 1.4915 1.4027 1.4025 4.0864 1.3846 1.3802 1.3175 1.3208 1.3664 1.3668 9.4597 10.0805 14.2213 16.0477 35.7849 5.4785 5.4793 5.7469 5.7503 6.1780 6.1804 6.2392 6.2373 6.3631 6.3671 6.4799 6.5993 1.6385 0.8804 0.7173 0.2176 2.7952 0.1603 2.5619 5.7287 1.1411 0.8229 1.7908 1.5836 4.0025 0.8174 0.6929 31.4981 0.7655 7.3603 1.4526 4.3008 7.1750 0.4646 2.1557 4.0422 6.9885 6.1488 0.8715 1.2605 4.9673 7.6262 22.9596 17.7852 0.1814 3.1784 5.5536 4.9993 2.0287 26.1414 3.2043 22.5929 48.4277 0.0536 226.3835 255.5343 1.2757 245.4880 18.6897 38.7009 37.1888 0.0029 322.8682 17.3769 2.5007 101.9173 38.6820 0.0305 5.6665 6.7785 23.0134 22.9615 54.8600 7.4080 24.2129 14.4684 15.4354 10.9911 16.5817 9.7854 27.3486 143.6942 132.6164 2.3303 22.6353 13.5014 30.2871 28.6255 37.9564 28.8350 0.9969 2.9592 26.3118 25.0462 0.6019 0.0206 8 8 8 8 7 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