Gaussian 09 GINC-KIMIK2027 CBGUSER 000285053 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.19799999999987 0 1 AuxInfo=1/0/N:11,7,20,18,19,13,15,16,17,10,12,5,14,8,9,6,3,4,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2/rA:36NN2N2N2CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s2;s1;s1s3;s5;s6;s4s8;s8;s7;s9;s10;s3;s12s13;s14;s14;s16;s17;s18s19;s5;s5;s7;s7;s10;s11;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14567.inp" -scrdir="/scratch/" chk=000285053.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 000285053 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 3 3 4 5 5 5 6 7 7 7 8 8 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 2 5 6 4 6 14 9 7 21 22 8 11 23 24 9 10 12 13 25 26 27 28 15 29 15 30 16 17 31 18 32 19 33 20 34 20 35 36 1.3595 1.5023 1.4561 1.2468 1.2913 1.4177 1.4317 1.5351 1.1156 1.1157 1.4872 1.5252 1.1097 1.1097 1.4152 1.4073 1.4059 1.3923 1.095 1.0964 1.0964 1.0973 1.3913 1.0911 1.4054 1.09 1.4091 1.4091 1.0908 1.3954 1.0879 1.3954 1.0879 1.399 1.0898 1.399 1.0898 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 5 1 6 2 1 1 1 7 7 21 1 1 3 5 5 5 11 11 23 6 6 9 4 4 8 8 8 13 7 7 7 26 26 27 9 9 15 10 10 15 3 3 16 12 12 13 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 6 6 4 14 9 7 21 22 21 22 22 3 8 8 11 23 24 23 24 24 9 10 10 8 12 12 13 25 25 26 27 28 27 28 28 15 29 29 15 30 30 16 17 17 13 31 31 18 32 32 19 33 33 20 34 34 20 35 35 19 36 36 116.8147 122.5271 120.6582 123.7366 130.6199 121.8899 113.5891 107.8226 107.82 109.7291 109.7183 107.9911 127.9273 113.3746 118.6981 110.2153 110.4218 110.424 110.212 110.2118 105.2552 119.3032 121.789 118.9077 119.1685 119.7395 121.092 119.8917 119.4799 120.6285 112.0181 112.0202 110.7279 107.534 107.1392 107.1371 118.9447 119.5101 121.5452 120.6452 119.8084 119.5465 119.6015 119.6149 120.447 120.5187 119.8961 119.5853 119.282 120.0827 120.6221 119.2822 120.0845 120.6201 120.5416 119.6046 119.8537 120.541 119.605 119.8539 119.9044 120.0471 120.0471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 5 6 2 2 2 6 6 6 2 2 5 5 1 14 14 6 6 2 2 1 1 1 21 21 21 22 22 22 1 1 3 3 5 5 5 23 23 23 24 24 24 6 6 10 10 6 6 9 9 4 4 8 8 8 8 25 25 9 9 29 29 10 10 30 30 3 3 17 17 3 3 16 16 14 14 32 32 14 14 33 33 16 16 34 34 17 17 35 35 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 2 2 5 5 5 5 5 5 6 6 6 6 4 6 6 14 14 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 4 7 21 22 7 21 22 3 8 3 8 9 1 8 16 17 8 12 11 23 24 11 23 24 11 23 24 9 10 9 10 26 27 28 26 27 28 26 27 28 4 12 4 12 13 25 13 25 15 29 15 29 15 30 15 30 13 31 13 31 12 31 12 31 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 36 -179.982 0.0291 0.1597 -121.6641 121.9679 -179.8511 58.3251 -58.0429 179.9467 -0.0455 -0.0419 179.9659 0.002 -0.0285 179.9634 93.4319 -93.198 -0.0114 179.984 179.9545 57.9512 -58.0408 -59.2882 178.7085 62.7165 59.2083 -62.7951 -178.787 0.0349 -179.9696 -179.9582 0.0374 -60.5361 60.4009 179.9318 61.5913 -177.4717 -57.9408 177.3338 -61.7291 57.8018 -0.0092 179.9955 179.9951 -0.0002 -179.9957 0.0044 -0.0001 180.0 -179.9953 0.0042 0.0 179.9995 0.0006 -179.9994 -179.9995 0.0005 0.0005 -180.0 -179.999 0.0006 -0.0008 179.9997 179.9992 -0.0004 173.2656 -5.4236 -0.0484 -178.7376 -173.2624 5.4199 0.0507 178.733 0.2634 -179.6264 178.9454 -0.9444 -0.2681 179.6233 -178.9432 0.9482 -0.4804 179.9595 179.4091 -0.151 0.4828 -179.9572 -179.4083 0.1517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10347 LenP2D= 33436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.60D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00302 0.00339 0.00433 0.00844 0.01041 0.01457 0.01481 0.01590 0.01676 0.01834 0.01949 0.01966 0.02050 0.02057 0.02062 0.02084 0.02101 0.02102 0.02105 0.02108 0.02121 0.02127 0.02128 0.02146 0.02146 0.02190 0.03130 0.03768 0.03768 0.04802 0.05381 0.05479 0.05590 0.07904 0.09699 0.11872 0.13021 0.15567 0.15962 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16034 0.20105 0.21763 0.21942 0.21998 0.22037 0.22374 0.22720 0.22902 0.23660 0.24534 0.24821 0.25000 0.25080 0.25452 0.29027 0.29841 0.30858 0.32010 0.32117 0.32628 0.32632 0.33150 0.33636 0.34009 0.34079 0.34220 0.34269 0.34688 0.34734 0.34819 0.34831 0.34880 0.35059 0.35078 0.35130 0.36446 0.39577 0.40971 0.41339 0.41524 0.41835 0.43553 0.44667 0.44721 0.45192 0.45589 0.45931 0.46098 0.46805 0.49407 0.57944 0.66849 0.78610 RFO step: Lambda=-9.79603642D-06. 1 2 3 0.00185302 0.00000152 0.00000000 0.00000087 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.68493 2.82173 2.71388 2.47340 2.46386 2.66130 2.69228 2.90702 2.09036 2.09032 2.80093 2.91913 2.08668 2.08664 2.69140 2.67770 2.68303 2.65909 2.06700 2.09072 2.09073 2.08700 2.65476 2.06781 2.68966 2.06979 2.69299 2.69301 2.06940 2.66719 2.07041 2.66721 2.07042 2.67459 2.07171 2.67457 2.07171 2.06959 1.98247 2.19179 2.10893 2.09917 2.34590 2.09097 2.00116 1.88319 1.88293 1.91630 1.91627 1.85828 2.22976 1.96429 2.08913 1.91535 1.92034 1.92040 1.92822 1.92821 1.85053 2.08388 2.11669 2.08262 2.13626 2.04274 2.10418 2.09460 2.05949 2.12910 1.94602 1.94601 1.92895 1.87907 1.88051 1.88047 2.08726 2.06269 2.13323 2.10265 2.09015 2.09038 2.10244 2.10270 2.07216 2.09506 2.09458 2.09355 2.10088 2.07732 2.10493 2.10087 2.07737 2.10488 2.10711 2.08154 2.09454 2.10710 2.08153 2.09454 2.07791 2.10261 2.10261 -3.14118 0.00046 0.00285 -2.13822 2.14370 -3.13878 1.00333 -0.99794 3.14085 -0.00080 -0.00069 3.14084 0.00013 -0.00106 3.14059 1.63304 -1.62649 -0.00028 3.14130 3.14134 1.01614 -1.01660 -1.01875 3.13923 1.10649 1.01861 -1.10660 -3.13934 0.00060 -3.14110 -3.14104 0.00044 -1.05171 1.04919 3.14031 1.06877 -3.11351 -1.02239 3.11091 -1.07137 1.01975 -0.00012 3.14148 3.14158 -0.00001 -3.14151 0.00008 -0.00002 3.14156 -3.14156 0.00002 0.00003 -3.14158 0.00003 -3.14156 -3.14155 0.00004 -0.00001 3.14158 -3.14159 0.00000 -0.00001 3.14157 3.14158 -0.00001 3.05248 -0.07752 0.02677 -3.10322 -3.05237 0.07745 -0.02669 3.10313 -0.00956 3.13572 3.12025 -0.01765 0.00938 -3.13586 -3.12026 0.01770 -0.00815 -3.13828 3.12973 -0.00040 0.00824 3.13837 -3.12969 0.00044 0.00115 0.00012 -0.00051 -0.00177 -0.00031 -0.00028 -0.00032 0.00008 0.00002 0.00002 -0.00007 -0.00013 0.00002 0.00001 -0.00008 -0.00012 0.00006 -0.00015 0.00002 -0.00008 -0.00008 -0.00003 -0.00019 -0.00002 -0.00004 -0.00003 0.00002 0.00002 -0.00001 -0.00016 -0.00004 -0.00016 -0.00004 -0.00011 -0.00002 -0.00011 -0.00002 -0.00005 0.00041 -0.00033 -0.00007 -0.00013 0.00007 0.00060 0.00030 -0.00006 -0.00007 -0.00012 -0.00011 0.00004 -0.00030 0.00018 0.00012 0.00004 0.00001 0.00001 -0.00004 -0.00003 0.00001 -0.00016 0.00008 0.00008 -0.00016 0.00025 -0.00009 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00003 -0.00002 0.00003 0.00003 -0.00006 0.00006 0.00001 -0.00006 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00004 0.00005 0.00003 -0.00005 -0.00003 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00003 0.00002 0.00000 -0.00005 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00010 -0.00029 -0.00024 -0.00088 -0.00033 -0.00012 -0.00025 -0.00014 0.00029 0.00029 0.00032 -0.00012 0.00010 0.00011 0.00005 -0.00012 -0.00002 -0.00034 0.00006 -0.00024 -0.00024 -0.00020 -0.00032 -0.00005 -0.00017 -0.00010 -0.00012 -0.00012 -0.00009 -0.00016 -0.00018 -0.00016 -0.00018 -0.00028 -0.00012 -0.00028 -0.00013 -0.00014 0.00062 -0.00063 0.00001 0.00035 -0.00050 0.00051 -0.00064 -0.00022 -0.00021 0.00014 0.00014 0.00091 -0.00073 0.00036 0.00036 0.00018 0.00008 0.00008 0.00008 0.00007 -0.00050 -0.00008 0.00011 -0.00004 -0.00052 0.00050 0.00002 -0.00002 0.00025 -0.00023 0.00018 0.00018 0.00008 0.00002 -0.00024 -0.00024 -0.00015 0.00017 -0.00002 0.00003 -0.00001 -0.00003 -0.00006 -0.00006 0.00007 0.00015 -0.00003 -0.00012 -0.00008 0.00007 0.00001 -0.00008 0.00007 0.00001 0.00005 0.00008 -0.00013 0.00005 0.00007 -0.00013 0.00002 -0.00001 -0.00001 0.00004 -0.00002 0.00003 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0.00028 -0.00006 0.00021 -0.00015 0.00022 0.00023 -0.00031 0.00034 0.00011 -0.00045 0.00005 0.00007 -0.00011 0.00005 0.00008 -0.00011 0.00013 -0.00004 -0.00009 0.00014 -0.00004 -0.00009 -0.00006 0.00003 0.00003 0.00002 -0.00004 -0.00040 -0.00035 -0.00050 -0.00034 -0.00029 -0.00045 0.00012 -0.00004 0.00006 -0.00010 0.00009 -0.00024 -0.00007 0.00002 0.00134 -0.00005 -0.00005 -0.00107 -0.00095 -0.00101 -0.00065 -0.00053 -0.00059 -0.00134 -0.00122 -0.00128 0.00007 0.00005 -0.00007 -0.00009 0.00028 0.00048 0.00037 0.00056 0.00076 0.00064 -0.00016 0.00004 -0.00008 -0.00004 -0.00003 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00182 0.00105 0.00049 -0.00028 -0.00180 -0.00107 -0.00047 0.00026 -0.00070 -0.00046 0.00008 0.00033 0.00066 0.00043 -0.00008 -0.00031 0.00087 0.00035 0.00062 0.00010 -0.00084 -0.00033 -0.00061 -0.00009 2.68806 2.82181 2.71230 2.47060 2.46327 2.66025 2.69072 2.90720 2.09061 2.09057 2.80090 2.91856 2.08685 2.08678 2.69117 2.67729 2.68328 2.65840 2.06712 2.09026 2.09027 2.08675 2.65399 2.06771 2.68941 2.06960 2.69300 2.69302 2.06928 2.66663 2.07015 2.66665 2.07017 2.67408 2.07154 2.67406 2.07154 2.06931 1.98375 2.19015 2.10929 2.09830 2.34728 2.09351 2.00223 1.88333 1.88294 1.91562 1.91563 1.85835 2.22851 1.96581 2.08887 1.91560 1.92062 1.92077 1.92784 1.92794 1.85027 2.08344 2.11682 2.08293 2.13516 2.04417 2.10385 2.09450 2.05978 2.12890 1.94608 1.94601 1.92920 1.87920 1.88028 1.88025 2.08710 2.06258 2.13351 2.10259 2.09036 2.09023 2.10265 2.10293 2.07185 2.09540 2.09469 2.09310 2.10093 2.07738 2.10482 2.10092 2.07745 2.10476 2.10724 2.08150 2.09444 2.10724 2.08149 2.09445 2.07785 2.10264 2.10264 -3.14117 0.00041 0.00245 -2.13857 2.14319 -3.13913 1.00304 -0.99839 3.14097 -0.00084 -0.00064 3.14074 0.00022 -0.00130 3.14052 1.63305 -1.62515 -0.00033 3.14125 3.14027 1.01519 -1.01762 -1.01940 3.13870 1.10590 1.01726 -1.10782 -3.14062 0.00068 -3.14105 -3.14111 0.00035 -1.05143 1.04968 3.14068 1.06933 -3.11275 -1.02175 3.11075 -1.07133 1.01967 -0.00016 3.14145 3.14156 -0.00002 -3.14148 0.00009 -0.00002 3.14156 -3.14155 0.00003 0.00003 -3.14158 0.00003 -3.14157 -3.14154 0.00004 -0.00001 3.14158 -3.14159 0.00001 -0.00002 3.14157 3.14159 -0.00001 3.05430 -0.07647 0.02727 -3.10350 -3.05417 0.07638 -0.02715 3.10339 -0.01026 3.13527 3.12033 -0.01733 0.01004 -3.13543 -3.12034 0.01738 -0.00728 -3.13793 3.13035 -0.00030 0.00739 3.13804 -3.13030 0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001772 0.000183 0.007567 0.001853 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.230568e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 3 3 4 5 5 5 6 7 7 7 8 8 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 2 5 6 4 6 14 9 7 21 22 8 11 23 24 9 10 12 13 25 26 27 28 15 29 15 30 16 17 31 18 32 19 33 20 34 20 35 36 1.4208 1.4932 1.4361 1.3089 1.3038 1.4083 1.4247 1.5383 1.1062 1.1061 1.4822 1.5447 1.1042 1.1042 1.4242 1.417 1.4198 1.4071 1.0938 1.1064 1.1064 1.1044 1.4048 1.0942 1.4233 1.0953 1.4251 1.4251 1.0951 1.4114 1.0956 1.4114 1.0956 1.4153 1.0963 1.4153 1.0963 1.0952 -DE/DX = 0.0012|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0018|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 5 1 6 2 1 1 1 7 7 21 1 1 3 5 5 5 11 11 23 6 6 9 4 4 8 8 8 13 7 7 7 26 26 27 9 9 15 10 10 15 3 3 16 12 12 13 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 5 6 6 4 14 9 7 21 22 21 22 22 3 8 8 11 23 24 23 24 24 9 10 10 8 12 12 13 25 25 26 27 28 27 28 28 15 29 29 15 30 30 16 17 17 13 31 31 18 32 32 19 33 33 20 34 34 20 35 35 19 36 36 113.5869 125.5802 120.8329 120.2738 134.41 119.8039 114.658 107.8986 107.884 109.7959 109.7942 106.4715 127.7556 112.5458 119.6986 109.7413 110.0274 110.0308 110.4789 110.4785 106.0277 119.3977 121.2771 119.3252 122.3986 117.0407 120.5608 120.0116 117.9999 121.9885 111.4987 111.498 110.5209 107.663 107.745 107.7433 119.5913 118.1837 122.225 120.4731 119.7569 119.77 120.4607 120.4756 118.726 120.038 120.0105 119.9515 120.3715 119.0214 120.6038 120.3712 119.0246 120.6007 120.7283 119.2633 120.0081 120.7281 119.263 120.0086 119.0552 120.4707 120.4708 -DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 5 6 2 2 2 6 6 6 2 2 5 5 1 14 14 6 6 2 2 1 1 1 21 21 21 22 22 22 1 1 3 3 5 5 5 23 23 23 24 24 24 6 6 10 10 6 6 9 9 4 4 8 8 8 8 25 25 9 9 29 29 10 10 30 30 3 3 17 17 3 3 16 16 14 14 32 32 14 14 33 33 16 16 34 34 17 17 35 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 2 2 5 5 5 5 5 5 6 6 6 6 4 6 6 14 14 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 4 7 21 22 7 21 22 3 8 3 8 9 1 8 16 17 8 12 11 23 24 11 23 24 11 23 24 9 10 9 10 26 27 28 26 27 28 26 27 28 4 12 4 12 13 25 13 25 15 29 15 29 15 30 15 30 13 31 13 31 12 31 12 31 18 32 18 32 19 33 19 33 20 34 20 34 20 35 20 35 19 36 19 36 18 36 18 -179.9766 0.0261 0.1635 -122.5108 122.8247 -179.839 57.4867 -57.1778 179.9575 -0.0458 -0.0397 179.957 0.0075 -0.061 179.9425 93.5661 -93.1907 -0.0162 179.9834 179.9858 58.2204 -58.247 -58.37 179.8646 63.3973 58.3619 -63.4035 -179.8709 0.0346 -179.9716 -179.9684 0.0254 -60.2588 60.1143 179.9264 61.2362 -178.3907 -58.5786 178.2422 -61.3847 58.4274 -0.0069 179.9935 179.9991 -0.0004 -179.9951 0.0046 -0.0013 179.9984 -179.9981 0.0011 0.0015 -179.9994 0.0019 -179.9983 -179.9977 0.0021 -0.0008 179.9993 -180.0 0.0002 -0.0009 179.999 179.9993 -0.0008 174.894 -4.4415 1.5341 -177.8014 -174.8879 4.4376 -1.529 177.7965 -0.5476 179.6637 178.7773 -1.0114 0.5373 -179.6713 -178.7775 1.014 -0.4667 -179.8102 179.3205 -0.023 0.4719 179.8154 -179.3181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 0 0 0 0 0 0 248.19799999999987 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15935 0.83080 0.83733 0.73094 0.95920 0.93062 1.13608 0.10376 0.11204 0.42222 1.16005 0.82983 0.92147 0.79404 0.91776 1.08443 0.84169 -0.01921 0.21795 0.25049 1.15947 0.83055 0.85607 0.74823 0.97784 1.07508 0.94750 -0.04509 0.25778 0.30147 1.15985 0.83002 0.90106 0.79139 0.94075 1.08454 0.87622 0.04754 0.21267 0.27116 1.17434 0.81409 0.73450 0.64502 0.74076 0.92518 0.95794 0.02938 0.08382 0.20064 1.17441 0.81401 0.77349 0.28574 0.93017 0.82687 0.79653 0.00247 0.12433 0.20113 1.17425 0.81423 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AuxInfo=1/0/N:11,7,20,18,19,13,15,16,17,10,12,5,14,8,9,6,3,4,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2/rA:36NN2N2N2CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s2;s1;s1s3;s5;s6;s4s8;s8;s7;s9;s10;s3;s12s13;s14;s14;s16;s17;s18s19;s5;s5;s7;s7;s10;s11;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.420806 0.000000 2.460766 3.761751 0.000000 2.367875 1.308865 4.220022 0.000000 1.493196 2.438473 3.010271 3.662852 0.000000 1.436122 2.540782 1.303820 2.916486 2.547599 0.000000 2.552006 2.705215 4.529977 4.003870 1.538329 3.894377 0.000000 2.427270 2.839138 2.410748 2.496510 3.834010 1.482189 4.965968 0.000000 2.733276 2.365703 3.691389 1.424694 4.220272 2.509527 4.971451 1.424225 0.000000 3.755395 4.253303 2.864889 3.774770 5.060268 2.526955 6.307167 1.416978 2.452149 0.000000 3.885934 4.242722 5.409351 5.545743 2.521505 5.068834 1.544738 6.305475 6.460980 7.574125 0.000000 4.151833 3.628211 4.879099 2.425858 5.635614 3.818090 6.309568 2.469928 1.419800 2.840141 7.823829 0.000000 4.869771 5.051371 4.270866 4.242142 6.273911 3.811869 7.393523 2.445899 2.818423 1.407132 8.751245 2.449733 0.000000 3.171304 4.589065 1.408302 5.315590 3.031847 2.500624 4.530518 3.795097 5.000950 4.235157 5.012977 6.251119 5.641272 0.000000 5.031185 4.803580 5.106907 3.718497 6.517504 4.319632 7.396964 2.837677 2.441167 2.457068 8.862932 1.404838 1.423309 6.514975 0.000000 3.938911 5.306602 2.459460 6.092518 3.570336 3.432109 4.923328 4.684658 5.843201 5.085051 5.175820 7.082151 6.455679 1.425068 7.340406 0.000000 3.935036 5.301887 2.459655 6.088319 3.566247 3.430152 4.920337 4.683294 5.840470 5.085628 5.173286 7.079863 6.456106 1.425082 7.339471 2.452307 0.000000 5.102062 6.464680 3.746816 7.362526 4.418260 4.747475 5.587510 6.054633 7.201862 6.435332 5.453534 8.467204 7.811054 2.461064 8.730338 1.411419 2.823987 0.000000 5.099141 6.460888 3.746949 7.359116 4.415051 4.746093 5.584979 6.053596 7.199684 6.435775 5.451244 8.465317 7.811391 2.461080 8.729557 2.823992 1.411427 2.439663 0.000000 5.602650 6.979737 4.260398 7.930506 4.792751 5.295614 5.895741 6.646739 7.803832 7.027508 5.588141 9.092279 8.420912 2.855179 9.360815 2.456970 2.456966 1.415330 1.415320 0.000000 2.113885 3.169369 2.950804 4.309569 1.106171 2.798966 2.177767 4.157451 4.716763 5.250714 2.745527 6.116767 6.521879 2.707384 6.892089 3.496821 2.802402 4.171282 3.612262 4.228738 0.000000 2.113680 3.171192 2.947067 4.310810 1.106149 2.796617 2.177730 4.155583 4.716409 5.247929 2.745427 6.116372 6.519516 2.703799 6.890743 2.804138 3.490178 3.613784 4.166043 4.226927 1.772301 0.000000 2.807808 2.611884 4.949967 3.805210 2.179278 4.176383 1.104226 5.069325 4.887987 6.438022 2.190679 6.145889 7.424581 5.100527 7.301880 5.328913 5.717751 6.081255 6.423082 6.593825 3.093277 2.538066 0.000000 2.808049 2.609789 4.952256 3.803933 2.179304 4.178043 1.104203 5.070966 4.888454 6.440400 2.190658 6.146412 7.426774 5.102459 7.303279 5.722046 5.327775 6.426628 6.080172 6.594964 2.538099 3.093254 1.764051 0.000000 4.120323 4.906343 2.520107 4.650164 5.218592 2.716735 6.610508 2.158589 3.432133 1.093808 7.728724 3.933647 2.192520 3.726256 3.460762 4.534497 4.536727 5.810170 5.811875 6.367480 5.269660 5.266021 6.841087 6.843984 0.000000 4.194620 4.725066 5.410370 6.015180 2.788771 5.231722 2.205200 6.536384 6.821252 7.732295 1.106360 8.201155 8.958672 4.859056 9.167472 4.715884 5.157359 4.857494 5.285131 5.142803 3.111093 2.551491 2.562078 3.117303 7.794222 0.000000 4.193907 4.723722 5.410762 6.014237 2.787593 5.231789 2.205195 6.536678 6.821068 7.733108 1.106365 8.201145 8.959509 4.858983 9.167940 5.159152 4.713231 5.286322 4.854547 5.141789 2.550275 3.109152 3.117350 2.562999 7.795327 1.786300 0.000000 4.725507 4.813809 6.451251 6.070967 3.488734 6.006749 2.191340 7.149291 7.136814 8.470884 1.104393 8.441913 9.582457 6.111884 9.571890 6.253754 6.251124 6.493678 6.491262 6.610144 3.762955 3.763497 2.529502 2.528534 8.703002 1.785642 1.785626 0.000000 4.738361 3.908967 5.823110 2.602177 6.166362 4.672317 6.605157 3.446683 2.163495 3.933838 8.147755 1.094237 3.456962 7.157586 2.193253 7.968049 7.965069 9.340940 9.338437 9.967269 6.714932 6.715293 6.338111 6.337861 5.027030 8.591683 8.591375 8.643259 0.000000 5.859442 6.128028 4.934602 5.337271 7.214744 4.694377 8.403272 3.437428 3.913704 2.170148 9.718359 3.438937 1.095286 6.228995 2.184843 6.995521 6.996957 8.301350 8.302527 8.896860 7.398607 7.395799 8.459824 8.462395 2.530295 9.883986 9.885091 10.584629 4.363986 0.000000 6.094330 5.764118 6.179580 4.594961 7.585228 5.414710 8.407167 3.932724 3.436116 3.445932 9.894012 2.170636 2.186631 7.585829 1.095079 8.395184 8.394355 9.785200 9.784489 10.423599 7.968045 7.966801 8.267601 8.268930 4.366309 10.215069 10.215582 10.566180 2.536147 2.513877 0.000000 3.975100 5.222521 2.684056 5.903922 3.812327 3.448930 5.100798 4.526339 5.617501 4.898488 5.493214 6.786312 6.189492 2.178553 7.027914 1.095612 3.442376 2.183340 3.919398 3.451427 4.036855 2.929256 5.282220 5.965062 4.425503 4.954899 5.683912 6.519928 7.652178 6.727852 8.051215 0.000000 3.968390 5.214126 2.684424 5.896333 3.805641 3.445554 5.095782 4.523900 5.612541 4.899584 5.489073 6.782144 6.190311 2.178607 7.026232 3.442403 1.095621 3.919401 2.183321 3.451409 2.924125 4.028404 5.958983 5.279021 4.429566 5.680734 4.950940 6.515547 7.646750 6.730513 8.049726 4.342715 0.000000 5.864974 7.167458 4.625178 8.068668 5.144447 5.565112 6.186025 6.826136 7.935889 7.186508 5.937435 9.179216 8.525595 3.448979 9.437263 2.169501 3.920245 1.096302 3.436348 2.181066 5.041846 4.207068 6.554425 7.116541 6.562881 5.175095 5.876887 6.909394 10.034291 8.989344 10.474304 2.505183 5.015590 0.000000 5.860453 7.161373 4.625362 8.063127 5.139552 5.563009 6.181975 6.824490 7.932364 7.187200 5.933718 9.176110 8.526129 3.448995 9.435963 3.920250 2.169506 3.436353 1.096303 2.181062 4.203146 5.035483 7.111808 6.551624 6.565552 5.874634 5.170627 6.905381 10.030135 8.991261 10.473108 5.015586 2.505140 4.347578 0.000000 6.625156 7.977674 5.355296 8.972079 5.707360 6.381703 6.673369 7.741209 8.887605 8.110399 6.154565 10.184061 9.499244 3.950359 10.453847 3.449586 3.449584 2.185092 2.185083 1.095180 5.123402 5.122058 7.381748 7.382645 7.423093 5.643618 5.642366 7.101757 11.051001 9.948191 11.514502 4.357476 4.357452 2.518985 2.518983 0.000000 0.5304221 0.2278413 0.1696050 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10319 LenP2D= 33254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.08D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -836.755210015671 -836.618390077189 0.136819938482 -837.004842350125 -0.386452272937 -837.043926840710 -0.039084490585 -837.104577559487 -0.060650718776 -837.117832698502 -0.013255139015 -837.118928190640 -0.001095492138 -837.119092307401 -0.000164116761 -837.119144101808 -0.000051794407 -837.119147884566 -0.000003782759 -837.119198572498 -0.000050687931 -837.119198830162 -0.000000257664 -837.119198822980 0.000000007182 -837.119198972467 -0.000000149487 -837.119199003358 -0.000000030891 -837.119199004265 -0.000000000907 -837.119199004294 -0.000000000029 -837.119199004308 -0.000000000014 -837.119199004 18 8.336416401963e+02 -4.832780892695e+03 1.718550797119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.98796332e-01 -4.04719557e-01 -1.86678703e-03 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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013538319 -0.041920785 -0.000095535 -0.053461870 0.045258718 0.000007141 -0.013513855 -0.007352886 -0.000033388 0.077853203 -0.003997685 0.000085278 0.002973660 0.000054552 -0.000008040 0.007919307 0.010935967 0.000041056 0.010888045 0.004486909 0.000042843 -0.005440356 0.002380609 -0.000006019 -0.015824328 0.004727561 -0.000015365 -0.010498403 -0.010006051 -0.000025991 -0.004807366 0.002838102 -0.000016358 0.002388083 0.010700802 0.000022705 0.004000516 -0.009413660 -0.000013145 0.020061689 -0.000177130 0.000003562 0.012555653 -0.000705054 0.000009786 0.002329747 -0.001667064 -0.003395642 0.002332914 -0.001656207 0.003395207 -0.005710072 -0.000028877 -0.009112424 -0.005712492 -0.000020690 0.009105526 -0.012489422 -0.002343260 -0.000006080 0.002130572 0.001898847 -0.006531545 0.002156709 0.001905980 0.006550475 -0.000637883 -0.002449479 0.002103681 -0.000637729 -0.002462776 -0.002112282 -0.001457801 0.002118006 0.000003474 -0.002566686 -0.003020320 -0.005209018 -0.002578171 -0.003020287 0.005206248 -0.000261776 0.004884672 -0.000003341 -0.000334689 0.002721785 0.000004329 0.001175971 -0.003390639 -0.000005536 0.003105993 -0.000004091 0.000002603 0.003542229 0.000130340 -0.003344083 0.003540455 0.000134975 0.003352821 -0.002068297 -0.000135244 -0.003767519 -0.002069832 -0.000131893 0.003766384 -0.005345400 -0.001273744 -0.000001809 0.077853203 0.012034947 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -837.130760187387 -837.130813552682 -0.000053365294 -837.130803487134 0.000010065548 -837.130817091258 -0.000013604124 -837.130894381034 -0.000077289776 -837.130893100140 0.000001280894 -837.130894813336 -0.000001713196 -837.130894795185 0.000000018151 -837.130894870246 -0.000000075062 -837.130894872009 -0.000000001763 -837.130894872175 -0.000000000166 -837.130894872220 -0.000000000045 -837.130894872224 -0.000000000004 -837.130894872 13 8.329168791339e+02 -4.804603398859e+03 1.704918653961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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 V V V V V V V V V V V V V V V V V V V V V V V -14.086701 -14.082516 -14.043536 -13.997169 -10.005909 -9.958556 -9.947244 -9.941518 -9.941337 -9.928517 -9.927831 -9.925976 -9.923242 -9.905788 -9.905783 -9.901546 -9.901523 -9.899430 -9.898885 -9.887335 -0.992882 -0.887309 -0.840767 -0.801344 -0.767459 -0.727160 -0.721883 -0.702355 -0.672810 -0.672651 -0.644871 -0.626469 -0.596423 -0.567746 -0.555337 -0.545921 -0.532434 -0.516611 -0.492747 -0.480216 -0.446930 -0.445762 -0.438398 -0.424004 -0.412378 -0.408789 -0.399983 -0.396610 -0.388504 -0.372294 -0.371408 -0.362036 -0.347445 -0.340136 -0.336322 -0.332650 -0.327533 -0.321454 -0.315216 -0.307320 -0.301597 -0.292158 -0.290627 -0.265385 -0.262751 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0.879354 0.909567 0.912000 0.912683 0.932299 0.944672 0.949099 0.969091 0.972877 0.990191 0.996508 1.018656 1.034000 1.062317 1.074494 1.090250 1.098187 1.112164 1.118574 1.120922 1.131290 1.165054 1.185007 1.197621 1.206090 1.231987 1.247052 1.263877 1.278552 1.332806 1.338178 1.375724 1.459143 1.466285 1.504652 1.542289 1.599361 22.270401 22.350394 22.495703 22.524148 22.554356 22.559642 22.561401 22.599369 22.618717 22.645802 22.656509 22.668422 22.669260 22.679108 22.762042 22.773024 31.375693 31.471676 31.564051 31.607099 22.047139 22.045525 22.044948 22.044265 15.956635 15.952823 15.956111 15.956979 15.952035 15.955904 15.955721 15.954413 15.954197 15.956240 15.956180 15.954330 15.955465 15.956344 15.957719 15.957358 2.010210 1.976973 1.967124 1.625611 1.554381 1.615350 1.658519 1.572356 1.725795 1.604251 1.680345 1.701799 1.669507 1.528440 1.580225 1.443219 1.515044 1.435812 1.460600 1.317152 1.052468 1.373820 1.278116 1.455692 1.444164 1.218282 1.220029 1.238951 1.289876 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2.664323 2.994140 1.769033 2.367513 2.048800 1.972212 2.258250 2.452771 2.507281 2.499460 2.475019 2.232157 2.331758 2.403849 2.710444 2.937031 2.858458 2.956114 2.874212 2.920822 2.830681 2.960531 2.771708 3.013342 3.005149 2.864686 2.762064 3.015148 2.582962 2.727032 2.841611 2.827999 2.689536 2.614826 2.637361 2.811508 2.509629 2.965896 2.702900 2.861137 2.631404 2.676191 2.835167 2.897226 2.658859 3.420509 3.354307 3.159625 3.022983 3.770723 3.661933 4.096217 57.411842 57.407192 57.409698 57.410822 57.406321 57.406279 57.403782 57.405772 57.397411 57.394048 57.380837 57.396000 57.395890 57.395328 57.382706 57.380850 80.099559 80.063457 80.048645 80.065084 8.329168791339D+02 PT1762.600S 2018-03-27T14:53:28.000+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 31 32 33 34 35 36 N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.222352 0.001491 -0.108904 -0.115198 -0.305683 0.070852 -0.367415 0.118006 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22.27040 22.35039 22.49570 22.52415 22.55436 22.55964 22.56140 22.59937 22.61872 22.64580 22.65651 22.66842 22.66926 22.67911 22.76204 22.77302 31.37569 31.47168 31.56405 31.60710 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15940 0.83077 0.83916 0.74580 0.95473 0.92975 1.12191 0.12122 0.10899 0.42202 1.16036 0.82957 0.93967 0.85757 0.88740 1.02037 0.83167 -0.01034 0.22124 0.26868 1.15942 0.83065 0.85020 0.73564 0.98291 1.06984 0.95837 -0.04458 0.26201 0.31273 1.16000 0.82991 0.90895 0.82336 0.92424 1.06160 0.86089 0.05633 0.20697 0.28301 1.17432 0.81411 0.73494 0.63750 0.74971 0.92439 0.96264 0.03211 0.08754 0.20212 1.17441 0.81406 0.77330 0.27832 0.93110 0.82440 0.79825 -0.00337 0.11077 0.20093 1.17426 0.81423 0.72415 0.62124 0.88029 0.84604 0.93928 0.05145 0.09955 0.21938 1.17431 0.81378 0.75157 0.49026 0.89826 0.93156 0.78980 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0.23459 0.51238 0.23466 0.51197 0.26519 0.51197 0.26497 0.50885 0.20668 0.51030 0.27921 0.51029 0.27925 0.51057 0.26395 0.51036 0.22817 0.51476 0.24900 0.51470 0.24802 0.51447 0.23991 0.51448 0.23990 0.51613 0.25998 0.51613 0.25997 0.51582 0.25759 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 31 32 33 34 35 36 N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.233751 -0.006188 -0.117187 -0.115267 -0.319378 0.097831 -0.369870 0.144046 0.051131 -0.327643 -0.696960 -0.318196 -0.230072 0.338153 -0.207331 -0.397707 -0.397715 -0.207539 -0.207619 -0.262123 0.253010 0.252959 0.222842 0.223066 0.284468 0.210494 0.210459 0.225474 0.261475 0.236234 0.237273 0.245619 0.245627 0.223893 0.223898 0.226593 0.00000 -2.23603445e-02 -3.62901196e-01 -1.74539829e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0568 -0.9224 -0.0044 0.9242 -99.6118 -124.5727 -113.9221 -10.6465 -0.0070 -0.0077 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AuxInfo=1/0/N:11,7,20,18,19,13,15,16,17,10,12,5,14,8,9,6,3,4,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2/rA:36NN2N2N2CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s2;s1;s1s3;s5;s6;s4s8;s8;s7;s9;s10;s3;s12s13;s14;s14;s16;s17;s18s19;s5;s5;s7;s7;s10;s11;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000285053 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H16N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19799999999987 0 1 AuxInfo=1/0/N:11,7,20,18,19,13,15,16,17,10,12,5,14,8,9,6,3,4,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2/rA:36NN2N2N2CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s2;s1;s1s3;s5;s6;s4s8;s8;s7;s9;s10;s3;s12s13;s14;s14;s16;s17;s18s19;s5;s5;s7;s7;s10;s11;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15053.inp" -scrdir="/scratch/" chk=000285053-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000285053 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.002711 0.000386 0.014356 0.003907 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.689939e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1429.6370064117 232 544 232 70 70 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 36 36 36 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 0 0 0 0 0 0 248.19799999999987 AuxInfo=1/0/N:11,7,20,18,19,13,15,16,17,10,12,5,14,8,9,6,3,4,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2/rA:36NN2N2N2CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s2;s1;s1s3;s5;s6;s4s8;s8;s7;s9;s10;s3;s12s13;s14;s14;s16;s17;s18s19;s5;s5;s7;s7;s10;s11;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.420805 0.000000 2.460766 3.761751 0.000000 2.367874 1.308865 4.220022 0.000000 1.493196 2.438473 3.010271 3.662852 0.000000 1.436122 2.540782 1.303820 2.916486 2.547599 0.000000 2.552006 2.705214 4.529977 4.003870 1.538329 3.894376 0.000000 2.427270 2.839138 2.410748 2.496510 3.834010 1.482190 4.965968 0.000000 2.733276 2.365703 3.691389 1.424694 4.220272 2.509526 4.971450 1.424225 0.000000 3.755395 4.253302 2.864889 3.774770 5.060267 2.526955 6.307166 1.416978 2.452148 0.000000 3.885934 4.242722 5.409351 5.545742 2.521505 5.068834 1.544739 6.305475 6.460980 7.574125 0.000000 4.151833 3.628212 4.879100 2.425859 5.635614 3.818090 6.309568 2.469928 1.419801 2.840141 7.823829 0.000000 4.869771 5.051371 4.270866 4.242143 6.273911 3.811869 7.393522 2.445899 2.818423 1.407132 8.751244 2.449733 0.000000 3.171305 4.589064 1.408301 5.315589 3.031846 2.500624 4.530517 3.795096 5.000950 4.235157 5.012977 6.251119 5.641272 0.000000 5.031184 4.803580 5.106907 3.718497 6.517504 4.319631 7.396963 2.837677 2.441167 2.457068 8.862932 1.404838 1.423309 6.514974 0.000000 3.938911 5.306602 2.459461 6.092518 3.570335 3.432109 4.923328 4.684658 5.843200 5.085051 5.175819 7.082152 6.455679 1.425069 7.340406 0.000000 3.935036 5.301886 2.459655 6.088318 3.566247 3.430152 4.920336 4.683295 5.840470 5.085628 5.173286 7.079863 6.456106 1.425082 7.339471 2.452307 0.000000 5.102063 6.464679 3.746816 7.362526 4.418260 4.747474 5.587510 6.054633 7.201861 6.435332 5.453534 8.467203 7.811053 2.461064 8.730337 1.411418 2.823987 0.000000 5.099141 6.460888 3.746948 7.359116 4.415050 4.746093 5.584979 6.053596 7.199684 6.435775 5.451244 8.465318 7.811391 2.461079 8.729557 2.823991 1.411426 2.439663 0.000000 5.602651 6.979737 4.260397 7.930505 4.792751 5.295614 5.895741 6.646739 7.803831 7.027508 5.588141 9.092279 8.420912 2.855179 9.360815 2.456969 2.456966 1.415330 1.415320 0.000000 2.113885 3.169369 2.950803 4.309569 1.106170 2.798965 2.177767 4.157451 4.716763 5.250713 2.745528 6.116767 6.521878 2.707383 6.892088 3.496821 2.802402 4.171282 3.612262 4.228739 0.000000 2.113680 3.171192 2.947067 4.310810 1.106150 2.796617 2.177730 4.155583 4.716409 5.247928 2.745427 6.116372 6.519516 2.703798 6.890742 2.804138 3.490177 3.613783 4.166042 4.226927 1.772301 0.000000 2.807808 2.611884 4.949967 3.805210 2.179278 4.176383 1.104225 5.069325 4.887986 6.438021 2.190679 6.145889 7.424581 5.100527 7.301880 5.328912 5.717751 6.081255 6.423081 6.593825 3.093277 2.538066 0.000000 2.808050 2.609789 4.952257 3.803932 2.179305 4.178043 1.104204 5.070967 4.888454 6.440400 2.190659 6.146412 7.426774 5.102460 7.303279 5.722046 5.327776 6.426629 6.080173 6.594964 2.538100 3.093254 1.764051 0.000000 4.120324 4.906343 2.520107 4.650164 5.218592 2.716735 6.610508 2.158590 3.432133 1.093808 7.728724 3.933647 2.192519 3.726256 3.460761 4.534497 4.536727 5.810169 5.811875 6.367480 5.269660 5.266021 6.841088 6.843984 0.000000 4.194620 4.725065 5.410370 6.015179 2.788771 5.231722 2.205200 6.536384 6.821251 7.732294 1.106360 8.201155 8.958672 4.859056 9.167472 4.715883 5.157359 4.857494 5.285131 5.142803 3.111093 2.551491 2.562077 3.117303 7.794222 0.000000 4.193907 4.723722 5.410762 6.014236 2.787593 5.231789 2.205195 6.536678 6.821068 7.733107 1.106366 8.201145 8.959509 4.858983 9.167940 5.159153 4.713231 5.286323 4.854548 5.141790 2.550275 3.109152 3.117349 2.562999 7.795328 1.786300 0.000000 4.725506 4.813808 6.451251 6.070966 3.488734 6.006749 2.191340 7.149291 7.136813 8.470883 1.104393 8.441913 9.582456 6.111883 9.571890 6.253754 6.251123 6.493678 6.491262 6.610144 3.762955 3.763497 2.529502 2.528534 8.703002 1.785642 1.785625 0.000000 4.738361 3.908968 5.823110 2.602178 6.166362 4.672318 6.605157 3.446683 2.163496 3.933838 8.147754 1.094237 3.456963 7.157586 2.193253 7.968050 7.965069 9.340940 9.338437 9.967270 6.714932 6.715294 6.338111 6.337860 5.027031 8.591683 8.591375 8.643258 0.000000 5.859442 6.128029 4.934602 5.337271 7.214743 4.694376 8.403271 3.437427 3.913704 2.170148 9.718359 3.438937 1.095286 6.228995 2.184843 6.995521 6.996957 8.301349 8.302527 8.896859 7.398606 7.395799 8.459824 8.462395 2.530294 9.883985 9.885091 10.584629 4.363986 0.000000 6.094330 5.764118 6.179581 4.594961 7.585229 5.414710 8.407167 3.932725 3.436117 3.445933 9.894012 2.170636 2.186632 7.585830 1.095080 8.395185 8.394356 9.785200 9.784490 10.423599 7.968045 7.966801 8.267601 8.268930 4.366310 10.215069 10.215582 10.566180 2.536147 2.513878 0.000000 3.975100 5.222521 2.684057 5.903922 3.812327 3.448930 5.100798 4.526339 5.617501 4.898489 5.493214 6.786312 6.189493 2.178554 7.027914 1.095613 3.442377 2.183340 3.919398 3.451427 4.036855 2.929255 5.282219 5.965062 4.425504 4.954898 5.683912 6.519928 7.652179 6.727852 8.051216 0.000000 3.968391 5.214127 2.684424 5.896333 3.805641 3.445555 5.095782 4.523900 5.612542 4.899585 5.489074 6.782145 6.190311 2.178607 7.026232 3.442403 1.095620 3.919401 2.183321 3.451409 2.924125 4.028404 5.958984 5.279022 4.429567 5.680734 4.950940 6.515547 7.646751 6.730513 8.049727 4.342716 0.000000 5.864975 7.167458 4.625178 8.068668 5.144447 5.565112 6.186025 6.826136 7.935888 7.186508 5.937435 9.179217 8.525595 3.448979 9.437262 2.169501 3.920245 1.096302 3.436348 2.181065 5.041846 4.207068 6.554425 7.116541 6.562881 5.175095 5.876888 6.909394 10.034292 8.989344 10.474304 2.505183 5.015590 0.000000 5.860453 7.161373 4.625361 8.063126 5.139552 5.563009 6.181975 6.824490 7.932364 7.187199 5.933719 9.176110 8.526128 3.448994 9.435963 3.920249 2.169505 3.436353 1.096303 2.181062 4.203147 5.035482 7.111808 6.551625 6.565551 5.874634 5.170628 6.905381 10.030135 8.991260 10.473108 5.015586 2.505139 4.347577 0.000000 6.625156 7.977673 5.355296 8.972079 5.707359 6.381702 6.673369 7.741209 8.887605 8.110399 6.154566 10.184061 9.499243 3.950359 10.453847 3.449585 3.449584 2.185092 2.185083 1.095180 5.123402 5.122057 7.381747 7.382645 7.423093 5.643617 5.642367 7.101757 11.051001 9.948191 11.514502 4.357475 4.357451 2.518985 2.518984 0.000000 C16H16N4 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 0 0 0 0 0 0 248.19799999999987 AuxInfo=1/0/N:11,7,20,18,19,13,15,16,17,10,12,5,14,8,9,6,3,4,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2/rA:36NN2N2N2CC3CC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s2;s1;s1s3;s5;s6;s4s8;s8;s7;s9;s10;s3;s12s13;s14;s14;s16;s17;s18s19;s5;s5;s7;s7;s10;s11;s11;s11;s12;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5304221 0.2278413 0.1696050 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= 11628 NPrTT= 59808 LenC2= 10319 LenP2D= 33254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.08D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -836.770055028418 -836.341415792802 0.428639235617 -836.816936529266 -0.475520736465 -837.012723028786 -0.195786499519 -837.075736925089 -0.063013896303 -837.127776112805 -0.052039187716 -837.129922661922 -0.002146549117 -837.130772284906 -0.000849622984 -837.130897219670 -0.000124934763 -837.130909354991 -0.000012135321 -837.130923361953 -0.000014006961 -837.130922540191 0.000000821761 -837.130923791350 -0.000001251159 -837.130923825655 -0.000000034305 -837.130923924246 -0.000000098591 -837.130923934440 -0.000000010194 -837.130923934595 -0.000000000155 -837.130923934609 -0.000000000015 -837.130923934621 -0.000000000012 -837.130923935 19 8.329164844144e+02 -4.804602460273e+03 1.704918045513e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605162. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 8.37D+02 1.49D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 2.52D+02 3.04D+00. 108 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 1.13D+00 1.15D-01. 108 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 7.92D-04 2.21D-03. 82 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 1.59D-07 3.22D-05. 14 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 2.00D-11 4.38D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 2.64D-15 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 530 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.818 3.387 188.638 -0.004 0.116 128.726 618.045 26.254 382.218 0.005 0.419 252.787 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2982.800S 2018-03-27T15:06:05.000+02:00 -14.08672 -14.08253 -14.04354 -13.99717 -10.00591 -9.95856 -9.94726 -9.94151 -9.94134 -9.92852 -9.92784 -9.92598 -9.92325 -9.90580 -9.90580 -9.90156 -9.90154 -9.89945 -9.89888 -9.88733 -0.99289 -0.88731 -0.84077 -0.80134 -0.76747 -0.72716 -0.72188 -0.70236 -0.67282 -0.67266 -0.64487 -0.62647 -0.59643 -0.56775 -0.55534 -0.54593 -0.53244 -0.51661 -0.49275 -0.48022 -0.44693 -0.44577 -0.43840 -0.42401 -0.41238 -0.40879 -0.39999 -0.39661 -0.38851 -0.37230 -0.37142 -0.36204 -0.34745 -0.34014 -0.33633 -0.33265 -0.32754 -0.32146 -0.31523 -0.30732 -0.30160 -0.29216 -0.29063 -0.26538 -0.26276 -0.24045 -0.22440 -0.21897 -0.20699 -0.18054 -0.10291 -0.08156 -0.03758 -0.03024 -0.02952 0.00662 0.05615 0.07245 0.08735 0.09439 0.10251 0.10709 0.10780 0.11513 0.12745 0.12924 0.13339 0.13560 0.13699 0.14480 0.14917 0.15476 0.15539 0.16264 0.16744 0.17512 0.18496 0.18590 0.19815 0.20410 0.20538 0.20896 0.21657 0.22916 0.23966 0.24071 0.24682 0.26026 0.26495 0.26569 0.26916 0.27475 0.27525 0.27976 0.28304 0.29823 0.30573 0.30686 0.31245 0.32140 0.33144 0.33591 0.33963 0.34508 0.34837 0.35695 0.35787 0.35875 0.36472 0.36528 0.37306 0.38359 0.38950 0.39466 0.39723 0.39899 0.40228 0.41100 0.41833 0.43006 0.44033 0.44405 0.45092 0.45667 0.46044 0.46936 0.47312 0.48674 0.49360 0.49468 0.49907 0.53699 0.55158 0.55165 0.57673 0.58839 0.60193 0.60919 0.61656 0.61895 0.62526 0.62811 0.64325 0.66320 0.66546 0.66785 0.67628 0.68855 0.70275 0.73711 0.74056 0.79289 0.79757 0.84888 0.86641 0.87936 0.90955 0.91199 0.91268 0.93229 0.94467 0.94908 0.96906 0.97288 0.99018 0.99646 1.01862 1.03397 1.06231 1.07447 1.09024 1.09816 1.11216 1.11858 1.12085 1.13119 1.16506 1.18498 1.19759 1.20606 1.23200 1.24703 1.26388 1.27856 1.33282 1.33818 1.37571 1.45913 1.46628 1.50465 1.54228 1.59936 22.27040 22.35038 22.49570 22.52415 22.55435 22.55963 22.56140 22.59936 22.61872 22.64579 22.65651 22.66842 22.66924 22.67910 22.76204 22.77301 31.37568 31.47166 31.56404 31.60709 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 31 32 33 34 35 36 N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.233965 -0.006158 -0.117239 -0.115236 -0.319329 0.097872 -0.369704 0.144067 0.051018 -0.327515 -0.697070 -0.318190 -0.230062 0.338076 -0.207285 -0.397681 -0.397688 -0.207582 -0.207665 -0.262051 0.253010 0.252959 0.222806 0.223030 0.284471 0.210507 0.210472 0.225477 0.261478 0.236240 0.237266 0.245631 0.245638 0.223911 0.223918 0.226573 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 19 20 N N N N C C C C C C C C C C C C C C C C -0.233965 -0.006158 -0.117239 -0.115236 0.186640 0.097872 0.076132 0.144067 0.051018 -0.043043 -0.050614 -0.056712 0.006177 0.338076 0.029981 -0.152051 -0.152049 0.016329 0.016253 -0.035479 0.00000 -4.95297401e-02 -3.60269219e-01 -1.46223903e-03 3.29817845e+02 3.38716996e+00 1.88637539e+02 -4.39965594e-03 1.16359656e-01 1.28726319e+02 -29.0203 -6.0850 -4.6722 -0.0008 -0.0005 -0.0003 5.7248 33.4708 47.0153 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -28.8376 33.3332 46.9793 55.4825 71.7341 96.3916 118.9922 135.8389 180.1760 212.0002 225.7849 230.2879 257.3479 285.4320 327.9907 397.9604 401.6795 410.3710 434.5211 464.8329 488.2339 513.5149 524.8832 574.0563 595.4514 596.6291 613.1488 655.0947 673.9346 695.2293 749.6743 754.0223 761.4871 767.6767 785.2898 785.6983 833.9507 858.3479 877.0845 881.0262 891.2721 899.1807 941.7607 962.2611 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