Gaussian 09 GINC-KIMIK2019 CBGUSER 000239571 EM64L-G09RevD.01 4-Feb-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 188.13789999999995 0 1 AuxInfo=1/0/N:10,7,8,15,13,14,11,12,5,6,9,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33OOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s3;s2s4;s3;s5;s4;s8;s9;s9;s11;s12;s13s14;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18931.inp" -scrdir="/scratch/" chk=000239571.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 000239571 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 16 16 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 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 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 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 3 4 3 6 5 7 6 9 16 8 17 18 19 20 21 22 23 10 24 25 11 12 26 27 28 13 29 14 30 15 31 15 32 33 1.452 1.445 1.4504 1.4418 1.5308 1.5153 1.5463 1.5099 1.1143 1.532 1.1069 1.1092 1.1026 1.1012 1.099 1.0948 1.1003 1.5253 1.1166 1.107 1.4034 1.3995 1.0963 1.0961 1.0959 1.397 1.0878 1.3975 1.0994 1.3994 1.0886 1.3981 1.0887 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 5 1 1 1 6 6 9 3 3 3 8 8 17 2 2 2 4 4 19 3 3 3 21 21 22 5 5 5 10 10 24 4 4 11 8 8 8 26 26 27 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 6 2 5 7 5 7 7 6 9 16 9 16 16 8 17 18 17 18 18 4 19 20 19 20 20 21 22 23 22 23 23 10 24 25 24 25 25 11 12 12 26 27 28 27 28 28 13 29 29 14 30 30 15 31 31 15 32 32 14 33 33 110.6723 109.8342 104.694 110.7328 107.2528 108.8789 107.8806 116.7037 104.5979 110.9251 103.5041 113.4597 113.125 110.6001 111.8683 109.2753 109.1402 111.0474 110.0106 105.2743 105.5444 107.4426 104.9817 113.7066 113.9004 110.5384 110.5398 112.434 110.4565 108.4366 107.1745 107.6076 111.803 108.6183 110.2093 110.0366 110.0181 105.9805 119.1454 120.9513 119.8883 111.6644 111.677 111.1595 107.2864 107.4262 107.3916 119.8676 120.3629 119.7693 120.0563 119.2233 120.7202 120.191 119.8702 119.9387 120.1007 119.8467 120.0525 119.8952 120.0081 120.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 3 3 3 6 6 6 3 3 3 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 5 5 5 1 1 1 9 9 9 16 16 16 1 1 6 6 16 16 3 3 3 17 17 17 18 18 18 5 5 5 24 24 24 25 25 25 4 4 12 12 4 4 11 11 9 9 29 29 9 9 30 30 11 11 31 31 12 12 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 4 4 4 3 3 3 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 2 5 7 6 9 16 1 5 7 4 19 20 8 17 18 8 17 18 8 17 18 21 22 23 21 22 23 21 22 23 2 19 20 2 19 20 2 19 20 11 12 11 12 11 12 10 24 25 10 24 25 10 24 25 26 27 28 26 27 28 26 27 28 13 29 13 29 14 30 14 30 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 33 20.1807 -97.0086 134.6252 -10.823 111.8617 -129.5036 -21.9731 96.4815 -135.9758 15.4985 -106.1583 136.1466 -57.0671 179.5434 64.9113 -171.6546 64.9559 -49.6762 65.9846 -57.4049 -172.037 30.4797 151.8164 -87.9652 142.7689 -95.8944 24.3239 -94.3521 26.9846 147.203 -2.8208 114.692 -117.4508 -123.8412 -6.3284 121.5288 109.1177 -133.3695 -5.5123 179.2189 0.6298 -63.3887 118.0222 64.9636 -113.6256 178.5251 56.9131 -58.7822 -59.0918 179.2962 63.6009 57.0472 -64.5647 179.74 -59.8323 60.2974 -179.7852 60.9583 -178.912 -58.9946 177.3662 -62.5042 57.4132 -178.957 0.881 -0.3526 179.4855 178.8899 -1.2487 0.3111 -179.8275 0.1766 -179.9301 -179.6624 0.2309 -0.093 -179.9925 -179.9523 0.1482 0.0415 179.9308 -179.8517 0.0376 -0.0837 -179.973 179.8155 -0.0737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7528 LenP2D= 25208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.41D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00202 0.00284 0.00394 0.00542 0.00721 0.01386 0.01626 0.02090 0.02100 0.02111 0.02117 0.02118 0.02131 0.02136 0.02175 0.03640 0.03731 0.04621 0.04779 0.04833 0.05006 0.05141 0.05273 0.05519 0.05554 0.05766 0.05839 0.06131 0.08233 0.08414 0.08648 0.09573 0.09977 0.10948 0.11215 0.12159 0.12627 0.14512 0.15593 0.15876 0.15926 0.15991 0.15998 0.16000 0.16008 0.16027 0.16049 0.16122 0.16192 0.16305 0.21197 0.21542 0.21998 0.22078 0.22279 0.22865 0.23548 0.24721 0.26605 0.29274 0.29873 0.30085 0.31401 0.31995 0.32206 0.32454 0.32880 0.32948 0.33014 0.33449 0.33580 0.33707 0.33785 0.34086 0.34110 0.34148 0.34285 0.34521 0.34879 0.34971 0.34995 0.35046 0.35170 0.36123 0.38537 0.40030 0.41719 0.42087 0.45384 0.45812 0.46065 0.47082 RFO step: Lambda=-5.62878944D-08. 1 2 0.00121380 0.00000090 0.00000086 0.00000030 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 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 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 2.82699 2.80805 2.82038 2.78054 2.90994 2.88847 2.92920 2.86213 2.09650 2.92129 2.09314 2.09389 2.09509 2.08051 2.08348 2.08645 2.08296 2.91743 2.09092 2.09344 2.67640 2.67890 2.09119 2.09120 2.08885 2.67104 2.07389 2.66748 2.06976 2.67128 2.07064 2.67469 2.07103 2.07076 1.88978 1.85675 1.84216 1.88848 1.92404 1.91514 1.87148 2.01494 1.77687 1.92631 1.90858 2.00501 1.91360 1.92701 1.99805 1.88432 1.88058 1.92048 1.90925 1.86629 1.79923 1.94765 1.87514 1.92808 1.98747 1.92286 1.92937 1.92315 1.91534 1.90193 1.89714 1.89638 1.95428 1.90046 1.91754 1.92038 1.90604 1.86292 2.09208 2.11057 2.07991 1.93827 1.94085 1.94231 1.87746 1.88070 1.88144 2.10413 2.08847 2.09057 2.10026 2.07669 2.10573 2.09479 2.09244 2.09592 2.09893 2.09189 2.09235 2.08824 2.09712 2.09778 -0.10142 -2.15060 1.91413 0.46557 2.60215 -1.55791 -0.33286 1.69825 -2.38416 0.61864 -1.45072 2.72295 -1.04872 3.08925 1.07926 -3.05041 1.08756 -0.92243 1.11617 -1.02904 -3.03903 1.08035 -3.09950 -1.01199 3.07737 -1.10248 0.98503 -1.06581 1.03752 3.12503 -0.66076 1.42221 -2.68642 -2.74239 -0.65942 1.51513 1.35905 -2.84117 -0.66661 2.49433 -0.68557 -1.79257 1.31072 0.38214 -2.79775 3.03987 0.91236 -1.12214 -1.11776 3.03792 1.00341 0.92762 -1.19988 3.04880 -1.06292 1.02720 3.12507 1.05313 -3.13994 -1.04207 3.09249 -1.10058 0.99729 3.08931 -0.05675 -0.01466 3.12247 -3.09604 0.07965 0.00751 -3.09998 0.00999 -3.14132 -3.12714 0.00475 0.00430 -3.13258 3.11121 -0.02566 0.00195 3.13382 -3.12991 0.00195 -0.00906 -3.14092 3.12781 -0.00405 0.00006 0.00002 -0.00005 0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00004 0.00011 -0.00003 0.00004 -0.00004 0.00001 -0.00008 -0.00012 0.00002 -0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 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-0.00053 -0.00113 -0.00119 -0.00130 -0.00136 -0.00123 -0.00128 0.00038 0.00038 0.00047 0.00043 0.00043 0.00051 0.00045 0.00045 0.00054 -0.00022 -0.00022 -0.00023 -0.00024 -0.00024 -0.00025 -0.00033 -0.00033 -0.00035 -0.00010 -0.00009 -0.00004 -0.00003 0.00012 0.00013 0.00006 0.00007 0.00004 0.00000 0.00003 -0.00001 -0.00008 -0.00008 -0.00009 -0.00009 -0.00006 0.00008 -0.00002 0.00013 0.00008 -0.00006 0.00008 -0.00006 0.00017 0.00003 -0.00021 0.00005 -0.00005 -0.00003 0.00004 0.00012 -0.00005 -0.00003 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00003 -0.00004 0.00005 0.00000 0.00006 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00003 0.00001 0.00001 -0.00004 0.00000 0.00001 -0.00006 -0.00007 0.00006 -0.00014 -0.00006 0.00010 0.00017 -0.00011 0.00000 0.00008 -0.00007 0.00006 -0.00012 0.00005 -0.00002 -0.00005 0.00013 -0.00004 -0.00002 0.00002 0.00000 0.00006 -0.00009 -0.00008 0.00014 -0.00002 -0.00014 0.00009 -0.00003 -0.00002 0.00005 0.00005 0.00002 0.00002 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1.92805 1.98768 1.92282 1.92920 1.92341 1.91523 1.90190 1.89715 1.89641 1.95433 1.90044 1.91755 1.92043 1.90609 1.86278 2.09198 2.11068 2.07989 1.93830 1.94087 1.94230 1.87742 1.88069 1.88145 2.10414 2.08841 2.09063 2.10027 2.07659 2.10581 2.09479 2.09249 2.09586 2.09893 2.09188 2.09236 2.08825 2.09711 2.09778 -0.10160 -2.15092 1.91411 0.46607 2.60270 -1.55719 -0.33308 1.69796 -2.38436 0.61919 -1.45012 2.72361 -1.04914 3.08893 1.07890 -3.05088 1.08719 -0.92284 1.11544 -1.02967 -3.03971 1.07743 -3.10240 -1.01475 3.07452 -1.10530 0.98234 -1.06840 1.03497 3.12261 -0.66140 1.42162 -2.68693 -2.74304 -0.66002 1.51462 1.35829 -2.84188 -0.66725 2.49504 -0.68498 -1.79194 1.31123 0.38276 -2.79725 3.04075 0.91317 -1.12116 -1.11696 3.03865 1.00432 0.92844 -1.19915 3.04971 -1.06303 1.02707 3.12496 1.05306 -3.14002 -1.04214 3.09230 -1.10077 0.99711 3.08922 -0.05680 -0.01463 3.12253 -3.09598 0.07970 0.00745 -3.10005 0.00999 -3.14139 -3.12716 0.00464 0.00436 -3.13254 3.11128 -0.02562 0.00194 3.13377 -3.12984 0.00198 -0.00908 -3.14091 3.12782 -0.00400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000011 0.005340 0.001214 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.638792e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 3 4 3 6 5 7 6 9 16 8 17 18 19 20 21 22 23 10 24 25 11 12 26 27 28 13 29 14 30 15 31 15 32 33 1.496 1.486 1.4925 1.4714 1.5399 1.5285 1.5501 1.5146 1.1094 1.5459 1.1076 1.108 1.1087 1.101 1.1025 1.1041 1.1023 1.5438 1.1065 1.1078 1.4163 1.4176 1.1066 1.1066 1.1054 1.4135 1.0975 1.4116 1.0953 1.4136 1.0957 1.4154 1.0959 1.0958 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 3 3 1 1 1 2 2 5 1 1 1 6 6 9 3 3 3 8 8 17 2 2 2 4 4 19 3 3 3 21 21 22 5 5 5 10 10 24 4 4 11 8 8 8 26 26 27 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 6 2 5 7 5 7 7 6 9 16 9 16 16 8 17 18 17 18 18 4 19 20 19 20 20 21 22 23 22 23 23 10 24 25 24 25 25 11 12 12 26 27 28 27 28 28 13 29 29 14 30 30 15 31 31 15 32 32 14 33 33 108.2762 106.3837 105.5478 108.202 110.2392 109.7294 107.2281 115.4474 101.8074 110.3692 109.3534 114.8783 109.641 110.4094 114.48 107.9634 107.7494 110.0354 109.3919 106.9303 103.0884 111.5922 107.4374 110.4708 113.8739 110.1716 110.5447 110.1882 109.7407 108.9724 108.698 108.6544 111.9719 108.8883 109.8672 110.0297 109.2083 106.7373 119.8673 120.9266 119.1703 111.0548 111.2025 111.2862 107.5703 107.7561 107.7985 120.5581 119.6604 119.781 120.3358 118.9854 120.6496 120.0226 119.8877 120.0873 120.2599 119.8567 119.8828 119.6476 120.1564 120.1937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 3 3 3 6 6 6 3 3 3 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 5 5 5 1 1 1 9 9 9 16 16 16 1 1 6 6 16 16 3 3 3 17 17 17 18 18 18 5 5 5 24 24 24 25 25 25 4 4 12 12 4 4 11 11 9 9 29 29 9 9 30 30 11 11 31 31 12 12 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 3 4 4 4 3 3 3 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 2 5 7 6 9 16 1 5 7 4 19 20 8 17 18 8 17 18 8 17 18 21 22 23 21 22 23 21 22 23 2 19 20 2 19 20 2 19 20 11 12 11 12 11 12 10 24 25 10 24 25 10 24 25 26 27 28 26 27 28 26 27 28 13 29 13 29 14 30 14 30 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 -5.8109 -123.2202 109.6718 26.6755 149.0919 -89.2616 -19.0717 97.3025 -136.6022 35.4457 -83.1203 156.0137 -60.0872 177.001 61.837 -174.7756 62.3126 -52.8514 63.9519 -58.9598 -174.1238 61.8995 -177.5882 -57.9827 176.3201 -63.1676 56.4379 -61.0666 59.4457 179.0511 -37.8587 81.4865 -153.9207 -157.1273 -37.7821 86.8107 77.868 -162.7868 -38.194 142.9143 -39.2801 -102.7066 75.099 21.8951 -160.2992 174.1716 52.2746 -64.294 -64.0431 174.0599 57.4913 53.1489 -68.7481 174.6832 -60.901 58.8541 179.0532 60.3397 -179.9052 -59.7061 177.1864 -63.0585 57.1407 177.0043 -3.2515 -0.8399 178.9043 -177.3902 4.5638 0.4305 -177.6155 0.5721 -179.9842 -179.1718 0.2719 0.2462 -179.4835 178.2594 -1.4703 0.1119 179.5546 -179.3307 0.112 -0.5191 -179.9616 179.2106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:10,7,8,15,13,14,11,12,5,6,9,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33OOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s3;s2s4;s3;s5;s4;s8;s9;s9;s11;s12;s13s14;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.297915 0.000000 1.452027 1.450388 0.000000 1.445030 2.380054 2.382843 0.000000 2.454728 2.425689 1.530846 3.258916 0.000000 2.367588 1.441773 2.366723 1.546300 3.210898 0.000000 2.389523 2.397812 1.515341 3.533656 2.593190 3.537687 0.000000 2.933802 3.791417 2.537261 4.017404 1.532019 4.444487 3.166917 0.000000 2.434389 3.522862 3.390541 1.509864 3.683601 2.555317 4.718299 4.180931 0.000000 4.338756 4.951569 3.894670 5.224633 2.531660 5.542465 4.574788 1.525261 5.068991 0.000000 3.738132 4.402928 4.605671 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13233 0.85936 0.93965 0.92004 0.96025 1.30932 1.17031 0.17180 0.46410 0.37490 1.13233 0.85935 0.94178 0.91011 1.00333 1.19186 1.24370 0.22044 0.35342 0.40915 1.17464 0.81374 0.77257 0.41174 0.82849 0.83912 0.77281 -0.05166 0.02415 0.01341 1.17439 0.81391 0.74366 0.59856 0.78790 0.89225 0.89696 0.06439 0.10159 0.14058 1.17427 0.81413 0.72754 0.61785 0.92622 0.86431 0.88633 0.24138 0.03824 0.15509 1.17439 0.81409 0.74988 0.61495 0.71200 0.96559 0.92733 0.06214 0.19853 0.14625 1.17418 0.81424 0.72753 0.69714 0.89315 0.93205 0.91915 0.17116 0.24576 0.21508 1.17426 0.81426 0.72302 0.61265 0.92257 0.85819 0.88540 0.17687 0.03829 0.13286 1.17437 0.81390 0.75988 0.37501 0.89976 0.91535 0.79035 -0.10440 -0.17116 0.16137 1.17422 0.81434 0.72534 0.68100 0.92323 0.89002 0.90836 0.23567 0.15824 0.20056 1.17434 0.81405 0.75008 0.53415 0.90198 0.93922 0.79542 0.06117 0.19658 0.22641 1.17435 0.81393 0.75345 0.53815 0.93303 0.91207 0.78431 0.15038 0.03783 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AuxInfo=1/0/N:10,7,8,15,13,14,11,12,5,6,9,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33OOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s3;s2s4;s3;s5;s4;s8;s9;s9;s11;s12;s13s14;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.379573 0.000000 1.495978 1.492480 0.000000 1.485957 2.366581 2.416661 0.000000 2.459332 2.479993 1.539873 3.515751 0.000000 2.356565 1.471401 2.373054 1.550067 3.241283 0.000000 2.481205 2.432112 1.528514 3.407914 2.594276 3.562271 0.000000 3.002570 3.885234 2.594951 4.364809 1.545881 4.518043 3.198254 0.000000 2.463478 3.731400 3.695482 1.514575 4.455748 2.583014 4.786721 5.062156 0.000000 4.368354 5.032240 3.953788 5.610717 2.561071 5.581218 4.645791 1.543840 6.110314 0.000000 3.697344 4.778169 4.920528 2.536984 5.826944 3.534679 5.840242 6.440434 1.416291 7.514881 0.000000 2.901100 4.359997 4.093190 2.551570 4.371603 3.310476 5.361180 4.732401 1.417615 5.490348 2.443911 0.000000 4.856717 6.054930 6.144900 3.840123 6.871271 4.741536 7.141877 7.353316 2.457490 8.270323 1.413452 2.825994 0.000000 4.276613 5.729344 5.501135 3.846653 5.686147 4.576487 6.751464 5.909670 2.454284 6.481312 2.820938 1.411572 2.445594 0.000000 5.092800 6.458074 6.390078 4.354508 6.815187 5.171389 7.536867 7.129916 2.840813 7.823103 2.448561 2.451417 1.413580 1.415385 0.000000 2.128738 2.758015 2.910386 1.109422 4.268162 2.188511 3.444804 5.089689 2.167184 6.454998 2.648574 3.443524 4.053707 4.609456 4.856952 0.000000 3.411325 2.719918 2.156420 4.340942 1.107642 3.775472 2.821024 2.188579 5.404785 2.844892 6.740428 5.388189 7.831056 6.699938 7.816795 4.994894 0.000000 2.686337 2.639740 2.153896 3.424358 1.108037 2.959098 3.512804 2.180585 4.098748 2.748531 5.486182 3.807935 6.404073 5.038816 6.220259 4.363871 1.780288 0.000000 2.788025 2.143552 2.837440 2.198616 3.183749 1.108676 4.250165 4.431831 2.709499 5.233870 3.774179 2.974822 4.748604 4.142395 4.902513 3.095689 3.739372 2.536770 0.000000 3.323910 2.085190 3.292474 2.235218 4.244237 1.100960 4.249386 5.580913 3.111167 6.637260 3.676489 4.032464 4.876242 5.150989 5.506630 2.462096 4.632805 3.968811 1.811930 0.000000 2.755020 3.404847 2.175947 3.958770 2.872573 4.391259 1.102528 2.899027 5.162014 4.364969 6.236051 5.588108 7.458317 6.920154 7.758124 4.023127 3.209919 3.879196 4.983981 5.176812 0.000000 3.441087 2.702279 2.172606 4.267350 2.855411 4.077282 1.104101 3.578184 5.695350 4.836496 6.761895 6.238133 8.081134 7.644710 8.469431 4.316319 2.633836 3.815351 4.710079 4.656756 1.796143 0.000000 2.711223 2.638594 2.165515 3.259197 3.529988 3.574154 1.102254 4.188455 4.681548 5.677253 5.516040 5.514835 6.877508 6.872435 7.467642 2.941989 3.811298 4.310165 4.471641 4.048547 1.791567 1.792356 0.000000 2.593153 4.134434 2.779776 3.977905 2.172892 4.474560 3.462378 1.106469 4.438426 2.185832 5.771804 4.024093 6.591101 5.123846 6.320551 4.710666 3.092013 2.560666 4.404071 5.563599 3.056140 4.121101 4.274801 0.000000 3.455936 4.262116 2.887689 4.892953 2.186536 5.119883 2.920273 1.107800 5.749856 2.176242 7.068993 5.590256 8.063859 6.799101 7.950193 5.429927 2.510272 3.097040 5.222868 6.127222 2.349410 3.185614 3.939587 1.776931 0.000000 4.477148 5.137147 4.242058 5.532564 2.833917 5.429904 5.222474 2.198992 5.817054 1.106609 7.209865 5.009156 7.834208 5.868312 7.254553 6.494288 3.241355 2.566316 4.882425 6.474598 5.079957 5.486241 6.190469 2.543381 3.104203 0.000000 5.015645 5.210270 4.292823 6.206875 2.820005 5.946112 4.863507 2.200865 6.859260 1.106616 8.274247 6.330072 9.100780 7.373901 8.707505 7.017591 2.655661 3.074931 5.604462 6.935374 4.682558 4.800754 5.947686 3.112327 2.551492 1.785647 0.000000 5.036844 5.988565 4.784213 6.359880 3.526592 6.513435 5.306348 2.200980 6.760209 1.105371 8.130131 6.064241 8.808897 6.942201 8.287306 7.163242 3.845790 3.780258 6.198660 7.591380 4.819420 5.546842 6.318118 2.542182 2.513997 1.786758 1.787247 0.000000 4.020774 4.826675 5.116144 2.738105 6.237963 3.682912 5.825823 6.951369 2.179135 8.148998 1.097457 3.438960 2.177884 3.918322 3.441395 2.404306 7.070539 6.022998 4.181121 3.581641 6.297137 6.714849 5.308392 6.350760 7.463386 7.945338 8.847004 8.794522 0.000000 2.593306 4.056070 3.580981 2.749462 3.531065 3.289146 4.923264 3.781751 2.171187 4.421197 3.431835 1.095269 3.920864 2.183681 3.447418 3.779279 4.559145 2.922315 2.814143 4.207501 5.083034 5.729593 5.288860 3.128977 4.720263 3.914013 5.268170 5.013395 4.337357 0.000000 5.807986 6.912467 7.082851 4.713109 7.898439 5.589184 7.992350 8.403354 3.447748 9.354575 2.177613 3.921709 1.095738 3.440364 2.179873 4.739938 8.838633 7.455428 5.671474 5.566441 8.325558 8.931734 7.620989 7.633436 9.075679 8.929563 10.182394 9.884019 2.504557 5.016488 0.000000 4.933877 6.403864 6.073060 4.725303 5.997967 5.342472 7.367772 6.051391 3.445567 6.374629 3.916829 2.175756 3.438874 1.095941 2.179469 5.572416 6.997088 5.277662 4.756007 5.993467 7.456837 8.224025 7.615895 5.267187 6.999700 5.646947 7.291020 6.742698 5.014168 2.515651 4.346641 0.000000 6.156948 7.532734 7.458296 5.450242 7.811125 6.229476 8.613003 8.053632 3.936609 8.643299 3.442409 3.444396 2.180665 2.182691 1.095799 5.932254 8.815596 7.172774 5.898814 6.527778 8.799259 9.549696 8.551599 7.215190 8.895544 8.011243 9.550968 9.046407 4.347093 4.354351 2.513382 2.512522 0.000000 1.0004614 0.3418935 0.2804014 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= 185 185 185 185 185 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7378 LenP2D= 24410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.04D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -655.432912581285 -655.534524771481 -0.101612190196 -655.725595530608 -0.191070759127 -655.729177568482 -0.003582037874 -655.734289313746 -0.005111745264 -655.734609583989 -0.000320270243 -655.734632815384 -0.000023231395 -655.734635668822 -0.000002853438 -655.734688611976 -0.000052943153 -655.734689230880 -0.000000618905 -655.734689113799 0.000000117081 -655.734689324254 -0.000000210455 -655.734689328114 -0.000000003860 -655.734689328317 -0.000000000203 -655.734689328384 -0.000000000067 -655.734689328377 0.000000000007 -655.734689328 16 6.531089421352e+02 -3.599383538441e+03 1.254717537806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.53113465e-01 1.29784794e-01 -1.64054407e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 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 1 1 -0.004150542 0.006067141 0.019288645 -0.016985275 -0.015556960 -0.009783237 -0.006158191 -0.000529240 -0.004769807 0.008713956 -0.002377904 0.009274552 -0.000681776 0.002502530 -0.001888146 0.002618580 -0.009450075 -0.010622248 -0.011153046 -0.001097299 0.007084247 0.001320626 0.000743692 0.005829837 -0.000756287 -0.007944601 0.002523181 -0.001061408 0.005016376 0.001270119 0.001409378 -0.003228880 -0.000840200 -0.010946021 0.004573860 0.005340192 0.009360486 -0.002782628 -0.004259784 -0.001471936 0.008650818 0.001077449 0.007311946 0.007946268 -0.001871338 0.003551583 -0.000300474 -0.008060169 -0.001845266 -0.000637955 0.001952597 0.001113137 -0.000019343 0.002338634 0.008894539 0.000790109 0.000910567 0.006739180 -0.000436578 -0.000293380 0.000153806 0.003356696 0.001325942 -0.004962745 0.002104551 -0.003102802 0.003032426 -0.001016483 -0.001322020 -0.010040432 0.000316468 -0.003588074 -0.000804886 -0.000215278 -0.000266076 0.005839105 0.000458364 -0.003358407 -0.005283774 -0.001120711 -0.004110156 -0.001200000 0.005554685 0.003526978 0.001303372 -0.006355164 -0.000976988 0.008862022 -0.002450725 -0.000770477 0.004589130 -0.001076001 -0.001878064 -0.001008349 0.004811714 0.000934594 0.003696663 0.003703025 -0.000916162 0.019288645 0.005545434 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -655.751103552829 -655.751250753060 -0.000147200231 -655.751250113840 0.000000639221 -655.751307310072 -0.000057196233 -655.751307253531 0.000000056541 -655.751307653192 -0.000000399661 -655.751307710618 -0.000000057426 -655.751307712857 -0.000000002238 -655.751307713453 -0.000000000596 -655.751307713482 -0.000000000028 -655.751307713501 -0.000000000019 -655.751307714 11 6.523708095532e+02 -3.523426576700e+03 1.217224584132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 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 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 -18.766749 -18.764390 -9.997967 -9.960294 -9.949096 -9.918803 -9.910117 -9.909785 -9.909095 -9.908750 -9.906036 -9.891319 -9.888660 -9.883364 -9.880386 -0.977837 -0.891965 -0.781717 -0.737459 -0.701984 -0.677852 -0.674859 -0.634517 -0.616660 -0.577580 -0.550202 -0.537073 -0.525211 -0.498910 -0.467490 -0.454509 -0.431269 -0.418208 -0.408071 -0.403725 -0.398604 -0.380031 -0.375677 -0.368350 -0.365168 -0.349031 -0.339745 -0.335042 -0.329819 -0.321182 -0.314477 -0.307858 -0.302023 -0.292144 -0.289757 -0.278971 -0.269917 -0.231035 -0.228364 -0.211310 -0.205486 -0.044471 -0.040354 0.053571 0.057878 0.084132 0.090385 0.093773 0.097923 0.106422 0.108396 0.115377 0.127526 0.130732 0.132490 0.135804 0.144164 0.146566 0.153996 0.161402 0.172209 0.174928 0.178053 0.183180 0.189392 0.191716 0.205448 0.208134 0.215827 0.225241 0.226338 0.233381 0.241463 0.252338 0.257878 0.271715 0.275337 0.279357 0.285618 0.286425 0.289631 0.301901 0.314706 0.321039 0.330682 0.341252 0.347317 0.352186 0.360543 0.366029 0.368857 0.377495 0.397429 0.398040 0.402722 0.408698 0.414437 0.421127 0.432536 0.445377 0.448587 0.459651 0.461386 0.485961 0.489437 0.498936 0.503756 0.527551 0.567427 0.586972 0.605875 0.614004 0.626315 0.642873 0.663870 0.682299 0.726349 0.729005 0.775510 0.834467 0.855196 0.882043 0.894211 0.905777 0.911998 0.924302 0.939757 0.947879 0.960374 0.992642 1.008326 1.028208 1.039624 1.047868 1.056342 1.075632 1.085081 1.096377 1.105131 1.115742 1.132340 1.137407 1.151178 1.167117 1.180970 1.213590 1.231463 1.255001 1.280447 1.316297 1.333160 1.375289 1.454030 1.484939 1.731326 1.834960 22.312814 22.460198 22.514777 22.552265 22.558364 22.582226 22.615487 22.639637 22.649393 22.661626 22.684027 22.689336 22.776834 41.550190 41.590826 29.117085 29.116911 15.961540 15.958049 15.957529 15.954662 15.954984 15.955746 15.956091 15.956094 15.954540 15.956254 15.958685 15.954827 15.957698 2.237675 2.757300 1.503585 1.477361 1.502311 1.575444 1.574368 1.649233 1.404581 1.613257 1.436180 1.492418 1.504362 1.605336 1.032355 1.300242 1.272869 1.320993 1.236465 1.226614 1.256028 1.262780 1.191484 1.249067 1.228655 1.173472 1.275323 1.287240 1.196216 1.190162 1.382373 1.390261 1.396982 1.409575 1.382690 1.498487 2.104300 1.453364 1.226278 2.024784 2.212240 1.491165 1.382029 1.914648 2.026093 1.202469 1.318598 1.316480 1.374421 1.514696 1.351922 1.631947 1.287808 1.226607 1.125787 1.254903 1.213989 1.254112 1.314443 1.414716 1.187132 1.138382 1.211911 1.127725 1.411326 1.261596 1.215466 1.438670 1.360330 1.127741 1.623978 1.392250 1.267736 1.557275 1.265785 1.423672 1.522299 1.580738 1.402754 1.400242 1.390888 1.609269 1.462588 1.516287 1.479270 1.426896 1.929015 2.161563 1.744442 1.759571 1.594968 1.784960 2.026185 1.724271 2.180690 1.979366 1.641790 1.995297 2.094961 1.944349 2.142268 2.126567 2.332732 2.104401 1.819550 2.034218 2.045584 1.807852 1.972339 1.943617 1.949355 2.330561 2.907650 1.987682 1.788215 2.229761 2.383702 2.813430 2.529243 2.720325 2.703505 3.066304 2.908661 2.924206 2.955645 2.907113 2.850717 2.969727 2.824290 3.009520 2.825575 2.952495 2.966029 2.743689 2.874460 2.756856 2.579253 2.825558 2.775067 2.742815 2.683969 2.723004 2.708908 2.712173 2.628242 2.840748 2.638926 2.788222 2.729223 2.886900 2.729132 3.113475 2.911109 2.926213 5.191441 5.404744 57.409383 57.411880 57.414715 57.406342 57.403189 57.402920 57.390951 57.385886 57.390550 57.387683 57.392611 57.391977 57.381758 105.842326 105.845258 6.523708095532D+02 PT4432.300S Sun Feb 4 16:46:41 2018 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 O O 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 H H -0.302056 -0.265457 0.401000 -0.214192 -0.445360 -0.365154 -0.789429 -0.338375 0.385577 -0.710973 -0.393391 -0.330587 -0.232847 -0.247880 -0.244325 0.245126 0.229511 0.220281 0.221993 0.222438 0.240943 0.224817 0.246474 0.204865 0.217126 0.218473 0.215415 0.219898 0.234878 0.235831 0.229711 0.233401 0.232269 0.00000 -9.91880 -9.91012 -9.90978 -9.90909 -9.90875 -9.90604 -9.89132 -9.88866 -9.88336 -9.88039 -0.97784 -0.89197 -0.78172 -0.73746 -0.70198 -0.67785 -0.67486 -0.63452 -0.61666 -0.57758 -0.55020 -0.53707 -0.52521 -0.49891 -0.46749 -0.45451 -0.43127 -0.41821 -0.40807 -0.40372 -0.39860 -0.38003 -0.37568 -0.36835 -0.36517 -0.34903 -0.33975 -0.33504 -0.32982 -0.32118 -0.31448 -0.30786 -0.30202 -0.29214 -0.28976 -0.27897 -0.26992 -0.23103 -0.22836 -0.21131 -0.20549 -0.04447 -0.04035 0.05357 0.05788 0.08413 0.09038 0.09377 0.09792 0.10642 0.10840 0.11538 0.12753 0.13073 0.13249 0.13580 0.14416 0.14657 0.15400 0.16140 0.17221 0.17493 0.17805 0.18318 0.18939 0.19172 0.20545 0.20813 0.21583 0.22524 0.22634 0.23338 0.24146 0.25234 0.25788 0.27171 0.27534 0.27936 0.28562 0.28642 0.28963 0.30190 0.31471 0.32104 0.33068 0.34125 0.34732 0.35219 0.36054 0.36603 0.36886 0.37749 0.39743 0.39804 0.40272 0.40870 0.41444 0.42113 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0.55829 0.91385 0.92538 0.77314 0.06723 0.21928 0.25107 1.17439 0.81400 0.75249 0.55859 0.94245 0.90857 0.76037 0.15951 0.06635 0.24126 1.17442 0.81415 0.75560 0.51958 0.93034 0.90842 0.76472 0.12437 -0.00440 0.23545 1.17442 0.81414 0.75563 0.52182 0.91059 0.93057 0.76221 -0.04574 0.16076 0.23903 1.17443 0.81417 0.75587 0.53217 0.92814 0.90973 0.76287 0.09518 0.03964 0.22785 0.51713 0.26039 0.51135 0.27911 0.51275 0.28912 0.51407 0.27337 0.51419 0.25102 0.50884 0.26235 0.50775 0.27075 0.50892 0.25740 0.51174 0.25606 0.51527 0.28489 0.51096 0.28006 0.51094 0.27851 0.51110 0.27029 0.51589 0.25238 0.51309 0.23440 0.51606 0.25708 0.51599 0.25839 0.51581 0.25513 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 O O 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 H H -0.313058 -0.271675 0.358552 -0.204651 -0.378358 -0.361783 -0.737292 -0.367410 0.485180 -0.694845 -0.448022 -0.377977 -0.222646 -0.223421 -0.240054 0.222482 0.209544 0.198125 0.212556 0.234790 0.228816 0.221499 0.233682 0.232197 0.199844 0.208984 0.210544 0.218611 0.231731 0.252515 0.226865 0.225613 0.229061 0.00000 3.38845827e-01 8.40020646e-02 -1.31963633e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8613 0.2135 -0.3354 0.9486 -82.0241 -86.7411 -95.1102 -3.0596 -1.6276 -3.9107 5.9344 1.2173 -7.1517 -3.0596 -1.6276 -3.9107 58.8270 -2.1895 -7.2150 34.8249 2.9351 13.1340 5.6235 -4.9751 3.9036 1.0146 -3623.1868 -1227.2449 -364.9670 48.3774 -15.5435 9.4335 2.4400 -60.9642 19.6156 -836.8046 -754.6150 -271.0589 -16.5873 -39.0932 -16.0010 0 -655.7513077 5.009E-9 2.29E-5 4.4120663,0.9050498,-5.3171161,-2.274749,-1.2100563,-2.9075334 C01[X(C13H18O2)] 0.3388458 0.0840021 -0.1319636 @ 0.000025534 0.000066270 0.000016188 -0.000019147 0.000007348 0.000077348 -0.000032484 -0.000090038 -0.000099683 0.000011108 0.000001884 0.000041755 0.000015813 -0.000003597 0.000046922 0.000035481 -0.000002851 -0.000030052 -0.000015514 0.000009327 -0.000024300 -0.000028507 0.000005956 -0.000039615 -0.000036055 0.000026323 -0.000015010 0.000003136 -0.000017442 0.000012635 0.000044197 -0.000006065 -0.000006227 -0.000008476 0.000007608 0.000009115 -0.000011051 -0.000013877 -0.000009761 0.000032109 0.000005664 0.000001878 -0.000017184 0.000018559 -0.000008474 -0.000010688 -0.000004290 -0.000014501 -0.000008377 0.000005687 0.000000673 -0.000002159 0.000000427 0.000008269 0.000014138 -0.000007851 0.000007073 -0.000015638 0.000008090 -0.000015925 0.000013234 -0.000001512 0.000007312 -0.000001990 0.000004092 0.000021015 0.000008422 -0.000008082 -0.000009379 -0.000000056 -0.000008905 0.000014783 0.000013269 -0.000005702 0.000019235 -0.000009705 -0.000003849 0.000005321 -0.000006303 0.000000587 0.000001808 0.000000883 -0.000005805 0.000005086 -0.000003721 0.000005219 -0.000007208 0.000005671 -0.000014957 -0.000003106 0.000007920 0.000013484 -0.000005233 -0.000005254 0.000003211 -0.000002970 0.000001394 0.000005088 -0.000004969 188.13789999999995 AuxInfo=1/0/N:10,7,8,15,13,14,11,12,5,6,9,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33OOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s3;s2s4;s3;s5;s4;s8;s9;s9;s11;s12;s13s14;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000239571 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:10,7,8,15,13,14,11,12,5,6,9,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33OOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s3;s2s4;s3;s5;s4;s8;s9;s9;s11;s12;s13s14;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19968.inp" -scrdir="/scratch/" chk=000239571-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 000239571 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 16 16 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 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 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 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 (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| 0.000275 0.000047 0.097816 0.030067 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.346593e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 998.0798696439 186 432 186 56 56 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 33 33 33 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 0 188.13789999999995 AuxInfo=1/0/N:10,7,8,15,13,14,11,12,5,6,9,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33OOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s3;s2s4;s3;s5;s4;s8;s9;s9;s11;s12;s13s14;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.379573 0.000000 1.495979 1.492479 0.000000 1.485957 2.366581 2.416662 0.000000 2.459332 2.479993 1.539873 3.515751 0.000000 2.356565 1.471401 2.373054 1.550067 3.241283 0.000000 2.481204 2.432112 1.528513 3.407914 2.594276 3.562271 0.000000 3.002571 3.885233 2.594951 4.364810 1.545881 4.518043 3.198254 0.000000 2.463478 3.731401 3.695483 1.514576 4.455748 2.583014 4.786721 5.062156 0.000000 4.368353 5.032239 3.953788 5.610717 2.561070 5.581217 4.645790 1.543840 6.110314 0.000000 3.697344 4.778169 4.920528 2.536984 5.826944 3.534679 5.840241 6.440434 1.416290 7.514880 0.000000 2.901100 4.359997 4.093190 2.551570 4.371603 3.310475 5.361180 4.732401 1.417615 5.490347 2.443911 0.000000 4.856717 6.054930 6.144900 3.840123 6.871272 4.741536 7.141877 7.353317 2.457490 8.270322 1.413452 2.825994 0.000000 4.276613 5.729344 5.501135 3.846653 5.686147 4.576487 6.751463 5.909670 2.454284 6.481311 2.820939 1.411572 2.445595 0.000000 5.092800 6.458075 6.390079 4.354508 6.815188 5.171389 7.536867 7.129917 2.840813 7.823103 2.448561 2.451418 1.413580 1.415386 0.000000 2.128738 2.758016 2.910387 1.109422 4.268163 2.188511 3.444804 5.089690 2.167185 6.454998 2.648573 3.443524 4.053707 4.609457 4.856952 0.000000 3.411325 2.719917 2.156420 4.340942 1.107642 3.775472 2.821024 2.188578 5.404785 2.844891 6.740427 5.388188 7.831056 6.699937 7.816795 4.994895 0.000000 2.686336 2.639739 2.153895 3.424357 1.108037 2.959098 3.512803 2.180585 4.098748 2.748531 5.486182 3.807935 6.404073 5.038816 6.220259 4.363871 1.780288 0.000000 2.788024 2.143553 2.837440 2.198615 3.183749 1.108676 4.250164 4.431831 2.709499 5.233869 3.774178 2.974821 4.748604 4.142395 4.902513 3.095688 3.739373 2.536770 0.000000 3.323909 2.085190 3.292473 2.235217 4.244237 1.100959 4.249386 5.580912 3.111166 6.637259 3.676489 4.032463 4.876242 5.150989 5.506630 2.462095 4.632805 3.968811 1.811930 0.000000 2.755021 3.404846 2.175947 3.958771 2.872573 4.391260 1.102528 2.899027 5.162015 4.364969 6.236051 5.588108 7.458318 6.920155 7.758125 4.023128 3.209919 3.879195 4.983981 5.176812 0.000000 3.441088 2.702278 2.172606 4.267351 2.855411 4.077282 1.104101 3.578183 5.695350 4.836495 6.761895 6.238133 8.081134 7.644710 8.469431 4.316320 2.633836 3.815351 4.710079 4.656757 1.796142 0.000000 2.711223 2.638594 2.165516 3.259197 3.529988 3.574154 1.102255 4.188455 4.681549 5.677253 5.516040 5.514835 6.877508 6.872435 7.467643 2.941990 3.811298 4.310165 4.471641 4.048547 1.791567 1.792356 0.000000 2.593154 4.134434 2.779777 3.977906 2.172893 4.474561 3.462378 1.106468 4.438427 2.185831 5.771805 4.024093 6.591102 5.123846 6.320552 4.710667 3.092012 2.560665 4.404071 5.563600 3.056140 4.121102 4.274802 0.000000 3.455936 4.262116 2.887689 4.892954 2.186537 5.119884 2.920273 1.107800 5.749857 2.176242 7.068993 5.590257 8.063859 6.799102 7.950194 5.429928 2.510272 3.097040 5.222868 6.127222 2.349410 3.185614 3.939587 1.776931 0.000000 4.477148 5.137146 4.242058 5.532564 2.833917 5.429904 5.222473 2.198992 5.817055 1.106609 7.209865 5.009156 7.834208 5.868312 7.254553 6.494288 3.241355 2.566316 4.882425 6.474598 5.079957 5.486241 6.190470 2.543381 3.104203 0.000000 5.015645 5.210270 4.292823 6.206875 2.820005 5.946113 4.863507 2.200865 6.859260 1.106617 8.274247 6.330072 9.100780 7.373901 8.707505 7.017592 2.655661 3.074931 5.604462 6.935374 4.682558 4.800754 5.947687 3.112327 2.551493 1.785646 0.000000 5.036845 5.988565 4.784213 6.359880 3.526592 6.513435 5.306348 2.200980 6.760210 1.105372 8.130131 6.064241 8.808898 6.942201 8.287307 7.163243 3.845790 3.780258 6.198660 7.591380 4.819420 5.546842 6.318119 2.542182 2.513998 1.786758 1.787247 0.000000 4.020774 4.826676 5.116144 2.738104 6.237963 3.682912 5.825823 6.951369 2.179134 8.148998 1.097457 3.438960 2.177885 3.918323 3.441395 2.404305 7.070539 6.022998 4.181121 3.581641 6.297137 6.714849 5.308392 6.350760 7.463387 7.945337 8.847004 8.794523 0.000000 2.593306 4.056070 3.580981 2.749462 3.531065 3.289147 4.923264 3.781751 2.171187 4.421197 3.431835 1.095269 3.920864 2.183680 3.447419 3.779279 4.559145 2.922315 2.814142 4.207500 5.083034 5.729593 5.288860 3.128977 4.720263 3.914013 5.268169 5.013395 4.337357 0.000000 5.807986 6.912468 7.082852 4.713109 7.898439 5.589185 7.992350 8.403354 3.447748 9.354575 2.177614 3.921709 1.095738 3.440365 2.179873 4.739938 8.838633 7.455428 5.671474 5.566442 8.325559 8.931734 7.620990 7.633436 9.075680 8.929563 10.182394 9.884019 2.504558 5.016488 0.000000 4.933876 6.403864 6.073060 4.725302 5.997967 5.342471 7.367771 6.051390 3.445566 6.374628 3.916828 2.175756 3.438873 1.095940 2.179469 5.572416 6.997088 5.277662 4.756006 5.993467 7.456837 8.224024 7.615895 5.267187 6.999700 5.646947 7.291020 6.742698 5.014168 2.515650 4.346640 0.000000 6.156948 7.532734 7.458297 5.450242 7.811125 6.229476 8.613003 8.053632 3.936609 8.643299 3.442409 3.444396 2.180665 2.182691 1.095799 5.932254 8.815596 7.172774 5.898814 6.527778 8.799260 9.549697 8.551599 7.215190 8.895545 8.011243 9.550968 9.046407 4.347094 4.354351 2.513382 2.512522 0.000000 C13H18O2 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 0 188.13789999999995 AuxInfo=1/0/N:10,7,8,15,13,14,11,12,5,6,9,4,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:33OOCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s3;s2s4;s3;s5;s4;s8;s9;s9;s11;s12;s13s14;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0004615 0.3418935 0.2804013 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= 8001 NPrTT= 40272 LenC2= 7378 LenP2D= 24410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.04D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -655.461955526795 -655.555088480441 -0.093132953646 -655.739541868971 -0.184453388530 -655.745738055066 -0.006196186095 -655.750952760223 -0.005214705157 -655.751212280520 -0.000259520296 -655.751232267193 -0.000019986674 -655.751236080563 -0.000003813369 -655.751308363071 -0.000072282508 -655.751308530948 -0.000000167877 -655.751308570823 -0.000000039874 -655.751308658322 -0.000000087499 -655.751308660575 -0.000000002253 -655.751308660757 -0.000000000182 -655.751308660795 -0.000000000038 -655.751308661 15 6.523707773867e+02 -3.523426460373e+03 1.217224504681e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511313. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.28D-15 1.00D-09 XBig12= 2.44D+02 6.94D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.28D-15 1.00D-09 XBig12= 5.22D+01 1.55D+00. 99 vectors produced by pass 2 Test12= 7.28D-15 1.00D-09 XBig12= 2.10D-01 4.85D-02. 99 vectors produced by pass 3 Test12= 7.28D-15 1.00D-09 XBig12= 3.47D-05 7.18D-04. 50 vectors produced by pass 4 Test12= 7.28D-15 1.00D-09 XBig12= 1.00D-08 9.61D-06. 3 vectors produced by pass 5 Test12= 7.28D-15 1.00D-09 XBig12= 9.47D-13 6.71D-08. 2 vectors produced by pass 6 Test12= 7.28D-15 1.00D-09 XBig12= 4.98D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 451 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.481 -3.688 146.244 0.559 6.266 96.011 293.777 -7.899 264.321 6.991 14.082 159.126 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1886.700S Sun Feb 4 16:54:51 2018 -18.76675 -18.76439 -9.99796 -9.96030 -9.94910 -9.91881 -9.91012 -9.90979 -9.90910 -9.90875 -9.90604 -9.89132 -9.88866 -9.88336 -9.88039 -0.97784 -0.89196 -0.78172 -0.73746 -0.70198 -0.67785 -0.67486 -0.63452 -0.61666 -0.57758 -0.55020 -0.53707 -0.52521 -0.49891 -0.46749 -0.45451 -0.43127 -0.41821 -0.40807 -0.40372 -0.39860 -0.38003 -0.37568 -0.36835 -0.36517 -0.34903 -0.33974 -0.33504 -0.32982 -0.32118 -0.31448 -0.30786 -0.30202 -0.29214 -0.28976 -0.27897 -0.26992 -0.23103 -0.22836 -0.21131 -0.20549 -0.04447 -0.04035 0.05357 0.05788 0.08413 0.09038 0.09377 0.09792 0.10642 0.10840 0.11537 0.12753 0.13073 0.13249 0.13580 0.14417 0.14656 0.15400 0.16140 0.17221 0.17493 0.17805 0.18318 0.18939 0.19172 0.20545 0.20813 0.21583 0.22524 0.22633 0.23338 0.24146 0.25233 0.25787 0.27171 0.27533 0.27934 0.28560 0.28642 0.28963 0.30190 0.31471 0.32104 0.33069 0.34127 0.34732 0.35218 0.36054 0.36603 0.36884 0.37749 0.39741 0.39804 0.40272 0.40867 0.41443 0.42112 0.43253 0.44538 0.44858 0.45965 0.46138 0.48596 0.48943 0.49894 0.50375 0.52755 0.56740 0.58697 0.60588 0.61401 0.62631 0.64287 0.66391 0.68230 0.72635 0.72901 0.77551 0.83447 0.85520 0.88204 0.89421 0.90577 0.91200 0.92430 0.93976 0.94788 0.96038 0.99264 1.00833 1.02821 1.03961 1.04787 1.05634 1.07563 1.08508 1.09636 1.10513 1.11574 1.13233 1.13741 1.15118 1.16712 1.18097 1.21359 1.23146 1.25500 1.28045 1.31629 1.33316 1.37529 1.45403 1.48493 1.73133 1.83497 22.31281 22.46020 22.51477 22.55226 22.55836 22.58223 22.61548 22.63964 22.64939 22.66162 22.68402 22.68934 22.77683 41.55019 41.59083 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 O O 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 H H -0.313074 -0.271691 0.358694 -0.204736 -0.378517 -0.361805 -0.737255 -0.367390 0.485163 -0.694834 -0.447987 -0.377960 -0.222662 -0.223413 -0.240047 0.222514 0.209554 0.198132 0.212562 0.234805 0.228816 0.221497 0.233687 0.232199 0.199842 0.208980 0.210540 0.218615 0.231725 0.252511 0.226868 0.225613 0.229054 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C C C C C C C C C -0.313074 -0.271691 0.358694 0.017777 0.029168 0.085562 -0.053255 0.064651 0.485163 -0.056699 -0.216262 -0.125449 0.004207 0.002200 -0.010993 0.00000 -3.35005929e-01 8.88459291e-02 1.38700140e-01 1.84481413e+02 -3.68813823e+00 1.46244107e+02 5.59408456e-01 6.26604820e+00 9.60112337e+01 -3.8659 -0.7587 -0.0008 -0.0005 -0.0003 12.7386 24.0083 24.8037 76.8005 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1516 24.0150 76.7403 87.2933 95.3280 119.5796 161.3321 194.6073 225.8080 231.6526 268.8418 284.9854 307.8991 339.5509 368.1703 403.4486 425.5661 489.0598 521.0222 567.8237 613.3357 631.2668 640.6560 703.3696 739.8783 744.4676 764.6576 791.9641 823.1872 854.0327 861.3645 889.9231 907.6484 921.3078 939.7728 976.4471 978.8083 983.6086 990.3120 996.1156 1025.6271 1028.5094 1046.9429 1057.6181 1083.4905 1089.2389 1126.9697 1167.5695 1172.0258 1183.5774 1188.9782 1213.4407 1220.7240 1260.3269 1270.8739 1285.4806 1290.7075 1306.6569 1317.9135 1349.5936 1352.5442 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