Gaussian 09 GINC-KIMIK2026 CBGUSER 000234359 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.13509999999997 0 1 AuxInfo=1/0/N:13,5,6,7,8,12,10,11,9,4,2,3,1/E:(2,3,4,5)(11,12)/CRV:8.2,9.2/rA:36NCCCCCCCC2CC2CCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s4;;s9s10;s10;s12;s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26942.inp" -scrdir="/scratch/" chk=000234359.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 000234359 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 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 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 10 12 12 12 13 13 13 2 3 4 5 6 14 7 8 15 9 16 17 18 19 20 21 22 23 24 25 26 27 28 29 11 11 12 30 31 13 32 33 34 35 36 1.5167 1.5057 1.502 1.5395 1.5361 1.1228 1.5372 1.5349 1.1294 1.4459 1.1235 1.1193 1.093 1.0978 1.0983 1.0937 1.0962 1.098 1.0948 1.0964 1.0933 1.0985 1.0929 1.0951 1.2072 1.4411 1.541 1.1139 1.1142 1.5252 1.1081 1.1082 1.0964 1.096 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 5 5 6 1 1 1 7 7 8 1 1 1 9 9 16 2 2 2 18 18 19 2 2 2 21 21 22 3 3 3 24 24 25 3 3 3 27 27 28 11 11 11 12 12 30 10 10 10 13 13 32 12 12 12 34 34 35 1 1 1 2 2 2 2 2 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 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 3 4 4 5 6 14 6 14 14 7 8 15 8 15 15 9 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 34 35 36 35 36 36 110.812 111.5339 114.9284 107.8624 112.4863 110.515 108.8264 108.9488 108.1396 114.7478 109.4977 106.6442 111.326 107.4781 106.7118 114.1473 106.748 112.3257 107.0975 109.0665 107.0592 111.3793 110.7595 111.6135 108.141 107.9693 106.7868 112.5912 110.6494 111.2483 106.9402 108.1758 106.9764 110.7139 111.7765 111.862 106.8364 107.6916 107.7253 110.582 110.9671 112.4548 108.1885 106.7228 107.7253 111.4509 109.9913 109.8817 109.8992 109.8555 105.598 111.5353 109.5969 109.5496 110.1577 110.1527 105.6802 111.0357 111.7376 111.7603 107.2949 107.3136 107.4585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 A66 A67 4 9 4 9 9 11 9 11 11 10 11 10 8 28 8 28 -1 -1 -2 -2 183.1417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.52 179.7059 179.9593 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 3 3 3 4 4 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 6 6 6 14 14 14 1 1 1 5 5 5 14 14 14 1 1 1 8 8 8 15 15 15 1 1 1 7 7 7 15 15 15 1 1 1 16 16 16 17 17 17 11 11 11 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 6 14 5 6 14 7 8 15 7 8 15 9 16 17 9 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 34 35 36 34 35 36 34 35 36 -67.8036 172.1739 51.1995 162.7966 42.7741 -78.2003 -85.2107 148.7722 33.6696 42.3558 -83.6613 161.2361 179.5911 -62.2853 54.764 52.3906 170.5141 -72.4366 -178.637 -58.241 60.6015 -56.3324 64.0636 -177.094 61.3669 -178.2371 -59.3946 -72.5121 167.8802 49.1085 168.0249 48.4172 -70.3546 49.814 -69.7937 171.4345 174.2338 -66.7851 54.1151 -60.7016 58.2795 179.1796 55.822 174.8031 -64.2967 -33.9591 -154.0234 85.2352 -161.9087 78.027 -42.7144 81.1002 -38.964 -159.7054 38.5943 -84.0901 160.3378 -79.4448 157.8709 42.2988 166.0064 43.322 -72.2501 -179.7187 -57.4601 58.0618 -57.5187 64.7399 -179.7382 58.2507 -179.4907 -63.9688 -179.9461 -60.1949 60.2636 58.1185 177.8698 -61.6717 -58.0745 61.6767 -177.8648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 216 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= 7750 NPrTT= 38017 LenC2= 7146 LenP2D= 23394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.03D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00157 0.00200 0.00230 0.00275 0.00320 0.00398 0.00433 0.00644 0.00997 0.01959 0.02587 0.02931 0.03338 0.03568 0.03685 0.04071 0.04318 0.04475 0.04792 0.05027 0.05178 0.05256 0.05339 0.05367 0.05397 0.05511 0.05536 0.05540 0.05580 0.05617 0.05642 0.05729 0.05834 0.05999 0.06939 0.08201 0.08355 0.09813 0.11570 0.12113 0.12742 0.13820 0.15331 0.15680 0.15777 0.15963 0.15999 0.16000 0.16001 0.16004 0.16014 0.16022 0.16052 0.16055 0.16093 0.16148 0.16552 0.16912 0.18609 0.18976 0.19159 0.21867 0.22723 0.24146 0.26204 0.28238 0.28528 0.28802 0.28983 0.29832 0.30000 0.30500 0.31093 0.31361 0.31588 0.31790 0.32184 0.32194 0.32789 0.32806 0.33187 0.33741 0.33895 0.33938 0.33975 0.34080 0.34101 0.34127 0.34135 0.34235 0.34333 0.34401 0.34454 0.34464 0.34676 0.35676 0.38147 0.39033 0.41369 0.46005 0.99518 RFO step: Lambda=-5.02671993D-09. 1 2 0.00109894 0.00000060 0.00000044 0.00000005 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 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 A64 A65 A66 A67 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 2.84834 2.85187 2.81715 2.92814 2.92118 2.11890 2.93693 2.92138 2.09141 2.79260 2.08516 2.11747 2.09101 2.08790 2.08599 2.08637 2.08812 2.09041 2.08940 2.08737 2.09160 2.08630 2.09282 2.08253 2.33381 2.78745 2.94036 2.09643 2.09650 2.91542 2.09145 2.09057 2.08820 2.09111 2.09110 1.94974 1.99648 2.00746 1.91059 1.98637 1.91687 1.89012 1.88995 1.86728 1.99850 1.94859 1.83770 1.95059 1.85530 1.86147 2.01443 1.87698 1.96643 1.86736 1.87657 1.85306 1.92895 1.91033 1.96226 1.90070 1.88057 1.87941 1.97588 1.89786 1.93560 1.87196 1.90088 1.87815 1.91413 1.94786 1.94620 1.87941 1.87934 1.89440 1.91671 1.92816 1.93841 1.89929 1.88506 1.89521 1.97576 1.91627 1.91237 1.90151 1.90078 1.85304 1.95358 1.90123 1.90041 1.92227 1.92405 1.85970 1.93972 1.94023 1.94069 1.88024 1.88027 1.87993 3.22340 3.10804 3.15994 3.11486 -1.28377 2.88185 0.78909 2.68036 0.56279 -1.52997 -1.66157 2.38305 0.36977 0.65202 -1.58656 2.68336 -2.96758 -0.88519 1.15081 1.02417 3.10656 -1.14063 3.03436 -1.15552 0.93229 -1.07409 1.01921 3.10701 0.94489 3.03820 -1.15718 -1.17070 3.03385 0.97202 2.98356 0.90493 -1.15690 0.94986 -1.12877 3.09258 2.99387 -1.20814 0.91383 -1.05176 1.02942 -3.13180 0.97269 3.05387 -1.10735 -0.92621 -3.02133 1.15772 3.09312 0.99799 -1.10615 1.07243 -1.02270 -3.12684 0.62891 -1.50460 2.74884 -1.46488 2.68480 0.65506 2.85398 0.72048 -1.30927 -3.13584 -1.00588 1.01571 -0.99850 1.13147 -3.13013 1.01553 -3.13769 -1.11611 3.14097 -1.04803 1.04642 1.02309 3.11728 -1.07145 -1.02416 1.07003 -3.11870 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00011 -0.00011 -0.00026 -0.00029 -0.00028 -0.00037 -0.00041 -0.00039 -0.00031 -0.00035 -0.00033 -0.00040 -0.00041 -0.00040 -0.00031 -0.00033 -0.00031 -0.00036 -0.00038 -0.00037 -0.00004 -0.00001 0.00003 -0.00014 -0.00011 -0.00007 -0.00005 -0.00002 0.00002 -0.00024 -0.00028 -0.00028 -0.00026 -0.00030 -0.00030 -0.00026 -0.00031 -0.00031 -0.00156 -0.00160 -0.00153 -0.00157 -0.00161 -0.00154 -0.00160 -0.00164 -0.00157 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 2.84842 2.85198 2.81725 2.92812 2.92118 2.11891 2.93692 2.92133 2.09141 2.79255 2.08516 2.11748 2.09100 2.08790 2.08597 2.08636 2.08812 2.09042 2.08940 2.08736 2.09160 2.08630 2.09281 2.08253 2.33379 2.78743 2.94034 2.09644 2.09650 2.91541 2.09145 2.09057 2.08820 2.09111 2.09110 1.94970 1.99625 2.00733 1.91058 1.98631 1.91690 1.89007 1.88999 1.86733 1.99856 1.94843 1.83771 1.95067 1.85523 1.86155 2.01445 1.87696 1.96638 1.86736 1.87659 1.85309 1.92895 1.91033 1.96229 1.90067 1.88057 1.87940 1.97591 1.89790 1.93555 1.87193 1.90088 1.87815 1.91409 1.94795 1.94619 1.87942 1.87931 1.89440 1.91670 1.92823 1.93835 1.89929 1.88506 1.89520 1.97579 1.91627 1.91235 1.90151 1.90078 1.85304 1.95356 1.90125 1.90043 1.92227 1.92404 1.85969 1.93972 1.94022 1.94070 1.88024 1.88028 1.87992 3.22342 3.10807 3.15991 3.11498 -1.28354 2.88219 0.78939 2.68105 0.56359 -1.52921 -1.66123 2.38335 0.37006 0.65184 -1.58676 2.68314 -2.96813 -0.88573 1.15026 1.02406 3.10645 -1.14074 3.03411 -1.15581 0.93201 -1.07447 1.01880 3.10662 0.94458 3.03785 -1.15752 -1.17110 3.03344 0.97162 2.98325 0.90460 -1.15721 0.94950 -1.12915 3.09222 2.99382 -1.20816 0.91385 -1.05189 1.02931 -3.13186 0.97264 3.05385 -1.10733 -0.92644 -3.02161 1.15744 3.09285 0.99769 -1.10645 1.07216 -1.02300 -3.12714 0.62735 -1.50619 2.74731 -1.46645 2.68319 0.65351 2.85239 0.71884 -1.31084 -3.13590 -1.00594 1.01566 -0.99854 1.13142 -3.13017 1.01548 -3.13774 -1.11615 3.14097 -1.04803 1.04642 1.02309 3.11728 -1.07146 -1.02415 1.07004 -3.11870 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.004141 0.001099 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.152352e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 10 12 12 12 13 13 13 2 3 4 5 6 14 7 8 15 9 16 17 18 19 20 21 22 23 24 25 26 27 28 29 11 11 12 30 31 13 32 33 34 35 36 1.5073 1.5091 1.4908 1.5495 1.5458 1.1213 1.5542 1.5459 1.1067 1.4778 1.1034 1.1205 1.1065 1.1049 1.1039 1.1041 1.105 1.1062 1.1057 1.1046 1.1068 1.104 1.1075 1.102 1.235 1.4751 1.556 1.1094 1.1094 1.5428 1.1067 1.1063 1.105 1.1066 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 2 2 3 1 1 1 5 5 6 1 1 1 7 7 8 1 1 1 9 9 16 2 2 2 18 18 19 2 2 2 21 21 22 3 3 3 24 24 25 3 3 3 27 27 28 11 11 11 12 12 30 10 10 10 13 13 32 12 12 12 34 34 35 1 1 1 2 2 2 2 2 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 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 3 4 4 5 6 14 6 14 14 7 8 15 8 15 15 9 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 34 35 36 35 36 36 111.7119 114.3899 115.0191 109.4687 113.8108 109.8286 108.2959 108.286 106.9872 114.5054 111.646 105.2926 111.7605 106.3011 106.6546 115.4183 107.5429 112.6682 106.9918 107.5198 106.1725 110.5208 109.454 112.429 108.9021 107.749 107.6822 113.2093 108.7396 110.9014 107.2554 108.9122 107.6102 109.6715 111.6044 111.5093 107.6824 107.6781 108.5412 109.8194 110.4754 111.0626 108.8214 108.006 108.5877 113.2028 109.7944 109.5706 108.9483 108.9069 106.1715 111.9319 108.9323 108.8855 110.1382 110.2397 106.5529 111.1375 111.1668 111.1936 107.7298 107.7318 107.7121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 A65 A66 4 9 4 9 11 9 11 10 11 8 28 8 -1 -1 -2 184.6871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.0774 181.0513 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 3 3 3 4 4 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 6 6 6 14 14 14 1 1 1 5 5 5 14 14 14 1 1 1 8 8 8 15 15 15 1 1 1 7 7 7 15 15 15 1 1 1 16 16 16 17 17 17 11 11 11 30 30 30 31 31 31 10 10 10 32 32 32 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 6 14 5 6 14 7 8 15 7 8 15 9 16 17 9 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 34 35 36 34 35 36 34 35 -73.5545 165.1178 45.2114 153.5734 32.2457 -87.6607 -95.2007 136.5385 21.1865 37.3578 -90.9029 153.7451 -170.0298 -50.7177 65.9364 58.6808 177.9929 -65.353 173.8563 -66.2064 53.4162 -61.5411 58.3963 178.0188 54.1385 174.0758 -66.3016 -67.0762 173.827 55.6928 170.9454 51.8485 -66.2856 54.4229 -64.6739 177.1919 171.5358 -69.2214 52.3584 -60.2612 58.9815 -179.4387 55.7311 174.9739 -63.4464 -53.0677 -173.1095 66.3322 177.2224 57.1806 -63.3777 61.4456 -58.5962 -179.1545 36.0337 -86.2071 157.497 -83.9314 153.8279 37.532 163.521 41.2803 -75.0156 -179.6705 -57.6324 58.1956 -57.2096 64.8285 -179.3434 58.1854 -179.7766 -63.9485 179.9641 -60.0478 59.9555 58.619 178.6071 -61.3895 -58.6799 61.3082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.13509999999997 AuxInfo=1/0/N:13,5,6,7,8,12,10,11,9,4,2,3,1/E:(2,3,4,5)(11,12)/CRV:8.2,9.2/rA:36NCCCCCCCC2CC2CCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s4;;s9s10;s10;s12;s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.516699 0.000000 1.505660 2.488000 0.000000 1.502033 2.495769 2.535654 0.000000 2.470402 1.539511 2.989933 3.803089 0.000000 2.538135 1.536108 3.862438 2.847305 2.501201 0.000000 2.562780 3.294547 1.537206 2.955470 4.096293 4.581846 0.000000 2.483102 3.761563 1.534940 3.246816 4.010506 4.985066 2.536776 0.000000 2.474619 3.804986 2.974746 1.445929 4.926402 4.234870 3.270273 3.030291 0.000000 4.938119 6.382542 4.978379 4.092988 7.327424 6.835830 5.072909 4.282243 2.648253 0.000000 3.566786 4.971941 3.794680 2.652114 5.997253 5.414630 3.979073 3.413119 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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 H 1S|2S|15 H 1S|2S|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15953 0.83071 0.83638 0.80092 0.90501 0.90834 1.15573 0.10176 0.07223 0.34366 1.17442 0.81413 0.73390 0.53071 0.78267 0.88284 0.90057 0.03102 0.04660 0.09942 1.17439 0.81412 0.73405 0.53247 0.91327 0.77954 0.88138 0.06848 0.04205 0.05148 1.17426 0.81420 0.73163 0.65486 0.86158 0.90806 0.89610 0.07105 0.14846 0.18228 1.17424 0.81425 0.72812 0.67911 0.91382 0.91879 0.88392 0.21449 0.21489 0.16420 1.17422 0.81427 0.72532 0.69976 0.92495 0.87245 0.92683 0.24957 0.14171 0.23689 1.17421 0.81427 0.72538 0.68572 0.92662 0.91665 0.88448 0.24200 0.22347 0.14311 1.17423 0.81422 0.72710 0.68663 0.89016 0.92030 0.91181 0.15402 0.21544 0.22212 1.17442 0.81366 0.74617 0.27576 0.95662 0.81992 0.81407 0.04247 0.20341 0.17807 1.17422 0.81423 0.72714 0.63114 0.86966 0.93318 0.89862 0.08830 0.21313 0.11646 1.17445 0.81370 0.74634 0.30014 0.95980 0.81266 0.81007 0.01662 0.17520 0.19843 1.17430 0.81429 0.72718 0.59788 0.87007 0.92680 0.85940 0.05494 0.20406 0.11236 1.17422 0.81435 0.72618 0.67527 0.87535 0.92198 0.92460 0.13224 0.22479 0.23345 0.51443 0.30550 0.51341 0.30869 0.50512 0.25104 0.50901 0.27925 0.51576 0.27696 0.51078 0.25959 0.51729 0.27386 0.51837 0.24935 0.51384 0.26440 0.51150 0.26089 0.51386 0.26542 0.51410 0.24642 0.51686 0.26904 0.51009 0.25358 0.51721 0.28483 0.51470 0.25544 0.50691 0.26888 0.50607 0.27009 0.51354 0.27250 0.51301 0.27195 0.51473 0.25829 0.51476 0.27229 0.51476 0.27183 0.0044 0.1192 0.6391 0.6502 -74.3115 -81.6462 -84.5839 -0.5793 0.6249 -0.3325 5.8690 -1.4656 -4.4034 -0.5793 0.6249 -0.3325 -14.9310 -8.6617 3.4504 0.3286 -8.8740 4.9198 -4.4238 -4.3000 0.8091 -1.4363 -4123.0827 -764.4033 -504.7185 33.6402 23.4745 41.2152 17.7984 54.9118 20.3485 -820.4393 -779.0582 -215.2877 6.4748 7.9689 7.1580 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 0 158.13509999999997 AuxInfo=1/0/N:13,5,6,7,8,12,10,11,9,4,2,3,1/E:(2,3,4,5)(11,12)/CRV:8.2,9.2/rA:36NCCCCCCCC2CC2CCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s4;;s9s10;s10;s12;s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.507276 0.000000 1.509145 2.496479 0.000000 1.490772 2.519932 2.530392 0.000000 2.495933 1.549507 3.099530 3.807390 0.000000 2.557882 1.545823 3.877224 2.853292 2.508865 0.000000 2.576547 3.416341 1.554155 2.922302 4.348079 4.626292 0.000000 2.527566 3.728329 1.545930 3.360683 3.950311 5.028437 2.566461 0.000000 2.509466 3.850176 3.064310 1.477778 4.926241 4.243141 3.326756 3.260845 0.000000 5.053792 6.488330 5.195809 4.185396 7.371172 6.884175 5.258434 4.673304 2.709473 0.000000 3.648661 5.049356 3.961596 2.710417 6.024255 5.439378 4.104714 3.751869 1.234998 1.475054 0.000000 5.555455 6.999659 5.642022 5.004891 7.595583 7.477336 6.023200 4.749374 3.598485 1.555974 2.530880 0.000000 7.082329 8.536718 7.080868 6.491055 9.119956 9.002511 7.345488 6.100877 5.047957 2.567958 3.889586 1.542773 0.000000 2.162339 1.121275 2.641432 3.017493 2.179106 2.158614 3.124096 4.099834 4.378715 7.026577 5.581910 7.675420 9.188036 0.000000 2.093654 2.424057 1.106724 3.385781 2.607111 3.960461 2.146113 2.143698 4.120628 6.280963 5.053096 6.637261 8.069516 2.372094 0.000000 2.105132 2.672899 3.451439 1.103421 3.906292 2.395436 3.980519 4.235381 2.086721 4.605562 3.192613 5.364894 6.839428 3.348036 4.167953 0.000000 2.183006 2.876323 2.884078 1.120518 4.349627 3.142484 2.698901 3.962100 2.106263 4.628763 3.210444 5.682766 7.091812 2.972059 3.669870 1.778159 0.000000 3.460387 2.197136 4.032957 4.667365 1.106513 2.765455 5.118411 4.984726 5.900370 8.417580 7.039957 8.683393 10.212138 2.480963 3.394145 4.662587 5.066014 0.000000 2.786739 2.182217 3.607610 3.965834 1.104869 2.722152 5.004994 4.139287 4.920065 7.203341 5.929823 7.262755 8.769833 3.094344 3.328058 3.875302 4.722078 1.799223 0.000000 2.729122 2.219159 2.768098 4.198831 1.103858 3.495736 4.069931 3.418293 5.139725 7.416262 6.148685 7.547675 9.031604 2.587528 2.018086 4.538962 4.730032 1.785379 1.783291 0.000000 2.923417 2.225689 4.203214 2.698376 3.497177 1.104059 4.613669 5.443822 4.094112 6.718504 5.274855 7.517230 9.003375 2.498533 4.451161 2.175733 2.657042 3.746909 3.784503 4.391433 0.000000 3.487482 2.169811 4.658153 3.935870 2.656371 1.104984 5.399705 5.852650 5.342215 7.986767 6.542096 8.547813 10.076960 2.500139 4.514237 3.485715 4.125273 2.446892 2.944997 3.703823 1.778679 0.000000 2.803650 2.198490 4.261926 2.977671 2.810561 1.106199 5.199648 5.141563 4.141887 6.604804 5.236679 7.051808 8.557983 3.094458 4.463792 2.250245 3.558452 3.204320 2.566151 3.815826 1.798422 1.784454 0.000000 3.508872 4.255848 2.189700 4.003858 4.951128 5.581156 1.105663 2.812424 4.267375 5.868864 4.884889 6.531631 7.752282 3.861381 2.443560 5.067603 3.792121 5.667971 5.663558 4.455261 5.633383 6.269425 6.180685 0.000000 2.937930 4.036469 2.213521 2.762961 5.105978 5.036923 1.104588 2.831519 2.743803 4.367667 3.313972 5.293700 6.545209 3.895481 3.084830 3.851665 2.478350 5.949137 5.618130 4.926417 4.869618 5.934297 5.486537 1.784523 0.000000 2.811752 3.220868 2.214017 3.046551 4.332971 4.274499 1.106825 3.534851 3.799937 5.970136 4.720864 6.870811 8.216689 2.628279 2.523182 3.972470 2.500004 4.919514 5.125353 4.223145 4.116516 4.935701 5.032948 1.786280 1.795191 0.000000 2.725942 3.745065 2.183147 3.747858 3.592499 4.978739 3.519817 1.104024 3.724621 5.109691 4.222149 4.918088 6.282521 4.327465 2.481200 4.409302 4.545242 4.645300 3.546309 3.039778 5.579650 5.733075 4.925176 3.805233 3.852814 4.372082 0.000000 3.483366 4.537901 2.194125 4.331541 4.640090 5.943110 2.798947 1.107474 4.192054 5.300719 4.553658 5.323042 6.524466 4.720199 2.473676 5.270555 4.775960 5.588135 4.941554 3.906551 6.351966 6.694973 6.149671 2.590730 3.144869 3.819414 1.798413 0.000000 2.847872 4.269623 2.197478 3.192806 4.715587 5.368122 2.855132 1.102027 2.619671 3.601437 2.820165 3.700885 5.046654 4.711712 3.076732 4.067766 3.825141 5.788971 4.779147 4.351803 5.639564 6.312057 5.366918 3.220455 2.676820 3.867805 1.784801 1.794165 0.000000 5.507575 6.968084 5.383254 4.686160 7.892028 7.501151 5.176616 4.837773 3.259357 1.109385 2.124816 2.184678 2.781162 7.365196 6.462745 5.278912 4.942638 8.934911 7.847117 7.833456 7.287151 8.597840 7.354223 5.631415 4.194453 5.923771 5.448439 5.267272 3.762169 0.000000 5.735189 7.084429 6.064378 4.669895 8.053175 7.266142 6.077300 5.682536 3.267033 1.109418 2.122006 2.184162 2.788286 7.638446 7.158439 4.894055 5.036395 9.062130 7.842319 8.215086 6.989031 8.365592 6.926252 6.763367 5.147743 6.668370 6.083591 6.364911 4.639010 1.774012 0.000000 5.202938 6.667476 5.062173 4.930975 7.122030 7.351340 5.529708 3.960469 3.630316 2.182521 2.765037 1.106747 2.186492 7.313979 5.986166 5.439373 5.649094 8.226752 6.832147 6.931114 7.505777 8.390551 6.993576 5.912173 4.917592 6.477635 4.106237 4.417093 2.954142 2.537610 3.093312 0.000000 5.454798 6.800853 5.791423 4.925103 7.313393 7.123057 6.388106 4.967367 3.645463 2.181567 2.768383 1.106281 2.187441 7.599895 6.742042 5.076877 5.738928 8.377867 6.840698 7.372631 7.226907 8.164312 6.554440 7.005527 5.757959 7.172252 4.930134 5.690231 4.020995 3.092804 2.530064 1.773809 0.000000 7.612968 9.041518 7.589337 7.178709 9.460608 9.542814 8.008065 6.463528 5.792845 3.533198 4.718121 2.197901 1.105029 9.755108 8.507629 7.496510 7.878233 10.555969 9.026069 9.322732 9.650065 10.586350 9.030704 8.365391 7.298733 8.930664 6.491277 6.840019 5.483016 3.799510 3.804752 2.533709 2.535410 0.000000 7.607333 9.021320 7.763432 6.841367 9.698560 9.321927 7.978385 6.923107 5.397236 2.833537 4.209759 2.199437 1.106570 9.688698 8.790833 7.064042 7.394524 10.768788 9.318656 9.715967 9.233711 10.403046 8.830666 8.474054 7.117786 8.764836 7.112329 7.431959 5.852734 3.141648 2.599001 3.112311 2.553360 1.786151 0.000000 7.426472 8.919438 7.230670 6.844424 9.553255 9.497746 7.302687 6.234162 5.385765 2.833211 4.206386 2.199770 1.106562 9.463240 8.220158 7.329715 7.323073 10.649974 9.311760 9.382156 9.453958 10.581807 9.162866 7.586964 6.450300 8.200424 6.563507 6.500943 5.172084 2.591021 3.152623 2.552988 3.113065 1.786167 1.787188 0.000000 1.2771069 0.3097766 0.2923982 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= 172 172 172 173 173 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 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 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 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 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= 7750 NPrTT= 38017 LenC2= 7104 LenP2D= 23141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.12D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -524.616633668054 -524.744388448178 -0.127754780125 -524.983204905982 -0.238816457804 -524.983463951265 -0.000259045283 -524.986172716007 -0.002708764742 -524.986270191811 -0.000097475804 -524.986275778243 -0.000005586433 -524.986425447775 -0.000149669532 -524.986423458355 0.000001989420 -524.986426055995 -0.000002597640 -524.986426053833 0.000000002162 -524.986426064532 -0.000000010699 -524.986426065128 -0.000000000596 -524.986426065165 -0.000000000036 -524.986426065172 -0.000000000007 -524.986426065 15 5.224695568899e+02 -2.852290090109e+03 9.875887452485e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199866. IVT= 113662 IEndB= 113662 NGot= 939524096 MDV= 818096759 LenX= 818096759 LenY= 818065342 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.73415383e-03 4.68965920e-02 2.51455032e-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 34 35 36 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012409888 -0.004518320 0.005087728 -0.004233520 0.001877239 -0.004978279 0.002050153 0.002795848 -0.008308896 0.015313300 -0.008937128 -0.007625892 -0.000050453 0.002983107 -0.001031330 -0.001188248 -0.001418575 0.001008180 -0.000616255 0.000263704 0.002617031 -0.004753210 0.002711202 -0.004521848 0.033062513 -0.006145993 0.001328052 -0.014490525 0.001499899 0.005781820 -0.029191713 0.000160373 0.006682853 0.000365960 0.000214647 -0.005679876 -0.004047327 0.001090616 -0.003990881 -0.000121381 -0.001017439 -0.000821739 -0.012229961 -0.008581797 0.007569290 0.000233220 0.010010351 0.004666068 0.000293322 -0.000382705 0.000225504 0.008243802 -0.000983913 0.001361050 -0.003172713 -0.003919717 -0.002063453 0.003232846 0.002678405 -0.001692590 -0.001710652 -0.002855706 0.006190424 0.006018504 0.001330388 -0.000400366 -0.003179390 -0.001176358 -0.004524520 0.000208180 0.007268147 -0.001059862 -0.004889734 -0.002542444 0.001541928 0.007802223 -0.001429079 0.004446995 0.002510752 -0.001791365 -0.002768176 0.000732848 0.009544298 -0.002266133 -0.002124151 -0.000008261 0.003237175 -0.000698647 -0.001276323 -0.002507427 0.000032622 0.002073526 -0.002153697 0.000069858 -0.000088463 0.001463284 0.000136097 -0.000094518 0.001710968 -0.002517837 0.000955287 -0.005471575 -0.002466813 -0.005776762 0.002856744 -0.001033561 0.005487828 0.004091445 0.033062513 0.006244924 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -524.995219967531 -524.995238010758 -0.000018043227 -524.995238006063 0.000000004695 -524.995238020306 -0.000000014244 -524.995238030229 -0.000000009923 -524.995238031154 -0.000000000925 -524.995238031148 0.000000000005 -524.995238031162 -0.000000000014 -524.995238031 8 5.219761088167e+02 -2.826577105846e+03 9.750070779459e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199866. IVT= 113662 IEndB= 113662 NGot= 939524096 MDV= 818096759 LenX= 818096759 LenY= 818065342 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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2.627373 2.619993 2.649544 2.655562 2.669106 2.828843 3.180384 2.751033 2.669215 2.841883 2.918499 2.726414 3.097907 2.906268 3.826851 57.386937 57.410804 57.408918 57.412395 57.396788 57.387060 57.381964 57.377572 57.391516 57.378173 57.383887 57.446354 80.070935 5.219761088167D+02 PT3341.300S 2017-12-15T12:41:51.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.114287 0.003724 0.008754 -0.442482 -0.705834 -0.765971 -0.735909 -0.716022 -0.024574 -0.466070 -0.007424 -0.341266 -0.702429 0.180072 0.177899 0.243844 0.211731 0.207286 0.229629 0.208849 0.232277 0.221767 0.227617 0.220714 0.239477 0.214098 0.236326 0.197969 0.229858 0.224207 0.223841 0.213961 0.215034 0.226975 0.212955 0.213404 0.00000 -9.89434 -9.89230 -9.89003 -9.88345 -9.88308 -9.87459 -9.87408 -9.86228 -0.82496 -0.72386 -0.70398 -0.69109 -0.66031 -0.63053 -0.61263 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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 -13.97691 -9.93127 -9.92553 -9.91631 -9.91291 -9.89434 -9.89230 -9.89003 -9.88345 -9.88308 -9.87459 -9.87408 -9.86228 -0.82496 -0.72386 -0.70398 -0.69109 -0.66031 -0.63053 -0.61263 -0.60239 -0.58536 -0.53074 -0.51691 -0.49113 -0.44402 -0.42724 -0.41358 -0.40694 -0.40250 -0.38618 -0.37017 -0.36605 -0.35938 -0.34816 -0.34774 -0.34399 -0.33192 -0.32500 -0.32110 -0.31578 -0.30144 -0.29990 -0.29595 -0.28809 -0.28726 -0.27990 -0.27484 -0.21274 -0.20896 -0.14874 0.01828 0.03239 0.07973 0.08866 0.09360 0.09958 0.10138 0.11358 0.11658 0.12608 0.13104 0.13492 0.13783 0.14133 0.14751 0.15328 0.15957 0.16227 0.16777 0.17307 0.17884 0.17969 0.18475 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-0.17119 0.03618 0.02461 -0.37883 0.20320 -0.04837 0.14421 0.08718 0.08452 0.02928 0.22934 -0.08131 0.12279 -0.19469 0.15891 -0.13650 0.18383 -0.07041 -0.43749 0.09052 0.03360 -0.16236 0.02670 0.08783 -0.22236 -0.17166 -0.38213 0.38634 -0.54903 0.53466 0.25787 -0.22214 0.01490 -0.02049 -0.34693 -0.11991 -0.20014 -0.06533 0.13264 -0.19098 0.09753 -1.09920 0.32176 0.05620 -0.22830 0.54032 0.38170 0.64008 -0.33551 -0.31286 -0.14652 0.28353 -1.27752 0.66777 -1.04291 -0.14991 0.33470 0.11467 -1.15745 0.38341 -0.56860 0.06707 0.00871 0.06300 0.02924 -0.11903 0.05461 0.09527 -0.18293 -0.03503 0.24175 0.00746 -0.00006 0.31751 0.02746 0.04969 -0.06941 -0.02920 0.00816 -0.08683 0.05904 -0.07947 0.04725 -0.02586 0.06374 -0.03193 0.02781 0.02313 -0.00548 -0.00672 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 15 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|15 H 1S|2S|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15943 0.83085 0.82677 0.78827 0.92730 0.90365 1.16378 0.10408 0.06462 0.34232 1.17443 0.81416 0.73412 0.53467 0.78590 0.87976 0.89455 0.05041 0.06270 0.08891 1.17441 0.81414 0.73519 0.53656 0.92146 0.77421 0.87310 0.08522 0.04230 0.05775 1.17427 0.81421 0.73149 0.66589 0.84495 0.91854 0.89817 0.08040 0.14229 0.17685 1.17428 0.81426 0.72800 0.68342 0.90844 0.91998 0.87039 0.20357 0.23022 0.14634 1.17425 0.81429 0.72389 0.70858 0.92004 0.86762 0.92030 0.25067 0.14049 0.23452 1.17425 0.81428 0.72412 0.69647 0.92079 0.90939 0.87558 0.23887 0.22721 0.14201 1.17426 0.81425 0.72602 0.69258 0.89782 0.90536 0.90107 0.17993 0.18541 0.20893 1.17449 0.81374 0.74764 0.31414 0.94017 0.80782 0.80036 0.00805 0.21993 0.19151 1.17426 0.81424 0.72786 0.63619 0.85034 0.93606 0.89594 0.09106 0.20033 0.11760 1.17450 0.81379 0.74530 0.35774 0.94166 0.79991 0.80165 0.01373 0.18807 0.21012 1.17432 0.81430 0.72736 0.60359 0.86192 0.92808 0.85526 0.05923 0.20828 0.11420 1.17426 0.81438 0.72496 0.68459 0.86642 0.91632 0.91911 0.13235 0.22231 0.23249 0.51565 0.29943 0.52225 0.28589 0.51292 0.23291 0.50945 0.27534 0.51058 0.29209 0.50887 0.27062 0.51352 0.27152 0.51389 0.25620 0.51041 0.26988 0.50883 0.26926 0.51016 0.27442 0.51034 0.25225 0.51133 0.27955 0.51012 0.26589 0.51047 0.30299 0.51038 0.25169 0.50869 0.26760 0.50814 0.26942 0.51354 0.27509 0.51349 0.27222 0.51100 0.26442 0.51062 0.28009 0.51061 0.27979 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 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 H H H H H -0.111055 -0.019608 -0.014337 -0.447050 -0.678915 -0.754647 -0.722977 -0.685644 -0.017867 -0.443880 -0.046463 -0.346541 -0.687193 0.184916 0.191856 0.254174 0.215209 0.197336 0.220509 0.214958 0.229908 0.219707 0.221911 0.215422 0.237411 0.209127 0.223992 0.186535 0.237933 0.223709 0.222444 0.211365 0.214287 0.224576 0.209291 0.209602 0.00000 7.20260974e-02 1.60605771e-02 2.32084511e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1831 0.0408 0.5899 0.6190 -73.2488 -81.6705 -84.8295 -0.5437 0.7549 -0.1896 6.6675 -1.7543 -4.9132 -0.5437 0.7549 -0.1896 -16.0246 -9.4887 1.7301 0.8570 -9.7363 4.0552 -3.4863 -5.0253 0.9164 -1.1945 -4219.2128 -816.0954 -562.7026 0.3615 27.3472 9.4784 9.9746 58.8987 7.1662 -846.8879 -808.6031 -234.4288 2.3214 9.1549 -4.4438 0 -524.995238 3.867E-9 6.84E-6 4.9571316,-1.3042507,-3.6528809,-0.4042051,0.5612755,-0.1409521 C01 [X(C12H23N1)] 0.0720261 0.0160606 0.2320845 @ -0.000017855 -0.000012899 -0.000030236 0.000014409 -0.000001667 0.000006734 -0.000009575 0.000031534 0.000004745 -0.000008945 -0.000003792 0.000015948 -0.000000011 0.000000305 0.000007182 -0.000002187 0.000006170 0.000008727 -0.000004673 -0.000001049 -0.000007958 0.000007614 -0.000009860 -0.000004640 -0.000005356 0.000004425 0.000001439 0.000001438 0.000001424 -0.000004564 0.000008506 0.000003794 -0.000002178 0.000001529 -0.000004576 0.000003425 0.000003069 -0.000004471 -0.000001469 0.000000435 0.000003976 0.000003491 0.000006630 0.000000782 -0.000000050 -0.000001001 0.000004185 0.000006757 0.000000398 0.000007401 0.000005770 -0.000000141 -0.000002287 0.000001053 0.000003924 -0.000005350 0.000003793 -0.000003099 -0.000007558 0.000000160 0.000004144 0.000004700 0.000006214 0.000002184 -0.000002049 0.000008258 0.000001322 0.000000441 0.000007691 -0.000001682 0.000004951 -0.000010094 0.000001753 0.000008688 -0.000001986 -0.000000604 0.000007600 -0.000004157 0.000001193 -0.000005916 -0.000003702 -0.000004800 -0.000004599 -0.000009802 -0.000000708 -0.000003560 -0.000002580 0.000000107 0.000002806 -0.000001918 0.000000440 0.000000072 0.000003382 0.000000039 -0.000004361 -0.000004112 0.000000839 -0.000005144 0.000001192 0.000001111 -0.000007932 -0.000001668 0.000000515 -0.000002278 0.000000368 -0.000000964 -0.000003908 -0.000005213 158.13509999999997 AuxInfo=1/0/N:13,5,6,7,8,12,10,11,9,4,2,3,1/E:(2,3,4,5)(11,12)/CRV:8.2,9.2/rA:36NCCCCCCCC2CC2CCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s4;;s9s10;s10;s12;s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000234359 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:13,5,6,7,8,12,10,11,9,4,2,3,1/E:(2,3,4,5)(11,12)/CRV:8.2,9.2/rA:36NCCCCCCCC2CC2CCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s4;;s9s10;s10;s12;s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27878.inp" -scrdir="/scratch/" chk=000234359-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 000234359 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 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 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000196 0.000040 0.081529 0.028858 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.831996e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 804.5986846073 176 404 176 51 51 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 0 158.13509999999997 AuxInfo=1/0/N:13,5,6,7,8,12,10,11,9,4,2,3,1/E:(2,3,4,5)(11,12)/CRV:8.2,9.2/rA:36NCCCCCCCC2CC2CCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s4;;s9s10;s10;s12;s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.507277 0.000000 1.509146 2.496480 0.000000 1.490772 2.519932 2.530393 0.000000 2.495933 1.549507 3.099531 3.807390 0.000000 2.557882 1.545823 3.877225 2.853292 2.508865 0.000000 2.576547 3.416342 1.554154 2.922302 4.348080 4.626292 0.000000 2.527566 3.728329 1.545930 3.360683 3.950312 5.028437 2.566461 0.000000 2.509466 3.850176 3.064309 1.477778 4.926241 4.243141 3.326755 3.260844 0.000000 5.053792 6.488331 5.195808 4.185396 7.371172 6.884175 5.258434 4.673304 2.709473 0.000000 3.648660 5.049356 3.961595 2.710417 6.024255 5.439378 4.104714 3.751869 1.234998 1.475055 0.000000 5.555455 6.999660 5.642022 5.004891 7.595584 7.477337 6.023200 4.749373 3.598486 1.555973 2.530880 0.000000 7.082329 8.536719 7.080868 6.491055 9.119956 9.002512 7.345488 6.100877 5.047958 2.567958 3.889586 1.542774 0.000000 2.162339 1.121275 2.641432 3.017493 2.179105 2.158615 3.124096 4.099834 4.378714 7.026577 5.581910 7.675420 9.188037 0.000000 2.093654 2.424057 1.106724 3.385781 2.607111 3.960461 2.146113 2.143699 4.120627 6.280963 5.053096 6.637262 8.069517 2.372093 0.000000 2.105132 2.672899 3.451440 1.103421 3.906292 2.395436 3.980519 4.235381 2.086722 4.605562 3.192613 5.364894 6.839428 3.348036 4.167953 0.000000 2.183006 2.876324 2.884079 1.120519 4.349628 3.142484 2.698902 3.962101 2.106263 4.628763 3.210444 5.682766 7.091812 2.972059 3.669870 1.778160 0.000000 3.460387 2.197136 4.032958 4.667364 1.106513 2.765455 5.118411 4.984725 5.900369 8.417580 7.039956 8.683393 10.212138 2.480962 3.394144 4.662587 5.066014 0.000000 2.786739 2.182217 3.607611 3.965834 1.104869 2.722151 5.004993 4.139286 4.920066 7.203341 5.929822 7.262756 8.769834 3.094344 3.328058 3.875302 4.722078 1.799223 0.000000 2.729122 2.219159 2.768098 4.198830 1.103859 3.495736 4.069930 3.418292 5.139725 7.416261 6.148683 7.547675 9.031604 2.587527 2.018085 4.538961 4.730032 1.785379 1.783291 0.000000 2.923416 2.225688 4.203214 2.698375 3.497176 1.104059 4.613668 5.443822 4.094112 6.718503 5.274854 7.517230 9.003375 2.498533 4.451160 2.175733 2.657042 3.746908 3.784502 4.391432 0.000000 3.487482 2.169810 4.658154 3.935870 2.656370 1.104984 5.399705 5.852649 5.342215 7.986767 6.542096 8.547813 10.076961 2.500139 4.514237 3.485715 4.125273 2.446892 2.944997 3.703823 1.778679 0.000000 2.803649 2.198490 4.261926 2.977670 2.810560 1.106199 5.199647 5.141562 4.141887 6.604804 5.236679 7.051808 8.557984 3.094457 4.463792 2.250245 3.558453 3.204319 2.566151 3.815826 1.798422 1.784454 0.000000 3.508873 4.255848 2.189700 4.003858 4.951129 5.581156 1.105663 2.812425 4.267375 5.868864 4.884889 6.531631 7.752282 3.861380 2.443560 5.067603 3.792122 5.667971 5.663558 4.455261 5.633382 6.269425 6.180684 0.000000 2.937930 4.036469 2.213520 2.762961 5.105979 5.036923 1.104588 2.831519 2.743802 4.367666 3.313972 5.293699 6.545209 3.895481 3.084830 3.851665 2.478350 5.949137 5.618130 4.926416 4.869617 5.934297 5.486536 1.784523 0.000000 2.811752 3.220868 2.214017 3.046551 4.332972 4.274499 1.106826 3.534852 3.799937 5.970137 4.720864 6.870811 8.216689 2.628279 2.523182 3.972470 2.500004 4.919513 5.125352 4.223145 4.116515 4.935701 5.032948 1.786280 1.795191 0.000000 2.725942 3.745066 2.183148 3.747858 3.592500 4.978740 3.519817 1.104024 3.724621 5.109690 4.222148 4.918088 6.282521 4.327465 2.481201 4.409302 4.545243 4.645300 3.546310 3.039778 5.579650 5.733076 4.925176 3.805233 3.852814 4.372083 0.000000 3.483366 4.537902 2.194125 4.331541 4.640091 5.943111 2.798947 1.107475 4.192054 5.300720 4.553658 5.323042 6.524467 4.720199 2.473676 5.270555 4.775961 5.588135 4.941554 3.906551 6.351965 6.694973 6.149671 2.590730 3.144870 3.819415 1.798413 0.000000 2.847872 4.269624 2.197477 3.192806 4.715588 5.368123 2.855132 1.102027 2.619671 3.601437 2.820165 3.700886 5.046654 4.711712 3.076732 4.067766 3.825141 5.788971 4.779147 4.351803 5.639563 6.312057 5.366918 3.220455 2.676820 3.867805 1.784801 1.794165 0.000000 5.507575 6.968084 5.383253 4.686159 7.892028 7.501151 5.176616 4.837772 3.259357 1.109385 2.124817 2.184677 2.781162 7.365196 6.462745 5.278912 4.942637 8.934911 7.847117 7.833455 7.287150 8.597840 7.354222 5.631415 4.194452 5.923771 5.448439 5.267273 3.762169 0.000000 5.735189 7.084429 6.064378 4.669895 8.053175 7.266142 6.077299 5.682536 3.267033 1.109418 2.122007 2.184162 2.788286 7.638446 7.158439 4.894055 5.036395 9.062130 7.842319 8.215085 6.989031 8.365592 6.926252 6.763367 5.147743 6.668370 6.083591 6.364911 4.639010 1.774012 0.000000 5.202937 6.667477 5.062173 4.930975 7.122030 7.351340 5.529708 3.960468 3.630316 2.182520 2.765036 1.106747 2.186492 7.313979 5.986167 5.439373 5.649094 8.226752 6.832147 6.931113 7.505776 8.390551 6.993575 5.912173 4.917591 6.477635 4.106237 4.417094 2.954142 2.537610 3.093312 0.000000 5.454798 6.800853 5.791423 4.925103 7.313393 7.123057 6.388106 4.967367 3.645464 2.181566 2.768383 1.106281 2.187441 7.599895 6.742043 5.076877 5.738928 8.377867 6.840699 7.372631 7.226907 8.164312 6.554440 7.005527 5.757959 7.172252 4.930134 5.690232 4.020996 3.092803 2.530063 1.773808 0.000000 7.612968 9.041518 7.589337 7.178709 9.460609 9.542814 8.008064 6.463528 5.792845 3.533198 4.718121 2.197901 1.105029 9.755108 8.507629 7.496510 7.878232 10.555969 9.026069 9.322731 9.650065 10.586350 9.030704 8.365392 7.298733 8.930665 6.491276 6.840020 5.483017 3.799510 3.804751 2.533709 2.535410 0.000000 7.607333 9.021321 7.763432 6.841367 9.698560 9.321927 7.978385 6.923107 5.397236 2.833537 4.209760 2.199437 1.106570 9.688698 8.790833 7.064042 7.394524 10.768788 9.318656 9.715966 9.233710 10.403046 8.830666 8.474055 7.117786 8.764836 7.112328 7.431960 5.852735 3.141648 2.599001 3.112311 2.553359 1.786151 0.000000 7.426472 8.919439 7.230669 6.844424 9.553255 9.497747 7.302686 6.234162 5.385765 2.833211 4.206386 2.199769 1.106562 9.463240 8.220159 7.329715 7.323073 10.649974 9.311760 9.382155 9.453957 10.581807 9.162866 7.586964 6.450299 8.200424 6.563506 6.500943 5.172084 2.591021 3.152623 2.552988 3.113064 1.786167 1.787188 0.000000 C12H23N 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 0 158.13509999999997 AuxInfo=1/0/N:13,5,6,7,8,12,10,11,9,4,2,3,1/E:(2,3,4,5)(11,12)/CRV:8.2,9.2/rA:36NCCCCCCCC2CC2CCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s3;s4;;s9s10;s10;s12;s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2771070 0.3097766 0.2923982 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38017 LenC2= 7104 LenP2D= 23141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.12D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 172 172 172 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -524.646331717685 -524.765788377248 -0.119456659562 -524.991928789566 -0.226140412318 -524.991857642833 0.000071146733 -524.994571961739 -0.002714318906 -524.995037939288 -0.000465977549 -524.995098390816 -0.000060451528 -524.995101149722 -0.000002758906 -524.995217779538 -0.000116629815 -524.995218060773 -0.000000281235 -524.995218059345 0.000000001428 -524.995218084256 -0.000000024911 -524.995218085441 -0.000000001186 -524.995218085621 -0.000000000180 -524.995218085687 -0.000000000066 -524.995218085674 0.000000000013 -524.995218086 16 5.219761928625e+02 -2.826577273379e+03 9.750071778236e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200166. IVT= 113962 IEndB= 113962 NGot= 939524096 MDV= 818096459 LenX= 818096459 LenY= 818065042 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= 15576 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124096600. 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= 15576 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= 6.38D-15 1.00D-09 XBig12= 1.99D+02 6.68D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 6.38D-15 1.00D-09 XBig12= 1.21D+02 3.43D+00. 108 vectors produced by pass 2 Test12= 6.38D-15 1.00D-09 XBig12= 3.41D-01 5.01D-02. 107 vectors produced by pass 3 Test12= 6.38D-15 1.00D-09 XBig12= 4.43D-05 5.24D-04. 39 vectors produced by pass 4 Test12= 6.38D-15 1.00D-09 XBig12= 2.21D-09 3.61D-06. 3 vectors produced by pass 5 Test12= 6.38D-15 1.00D-09 XBig12= 7.14D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 473 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.359 5.655 122.489 -2.103 2.053 115.354 275.899 7.795 190.672 -3.155 2.298 181.641 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1804.500S 2017-12-15T12:53:15.000+01:00 -13.97691 -9.93127 -9.92553 -9.91631 -9.91290 -9.89433 -9.89230 -9.89002 -9.88345 -9.88308 -9.87459 -9.87408 -9.86228 -0.82496 -0.72386 -0.70398 -0.69109 -0.66031 -0.63053 -0.61263 -0.60238 -0.58536 -0.53073 -0.51691 -0.49113 -0.44402 -0.42724 -0.41358 -0.40694 -0.40250 -0.38618 -0.37017 -0.36604 -0.35938 -0.34816 -0.34774 -0.34399 -0.33192 -0.32500 -0.32110 -0.31578 -0.30144 -0.29990 -0.29595 -0.28808 -0.28726 -0.27990 -0.27484 -0.21274 -0.20896 -0.14874 0.01829 0.03240 0.07973 0.08866 0.09360 0.09958 0.10138 0.11358 0.11658 0.12609 0.13104 0.13493 0.13783 0.14133 0.14752 0.15329 0.15957 0.16227 0.16777 0.17307 0.17884 0.17970 0.18476 0.18562 0.19480 0.19789 0.20386 0.21003 0.21689 0.21691 0.22207 0.22705 0.23399 0.23968 0.24433 0.24779 0.26501 0.26931 0.27805 0.28101 0.28508 0.30087 0.30399 0.31661 0.32317 0.32699 0.33533 0.34134 0.34859 0.35172 0.36932 0.37093 0.38530 0.38804 0.40775 0.41269 0.41933 0.42337 0.43933 0.45094 0.46702 0.47981 0.49173 0.50562 0.51013 0.54389 0.55912 0.57138 0.61406 0.65218 0.66603 0.67536 0.72891 0.81256 0.83900 0.86628 0.86915 0.90133 0.91030 0.92682 0.93940 0.95452 0.96995 0.97741 0.99228 1.01012 1.01632 1.03828 1.05717 1.06091 1.07372 1.08830 1.09796 1.10223 1.11279 1.11568 1.13489 1.14055 1.15578 1.17128 1.17823 1.19574 1.23153 1.23293 1.25469 1.27249 1.30649 1.31940 1.39688 1.40143 1.43421 1.62341 22.39892 22.52290 22.54545 22.54744 22.61122 22.63867 22.64827 22.65410 22.67150 22.67744 22.69247 22.87446 31.56964 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 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 H H H H H -0.111116 -0.019690 -0.014254 -0.447098 -0.678892 -0.754587 -0.723015 -0.685639 -0.017825 -0.443852 -0.046456 -0.346524 -0.687202 0.184946 0.191849 0.254179 0.215224 0.197330 0.220503 0.214972 0.229903 0.219686 0.221897 0.215422 0.237415 0.209124 0.223987 0.186533 0.237927 0.223704 0.222434 0.211365 0.214281 0.224576 0.209294 0.209601 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.111116 0.165256 0.177595 0.022305 -0.046088 -0.083101 -0.061055 -0.037192 -0.017825 0.002285 -0.046456 0.079122 -0.043731 0.00000 -6.68298778e-02 5.02036477e-03 -2.34124318e-01 1.82359181e+02 5.65504097e+00 1.22489189e+02 -2.10279817e+00 2.05261992e+00 1.15353901e+02 -20.4434 -15.6677 -3.9345 -0.0007 -0.0005 0.0001 5.2482 28.8371 43.8332 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 -20.2150 28.7532 43.7856 58.8714 71.2345 85.9997 126.5154 190.5981 196.5135 208.8787 219.7212 223.5017 230.7409 261.3695 276.4336 291.8269 317.7118 324.8552 345.5087 371.6729 399.2387 421.4470 436.1314 468.8456 506.6629 557.7884 709.3701 736.0205 785.6366 834.6217 859.1685 880.1861 890.2776 906.8270 916.0624 932.4592 938.9113 954.8162 1010.7944 1042.9162 1050.1211 1093.1582 1095.1882 1106.4036 1131.3585 1134.6436 1164.2470 1173.5920 1183.0244 1201.6948 1223.8331 1247.7052 1274.6946 1282.0451 1310.4398 1314.8204 1334.3903 1338.8639 1346.4748 1369.7092 1379.2323 1387.3383 1390.2891 1390.4807 1395.6679 1454.6314 1456.7662 1458.9178 1461.8809 1469.3476 1473.0750 1475.2379 1478.5110 1480.7076 1485.2583 1485.8613 1491.4602 1497.0243 2275.2400 2830.5519 2839.6590 2959.2877 2972.9380 2973.2655 2977.2200 2979.7083 2981.2178 2994.9612 3001.8539 3002.0921 3040.4317 3044.1627 3064.7267 3070.6786 3074.3390 3075.4377 3075.7786 3078.4221 3080.5091 3081.4408 3087.9576 3105.5912 2.1421 3.1630 2.6653 2.5328 2.7077 2.6226 3.0139 1.0919 1.0938 3.0610 2.4588 1.6338 1.5749 1.2227 1.8866 2.2532 2.6629 1.5035 2.8151 3.1866 2.2917 3.0337 3.1681 2.6239 4.0671 2.9169 3.0332 1.1032 3.5405 2.9231 1.2294 2.1471 2.0196 1.2977 1.1874 1.3259 1.6360 1.6371 2.1258 2.6207 2.9326 2.0033 1.4725 1.7656 2.1899 2.4418 2.5812 2.2423 2.2776 2.7070 1.3177 1.1327 1.3764 1.0974 1.3496 1.3495 1.3092 1.4969 1.2893 1.2167 1.2305 1.2188 1.2811 1.2152 1.2093 1.0524 1.0613 1.0793 1.0573 1.0468 1.0556 1.0495 1.0439 1.0479 1.0744 1.0561 1.0520 1.0504 11.7166 1.0748 1.0780 1.0581 1.0357 1.0358 1.0357 1.0381 1.0365 1.0609 1.0832 1.0987 1.0833 1.1016 1.0987 1.0989 1.1022 1.0976 1.0988 1.0984 1.0999 1.0994 1.0993 1.0990 0.0005 0.0015 0.0030 0.0052 0.0081 0.0114 0.0284 0.0234 0.0249 0.0787 0.0699 0.0481 0.0494 0.0492 0.0849 0.1131 0.1584 0.0935 0.1980 0.2594 0.2152 0.3175 0.3550 0.3398 0.6151 0.5347 0.8993 0.3521 1.2875 1.1997 0.5347 0.9801 0.9431 0.6288 0.5871 0.6793 0.8497 0.8793 1.2797 1.6795 1.9054 1.4104 1.0406 1.2734 1.6515 1.8522 2.0614 1.8196 1.8781 2.3032 1.1628 1.0389 1.3176 1.0628 1.3655 1.3745 1.3735 1.5809 1.3772 1.3449 1.3792 1.3822 1.4590 1.3843 1.3878 1.3120 1.3270 1.3535 1.3313 1.3316 1.3496 1.3458 1.3445 1.3537 1.3964 1.3737 1.3788 1.3869 35.7362 5.0738 5.1217 5.4596 5.3933 5.3952 5.4090 5.4306 5.4274 5.6068 5.7512 5.8342 5.9000 6.0145 6.0801 6.1051 6.1380 6.1163 6.1244 6.1330 6.1498 6.1506 6.1759 6.2451 0.0512 0.5037 0.4546 0.2730 0.1979 0.0872 0.3954 0.6449 0.2705 0.1982 2.1493 3.7336 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