Gaussian 09 GINC-KIMIK2033 CBGUSER 000169970 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 292.2703999999998 0 1 AuxInfo=1/0/N:10,21,22,19,20,14,16,18,15,13,7,6,5,17,9,8,12,11,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3/rA:44SONNCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s5;s1s8;s1s9;s8;s9;s11;s12;s2s13;s15s17;s14;s16s19;s4;s2;s5;s6;s6;s7;s7;s10;s10;s10;s13;s4;s14;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31827.inp" -scrdir="/scratch/" chk=000169970.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000169970 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 21 21 21 22 22 22 11 12 17 22 6 8 9 7 21 32 6 7 10 23 24 25 26 27 11 13 12 14 28 29 30 15 16 17 31 19 33 18 34 20 35 18 36 20 37 38 39 40 41 42 43 44 1.7818 1.7817 1.3609 1.4269 1.4686 1.4178 1.4179 1.4589 1.4558 1.0196 1.539 1.5407 1.533 1.0962 1.097 1.0908 1.0974 1.0957 1.409 1.4121 1.409 1.4122 1.0946 1.0956 1.0954 1.4061 1.4063 1.3976 1.0866 1.3975 1.0849 1.391 1.0884 1.3909 1.0882 1.3866 1.0842 1.3866 1.0862 1.0857 1.0948 1.0944 1.0949 1.0954 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 11 17 6 6 8 7 7 21 6 6 6 7 7 10 3 3 3 5 5 24 4 4 4 5 5 26 3 3 11 3 3 12 5 5 5 28 28 29 1 1 8 1 1 9 8 8 17 9 9 19 11 11 18 12 12 20 2 2 13 15 15 17 14 14 20 16 16 19 4 4 4 39 39 40 2 2 2 42 42 43 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 12 22 8 9 9 21 32 32 7 10 23 10 23 23 5 24 25 24 25 25 5 26 27 26 27 27 11 13 13 12 14 14 28 29 30 29 30 30 8 15 15 9 16 16 17 31 31 19 33 33 18 34 34 20 35 35 13 18 18 17 36 36 20 37 37 19 38 38 39 40 41 40 41 41 42 43 44 43 44 44 101.8256 117.0729 117.4216 117.4023 125.0999 110.8647 109.5954 109.376 113.7886 111.1569 108.9208 109.8414 106.984 105.7446 111.8836 110.9093 114.2354 111.6251 103.9888 103.7748 112.0455 110.0114 108.4815 109.072 109.7501 107.3678 121.0277 121.9714 116.9797 121.0233 121.9757 116.9798 111.8889 110.4421 111.2148 107.1226 108.1542 107.8368 122.4203 116.768 120.7907 122.4242 116.7644 120.7909 121.9847 121.579 116.4261 121.9864 123.0476 114.8506 120.7451 120.7638 118.491 120.7394 120.8331 118.4275 119.9668 120.0453 119.9873 119.5005 116.3689 124.1305 119.9834 119.9634 120.0469 119.5084 120.2166 120.2738 111.5965 109.4192 111.2536 107.859 109.1193 107.4473 111.5548 111.5561 107.1676 112.2647 106.9664 106.9771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 12 12 11 11 22 22 17 17 17 8 8 8 9 9 9 6 6 9 9 6 6 8 8 21 21 21 32 32 32 7 7 7 32 32 32 7 7 7 10 10 10 23 23 23 6 6 6 10 10 10 23 23 23 6 6 6 7 7 7 23 23 23 3 3 13 13 3 3 11 11 3 3 14 14 3 3 12 12 1 1 8 8 1 1 9 9 8 8 31 31 9 9 33 33 11 11 34 34 12 12 35 35 2 2 13 13 14 14 37 37 1 1 1 1 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 11 11 12 12 17 17 22 22 22 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 21 21 21 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20 8 15 9 16 13 18 42 43 44 5 24 25 5 24 25 11 13 11 13 12 14 12 14 5 26 27 5 26 27 39 40 41 39 40 41 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 27 28 29 30 28 29 30 28 29 30 1 15 1 15 17 31 17 31 1 16 1 16 19 33 19 33 18 34 18 34 20 35 20 35 2 18 2 18 20 37 20 37 17 36 17 36 19 38 19 38 15 36 15 36 16 38 16 38 -18.5146 163.1386 18.5097 -163.1272 -179.7139 0.0021 63.2034 -63.2421 179.9739 65.5358 -59.8165 -176.6572 -117.4747 117.173 0.3324 -162.3006 19.4234 20.9664 -157.3096 162.2947 -19.4331 -20.9717 157.3005 178.9391 -59.5498 57.6238 58.1042 179.6153 -63.2111 -61.3852 179.3217 60.7517 59.5795 -59.7137 -178.2837 53.7278 178.6844 -70.0481 178.3623 -56.6811 54.5865 -65.5185 59.4382 170.7057 -174.1954 63.7553 -53.6133 60.4673 -61.582 -178.9507 -53.8531 -175.9024 66.7289 172.0448 52.8113 -66.8809 -61.124 179.6426 59.9503 53.9872 -65.2463 175.0615 2.0661 -179.6521 -179.5749 -1.2932 179.4172 0.6229 1.0749 -177.7193 -2.056 179.6454 179.5886 1.29 -179.4071 -3.5155 -1.0685 174.8231 179.121 -0.8667 0.7455 -179.2422 -179.1399 0.9259 -0.7484 179.3174 179.435 -0.2812 -1.712 178.5718 0.2776 179.3617 -175.9277 3.1564 0.0938 179.9721 -179.9183 -0.0399 -0.0879 -179.6801 179.8479 0.2557 179.9605 0.0921 -0.3236 179.8081 0.3209 179.9129 -178.7625 0.8295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 264 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 44 44 44 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= 16290 NPrTT= 81530 LenC2= 14373 LenP2D= 44727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.64D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00282 0.00348 0.00419 0.00901 0.00926 0.01144 0.01330 0.01418 0.01714 0.01750 0.01770 0.01911 0.01944 0.02043 0.02058 0.02084 0.02093 0.02102 0.02120 0.02184 0.02191 0.02195 0.02204 0.02219 0.02235 0.02239 0.02309 0.02535 0.03636 0.04356 0.04449 0.04697 0.05038 0.05436 0.05452 0.05582 0.05631 0.07002 0.07607 0.09236 0.09742 0.10008 0.10695 0.11680 0.12683 0.12899 0.14524 0.15538 0.15987 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16002 0.16009 0.16029 0.16059 0.16079 0.16123 0.16178 0.16592 0.17457 0.21803 0.21945 0.22019 0.22254 0.22620 0.22986 0.23109 0.23430 0.23669 0.24098 0.24398 0.24524 0.24881 0.25745 0.26770 0.28463 0.28677 0.29412 0.30561 0.31811 0.33982 0.33984 0.34113 0.34169 0.34186 0.34201 0.34220 0.34236 0.34248 0.34267 0.34276 0.34308 0.34431 0.34922 0.35001 0.35029 0.35253 0.35268 0.35341 0.35516 0.35678 0.36331 0.37208 0.37877 0.39101 0.40770 0.40850 0.41176 0.41350 0.42562 0.43337 0.44248 0.44441 0.45451 0.45494 0.46167 0.46726 0.46968 0.47636 0.48638 0.55048 RFO step: Lambda=-8.54254283D-08. 1 2 0.00071812 0.00000031 0.00000157 0.00000156 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3.46974 3.47015 2.65616 2.76650 2.80236 2.69705 2.70347 2.79790 2.78881 1.94631 2.93397 2.92425 2.91831 2.09586 2.09953 2.08547 2.09775 2.11191 2.69446 2.67362 2.69033 2.68734 2.08466 2.09078 2.09388 2.65365 2.66167 2.67426 2.06456 2.66802 2.06768 2.67446 2.06939 2.67255 2.06975 2.67405 2.06532 2.66886 2.07026 2.06870 2.11225 2.08756 2.09037 2.09317 2.09302 2.07859 1.69392 2.04836 2.07776 2.09030 2.08576 1.99456 1.93106 1.94704 1.92956 1.91867 1.89471 1.94523 1.88256 1.89168 1.97818 1.94694 1.87550 1.91565 1.87834 1.86390 1.93702 1.87799 1.96680 1.90368 1.90816 1.86784 2.09701 2.12101 2.06498 2.10196 2.12459 2.05654 1.90939 1.95075 1.93660 1.89840 1.88296 1.88406 2.07356 2.10061 2.10654 2.07168 2.09265 2.11739 2.10561 2.12179 2.05575 2.10955 2.09347 2.08002 2.11260 2.08142 2.08892 2.09719 2.08260 2.10328 1.99872 2.17490 2.10948 2.06630 2.08982 2.12707 2.10366 2.08245 2.09687 2.08097 2.09571 2.10645 1.99637 1.91456 1.90933 1.88796 1.87459 1.87714 1.94350 1.94329 1.83537 1.91142 1.91416 1.91475 -0.67004 2.54653 0.64368 -2.55521 3.11752 -0.00935 1.08303 -1.05569 -3.12822 1.08641 -1.08639 -3.12379 -2.31437 1.79601 -0.24139 -2.72883 0.43413 0.67127 -2.44896 2.70111 -0.45573 -0.70087 2.42549 -3.04018 -0.95864 1.09630 1.02788 3.10942 -1.11882 -0.97630 -3.10093 1.12712 1.23055 -0.89408 -2.94922 1.15007 -2.94345 -0.92127 -2.97819 -0.78852 1.23366 -0.91168 1.27799 -2.98302 -2.95539 1.26173 -0.77524 1.18830 -0.87777 -2.91474 -0.88622 -2.95229 1.29392 -3.01852 1.16103 -0.94300 -0.87279 -2.97642 1.20274 1.19629 -0.90734 -3.01137 0.11718 -3.09965 -3.04510 0.02126 3.13509 0.00226 0.01448 -3.11835 -0.06689 3.13284 3.08936 0.00591 3.11722 -0.04328 -0.03923 3.08345 3.02358 -0.09429 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0.00007 0.00006 -0.00008 0.00015 -0.00007 -0.00004 0.00004 0.00001 -0.00007 0.00001 0.00006 -0.00008 0.00003 0.00005 -0.00001 -0.00005 0.00007 0.00001 -0.00002 0.00002 0.00001 -0.00006 0.00006 0.00005 -0.00005 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00005 -0.00005 -0.00001 0.00008 0.00001 0.00001 -0.00019 -0.00012 0.00031 0.00014 -0.00035 -0.00036 0.00040 0.00037 0.00039 -0.00018 -0.00003 -0.00014 -0.00079 -0.00064 -0.00075 -0.00016 -0.00026 0.00044 0.00035 0.00028 0.00046 -0.00032 -0.00014 0.00030 0.00041 0.00033 0.00028 0.00040 0.00031 -0.00036 -0.00036 -0.00033 -0.00031 -0.00032 -0.00029 0.00032 0.00021 0.00031 0.00040 0.00029 0.00040 0.00022 0.00011 0.00021 -0.00003 -0.00002 -0.00010 -0.00006 -0.00005 -0.00012 0.00006 0.00007 0.00000 0.00004 0.00005 -0.00002 0.00020 0.00021 0.00015 0.00015 0.00016 0.00010 -0.00014 -0.00020 -0.00005 -0.00011 0.00029 0.00003 0.00019 -0.00006 -0.00009 0.00007 -0.00026 -0.00010 -0.00015 0.00005 0.00002 0.00022 -0.00011 0.00005 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0.00006 -0.00001 -0.00006 0.00007 -0.00004 0.00018 -0.00014 0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00005 -0.00004 -0.00001 0.00005 -0.00005 -0.00003 0.00009 -0.00005 0.00002 0.00002 0.00001 -0.00010 0.00009 0.00001 -0.00004 0.00003 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00006 -0.00004 -0.00004 0.00005 0.00004 0.00004 0.00033 0.00033 -0.00023 -0.00026 -0.00028 -0.00027 0.00033 0.00033 0.00033 -0.00013 0.00020 0.00009 0.00015 0.00048 0.00037 -0.00002 -0.00012 -0.00028 -0.00038 0.00012 0.00018 0.00037 0.00043 0.00005 0.00013 0.00004 0.00012 0.00019 0.00010 -0.00054 -0.00059 -0.00056 -0.00060 -0.00064 -0.00061 0.00054 0.00026 0.00033 0.00066 0.00038 0.00046 0.00037 0.00009 0.00016 -0.00057 -0.00051 -0.00062 -0.00055 -0.00050 -0.00060 -0.00044 -0.00039 -0.00049 -0.00062 -0.00069 -0.00076 -0.00034 -0.00041 -0.00048 -0.00037 -0.00044 -0.00051 -0.00009 -0.00010 0.00001 0.00000 0.00017 -0.00001 0.00007 -0.00011 -0.00008 -0.00004 -0.00014 -0.00010 -0.00003 0.00014 0.00004 0.00020 -0.00005 0.00004 -0.00005 0.00005 0.00011 0.00004 0.00008 0.00001 -0.00008 -0.00009 0.00009 0.00009 0.00006 0.00006 -0.00011 -0.00011 0.00003 0.00016 -0.00007 0.00006 0.00002 -0.00009 0.00009 -0.00002 0.00003 -0.00010 0.00004 -0.00009 -0.00008 0.00003 -0.00008 0.00003 3.46994 3.47032 2.65637 2.76665 2.80227 2.69698 2.70332 2.79789 2.78879 1.94627 2.93406 2.92413 2.91827 2.09588 2.09945 2.08548 2.09772 2.11185 2.69445 2.67358 2.69026 2.68738 2.08462 2.09071 2.09391 2.65364 2.66167 2.67423 2.06459 2.66798 2.06770 2.67444 2.06938 2.67252 2.06973 2.67399 2.06529 2.66884 2.07025 2.06868 2.11220 2.08752 2.09034 2.09314 2.09299 2.07857 1.69398 2.04824 2.07770 2.09030 2.08587 1.99458 1.93103 1.94700 1.92987 1.91846 1.89466 1.94527 1.88258 1.89156 1.97814 1.94685 1.87561 1.91548 1.87848 1.86397 1.93692 1.87792 1.96676 1.90382 1.90825 1.86782 2.09712 2.12093 2.06494 2.10211 2.12450 2.05648 1.90959 1.95070 1.93647 1.89838 1.88282 1.88422 2.07355 2.10056 2.10660 2.07167 2.09259 2.11746 2.10558 2.12197 2.05561 2.10956 2.09347 2.08000 2.11258 2.08140 2.08897 2.09715 2.08259 2.10333 1.99867 2.17486 2.10956 2.06625 2.08984 2.12709 2.10367 2.08235 2.09696 2.08098 2.09567 2.10648 1.99638 1.91455 1.90931 1.88799 1.87458 1.87713 1.94345 1.94324 1.83533 1.91147 1.91420 1.91479 -0.66971 2.54685 0.64345 -2.55547 3.11724 -0.00962 1.08336 -1.05535 -3.12789 1.08629 -1.08619 -3.12370 -2.31422 1.79649 -0.24102 -2.72885 0.43400 0.67099 -2.44934 2.70122 -0.45554 -0.70050 2.42591 -3.04013 -0.95851 1.09634 1.02799 3.10961 -1.11872 -0.97684 -3.10152 1.12656 1.22995 -0.89473 -2.94983 1.15061 -2.94319 -0.92094 -2.97752 -0.78813 1.23412 -0.91131 1.27808 -2.98286 -2.95595 1.26122 -0.77586 1.18775 -0.87826 -2.91534 -0.88666 -2.95268 1.29343 -3.01915 1.16033 -0.94376 -0.87313 -2.97683 1.20226 1.19592 -0.90779 -3.01188 0.11709 -3.09975 -3.04509 0.02126 3.13526 0.00225 0.01455 -3.11846 -0.06696 3.13280 3.08923 0.00580 3.11720 -0.04314 -0.03919 3.08365 3.02353 -0.09425 -0.04166 3.12375 -3.05201 0.07345 0.03072 -3.12700 3.12487 -0.03085 -0.02499 3.10248 0.03645 -3.12668 -3.08654 0.03351 0.02515 -3.11449 -3.14036 0.00318 -0.03386 3.11827 3.12405 -0.00700 3.13687 -0.00672 0.01089 -3.13270 0.00071 3.13169 -3.11916 0.01182 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000013 0.003388 0.000718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.211896e-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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 21 21 21 22 22 22 11 12 17 22 6 8 9 7 21 32 6 7 10 23 24 25 26 27 11 13 12 14 28 29 30 15 16 17 31 19 33 18 34 20 35 18 36 20 37 38 39 40 41 42 43 44 1.8361 1.8363 1.4056 1.464 1.4829 1.4272 1.4306 1.4806 1.4758 1.0299 1.5526 1.5474 1.5443 1.1091 1.111 1.1036 1.1101 1.1176 1.4258 1.4148 1.4237 1.4221 1.1032 1.1064 1.108 1.4043 1.4085 1.4152 1.0925 1.4119 1.0942 1.4153 1.0951 1.4143 1.0953 1.415 1.0929 1.4123 1.0955 1.0947 1.1178 1.1047 1.1062 1.1077 1.1076 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 11 17 6 6 8 7 7 21 6 6 6 7 7 10 3 3 3 5 5 24 4 4 4 5 5 26 3 3 11 3 3 12 5 5 5 28 28 29 1 1 8 1 1 9 8 8 17 9 9 19 11 11 18 12 12 20 2 2 13 15 15 17 14 14 20 16 16 19 4 4 4 39 39 40 2 2 2 42 42 43 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 12 22 8 9 9 21 32 32 7 10 23 10 23 23 5 24 25 24 25 25 5 26 27 26 27 27 11 13 13 12 14 14 28 29 30 29 30 30 8 15 15 9 16 16 17 31 31 19 33 33 18 34 34 20 35 35 13 18 18 17 36 36 20 37 37 19 38 38 39 40 41 40 41 41 42 43 44 43 44 44 97.0543 117.3623 119.0469 119.7651 119.505 114.2801 110.6416 111.5569 110.5554 109.9316 108.5591 111.4533 107.863 108.3852 113.3415 111.5517 107.4582 109.7586 107.6212 106.7936 110.9829 107.6008 112.6892 109.0726 109.3297 107.0191 120.1498 121.5247 118.3145 120.4337 121.73 117.8308 109.3997 111.7697 110.9592 108.7705 107.8859 107.9488 118.8063 120.3561 120.696 118.6986 119.9003 121.3174 120.6428 121.5697 117.7857 120.8682 119.9469 119.1762 121.0433 119.2565 119.6864 120.1602 119.3243 120.5091 114.5182 124.6124 120.864 118.3902 119.7378 121.8719 120.531 119.3154 120.142 119.2309 120.0754 120.6908 114.3837 109.696 109.3967 108.1721 107.4059 107.552 111.3545 111.3422 105.1588 109.5162 109.6732 109.7071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 12 12 11 11 22 22 17 17 17 8 8 8 9 9 9 6 6 9 9 6 6 8 8 21 21 21 32 32 32 7 7 7 32 32 32 7 7 7 10 10 10 23 23 23 6 6 6 10 10 10 23 23 23 6 6 6 7 7 7 23 23 23 3 3 13 13 3 3 11 11 3 3 14 14 3 3 12 12 1 1 8 8 1 1 9 9 8 8 31 31 9 9 33 33 11 11 34 34 12 12 35 35 2 2 13 13 14 14 37 1 1 1 1 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 11 11 12 12 17 17 22 22 22 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 21 21 21 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 8 15 9 16 13 18 42 43 44 5 24 25 5 24 25 11 13 11 13 12 14 12 14 5 26 27 5 26 27 39 40 41 39 40 41 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 27 28 29 30 28 29 30 28 29 30 1 15 1 15 17 31 17 31 1 16 1 16 19 33 19 33 18 34 18 34 20 35 20 35 2 18 2 18 20 37 20 37 17 36 17 36 19 38 19 38 15 36 15 36 16 38 16 -38.3903 145.9052 36.8799 -146.4026 178.6205 -0.5359 62.0528 -60.4864 -179.2338 62.2469 -62.2457 -178.9801 -132.6036 102.9038 -13.8306 -156.3503 24.8737 38.461 -140.315 154.762 -26.1111 -40.1568 138.9701 -174.1896 -54.926 62.8135 58.8931 178.1566 -64.1038 -55.9378 -177.6703 64.579 70.5053 -51.2271 -168.9778 65.894 -168.6471 -52.7849 -170.6375 -45.1786 70.6835 -52.2357 73.2232 -170.9147 -169.3312 72.2918 -44.4179 68.0845 -50.2924 -167.0021 -50.7769 -169.1538 74.1364 -172.9487 66.522 -54.0298 -50.0069 -170.5362 68.9119 68.5423 -51.987 -172.5388 6.7138 -177.5969 -174.4713 1.218 179.6273 0.1295 0.8295 -178.6683 -3.8323 179.4987 177.0075 0.3385 178.6037 -2.4799 -2.2476 176.6687 173.2385 -5.4026 -2.3841 178.9749 -174.8737 4.2063 1.7559 -179.1641 179.0464 -1.7624 -1.4372 177.754 2.0851 -179.1489 -176.8395 1.9265 1.4394 -178.4565 -179.9253 0.1788 -1.9411 178.669 178.9899 -0.3999 179.7274 -0.379 0.6215 -179.4849 0.0454 179.4314 -178.7103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 292.2703999999998 AuxInfo=1/0/N:10,21,22,19,20,14,16,18,15,13,7,6,5,17,9,8,12,11,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3/rA:44SONNCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s5;s1s8;s1s9;s8;s9;s11;s12;s2s13;s15s17;s14;s16s19;s4;s2;s5;s6;s6;s7;s7;s10;s10;s10;s13;s4;s14;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.932388 0.000000 3.108908 4.863343 0.000000 5.750589 6.502682 4.306296 0.000000 5.070125 5.108185 2.492025 2.487814 0.000000 4.534233 5.069752 1.468575 3.865178 1.539036 0.000000 4.778235 6.103198 2.983927 1.458864 1.540671 2.579760 0.000000 2.802091 3.692085 1.417837 4.648276 3.065739 2.466744 3.614277 0.000000 2.802118 6.137517 1.417866 5.012280 3.541835 2.466515 3.608687 2.516441 0.000000 6.585964 5.913415 3.842363 2.964802 1.532958 2.534093 2.515330 4.479624 4.794202 0.000000 1.781751 4.153513 2.460680 5.296326 4.229589 3.756422 4.392965 1.408983 2.990927 5.720353 0.000000 1.781697 6.608505 2.460677 5.649339 4.620245 3.756244 4.387820 2.990880 1.409013 5.994041 2.765902 0.000000 4.081737 2.388607 2.474812 4.973358 3.234026 2.874932 4.175580 1.412139 3.772304 4.383575 2.405142 4.385643 0.000000 4.081763 7.221727 2.474912 5.615271 4.066802 2.874674 4.166415 3.772339 1.412165 4.985431 4.385689 2.405190 4.862516 0.000000 2.721879 3.644800 3.748046 6.094280 5.201911 4.898672 5.427592 2.447624 4.386089 6.631836 1.406141 4.066591 2.770045 5.768011 0.000000 2.721874 7.973044 3.748173 6.670649 5.800175 4.898565 5.419911 4.386142 2.447754 7.077143 4.066655 1.406259 5.768068 2.770150 5.264113 0.000000 4.571613 1.360943 3.759191 5.820642 4.435352 4.262862 5.256346 2.457249 4.950333 5.524796 2.792616 5.300681 1.397563 6.135011 2.399347 6.662573 0.000000 4.035797 2.379984 4.256368 6.330874 5.290385 5.105188 5.800623 2.838586 5.199493 6.551573 2.431435 5.173993 2.410974 6.517833 1.390983 6.452365 1.386560 0.000000 4.571616 8.482535 3.759250 6.643695 5.371086 4.262571 5.245379 4.950310 2.457260 6.247707 5.300676 2.792673 6.134957 1.397526 6.662473 2.399438 7.338773 7.567397 0.000000 4.035670 8.814634 4.256367 7.114811 6.116932 5.104911 5.790339 5.199387 2.838557 7.188038 5.173888 2.431389 6.517719 2.410967 6.452179 1.390892 7.567324 7.541081 1.386644 0.000000 5.988346 7.650308 5.173946 1.455755 3.782234 4.977095 2.400064 5.542240 5.585278 4.304207 5.911901 5.956133 6.084142 6.159914 6.703942 6.778319 6.859720 7.141957 6.961077 7.241934 0.000000 6.688417 1.426937 6.118798 7.568488 6.427498 6.449823 7.299956 4.835072 7.322603 7.245742 4.975375 7.615454 3.673229 8.481169 4.096375 8.946789 2.378233 2.705518 9.687760 9.896844 8.617622 0.000000 5.058399 4.185987 2.779177 2.656268 1.096178 2.159706 2.135864 2.809229 4.048180 2.112703 3.921221 4.971293 2.613799 4.821821 4.642207 6.270892 3.615407 4.521439 6.152246 6.775317 4.012246 5.453349 0.000000 5.183348 4.656408 2.123714 4.674128 2.194668 1.097037 3.532744 2.766349 3.182191 2.777627 4.155942 4.471115 2.718753 3.488830 5.134168 5.615674 4.063002 5.101297 4.870558 5.782424 5.905156 6.074762 2.514809 0.000000 5.077853 6.132883 2.159058 4.161503 2.090448 1.090753 2.822394 3.416669 2.582420 2.638389 4.602622 3.960199 3.945813 2.428907 5.841940 4.864195 5.339868 6.149875 3.730913 4.777441 5.149420 7.523530 3.003218 1.721356 0.000000 5.194747 7.051652 3.358867 2.104337 2.163981 2.849166 1.097383 4.300740 3.628318 2.754222 5.080065 4.466099 4.996192 3.828996 6.244937 5.277047 6.177853 6.722546 4.756017 5.405282 2.651036 8.295020 3.044628 3.848418 2.657423 0.000000 3.767312 5.917388 2.600793 2.083833 2.171452 2.780880 1.095728 3.074293 3.081078 3.468044 3.566509 3.572828 3.901246 3.911743 4.628925 4.638434 4.894404 5.202321 4.907048 5.214451 2.611633 7.031461 2.507245 3.792321 3.171201 1.767126 0.000000 7.171194 6.174702 4.669149 2.657903 2.190728 3.494556 2.789504 5.127995 5.661174 1.094615 6.273202 6.758345 4.927751 5.949825 7.058430 7.864936 5.900696 6.899130 7.183168 8.052318 3.990671 7.409829 2.428056 3.758184 3.680327 3.144514 3.796207 0.000000 7.041091 5.586368 4.116394 3.967163 2.173319 2.727430 3.475020 4.646645 5.170585 1.095552 5.990045 6.444688 4.288321 5.322610 6.816786 7.565096 5.388261 6.564766 6.635964 7.649337 5.353833 6.941929 2.481429 2.516279 2.905935 3.754626 4.314035 1.761973 0.000000 6.944151 6.905002 4.188539 3.333134 2.182930 2.850654 2.770299 5.091413 4.863420 1.095410 6.307328 6.106334 5.201905 4.761928 7.354775 7.024742 6.434159 7.411708 5.897641 6.937905 4.455736 8.263188 3.043243 3.202738 2.508538 2.555969 3.769865 1.773498 1.770690 0.000000 4.983046 2.569409 2.745948 4.962291 2.919911 2.577380 4.179040 2.186776 4.114618 3.756571 3.409240 4.997539 1.086620 4.965361 3.854927 6.346189 2.117930 3.369276 6.317719 6.910604 6.230570 3.988467 2.346204 2.092418 3.600726 4.933383 4.184321 4.344772 3.445146 4.604752 0.000000 5.688071 5.812617 4.410014 1.019574 2.678137 4.085056 2.040958 4.435501 5.301642 3.277530 5.013180 5.865208 4.565644 6.094555 5.604112 7.003545 5.214922 5.698377 7.196834 7.599181 2.035584 6.779413 2.410721 4.771839 4.611162 2.950099 2.391097 2.871020 4.118550 3.910520 4.618490 0.000000 4.994656 7.277432 2.770979 5.653599 3.862521 2.613770 4.221640 4.134264 2.200527 4.485570 5.012787 3.415257 4.984687 1.084935 6.359932 3.850282 6.334748 6.925640 2.098705 3.354854 6.356202 8.613534 4.711414 3.043663 1.878382 3.810285 4.240759 5.517403 4.700403 4.151997 4.847966 6.174698 0.000000 2.842022 4.513213 4.631918 6.804147 6.152630 5.871045 6.203761 3.436263 5.054519 7.614662 2.174267 4.453037 3.858307 6.437117 1.088385 5.470567 3.376914 2.136297 7.174522 6.762953 7.236626 4.704550 5.618299 6.170862 6.763746 6.989871 5.307637 8.006797 7.858124 8.308095 4.942774 6.308745 7.138596 0.000000 2.843217 8.516951 4.632538 7.344691 6.685204 5.871374 6.197761 5.055267 3.436659 8.020290 4.454020 2.174933 6.437828 3.858190 5.471555 1.088179 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8.327551 7.826914 8.884606 4.340936 7.422132 2.518903 9.236099 2.521194 0.000000 5.373532 8.241853 5.278946 2.188449 4.259194 5.221060 2.793053 5.723518 5.749473 5.089995 5.861597 5.862909 6.513781 6.582773 6.755896 6.752028 7.303824 7.431629 7.359519 7.443220 1.117755 9.275334 4.464400 6.241606 5.265392 3.039969 2.670869 4.778116 6.086131 5.387603 6.793842 2.581746 6.885954 7.150348 7.125190 8.246734 8.133098 8.257998 0.000000 6.785298 8.438719 6.289006 2.120647 4.615078 5.931675 3.427039 6.599478 7.038550 5.010657 6.904088 7.345239 7.066463 7.853960 7.631567 8.361736 7.748630 8.029740 8.787847 9.026709 1.104687 9.401356 4.682072 6.792087 6.088487 3.696112 3.805235 4.335889 5.936027 5.425399 7.189675 2.389322 7.972841 8.108421 8.797278 8.757810 9.515185 9.896518 1.799969 0.000000 6.642990 8.792446 5.767449 2.117979 4.149695 5.245172 2.777275 6.451144 6.308506 4.448336 6.933217 6.758526 7.075012 6.853784 7.926627 7.635511 8.029078 8.436576 7.691167 8.057747 1.106174 9.942951 4.633386 6.157494 5.092069 2.505001 3.242269 3.969789 5.519008 4.510910 7.080956 2.983901 6.899523 8.487097 8.187606 9.311667 8.286088 8.876360 1.792408 1.783530 0.000000 6.896411 2.133323 6.471563 7.639983 6.663009 6.869451 7.587052 5.150739 7.597982 7.344217 5.184421 7.857865 4.097245 8.712893 4.235909 9.123459 2.780705 2.878135 9.884188 10.077328 8.835751 1.107659 5.622618 6.650442 7.970203 8.622527 7.522192 7.586460 6.891622 8.351214 4.505824 6.793157 8.793835 4.773187 9.486014 2.390468 10.762447 11.076155 8.959962 9.009352 9.732027 0.000000 6.928292 2.133109 6.447650 8.577044 7.167856 6.979397 8.225735 5.134111 7.384761 7.894761 5.172582 7.639623 4.076153 8.361276 4.215749 8.775385 2.769354 2.863323 9.431444 9.626816 9.827324 1.107579 6.265356 6.604133 8.034636 9.187168 8.064257 8.360696 7.356099 8.779947 4.473905 7.846600 8.439401 4.752883 9.146479 2.383767 10.246682 10.566695 9.884273 10.166373 10.649586 1.809236 0.000000 7.920578 2.048228 6.897559 8.381596 7.002533 7.062000 8.192137 5.725075 8.047820 7.404683 6.100778 8.545436 4.420257 8.950319 5.364459 9.791868 3.329327 3.958485 10.165287 10.555356 9.717011 1.099943 6.069998 6.564776 8.136476 9.125849 8.273607 7.748559 6.714291 8.340648 4.450266 7.653647 8.839606 6.063569 10.290123 3.688870 10.919301 11.560846 9.972427 9.955150 10.497210 1.804749 1.805059 0.000000 0.2622245 0.2066602 0.1517186 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= 262 262 262 262 262 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 16290 NPrTT= 81530 LenC2= 14279 LenP2D= 44232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.32D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 262 262 262 262 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1280.14869875100 -1280.22816279065 -0.079464039648 -1280.48377875985 -0.255615969202 -1280.46043455158 0.023344208276 -1280.58175361306 -0.121319061480 -1280.58374234956 -0.001988736504 -1280.58401562485 -0.000273275286 -1280.58415088725 -0.000135262407 -1280.58415580114 -0.000004913889 -1280.58436846507 -0.000212663930 -1280.58436894541 -0.000000480335 -1280.58436889743 0.000000047975 -1280.58436924251 -0.000000345078 -1280.58436925650 -0.000000013991 -1280.58436925684 -0.000000000342 -1280.58436925702 -0.000000000177 -1280.58436925695 0.000000000070 -1280.58436926 17 1.276270520201e+03 -6.905604697274e+03 2.395410701351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.65327793e-01 8.60410856e-02 -3.40013204e-04 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 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004365617 0.007845009 0.027184185 0.007261673 -0.022739537 -0.028720121 -0.005965329 -0.008850450 -0.009439142 -0.001874981 -0.012387295 -0.008416985 0.009429367 -0.013455398 0.004245095 0.004287161 -0.012393364 0.003192478 0.002758464 0.010678423 -0.009802428 -0.000998409 0.002429629 -0.003645081 0.005409734 0.002640544 -0.001601478 0.001882459 0.001599320 -0.006548062 0.011749601 0.006343111 0.003952000 -0.012336453 0.004794896 -0.001466634 -0.003354198 -0.009947983 -0.013222787 -0.002009993 -0.002529889 -0.010185395 -0.013113760 0.000334425 -0.001150622 0.007059554 0.003964745 0.006134857 -0.007466437 0.007488879 0.011651777 0.002560791 0.014864153 0.019375665 -0.002863486 -0.004587520 -0.006182163 -0.014989536 0.006606815 0.003938075 0.003452371 -0.009177092 0.005691246 0.019069099 -0.001770707 -0.004555000 0.007993274 0.003740310 0.003784105 0.007844395 -0.000593275 -0.004047600 -0.009781809 0.007805066 0.001994650 -0.006658548 -0.003663407 -0.000442690 -0.004377822 0.015737289 0.003141523 -0.000427371 -0.002620235 0.005195244 0.003504165 0.000933801 -0.007995411 -0.007156693 -0.002825043 -0.001539059 -0.001240766 -0.002831274 -0.003149806 0.010693053 -0.000506356 -0.000827919 0.005893021 -0.004925320 -0.002290271 -0.003462885 0.003256442 0.003319719 0.003228308 0.003316909 0.004640058 0.006133322 -0.000509587 -0.000653261 -0.003583143 -0.002184862 -0.004498120 -0.005379281 0.003101084 0.001885944 -0.005569686 0.010611871 0.010892007 0.001746174 -0.005624375 0.004632786 -0.005425574 -0.000444464 -0.002314993 -0.000024091 0.002309031 0.008956369 -0.000494486 0.008250593 0.004035615 0.000964367 -0.004084917 -0.005148372 0.028720121 0.007787779 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1280.60871575038 -1280.60873975656 -0.000024006185 -1280.60863410344 0.000105653126 -1280.60863383729 0.000000266142 -1280.60863485040 -0.000001013108 -1280.60863504513 -0.000000194731 -1280.60863509643 -0.000000051299 -1280.60863509780 -0.000000001371 -1280.60863509787 -0.000000000071 -1280.60863509787 0.000000000000 -1280.60863509784 0.000000000035 -1280.60863510 11 1.275010395386e+03 -6.848586785950e+03 2.367853385761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.092358 -18.792881 -14.032644 -13.971174 -9.966095 -9.955125 -9.953827 -9.952016 -9.935281 -9.934070 -9.931312 -9.912653 -9.909148 -9.907500 -9.906960 -9.906923 -9.905568 -9.903707 -9.903323 -9.902744 -9.901268 -9.875400 -7.693760 -5.716791 -5.712326 -5.702732 -0.968328 -0.883580 -0.809691 -0.783256 -0.778876 -0.730399 -0.716450 -0.692632 -0.685569 -0.666593 -0.645997 -0.626521 -0.614596 -0.606328 -0.568396 -0.564497 -0.546302 -0.542686 -0.511647 -0.506932 -0.490931 -0.468735 -0.441836 -0.435790 -0.432525 -0.422309 -0.416452 -0.413239 -0.406005 -0.398990 -0.397962 -0.389157 -0.387011 -0.374687 -0.366128 -0.361407 -0.355885 -0.347972 -0.344874 -0.335501 -0.335124 -0.328379 -0.320515 -0.316084 -0.311855 -0.303247 -0.295400 -0.289731 -0.285152 -0.281946 -0.278586 -0.261956 -0.246751 -0.229102 -0.210632 -0.188593 -0.163179 -0.154786 -0.042691 -0.038466 -0.036272 -0.017168 0.011793 0.034081 0.042698 0.070890 0.079051 0.090620 0.092775 0.096403 0.102419 0.105381 0.112990 0.115069 0.118286 0.129715 0.133570 0.136934 0.142212 0.142869 0.147507 0.150329 0.158044 0.159387 0.166978 0.169999 0.173916 0.180588 0.184303 0.186567 0.189284 0.197013 0.199642 0.208969 0.215734 0.219195 0.226672 0.230011 0.232165 0.239689 0.245187 0.245877 0.255314 0.261431 0.271161 0.273761 0.280443 0.286012 0.288611 0.297022 0.300148 0.301464 0.310706 0.313426 0.322582 0.329097 0.337176 0.340173 0.346133 0.350915 0.355167 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-0.00948 -0.00780 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74105 1.22734 0.97813 1.00699 1.07738 0.88055 1.78889 1.81151 1.79507 0.21209 0.20894 0.21157 0.58121 0.86607 0.65547 0.28451 0.93488 0.51691 1.13233 0.85936 0.94492 0.90291 0.96332 1.25044 1.21550 0.15100 0.43612 0.41653 1.15909 0.83112 0.80263 0.77856 0.94506 0.98802 1.16140 0.06322 0.18395 0.37496 1.15936 0.83103 0.83489 0.74992 0.93518 1.10570 0.99853 0.14964 0.33086 0.20946 1.17433 0.81405 0.72487 0.55892 0.89831 0.85192 0.86335 0.13335 0.00244 0.01902 1.17433 0.81414 0.72933 0.68899 0.95661 0.79197 0.88277 0.20027 0.06375 0.14677 1.17435 0.81421 0.72979 0.64308 0.87959 0.88436 0.85853 0.13550 0.16541 0.09926 1.17437 0.81394 0.76147 0.31733 0.85473 0.83826 0.88263 -0.11540 0.06319 -0.15395 1.17438 0.81396 0.76239 0.31433 0.83310 0.83010 0.90879 0.00722 0.06554 -0.19651 1.17424 0.81430 0.72297 0.70586 0.91229 0.89536 0.89954 0.21663 0.18859 0.19652 1.17434 0.81390 0.73309 0.67879 0.86470 0.87929 0.85381 0.11298 0.21728 0.08859 1.17439 0.81387 0.73858 0.66502 0.87276 0.88112 0.83102 0.13132 0.19508 0.04305 1.17425 0.81404 0.74231 0.54871 0.89427 0.87443 0.88767 0.07456 0.24623 0.22322 1.17434 0.81409 0.74955 0.52869 0.88889 0.85565 0.88373 0.04080 0.23061 0.17444 1.17437 0.81404 0.75091 0.55123 0.90113 0.83565 0.87933 -0.04493 0.18873 0.21426 1.17438 0.81407 0.75362 0.53521 0.87682 0.83907 0.89913 0.01188 0.18577 0.17948 1.17447 0.81395 0.77461 0.32897 0.82004 0.85810 0.85056 -0.07554 0.08111 0.03078 1.17429 0.81415 0.74288 0.53874 0.92699 0.85145 0.86696 0.13311 0.21172 0.13672 1.17441 0.81413 0.75403 0.53230 0.88804 0.82486 0.89299 0.11597 0.12520 0.11663 1.17439 0.81419 0.75302 0.52685 0.89677 0.84082 0.87348 0.15856 0.18123 0.03547 1.17429 0.81442 0.73351 0.68035 0.89599 0.91699 0.86091 0.18934 0.20315 0.15924 1.17435 0.81431 0.74822 0.68648 0.74596 0.92953 0.95939 0.09595 0.17767 0.20392 0.51621 0.25377 0.51488 0.27107 0.51498 0.26831 0.51508 0.29290 0.51192 0.26244 0.50600 0.23563 0.51141 0.28122 0.51064 0.29331 0.51258 0.21407 0.50617 0.24423 0.51702 0.24044 0.51428 0.24197 0.51424 0.23955 0.51493 0.23974 0.51591 0.25739 0.51542 0.25360 0.51066 0.29440 0.51324 0.26753 0.51327 0.26306 0.51182 0.26793 0.51157 0.26693 0.51306 0.24288 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 37 38 39 40 41 42 43 44 S O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.221427 -0.272440 -0.288008 -0.304573 -0.040554 -0.448922 -0.384089 0.563436 0.486698 -0.726309 -0.416771 -0.346213 -0.479696 -0.340776 -0.264720 -0.269421 0.342955 -0.397019 -0.238573 -0.254785 -0.628190 -0.535778 0.230020 0.214053 0.216710 0.192017 0.225632 0.258365 0.207367 0.196048 0.273347 0.249599 0.242540 0.243751 0.246207 0.245335 0.226703 0.230976 0.194939 0.219231 0.223669 0.220251 0.221500 0.244061 0.00000 5.85201944e-01 1.71917966e-01 -1.61653716e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4874 0.4370 -0.4109 1.6038 -115.0914 -143.1874 -135.2605 5.3200 6.1711 2.0342 16.0884 -12.0076 -4.0808 5.3200 6.1711 2.0342 108.5232 37.6707 -54.5329 -2.4631 60.1150 -25.6147 -2.9743 -11.4128 4.7732 -1.1160 -4298.6958 -4242.5274 -1582.1012 103.3829 103.3636 57.3542 47.6367 116.3336 30.8500 -1387.6382 -1096.3491 -874.6228 23.8788 14.0306 10.8038 0 -1280.6086351 4.301E-9 2.252E-5 11.9613232,-8.9273597,-3.0339635,3.9553268,4.5880476,1.5124075 C01 [X(C18H22N2O1S1)] 0.5852019 0.171918 -0.1616537 @ -0.000011483 0.000005152 0.000033004 0.000027014 -0.000055687 -0.000049657 -0.000001127 0.000019739 -0.000027184 0.000009222 0.000000912 0.000000894 -0.000037284 -0.000008047 0.000055704 -0.000009407 0.000041161 -0.000043507 0.000009190 0.000001702 -0.000026260 -0.000018506 -0.000005223 0.000008161 0.000066895 -0.000016547 0.000043121 0.000036087 0.000022547 0.000001287 0.000056792 -0.000014214 -0.000027975 -0.000048561 -0.000013663 -0.000057327 -0.000029026 0.000008098 0.000000569 -0.000013543 0.000004367 -0.000015932 0.000007473 0.000012584 0.000011273 -0.000019548 0.000018891 0.000003682 -0.000092530 0.000035630 0.000066857 0.000007223 -0.000011341 -0.000021149 -0.000000641 -0.000000373 0.000005866 0.000021747 -0.000013081 -0.000008033 -0.000004115 0.000009272 0.000003316 0.000054375 0.000048865 0.000034197 0.000009202 -0.000006052 -0.000004477 0.000000098 -0.000002349 0.000027349 -0.000004232 -0.000000714 -0.000008728 0.000008132 0.000001731 0.000018243 0.000003181 -0.000023316 0.000000273 0.000001526 0.000001477 -0.000016026 -0.000000143 -0.000004299 0.000021205 -0.000011390 -0.000004851 0.000009535 0.000020307 -0.000004447 -0.000004534 -0.000022453 0.000003042 0.000000280 -0.000000743 -0.000010438 -0.000002933 -0.000006080 -0.000003412 -0.000002178 -0.000001459 -0.000007580 -0.000009762 -0.000010710 -0.000001314 0.000006748 0.000010226 -0.000008590 -0.000006088 0.000002546 -0.000003448 -0.000002950 0.000009918 -0.000011241 -0.000008931 -0.000007543 0.000000917 -0.000007279 0.000005118 0.000006828 0.000001953 -0.000006989 -0.000004647 -0.000008710 -0.000005817 -0.000012566 -0.000000195 -0.000002944 0.000004525 0.000006298 292.2703999999998 AuxInfo=1/0/N:10,21,22,19,20,14,16,18,15,13,7,6,5,17,9,8,12,11,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3/rA:44SONNCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s5;s1s8;s1s9;s8;s9;s11;s12;s2s13;s15s17;s14;s16s19;s4;s2;s5;s6;s6;s7;s7;s10;s10;s10;s13;s4;s14;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000169970 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H22N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.2703999999998 0 1 AuxInfo=1/0/N:10,21,22,19,20,14,16,18,15,13,7,6,5,17,9,8,12,11,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3/rA:44SONNCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s5;s1s8;s1s9;s8;s9;s11;s12;s2s13;s15s17;s14;s16s19;s4;s2;s5;s6;s6;s7;s7;s10;s10;s10;s13;s4;s14;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32555.inp" -scrdir="/scratch/" chk=000169970-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 000169970 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000235 0.000058 0.080053 0.023284 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.970877e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1925.1143673701 272 628 272 84 84 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 44 44 44 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 0 0 0 0 0 0 0 0 292.2703999999998 AuxInfo=1/0/N:10,21,22,19,20,14,16,18,15,13,7,6,5,17,9,8,12,11,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3/rA:44SONNCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s5;s1s8;s1s9;s8;s9;s11;s12;s2s13;s15s17;s14;s16s19;s4;s2;s5;s6;s6;s7;s7;s10;s10;s10;s13;s4;s14;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.043967 0.000000 3.054979 4.851267 0.000000 5.521281 6.707661 4.354243 0.000000 4.928899 5.155772 2.536559 2.495513 0.000000 4.441239 5.096349 1.482945 3.853974 1.552588 0.000000 4.696413 6.330717 3.089145 1.480586 1.547448 2.547990 0.000000 2.815546 3.691348 1.427214 4.743019 3.118065 2.508241 3.800643 0.000000 2.812414 6.016947 1.430613 5.273354 3.722598 2.520361 3.913500 2.468757 0.000000 6.463901 5.777535 3.869519 3.078347 1.544303 2.535768 2.554901 4.466485 4.985128 0.000000 1.836107 4.214158 2.472686 5.333398 4.248605 3.785253 4.557949 1.425846 2.962611 5.701110 0.000000 1.836322 6.559787 2.477259 5.839725 4.747698 3.789834 4.643010 2.977934 1.423661 6.149194 2.751640 0.000000 4.125454 2.372596 2.479971 5.149180 3.323411 2.938183 4.404055 1.414820 3.682615 4.343329 2.438939 4.346760 0.000000 4.127836 6.956258 2.491759 6.071781 4.362621 2.969748 4.610761 3.684435 1.422079 5.322220 4.330240 2.437107 4.681127 0.000000 2.819445 3.754995 3.759769 6.195919 5.248631 4.945329 5.649494 2.459510 4.320950 6.613502 1.404252 4.015844 2.814136 5.642753 0.000000 2.816838 7.840718 3.772880 6.996471 5.999738 4.959477 5.778148 4.345977 2.468845 7.331181 4.019599 1.408492 5.675866 2.820210 5.147575 0.000000 4.644231 1.405580 3.772639 6.013948 4.523573 4.337382 5.511493 2.458729 4.856315 5.479216 2.812706 5.248909 1.415155 5.935344 2.430994 6.536302 0.000000 4.143913 2.497508 4.289386 6.508040 5.378491 5.189217 6.073209 2.862434 5.130912 6.534262 2.454510 5.132304 2.461625 6.356826 1.415261 6.328605 1.415044 0.000000 4.646055 8.190982 3.781633 7.171675 5.689447 4.359428 5.732752 4.864134 2.464931 6.641980 5.235636 2.811918 5.946688 1.411856 6.508397 2.438324 7.113378 7.370914 0.000000 4.136991 8.590713 4.289792 7.589701 6.400643 5.195025 6.247867 5.140351 2.859278 7.546575 5.120585 2.446539 6.375081 2.452308 6.309566 1.414250 7.381936 7.368496 1.412300 0.000000 6.010286 8.051785 5.378845 1.475775 3.839567 5.028916 2.483342 5.846878 6.040758 4.380757 6.213275 6.390463 6.440581 6.797065 7.092617 7.377044 7.266944 7.583171 7.706769 7.976593 0.000000 6.923198 1.463968 6.178068 7.839271 6.519878 6.529498 7.605375 4.907639 7.275678 7.136569 5.123149 7.651370 3.715016 8.272220 4.298853 8.887990 2.451608 2.885427 9.445398 9.730490 9.122654 0.000000 4.772168 4.268250 2.724282 2.650612 1.109083 2.176403 2.162765 2.752419 4.086271 2.166878 3.797177 4.947739 2.682682 4.962777 4.566282 6.302114 3.675738 4.529521 6.308181 6.889788 4.079783 5.562499 0.000000 5.190630 4.696318 2.154982 4.676880 2.193440 1.111023 3.503110 2.846208 3.154347 2.661978 4.249385 4.486464 2.809539 3.380339 5.246456 5.613187 4.180262 5.241842 4.777466 5.741515 5.955062 6.158581 2.601518 0.000000 4.845283 6.178284 2.097378 4.123869 2.160049 1.103586 2.695761 3.402443 2.546257 2.833184 4.547491 3.866914 3.997934 2.531889 5.815956 4.815471 5.404838 6.194544 3.813946 4.797259 5.095274 7.616168 3.067878 1.777858 0.000000 5.359038 7.253142 3.625719 2.101997 2.179338 2.883545 1.110083 4.605408 4.185897 2.713935 5.412957 4.997743 5.256470 4.568214 6.599586 5.956420 6.461379 7.070801 5.575940 6.204047 2.676705 8.579415 3.074850 3.805292 2.593487 0.000000 3.674390 6.335548 2.638138 2.172007 2.188247 2.664466 1.117573 3.335505 3.234672 3.506145 3.828169 3.709533 4.248388 4.121147 4.999898 4.828897 5.315039 5.653113 5.131981 5.440757 2.819256 7.563818 2.591232 3.742049 2.819418 1.790943 0.000000 6.998821 6.253057 4.695540 2.673284 2.175672 3.490153 2.713795 5.173119 5.831840 1.103156 6.286220 6.883138 5.026827 6.264036 7.113910 8.085034 6.015606 7.007587 7.551573 8.380280 3.897962 7.513547 2.549348 3.723018 3.776477 2.889649 3.788213 0.000000 6.916024 5.228278 4.172546 4.008235 2.208242 2.856745 3.521763 4.572043 5.372295 1.106390 5.896663 6.597767 4.124474 5.676656 6.672348 7.810907 5.169863 6.379186 7.045171 8.010076 5.382809 6.575916 2.478298 2.541798 3.331591 3.780424 4.368119 1.796253 0.000000 6.878518 6.677464 4.181705 3.611898 2.199266 2.743615 2.890618 5.052984 5.055675 1.108033 6.306337 6.296025 5.087704 5.109388 7.348405 7.337616 6.331195 7.376458 6.334510 7.355420 4.697566 8.078291 3.095826 2.871103 2.601321 2.609964 3.814716 1.787596 1.790926 0.000000 5.007670 2.527265 2.747934 5.168012 3.040211 2.651867 4.392405 2.194036 4.016160 3.718534 3.445341 4.953474 1.092520 4.758424 3.905589 6.249134 2.153539 3.432248 6.106021 6.754068 6.558417 3.988233 2.533472 2.171948 3.700012 5.127989 4.483412 4.484311 3.292255 4.433832 0.000000 5.299461 6.064525 4.383426 1.029943 2.706840 4.076917 2.080397 4.451309 5.432472 3.441374 4.921258 5.897764 4.730792 6.405764 5.592677 7.142496 5.396417 5.812472 7.551970 7.884479 2.087017 7.087712 2.420111 4.824670 4.582047 2.972655 2.509683 3.042161 4.176966 4.200872 4.863065 0.000000 4.996655 6.894386 2.734302 6.085373 4.128682 2.672927 4.612357 3.981349 2.184724 4.806744 4.907749 3.435040 4.713173 1.094172 6.180102 3.913346 6.047668 6.692653 2.167195 3.435609 6.927764 8.276507 4.832484 2.828522 2.090779 4.467158 4.381788 5.818445 5.061386 4.471163 4.536132 6.479743 0.000000 2.937821 4.662412 4.632432 6.875611 6.182211 5.902091 6.404901 3.445706 4.983656 7.594469 2.161984 4.384210 3.909140 6.312712 1.095072 5.329780 3.426714 2.176522 7.013610 6.602260 7.615006 4.967513 5.517368 6.276511 6.705278 7.345782 5.650218 8.046341 7.713567 8.316881 5.000577 6.247199 6.968710 0.000000 2.931757 8.398512 4.642617 7.608339 6.840643 5.911112 6.508101 5.008958 3.452867 8.236109 4.390617 2.166682 6.348425 3.915288 5.337391 1.095266 7.046802 6.627557 3.436619 2.184599 7.867966 9.327894 7.052432 6.595136 5.828644 6.742370 5.480778 8.929197 8.738692 8.298918 7.036755 7.686994 5.008211 5.293397 0.000000 4.990861 2.799892 5.382070 7.363851 6.373190 6.258533 7.053473 3.955209 6.191985 7.469143 3.438231 6.103153 3.461215 7.413890 2.175300 7.234479 2.197733 1.092920 8.385704 8.316431 8.405191 2.595200 5.460254 6.267400 7.277209 8.080172 6.646621 7.876383 7.259225 8.357606 4.341694 6.588459 7.758476 2.499725 7.435142 0.000000 5.741364 8.977593 4.658850 7.899768 6.355556 5.001430 6.441768 5.799537 3.450387 7.123043 6.275155 3.907400 6.779109 2.169828 7.536853 3.434708 7.984120 8.332172 1.095535 2.179140 8.418697 10.260752 7.067065 5.296362 4.313031 6.140602 5.956926 8.059071 7.493581 6.669967 6.812272 8.361472 2.481862 8.069109 4.348847 9.348082 0.000000 4.994070 9.620648 5.384435 8.560301 7.460479 6.262478 7.239011 6.207873 3.953961 8.576531 6.100859 3.437850 7.440072 3.446948 7.227046 2.179498 8.406875 8.327180 2.184309 1.094708 8.846378 10.725329 7.972593 6.791474 5.802504 7.127527 6.419754 9.402013 9.055903 8.327551 7.826915 8.884606 4.340936 7.422131 2.518903 9.236099 2.521194 0.000000 5.373532 8.241853 5.278947 2.188449 4.259194 5.221060 2.793054 5.723518 5.749473 5.089995 5.861597 5.862909 6.513782 6.582774 6.755896 6.752029 7.303824 7.431630 7.359519 7.443220 1.117755 9.275334 4.464401 6.241606 5.265393 3.039969 2.670869 4.778116 6.086131 5.387603 6.793842 2.581746 6.885953 7.150347 7.125189 8.246734 8.133098 8.257999 0.000000 6.785299 8.438719 6.289006 2.120646 4.615077 5.931674 3.427039 6.599477 7.038550 5.010657 6.904088 7.345239 7.066463 7.853961 7.631566 8.361736 7.748630 8.029740 8.787847 9.026708 1.104686 9.401355 4.682072 6.792087 6.088488 3.696112 3.805235 4.335889 5.936027 5.425398 7.189675 2.389321 7.972840 8.108420 8.797277 8.757810 9.515185 9.896518 1.799969 0.000000 6.642990 8.792446 5.767449 2.117979 4.149694 5.245171 2.777275 6.451144 6.308505 4.448336 6.933216 6.758526 7.075012 6.853784 7.926626 7.635511 8.029078 8.436576 7.691166 8.057746 1.106174 9.942951 4.633386 6.157494 5.092069 2.505000 3.242269 3.969789 5.519007 4.510909 7.080955 2.983901 6.899522 8.487097 8.187605 9.311667 8.286088 8.876359 1.792408 1.783531 0.000000 6.896411 2.133322 6.471562 7.639983 6.663009 6.869451 7.587052 5.150739 7.597981 7.344216 5.184420 7.857866 4.097244 8.712893 4.235909 9.123459 2.780705 2.878135 9.884188 10.077328 8.835751 1.107659 5.622617 6.650443 7.970203 8.622527 7.522192 7.586460 6.891622 8.351214 4.505824 6.793158 8.793835 4.773187 9.486013 2.390468 10.762447 11.076155 8.959962 9.009351 9.732027 0.000000 6.928293 2.133108 6.447649 8.577044 7.167856 6.979397 8.225735 5.134111 7.384761 7.894760 5.172582 7.639624 4.076153 8.361276 4.215750 8.775385 2.769355 2.863323 9.431444 9.626816 9.827324 1.107579 6.265356 6.604134 8.034635 9.187169 8.064257 8.360697 7.356099 8.779946 4.473905 7.846600 8.439401 4.752883 9.146479 2.383767 10.246682 10.566695 9.884273 10.166372 10.649586 1.809236 0.000000 7.920579 2.048228 6.897559 8.381596 7.002533 7.062000 8.192137 5.725075 8.047820 7.404683 6.100779 8.545437 4.420257 8.950320 5.364460 9.791869 3.329328 3.958485 10.165288 10.555356 9.717011 1.099943 6.069998 6.564777 8.136476 9.125850 8.273608 7.748559 6.714291 8.340647 4.450266 7.653647 8.839606 6.063569 10.290123 3.688871 10.919301 11.560847 9.972427 9.955149 10.497210 1.804749 1.805059 0.000000 C18H22N2OS 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 0 0 0 0 0 0 0 0 292.2703999999998 AuxInfo=1/0/N:10,21,22,19,20,14,16,18,15,13,7,6,5,17,9,8,12,11,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3/rA:44SONNCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s5;s1s8;s1s9;s8;s9;s11;s12;s2s13;s15s17;s14;s16s19;s4;s2;s5;s6;s6;s7;s7;s10;s10;s10;s13;s4;s14;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2622245 0.2066602 0.1517186 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= 16290 NPrTT= 81530 LenC2= 14279 LenP2D= 44232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.32D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 261 262 262 262 262 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1280.22386300094 -1280.30149672090 -0.077633719960 -1280.52727365165 -0.225776930756 -1280.51171980106 0.015553850591 -1280.60530494597 -0.093585144907 -1280.60826557342 -0.002960627455 -1280.60849067201 -0.000225098586 -1280.60861537184 -0.000124699829 -1280.60862063361 -0.000005261770 -1280.60867620067 -0.000055567062 -1280.60867642196 -0.000000221286 -1280.60867654747 -0.000000125519 -1280.60867683713 -0.000000289660 -1280.60867685534 -0.000000018205 -1280.60867685597 -0.000000000632 -1280.60867685602 -0.000000000046 -1280.60867685610 -0.000000000085 -1280.60867685605 0.000000000055 -1280.60867686 18 1.275010178284e+03 -6.848586150771e+03 2.367852928261e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680134. IVT= 244306 IEndB= 244306 NGot= 939524096 MDV= 250017035 LenX= 250017035 LenY= 249942610 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= 37128 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699448765. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 6.55D+02 9.49D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 8.30D+01 1.48D+00. 132 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 1.21D+00 1.36D-01. 132 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 6.17D-04 1.58D-03. 83 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 8.41D-08 1.50D-05. 10 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 6.03D-12 1.40D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 2.03D-15 4.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 624 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.327 -19.729 189.892 -12.701 -26.990 201.257 564.883 -45.974 304.609 -24.724 -89.409 408.237 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4959.500S Thu Sep 7 08:15:35 2017 -88.09238 -18.79288 -14.03264 -13.97118 -9.96611 -9.95513 -9.95382 -9.95202 -9.93529 -9.93407 -9.93133 -9.91266 -9.90915 -9.90750 -9.90696 -9.90693 -9.90558 -9.90371 -9.90334 -9.90274 -9.90126 -9.87539 -7.69377 -5.71681 -5.71234 -5.70275 -0.96833 -0.88358 -0.80969 -0.78326 -0.77888 -0.73040 -0.71645 -0.69264 -0.68557 -0.66659 -0.64600 -0.62652 -0.61460 -0.60633 -0.56840 -0.56450 -0.54631 -0.54269 -0.51165 -0.50694 -0.49094 -0.46874 -0.44184 -0.43579 -0.43253 -0.42231 -0.41645 -0.41324 -0.40601 -0.39899 -0.39796 -0.38916 -0.38701 -0.37469 -0.36613 -0.36141 -0.35589 -0.34797 -0.34487 -0.33550 -0.33513 -0.32838 -0.32052 -0.31608 -0.31186 -0.30325 -0.29540 -0.28973 -0.28515 -0.28195 -0.27859 -0.26196 -0.24676 -0.22910 -0.21064 -0.18860 -0.16319 -0.15479 -0.04269 -0.03847 -0.03628 -0.01717 0.01179 0.03407 0.04269 0.07089 0.07905 0.09062 0.09277 0.09641 0.10243 0.10538 0.11298 0.11507 0.11828 0.12971 0.13357 0.13694 0.14221 0.14287 0.14751 0.15033 0.15804 0.15938 0.16697 0.17000 0.17392 0.18059 0.18431 0.18657 0.18928 0.19701 0.19964 0.20898 0.21574 0.21920 0.22667 0.23000 0.23218 0.23970 0.24519 0.24588 0.25532 0.26142 0.27116 0.27374 0.28043 0.28601 0.28860 0.29701 0.30016 0.30146 0.31072 0.31342 0.32258 0.32909 0.33719 0.34018 0.34612 0.35093 0.35517 0.36211 0.36743 0.36869 0.37644 0.37978 0.38378 0.38734 0.39075 0.39102 0.39566 0.40653 0.40856 0.41165 0.41782 0.42345 0.42537 0.43690 0.44300 0.45312 0.45772 0.45900 0.47583 0.48112 0.49044 0.49757 0.50693 0.51399 0.52068 0.54281 0.55776 0.56282 0.57219 0.58284 0.58697 0.59766 0.60873 0.61937 0.62450 0.63657 0.65779 0.67036 0.67239 0.69860 0.70694 0.72589 0.73595 0.75972 0.76300 0.77253 0.79879 0.80549 0.83074 0.83597 0.84510 0.85983 0.86644 0.87988 0.89721 0.92376 0.93168 0.94458 0.95506 0.97307 0.97901 0.99065 0.99800 1.00838 1.02293 1.04137 1.04420 1.04744 1.05934 1.06889 1.07657 1.08812 1.09298 1.11398 1.12624 1.12935 1.14036 1.14137 1.17274 1.17883 1.18925 1.19883 1.21061 1.24427 1.24936 1.26507 1.28938 1.32523 1.33061 1.35409 1.39452 1.46636 1.48151 1.53341 1.59569 1.79089 5.13881 5.16813 5.26420 7.51429 22.27436 22.33939 22.50021 22.51258 22.54209 22.56066 22.56647 22.57431 22.60062 22.62708 22.65161 22.66133 22.67283 22.69042 22.69492 22.71777 22.78011 22.79271 31.51370 31.58162 41.55958 191.78216 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 37 38 39 40 41 42 43 44 S O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.221353 -0.272415 -0.288048 -0.304539 -0.040560 -0.448802 -0.384137 0.563379 0.486690 -0.726249 -0.416469 -0.346156 -0.479807 -0.340871 -0.264673 -0.269430 0.342896 -0.397002 -0.238566 -0.254815 -0.628222 -0.535840 0.230036 0.213979 0.216693 0.192026 0.225630 0.258350 0.207337 0.196017 0.273364 0.249618 0.242520 0.243748 0.246220 0.245361 0.226687 0.230990 0.194934 0.219242 0.223673 0.220263 0.221526 0.244070 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O N N C C C C C C C C C C C C C C C C C C 0.221353 -0.272415 -0.288048 -0.054921 0.189476 -0.018130 0.033519 0.563379 0.486690 -0.064544 -0.416469 -0.346156 -0.206443 -0.098351 -0.020925 -0.023210 0.342896 -0.151641 -0.011879 -0.023826 0.009628 0.150019 0.00000 -5.92060661e-01 -1.81585970e-01 -1.21600377e-01 3.17327190e+02 -1.97288394e+01 1.89892047e+02 -1.27008693e+01 -2.69895358e+01 2.01257104e+02 -8.1674 -5.4602 0.0008 0.0013 0.0015 6.9321 21.4803 30.8345 39.6300 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0289 30.6147 39.6117 52.7897 78.8401 86.7898 92.4544 113.1060 126.7149 137.7280 181.0204 199.9711 214.6825 221.4622 230.1123 235.7869 247.0348 273.9322 289.6586 313.3069 323.0814 349.3253 361.0472 381.6441 400.9908 425.4022 442.3699 443.6592 470.7447 485.4196 526.1678 544.4101 588.9967 603.3766 608.0699 642.0587 670.4452 688.2665 699.8463 714.2697 728.1681 752.0792 788.0781 805.8513 836.0344 846.3089 858.8082 889.6028 912.0358 919.4808 927.1934 940.4866 950.9763 969.5960 970.7096 1008.8141 1026.7914 1028.7020 1043.6264 1071.1901 1088.8246 1100.0540 1112.5232 1127.0629 1128.7090 1139.6461 1146.7712 1158.5328 1161.5226 1173.2658 1175.5360 1186.3636 1233.7261 1250.4308 1256.8903 1263.2389 1278.9219 1295.8414 1320.6802 1341.4083 1359.6021 1368.2011 1373.4590 1381.2513 1388.1109 1422.1772 1429.3179 1436.4339 1439.8257 1448.3369 1459.0192 1465.4809 1466.1009 1466.8823 1474.8276 1479.6207 1483.0806 1484.7934 1489.3308 1496.0351 1570.3840 1577.9080 1591.0254 1615.7409 2874.7677 2882.4657 2947.6503 2958.4706 2968.5230 2973.5114 2992.6429 3012.1806 3045.7986 3055.8319 3063.4832 3072.6108 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