Gaussian 09 GINC-KIMIK2071 CBGUSER 000264886 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 407.65749999999974 0 1 AuxInfo=1/0/N:29,27,26,16,18,28,20,25,23,22,14,15,17,21,13,24,19,1,12,11,10,9,8,7,6,5,4,3,2/CRV:6.3,7.3,8.3,9.3,10.3,14.3,16.3,17.3,19.2,20.2,21.2,23.1,24.1,25.1/rA:48ClOOOOO1O1O1NN2N2N2CCCCCCC3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s4s13;s2s13;s14;s2s9s16;s5s15;s9s11;s9s10;s10s19;s3s6;s4s7;s1s12s21;s5s8;s22;s23;s11s12;s25;s13;s14;s15;s16;s16;s17;s18;s18;s20;s26;s26;s26;s27;s27;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7292.inp" -scrdir="/scratch/" chk=000264886.chk nprocshared=4 mem=3GB #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 000264886 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 35 16 16 16 16 16 16 16 14 14 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 2 2 2 2 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 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 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 R47 R48 R49 R50 1 2 2 3 3 4 4 5 5 6 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 19 20 21 22 23 25 26 26 26 27 27 27 28 29 29 29 24 15 17 13 22 14 23 18 25 22 23 25 17 19 20 20 21 19 28 24 28 14 15 30 16 31 18 32 17 33 34 35 36 37 21 38 24 26 27 29 39 40 41 42 43 44 45 46 47 48 1.7022 1.4485 1.4489 1.4521 1.3978 1.4632 1.3901 1.4539 1.3842 1.2063 1.2049 1.2092 1.4733 1.4008 1.4365 1.3357 1.4057 1.3688 1.3556 1.3502 1.3819 1.541 1.5431 1.1236 1.525 1.1163 1.5363 1.118 1.5308 1.1121 1.1112 1.1212 1.1065 1.1086 1.4514 1.0855 1.4114 1.4795 1.4841 1.484 1.1009 1.113 1.1006 1.1025 1.1034 1.1031 1.1038 1.1022 1.1048 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 A83 A84 A85 A86 A87 A88 15 13 14 18 17 17 19 20 19 24 3 3 3 14 14 15 4 4 4 13 13 16 2 2 2 13 13 18 14 14 14 17 17 33 2 2 2 9 9 16 5 5 5 15 15 36 9 9 11 9 9 10 10 10 19 3 3 6 4 4 7 1 1 12 5 5 8 22 22 22 39 39 40 23 23 23 42 42 43 11 11 12 25 25 25 46 46 47 2 3 4 5 9 9 9 10 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 17 22 23 25 19 20 20 21 28 28 14 15 30 15 30 30 13 16 31 16 31 31 13 18 32 18 32 32 17 33 34 33 34 34 9 16 35 16 35 35 15 36 37 36 37 37 11 21 21 10 38 38 19 24 24 6 26 26 7 27 27 12 21 21 8 29 29 39 40 41 40 41 41 42 43 44 43 44 44 12 45 45 46 47 48 47 48 48 114.5452 117.5062 117.9742 118.0469 126.1744 127.4299 106.1716 106.0985 113.8351 118.9255 105.1802 108.5487 109.4418 114.1156 109.9968 109.4062 102.5914 109.1 108.8274 113.5216 111.1399 111.2194 113.8145 101.0681 107.5289 114.0749 108.6852 111.3803 109.7431 108.8727 110.4519 110.9945 110.9072 105.7946 101.7741 109.5685 109.5769 112.0124 110.4754 112.8547 105.981 105.1851 111.29 111.3013 112.5959 110.1722 130.148 105.5854 124.2538 112.346 120.8152 126.8356 109.7741 134.2315 115.9943 120.425 108.4975 131.069 120.8631 108.571 130.5655 118.643 120.9125 120.4445 121.4951 108.7203 129.7844 113.1702 109.031 111.633 106.7544 108.6871 107.2884 112.8125 110.7781 110.7859 107.5264 107.7392 106.9485 126.5462 117.6144 115.8394 111.0176 110.426 112.7699 107.0124 108.0062 107.3656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D111 D112 D113 D114 D115 D116 D117 D118 17 17 17 15 15 15 22 22 22 13 13 23 23 23 14 14 25 25 25 18 18 19 19 19 20 20 20 17 17 20 20 17 17 19 19 21 21 20 20 28 28 19 19 28 28 24 24 3 3 3 15 15 15 30 30 30 3 3 3 14 14 14 30 30 30 4 4 4 13 13 13 31 31 31 2 2 2 13 13 13 32 32 32 14 14 14 33 33 33 34 34 34 9 9 11 11 10 10 19 19 3 3 3 6 6 6 4 4 4 7 7 7 5 5 5 8 8 8 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 15 15 15 17 17 17 13 13 13 22 22 14 14 14 23 23 18 18 18 25 25 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 19 19 28 28 24 24 28 28 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 21 21 21 21 24 24 24 24 26 26 26 26 26 26 27 27 27 27 27 27 29 29 29 29 29 29 13 18 32 9 16 35 14 15 30 6 26 13 16 31 7 27 15 36 37 8 29 2 16 35 2 16 35 11 21 11 21 10 38 10 38 9 38 19 24 9 21 12 45 1 21 11 45 4 16 31 4 16 31 4 16 31 2 18 32 2 18 32 2 18 32 17 33 34 17 33 34 17 33 34 5 36 37 5 36 37 5 36 37 2 9 35 2 9 35 2 9 35 10 24 10 24 1 12 1 12 39 40 41 39 40 41 42 43 44 42 43 44 46 47 48 46 47 48 -50.6472 -173.3772 69.7931 -179.0466 62.2402 -62.0863 115.3419 -122.1386 -2.7916 -8.2676 170.7802 154.6597 -84.6698 36.8469 0.6001 -179.5904 -124.7018 117.3109 -1.9808 -1.9762 178.1467 127.699 -115.3453 11.3917 -46.0977 70.8581 -162.4049 4.9022 -176.3865 179.7763 -1.5123 176.3224 -3.0603 1.5332 -177.8495 -0.8293 178.5082 -0.1736 179.9015 178.7911 0.2928 -0.2536 179.7779 -179.8527 0.0965 0.0673 -179.9637 -162.7979 79.6284 -46.6367 78.3475 -39.2261 -165.4912 -45.0395 -162.6131 71.1218 -78.8637 36.4155 161.3479 38.061 153.3402 -81.7273 161.767 -82.9538 41.9786 -63.6799 174.654 58.9013 50.0437 -71.6224 172.6248 176.2668 54.6006 -61.1521 -158.4544 -44.6189 79.6566 78.9961 -167.1684 -42.8929 -44.4907 69.3448 -166.3797 -60.5438 -172.7102 61.8497 59.8429 -52.3234 -177.7636 177.1454 64.979 -60.4611 1.0967 -178.9632 179.905 -0.1549 -0.1842 179.8677 179.8944 -0.0537 22.4257 -96.215 145.4268 -158.6634 82.6959 -35.6623 3.4572 -117.1413 124.3351 -176.758 62.6435 -55.8801 130.4243 -111.0502 9.0644 -49.4393 69.0861 -170.7993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 288 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 48 48 48 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= 23436 NPrTT= 119981 LenC2= 18728 LenP2D= 56849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.30D-03 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00076 0.00166 0.00269 0.00356 0.00602 0.00726 0.00804 0.00898 0.01071 0.01258 0.01618 0.01682 0.01690 0.01738 0.02012 0.02083 0.02110 0.02363 0.02514 0.02680 0.02911 0.03123 0.03236 0.03646 0.03945 0.04168 0.04327 0.04365 0.04444 0.04706 0.04970 0.05040 0.05060 0.05298 0.05640 0.05748 0.06251 0.07007 0.07102 0.07375 0.07406 0.07467 0.07516 0.07788 0.07833 0.07857 0.08058 0.08316 0.08571 0.09682 0.10987 0.11106 0.13461 0.13944 0.15194 0.15561 0.15935 0.15954 0.16005 0.16014 0.16026 0.16048 0.16079 0.16286 0.16503 0.16610 0.17213 0.19220 0.20017 0.20633 0.22755 0.23332 0.23756 0.24123 0.24762 0.24920 0.24938 0.24964 0.25000 0.25009 0.25027 0.25073 0.25485 0.25633 0.26569 0.27162 0.28363 0.28785 0.29013 0.29333 0.31201 0.31480 0.31753 0.31897 0.32002 0.32319 0.32411 0.32511 0.32782 0.32980 0.33173 0.33252 0.33285 0.33355 0.33404 0.33436 0.33492 0.33615 0.33663 0.34146 0.34251 0.34304 0.34889 0.35008 0.35342 0.35618 0.36146 0.36832 0.36980 0.38608 0.38911 0.40429 0.42153 0.42529 0.42849 0.44448 0.46840 0.47103 0.48507 0.49938 0.52232 0.53375 0.54242 0.55671 0.94212 0.99407 1.01916 RFO step: Lambda=-1.97717505D-08. 1 2 3 0.00142446 0.00000273 0.00000000 0.00000263 0.00000007 0.00000007 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 R47 R48 R49 R50 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 A81 A82 A83 A84 A85 A86 A87 A88 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 D111 D112 D113 D114 D115 D116 D117 D118 3.41805 2.79627 2.78858 2.80941 2.67741 2.83062 2.66953 2.80491 2.66468 2.36205 2.35913 2.36407 2.75755 2.63865 2.65777 2.53907 2.65702 2.56207 2.57775 2.53989 2.59613 2.91210 2.91084 2.08682 2.90789 2.08554 2.89785 2.09898 2.91066 2.08889 2.08505 2.09583 2.08128 2.08314 2.71878 2.05436 2.66867 2.84485 2.85303 2.84897 2.07924 2.09045 2.07975 2.08247 2.08862 2.07771 2.06430 2.07978 2.09033 2.07910 1.95022 2.03766 2.02515 2.04797 2.19234 2.23344 1.85599 1.81926 1.96525 2.07301 1.86283 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0.00001 0.00002 0.00003 0.00003 -0.00001 -0.00001 -0.00004 -0.00031 -0.00028 -0.00029 0.00014 0.00011 -0.00008 -0.00007 0.00004 -0.00005 0.00002 0.00030 0.00032 0.00029 -0.00011 -0.00014 0.00041 0.00043 0.00040 0.00030 0.00032 0.00030 -0.00004 -0.00003 0.00004 0.00006 0.00006 0.00007 -0.00003 -0.00002 -0.00001 -0.00002 0.00005 -0.00001 0.00001 0.00000 -0.00005 0.00019 0.00009 -0.00014 0.00013 -0.00011 0.00016 0.00003 0.00006 0.00013 0.00000 0.00003 0.00014 0.00002 0.00005 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00007 -0.00007 -0.00007 -0.00004 -0.00006 -0.00005 -0.00006 -0.00008 -0.00007 -0.00005 -0.00006 -0.00005 -0.00001 -0.00002 0.00003 0.00006 0.00005 0.00010 0.00001 0.00000 0.00005 -0.00007 -0.00002 -0.00005 -0.00001 -0.00009 0.00014 -0.00015 0.00008 0.00174 0.00180 0.00172 0.00172 0.00178 0.00169 -0.00018 -0.00011 -0.00001 -0.00011 -0.00003 0.00006 -0.00030 -0.00033 -0.00033 -0.00033 -0.00037 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0.00011 -0.00004 -0.00013 0.00000 0.00014 -0.00018 0.00009 0.00005 -0.00022 -0.00009 0.00035 0.00001 0.00001 -0.00002 -0.00001 0.00006 0.00000 -0.00005 -0.00005 0.00005 0.00005 0.00001 0.00007 -0.00008 -0.00006 -0.00005 -0.00095 -0.00093 -0.00092 0.00025 0.00026 -0.00069 -0.00071 -0.00071 -0.00015 -0.00012 0.00069 0.00075 0.00070 -0.00016 -0.00009 0.00060 0.00060 0.00058 0.00040 0.00041 0.00038 -0.00014 -0.00014 0.00003 0.00002 0.00012 0.00011 -0.00004 -0.00006 0.00005 0.00006 -0.00003 -0.00001 -0.00005 -0.00004 0.00004 0.00008 0.00005 -0.00008 0.00002 -0.00002 -0.00011 -0.00003 -0.00009 -0.00012 -0.00004 -0.00010 -0.00012 -0.00004 -0.00010 -0.00003 0.00001 -0.00004 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00007 0.00002 0.00001 -0.00004 0.00004 0.00003 -0.00002 -0.00016 -0.00020 -0.00018 -0.00020 -0.00024 -0.00022 -0.00019 -0.00023 -0.00021 0.00002 0.00002 0.00003 0.00014 0.00013 0.00014 0.00006 0.00006 0.00007 0.00001 -0.00001 0.00000 -0.00001 -0.00007 0.00005 -0.00005 0.00008 0.00431 0.00443 0.00423 0.00432 0.00445 0.00424 0.00541 0.00573 0.00521 0.00544 0.00577 0.00525 -0.00114 -0.00117 -0.00107 -0.00106 -0.00109 -0.00099 3.41806 2.79628 2.78857 2.80937 2.67741 2.83064 2.66953 2.80490 2.66468 2.36206 2.35912 2.36407 2.75757 2.63862 2.65778 2.53907 2.65701 2.56208 2.57774 2.53989 2.59615 2.91210 2.91077 2.08682 2.90790 2.08553 2.89789 2.09898 2.91068 2.08889 2.08505 2.09581 2.08127 2.08314 2.71877 2.05435 2.66868 2.84485 2.85304 2.84899 2.07928 2.09044 2.07971 2.08254 2.08860 2.07766 2.06430 2.07980 2.09032 2.07909 1.95024 2.03766 2.02519 2.04799 2.19232 2.23346 1.85600 1.81926 1.96524 2.07300 1.86284 1.90895 1.90591 1.94293 1.92159 1.92046 1.82363 1.91239 1.89516 1.95780 1.93834 1.93250 1.95812 1.81773 1.90559 1.98910 1.86371 1.92952 1.91950 1.88614 1.92008 1.91293 1.93038 1.89408 1.84710 1.92469 1.92289 1.96955 1.86530 1.93173 1.87880 1.87557 1.92152 1.92176 1.93937 1.92520 2.23771 1.83676 2.20866 1.98211 2.12496 2.17563 1.93055 2.35811 1.99452 2.13884 1.92839 2.21526 2.13627 1.92560 2.22121 2.06204 2.10433 2.11682 2.14596 1.92777 2.20885 1.94644 1.87832 1.91958 1.89298 1.93384 1.89080 1.93308 1.91321 1.91377 1.87663 1.92581 1.90072 2.20809 2.04534 2.02975 1.91781 1.88346 1.94408 1.88950 1.93285 1.89449 -1.00921 3.11450 1.05324 -3.07875 1.06913 -1.06832 2.00009 -2.17920 -0.07670 -0.05629 3.04766 2.69344 -1.48890 0.62380 -0.00743 3.11978 -2.20648 2.00722 -0.09003 -0.04215 3.06403 2.12063 -2.05617 0.07116 -0.95604 1.15034 -3.00551 0.05124 -3.10152 3.13951 -0.01325 3.09725 -0.01249 0.01065 -3.09909 -0.00286 3.10580 -0.00595 3.13922 3.13496 0.00678 -0.00775 3.13485 -3.13715 0.00337 0.00306 -3.13952 -2.98902 1.22395 -0.94898 1.21218 -0.85803 -3.03096 -0.92246 -2.99267 1.11758 -1.16325 0.89710 3.03283 0.89104 2.95139 -1.19606 3.02634 -1.19650 0.93923 -1.09731 3.09828 1.03314 0.91973 -1.16786 3.05019 3.09590 1.00830 -1.05683 -3.13025 -1.09067 1.04768 1.01367 3.05326 -1.09158 -1.08551 0.95407 3.09243 -1.01507 -3.07656 1.11718 1.05614 -1.00535 -3.09480 -3.13940 1.08230 -1.00715 0.01230 -3.13206 -3.14021 -0.00140 -0.00881 3.13388 3.13646 -0.00404 0.49591 -1.57825 2.64860 -2.68538 1.52365 -0.53269 0.77278 -1.29518 2.90225 -2.38407 1.83115 -0.25460 2.64016 -1.58623 0.49162 -0.53842 1.51837 -2.68696 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.007748 0.001424 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.223199e-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 R47 R48 R49 R50 1 2 2 3 3 4 4 5 5 6 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 19 20 21 22 23 25 26 26 26 27 27 27 28 29 29 29 24 15 17 13 22 14 23 18 25 22 23 25 17 19 20 20 21 19 28 24 28 14 15 30 16 31 18 32 17 33 34 35 36 37 21 38 24 26 27 29 39 40 41 42 43 44 45 46 47 48 1.8088 1.4797 1.4757 1.4867 1.4168 1.4979 1.4127 1.4843 1.4101 1.2499 1.2484 1.251 1.4592 1.3963 1.4064 1.3436 1.406 1.3558 1.3641 1.3441 1.3738 1.541 1.5403 1.1043 1.5388 1.1036 1.5335 1.1107 1.5403 1.1054 1.1034 1.1091 1.1014 1.1023 1.4387 1.0871 1.4122 1.5054 1.5098 1.5076 1.1003 1.1062 1.1006 1.102 1.1052 1.0995 1.0924 1.1006 1.1062 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 A83 A84 A85 A86 A87 A88 15 13 14 18 17 17 19 20 19 24 3 3 3 14 14 15 4 4 4 13 13 16 2 2 2 13 13 18 14 14 14 17 17 33 2 2 2 9 9 16 5 5 5 15 15 36 9 9 11 9 9 10 10 10 19 3 3 6 4 4 7 1 1 12 5 5 8 22 22 22 39 39 40 23 23 23 42 42 43 11 11 12 25 25 25 46 46 47 2 3 4 5 9 9 9 10 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 17 22 23 25 19 20 20 21 28 28 14 15 30 15 30 30 13 16 31 16 31 31 13 18 32 18 32 32 17 33 34 33 34 34 9 16 35 16 35 35 15 36 37 36 37 37 11 21 21 10 38 38 19 24 24 6 26 26 7 27 27 12 21 21 8 29 29 39 40 41 40 41 41 42 43 44 43 44 44 12 45 45 46 47 48 47 48 48 111.7395 116.7493 116.0328 117.3403 125.6116 127.9667 106.3406 104.2359 112.6005 118.7749 106.732 109.375 109.201 111.3214 110.1007 110.0338 104.4813 109.5779 108.5859 112.1746 111.0595 110.7205 112.191 104.1479 109.1826 113.9656 106.7819 110.5561 109.98 108.0606 110.013 109.6056 110.6046 108.5236 105.8306 110.2756 110.173 112.8484 106.8732 110.6807 107.6442 107.4637 110.0956 110.1118 111.1184 110.303 128.2112 105.2384 126.547 113.5671 121.7528 124.6526 110.6121 135.1102 114.2774 122.5466 110.4929 126.9204 122.3976 110.3356 127.2608 118.1459 120.5693 121.2848 122.9541 110.4508 126.5597 111.5266 107.6131 109.986 108.4668 110.8011 108.3269 110.7675 109.6134 109.6481 107.5357 110.346 108.8834 126.5137 117.1891 116.2972 109.8829 107.9108 111.3878 108.2636 110.7466 108.5434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D110 D111 D112 D113 D114 D115 D116 D117 17 17 17 15 15 15 22 22 22 13 13 23 23 23 14 14 25 25 25 18 18 19 19 19 20 20 20 17 17 20 20 17 17 19 19 21 21 20 20 28 28 19 19 28 28 24 24 3 3 3 15 15 15 30 30 30 3 3 3 14 14 14 30 30 30 4 4 4 13 13 13 31 31 31 2 2 2 13 13 13 32 32 32 14 14 14 33 33 33 34 34 34 9 9 11 11 10 10 19 19 3 3 3 6 6 6 4 4 4 7 7 7 5 5 5 8 8 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 15 15 15 17 17 17 13 13 13 22 22 14 14 14 23 23 18 18 18 25 25 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 19 19 28 28 24 24 28 28 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 21 21 21 21 24 24 24 24 26 26 26 26 26 26 27 27 27 27 27 27 29 29 29 29 29 13 18 32 9 16 35 14 15 30 6 26 13 16 31 7 27 15 36 37 8 29 2 16 35 2 16 35 11 21 11 21 10 38 10 38 9 38 19 24 9 21 12 45 1 21 11 45 4 16 31 4 16 31 4 16 31 2 18 32 2 18 32 2 18 32 17 33 34 17 33 34 17 33 34 5 36 37 5 36 37 5 36 37 2 9 35 2 9 35 2 9 35 10 24 10 24 1 12 1 12 39 40 41 39 40 41 42 43 44 42 43 44 46 47 48 46 47 -57.8265 178.4472 60.3421 -176.395 61.2602 -61.2072 114.6512 -124.8058 -4.3415 -3.2391 174.6031 154.3626 -85.2671 35.782 -0.4172 178.7569 -126.4615 114.9622 -5.1989 -2.4062 175.5607 121.4689 -117.8445 4.0443 -54.8002 65.8864 -172.2248 2.9436 -177.6959 179.8792 -0.7603 177.4526 -0.7215 0.6128 -177.5613 -0.1668 177.9457 -0.339 179.865 179.6228 0.3909 -0.4462 179.6089 -179.7481 0.1977 0.1746 -179.8801 -171.2516 70.129 -54.3672 69.4599 -49.1594 -173.6557 -52.8458 -171.4652 64.0386 -66.648 51.3994 173.7702 51.0532 169.1007 -68.5285 173.3976 -68.555 53.8158 -62.8707 177.5192 59.1985 52.6958 -66.9143 174.765 177.3796 57.7695 -60.5512 -179.3408 -62.4792 60.0381 58.0908 174.9524 -62.5303 -62.1839 54.6777 177.195 -58.1604 -176.2749 64.0081 60.5044 -57.6102 -177.3272 -179.8778 62.0077 -57.7093 0.7043 -179.4536 -179.9212 -0.0791 -0.5007 179.5548 179.7087 -0.2358 28.1666 -90.6808 151.5113 -154.1085 87.044 -30.7638 43.9671 -74.5367 165.9881 -136.9091 104.5871 -14.8881 151.3355 -90.8173 28.2292 -30.7884 87.0588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 407.65749999999974 AuxInfo=1/0/N:29,27,26,16,18,28,20,25,23,22,14,15,17,21,13,24,19,1,12,11,10,9,8,7,6,5,4,3,2/CRV:6.3,7.3,8.3,9.3,10.3,14.3,16.3,17.3,19.2,20.2,21.2,23.1,24.1,25.1/rA:48ClOOOOO1O1O1NN2N2N2CCCCCCC3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s4s13;s2s13;s14;s2s9s16;s5s15;s9s11;s9s10;s10s19;s3s6;s4s7;s1s12s21;s5s8;s22;s23;s11s12;s25;s13;s14;s15;s16;s16;s17;s18;s18;s20;s26;s26;s26;s27;s27;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.975011 0.000000 9.541045 3.107163 0.000000 9.097051 3.520500 3.583999 0.000000 10.230253 3.546208 3.448831 4.959596 0.000000 11.725000 5.016111 2.262022 4.320823 3.843717 0.000000 9.654333 5.282804 4.880077 2.258914 7.064724 5.460676 0.000000 11.367430 4.848803 3.391461 6.198871 2.264353 3.335960 7.952848 0.000000 4.979606 2.267365 4.769981 4.318445 5.804901 6.839345 5.360998 7.009243 0.000000 3.297755 4.045567 6.332072 6.569462 7.337737 8.560940 7.377858 8.230909 2.303566 0.000000 4.545157 4.207798 6.854572 5.110692 7.414019 8.651746 5.882504 9.031455 2.511619 3.646725 0.000000 2.631363 6.113500 8.858508 7.505487 9.379903 10.834304 8.065364 10.890388 4.110851 3.765253 2.445061 0.000000 9.218398 2.506920 1.452086 2.344915 3.125955 2.695894 4.105878 3.953253 4.259986 6.201040 5.970136 8.169453 0.000000 8.715970 2.898946 2.378039 1.463193 4.607349 3.646578 2.706888 5.441424 3.816531 5.870940 5.286856 7.517732 1.540985 0.000000 8.405624 1.448528 2.432177 3.068037 2.388298 3.869479 5.116268 3.855976 3.625595 5.487065 5.297642 7.391481 1.543146 2.588262 0.000000 7.257371 2.434793 3.100620 2.434538 5.252913 4.911931 3.241291 6.144818 2.490891 4.453089 4.164508 6.207695 2.564400 1.525033 2.935430 0.000000 6.422269 1.448860 3.699562 2.928500 4.783359 5.577873 4.316085 6.090174 1.473297 3.720721 3.157613 5.257389 2.918552 2.499251 2.437434 1.530791 0.000000 8.927936 2.304941 2.771448 4.543285 1.453938 4.024058 6.547060 2.711632 4.532386 5.940467 6.395528 8.248995 2.583708 3.912621 1.536264 4.205705 3.668537 0.000000 4.022815 3.462634 6.123497 5.115243 6.893055 8.120811 5.976487 8.282799 1.400790 2.337271 1.368770 2.735303 5.477248 4.909901 4.767938 3.595233 2.563022 5.700405 0.000000 4.574394 2.837133 5.000397 5.435075 6.171641 7.225493 6.385136 7.024719 1.436459 1.335687 3.617392 4.524702 4.887708 4.629630 4.248432 3.283396 2.608944 4.761060 2.268583 0.000000 2.712597 4.348242 6.938628 6.434989 7.749342 9.074180 7.186470 8.949498 2.271801 1.405699 2.493245 2.397191 6.524318 6.033746 5.766617 4.613642 3.710085 6.451223 1.451352 2.191190 0.000000 10.917386 4.420651 1.397761 4.425124 3.738545 1.206330 5.554150 3.010070 6.167371 7.683378 8.210211 10.251396 2.436611 3.403369 3.508206 4.382858 5.061341 3.529562 7.516499 6.359152 8.331254 0.000000 9.569704 4.761489 4.691820 1.390076 6.316521 5.207557 1.204948 7.470908 5.103196 7.295098 5.484859 7.821018 3.621392 2.445687 4.449558 3.176398 3.894883 5.927011 5.692117 6.269519 7.021979 5.408038 0.000000 1.702212 5.648891 8.318403 7.514556 8.985018 10.421470 8.137613 10.289821 3.582937 2.595400 2.843699 1.350222 7.827116 7.267862 7.035946 5.858539 4.946113 7.738511 2.427794 3.589766 1.411430 9.714363 7.970583 0.000000 11.350134 4.653782 3.672063 5.803636 1.384222 3.483000 7.745512 1.209248 6.909821 8.334111 8.684518 10.639088 3.773719 5.314297 3.481029 6.108905 5.884385 2.433641 8.088814 7.134221 8.883238 3.456019 7.100169 10.168647 0.000000 11.248513 5.197822 2.335591 5.749288 4.542677 2.447320 6.697697 3.135724 6.807942 7.954837 9.068011 10.913507 3.692621 4.557156 4.529924 5.241500 5.933214 4.204765 8.203227 6.693059 8.809060 1.479536 6.698884 10.218257 4.008534 0.000000 10.179691 5.589987 5.851270 2.334266 6.837479 6.120618 2.445442 8.255835 5.943775 8.186951 5.799749 8.148080 4.607288 3.712463 5.190069 4.409704 4.762166 6.655937 6.303608 7.246448 7.716277 6.498145 1.484069 8.513437 7.695013 7.879885 0.000000 3.917032 5.468957 8.179062 6.410387 8.644193 10.005486 7.016141 10.288147 3.645535 4.113249 1.355610 1.381897 7.322732 6.621258 6.602944 5.454150 4.485742 7.622900 2.282732 4.478642 2.733793 9.544983 6.669588 2.353226 9.936448 10.360097 6.868709 0.000000 12.557172 5.827413 4.876774 6.485753 2.331713 4.124466 8.448776 2.441547 8.092438 9.639586 9.636461 11.671389 4.767668 6.262897 4.540782 7.223676 6.976657 3.701320 9.190360 8.451949 10.078309 4.469230 7.699790 11.312569 1.483996 5.120098 8.071005 10.876193 0.000000 10.219925 3.435682 2.111211 2.461627 3.036464 2.205839 4.260582 3.898746 5.253196 7.270385 6.725268 9.018916 1.123616 2.195760 2.189985 3.508358 3.841843 3.032083 6.386657 5.970900 7.515379 2.478818 3.639101 8.776105 3.522946 3.920886 4.401136 8.075462 4.213916 0.000000 9.425030 3.895257 2.538590 2.107457 5.314481 3.441136 2.417101 5.781470 4.662759 6.560443 6.154731 8.315609 2.204907 1.116327 3.540228 2.191865 3.483537 4.697065 5.756895 5.334013 6.802321 3.245354 2.583717 8.034045 5.797599 4.313074 3.991084 7.453293 6.717727 2.627986 0.000000 8.657421 2.079377 3.371172 2.939246 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4.578789 5.333519 5.624418 5.997601 6.828384 5.496020 9.087735 7.567399 9.675554 2.147114 7.387338 11.083566 4.691441 1.100556 8.675740 11.206128 5.258024 4.603665 4.941163 6.520279 5.377547 6.792511 7.605920 6.530742 4.841694 6.671233 1.811604 1.789016 0.000000 10.764767 5.743687 6.035298 2.563302 6.114798 6.226030 3.255814 8.066304 6.418975 8.686528 6.226883 8.584658 4.648987 4.019568 5.000149 4.945253 5.182034 6.234567 6.791129 7.694504 8.207052 6.644344 2.161855 8.978728 7.168843 8.102968 1.101996 7.285894 7.303880 4.328433 4.331487 4.220174 5.948046 4.885990 4.448980 6.653493 7.064926 7.966490 8.348348 8.655632 8.594148 0.000000 9.406441 5.543517 6.462705 2.779932 6.914805 7.214201 3.089308 8.854838 5.563571 7.702874 4.897938 7.117606 5.123394 4.158525 5.255135 4.529390 4.613091 6.657989 5.641413 6.902787 7.030330 7.356239 2.149695 7.630878 8.092572 8.712008 1.105249 5.815410 8.497048 5.178954 4.601711 4.510201 5.611957 4.179947 3.738752 6.948862 7.438182 7.379331 8.743576 9.289961 9.316061 1.780428 0.000000 10.834689 6.694904 6.875176 3.332712 7.630489 7.183058 2.648688 9.402490 6.848607 8.969701 6.493759 8.667708 5.653701 4.596000 6.208902 5.277253 5.800968 7.594267 7.097540 8.081843 8.435498 7.509289 2.145810 9.106274 8.623154 8.871472 1.099476 7.422190 8.822031 5.497001 4.628228 5.585681 6.242558 4.847363 5.129844 8.075921 8.302098 8.414013 8.972560 9.581940 9.282752 1.807146 1.793601 0.000000 4.813994 6.129294 8.747211 6.622865 9.153174 10.593483 7.308730 10.830191 4.545464 5.209660 2.101375 2.100091 7.827925 7.112695 7.036298 6.145096 5.150656 8.096962 3.260052 5.484809 3.830390 10.118307 6.791954 3.305784 10.460569 11.030370 6.689669 1.092382 11.459665 8.534827 7.947544 6.608035 6.865909 5.796702 4.505848 7.781598 8.635491 6.536706 10.644310 11.330416 11.970418 7.227887 5.682592 7.314727 0.000000 13.791787 6.831613 5.436884 7.359725 3.294716 4.180410 9.153540 2.682472 9.154401 10.736071 10.673203 12.777160 5.531435 6.994480 5.600230 8.037837 8.007161 4.576062 10.287920 9.508661 11.188448 4.725111 8.517266 12.434963 2.147731 5.243272 9.084271 11.943742 1.100571 4.898815 7.264538 5.903605 8.051511 9.035353 8.262883 5.084895 4.628072 8.945586 6.225776 4.677748 5.501853 8.391800 9.597330 9.900287 12.438444 0.000000 13.257732 6.139462 4.410467 5.946225 2.893266 2.773755 7.563155 2.955088 8.368949 10.157173 9.832736 12.075504 4.332829 5.649660 4.774225 6.881778 7.083244 4.209421 9.519410 8.860770 10.535405 3.638592 6.980973 11.797191 2.126544 4.531786 7.576109 11.153963 1.106156 3.500863 5.791759 5.012556 6.983908 7.789086 7.286135 4.971966 4.406993 8.345904 5.529831 4.342441 4.738152 6.910230 8.202842 8.317471 11.613020 1.788262 0.000000 13.122127 6.128024 5.258798 6.266054 2.485426 4.226760 8.216011 3.309350 8.428486 10.240174 9.607812 11.805525 4.860309 6.235154 4.760150 7.349619 7.187043 3.960990 9.425688 9.026074 10.474894 4.884495 7.403652 11.634678 2.166360 5.834369 7.744378 10.852226 1.100210 4.108353 6.650359 4.746162 7.605074 8.279959 7.219899 4.359069 4.440803 8.650498 6.724589 5.481182 6.250436 6.953441 8.198311 8.584153 11.226298 1.810960 1.791121 0.000000 0.2421113 0.0758825 0.0666043 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= 309 310 311 311 311 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 23436 NPrTT= 119981 LenC2= 18734 LenP2D= 56725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.32D-03 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 309 309 309 309 309 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1862.50293910777 -1862.35777712543 0.145161982333 -1862.82627992793 -0.468502802496 -1862.89480436513 -0.068524437200 -1863.01434669318 -0.119542328053 -1863.02144686853 -0.007100175347 -1863.02213251342 -0.000685644889 -1863.02229658606 -0.000164072637 -1863.02231442128 -0.000017835224 -1863.02208489930 0.000229521977 -1863.02209092197 -0.000006022672 -1863.02208851901 0.000002402964 -1863.02209159794 -0.000003078930 -1863.02209171486 -0.000000116925 -1863.02209171858 -0.000000003718 -1863.02209171896 -0.000000000380 -1863.02209171912 -0.000000000155 -1863.02209171907 0.000000000043 -1863.02209172 18 1.856663325318e+03 -1.040678958962e+04 3.670553619138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 402653184 MDV= 402421691 LenX= 402421691 LenY= 402308354 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.20623364e+00 4.44172537e-01 5.60992333e-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 37 38 39 40 41 42 43 44 45 46 47 48 17 8 8 8 8 8 8 8 7 7 7 7 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 0.046166441 0.010386992 -0.006060974 0.009843860 0.005999591 -0.001537052 0.021015439 0.004228864 -0.003545445 -0.000950866 0.001400145 0.021085804 -0.005419910 -0.010019826 0.011534440 -0.065424845 -0.010725533 0.013966402 0.005357037 -0.010265502 -0.069391772 0.009446063 0.047751300 -0.044094120 0.007959197 -0.008127195 0.001708023 0.007270066 0.003766117 -0.000994529 -0.010347858 0.010673319 -0.003842207 -0.005937514 -0.005818160 0.002357950 -0.009354289 -0.001739238 0.002292365 -0.007905883 0.002982779 -0.003212163 0.001526387 -0.001187796 0.008697819 0.005609554 -0.005020740 -0.013004967 0.012308958 0.001511852 0.000189643 0.004351844 -0.001639852 0.003134754 0.011153441 -0.004726949 -0.000767786 -0.011667664 -0.019039892 0.004955753 -0.017792537 0.004480591 -0.000709320 0.047132508 0.010155305 -0.013400980 -0.003896214 0.007276857 0.052087070 -0.042069128 -0.009138861 0.005425750 -0.009054435 -0.033471915 0.036557763 0.001108315 0.023896993 -0.009064992 -0.010080419 -0.017369969 0.011464423 0.009364737 -0.001956482 0.000784153 -0.019243591 0.003645868 0.012264276 0.010341022 -0.001130190 -0.004493759 0.003720745 0.001416149 0.006542652 -0.002373236 0.005454631 -0.002408741 -0.000306104 -0.000851153 0.005896864 -0.002427332 0.002240380 0.003592361 0.006508247 0.001689349 -0.007693538 0.001082267 -0.004960698 -0.005475849 -0.000185530 -0.004877751 0.002968989 0.001226650 0.001138124 0.000084175 -0.000354943 -0.004010537 0.001140470 -0.002146925 -0.004979943 -0.001524693 -0.002541267 -0.000448161 0.000284728 0.001588935 0.002504222 -0.003117881 0.000614936 -0.000848394 -0.002455087 0.000055181 -0.000630734 -0.002567924 0.000809599 0.006818842 -0.002587544 0.000166352 0.002110473 -0.001930834 0.000473305 0.001269214 -0.002087998 0.003279408 0.000187515 -0.003046474 0.069391772 0.014864239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1863.05300661964 -1863.05302580951 -0.000019189868 -1863.05302572471 0.000000084797 -1863.05302582354 -0.000000098832 -1863.05302582528 -0.000000001732 -1863.05302582544 -0.000000000160 -1863.05302582545 -0.000000000016 -1863.05302583 7 1.855653371268e+03 -1.036872962209e+04 3.652036259632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 402653184 MDV= 402421691 LenX= 402421691 LenY= 402308354 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. Fock matrices will be formed incrementally for 20 cycles. (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 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6PZ 12 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74386 1.22398 0.97512 1.00951 1.09934 0.90561 1.78300 1.80313 1.80082 0.22880 0.22700 0.22760 0.67222 0.93126 0.89694 0.57045 0.94490 0.92863 1.13241 0.85928 0.94550 0.93592 1.04195 1.10671 1.25596 0.28301 0.30452 0.39919 1.13242 0.85925 0.94866 0.92091 1.17088 1.04912 1.19022 0.34705 0.25673 0.41202 1.13242 0.85927 0.94834 0.91452 1.21800 1.01175 1.18145 0.43465 0.20608 0.38467 1.13242 0.85929 0.95118 0.89896 1.05562 1.11669 1.24006 0.26013 0.30319 0.45148 1.13252 0.85916 0.97327 0.87048 1.07182 1.23408 1.07395 0.24410 0.42062 0.37712 1.13254 0.85914 0.97753 0.86031 1.05573 1.26450 1.05432 0.38570 0.43265 0.21196 1.13252 0.85917 0.97255 0.86971 1.21952 1.13246 1.02890 0.37210 0.32507 0.35095 1.15920 0.83095 0.83009 0.71226 0.98383 1.01147 1.09894 0.09869 0.12999 0.33865 1.15988 0.83018 0.89613 0.78132 1.04797 0.93843 0.90317 0.11253 0.10292 0.26273 1.15976 0.83032 0.88959 0.73243 1.12710 0.91426 0.88839 0.24535 -0.00130 0.23419 1.15973 0.83036 0.88779 0.72293 1.03201 1.02137 0.88439 0.05818 0.12399 0.21681 1.17439 0.81393 0.74079 0.59974 0.98130 0.74290 0.84138 0.16871 -0.01415 0.03360 1.17446 0.81391 0.74296 0.61695 0.89460 0.74572 0.89998 0.09316 -0.02714 0.15904 1.17442 0.81394 0.74280 0.57923 0.71842 0.94112 0.89725 0.01168 0.09862 0.08286 1.17423 0.81414 0.72555 0.63548 0.85746 0.95525 0.87959 0.05877 0.27242 0.09835 1.17443 0.81405 0.74865 0.57938 0.78886 0.84295 0.90136 0.00843 0.05279 0.08914 1.17437 0.81406 0.74241 0.67599 0.71606 0.93149 0.95128 0.05278 0.11938 0.20182 1.17429 0.81407 0.77192 0.25432 0.89009 0.86085 0.84230 0.10014 -0.00589 0.16044 1.17444 0.81414 0.78551 0.43430 0.84213 0.90934 0.80645 0.09450 0.13914 0.18423 1.17427 0.81399 0.76075 0.33663 0.90486 0.86896 0.84870 -0.05969 0.02522 0.19606 1.17473 0.81391 0.81896 0.22475 0.81574 0.83879 0.75443 0.05942 0.05544 0.10951 1.17471 0.81401 0.81612 0.22269 0.72918 0.82321 0.86489 0.13875 0.05355 0.04697 1.17444 0.81404 0.75037 0.68244 0.82159 0.89165 0.81536 0.01504 0.15180 0.18903 1.17473 0.81395 0.81832 0.22033 0.89760 0.77536 0.73745 0.04034 0.07286 0.12152 1.17415 0.81433 0.72665 0.72495 0.94649 0.88010 0.92723 0.20495 0.16965 0.20014 1.17416 0.81433 0.72659 0.72120 0.93213 0.89628 0.92160 0.20600 0.17091 0.19304 1.17446 0.81422 0.78422 0.47702 0.83048 0.92148 0.80395 0.19283 0.16119 0.19453 1.17416 0.81434 0.72722 0.71919 0.85309 0.95598 0.94204 0.14206 0.21827 0.21250 0.50306 0.19169 0.50949 0.18656 0.51122 0.24357 0.50781 0.23876 0.50776 0.22406 0.50939 0.22162 0.51271 0.24359 0.50302 0.22557 0.50962 0.20237 0.50538 0.25069 0.49647 0.21372 0.50409 0.25015 0.50330 0.24469 0.50108 0.24403 0.50419 0.24269 0.51343 0.23034 0.50417 0.25046 0.49810 0.22267 0.50515 0.24776 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 45 46 47 48 Cl O O O O O O O N N N N 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 0.027825 -0.264446 -0.287285 -0.291132 -0.269019 -0.257121 -0.234376 -0.262946 -0.194074 -0.035255 -0.020088 0.062437 -0.082596 -0.113641 -0.060355 -0.471238 -0.000048 -0.379640 0.137467 -0.184177 0.130269 0.334321 0.315925 -0.305771 0.327540 -0.768641 -0.756230 -0.354397 -0.758844 0.305253 0.303943 0.245211 0.253428 0.268180 0.268988 0.243700 0.271403 0.288009 0.243930 0.289805 0.245766 0.252007 0.254882 0.253121 0.256229 0.245361 0.279224 0.247095 0.00000 -2.33053868e+00 1.22534987e-01 4.84675678e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9236 0.3115 1.2319 6.0584 -210.3396 -175.1724 -173.6142 12.3731 -7.2782 -8.8949 -23.9642 11.2030 12.7612 12.3731 -7.2782 -8.8949 -420.8893 96.3549 68.7143 -131.1562 121.4845 74.4091 -61.4257 93.8578 16.9769 9.6745 -13235.0554 -6937.0750 -1806.6958 3095.9774 15.9048 2781.4571 -572.7968 109.4628 -441.6633 -3312.3935 -2290.5273 -1414.5926 -21.0868 -23.7050 695.0988 0 -1863.0530258 9.184E-9 1.154E-5 -17.8167947,8.3291591,9.4876355,9.1990955,-5.4111639,-6.6131487 C01 [X(C17H19Cl1N4O7)] -2.3305387 0.122535 0.4846757 @ -0.000004971 -0.000002877 -0.000009217 0.000003954 -0.000004963 -0.000001478 -0.000000420 0.000012233 0.000020980 -0.000009947 0.000020006 0.000006827 0.000008116 -0.000008240 0.000013798 -0.000008120 -0.000007740 -0.000004212 0.000002892 0.000007174 0.000007325 -0.000001581 -0.000004796 0.000004120 0.000003569 0.000004227 0.000000051 0.000000864 0.000001808 -0.000002205 -0.000002684 -0.000004984 -0.000004625 -0.000001139 -0.000008902 -0.000010453 0.000001198 -0.000003963 -0.000003694 0.000002958 -0.000011667 0.000003312 0.000003173 -0.000003889 -0.000004481 0.000002619 0.000004877 -0.000008121 -0.000007067 0.000003580 0.000002995 0.000001757 -0.000000970 0.000002236 -0.000003234 0.000002993 -0.000014218 0.000002091 0.000000785 -0.000002942 -0.000001235 -0.000006129 -0.000006795 0.000007580 0.000003706 0.000007950 -0.000007848 -0.000015256 -0.000021654 0.000005402 0.000010899 -0.000005693 -0.000001272 0.000007097 0.000007356 -0.000010066 0.000008569 0.000005788 -0.000094086 0.000027496 -0.000027905 0.000001500 0.000000748 -0.000007936 0.000001504 -0.000008110 0.000007322 0.000000005 0.000000786 0.000003865 -0.000004283 0.000005419 0.000001465 0.000002236 -0.000002850 -0.000000324 0.000004512 0.000002524 -0.000000444 -0.000001272 0.000005446 -0.000003333 0.000001601 0.000000111 -0.000001836 -0.000000679 -0.000007092 0.000003278 0.000001040 -0.000003360 0.000004105 -0.000002044 0.000001036 0.000000319 -0.000002750 0.000001941 -0.000001776 0.000014259 -0.000003090 0.000008843 -0.000002115 0.000006261 0.000017287 0.000032998 -0.000003167 0.000004424 0.000024012 -0.000011501 0.000004865 0.000031793 -0.000004978 -0.000006651 -0.000000187 -0.000004368 -0.000012619 0.000002041 -0.000003130 0.000012225 0.000000690 0.000002282 0.000006722 0.000002638 -0.000005986 0.000005158 407.65749999999974 AuxInfo=1/0/N:29,27,26,16,18,28,20,25,23,22,14,15,17,21,13,24,19,1,12,11,10,9,8,7,6,5,4,3,2/CRV:6.3,7.3,8.3,9.3,10.3,14.3,16.3,17.3,19.2,20.2,21.2,23.1,24.1,25.1/rA:48ClOOOOO1O1O1NN2N2N2CCCCCCC3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s4s13;s2s13;s14;s2s9s16;s5s15;s9s11;s9s10;s10s19;s3s6;s4s7;s1s12s21;s5s8;s22;s23;s11s12;s25;s13;s14;s15;s16;s16;s17;s18;s18;s20;s26;s26;s26;s27;s27;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000264886 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H19ClN4O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 407.65749999999974 0 1 AuxInfo=1/0/N:29,27,26,16,18,28,20,25,23,22,14,15,17,21,13,24,19,1,12,11,10,9,8,7,6,5,4,3,2/CRV:6.3,7.3,8.3,9.3,10.3,14.3,16.3,17.3,19.2,20.2,21.2,23.1,24.1,25.1/rA:48ClOOOOO1O1O1NN2N2N2CCCCCCC3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s4s13;s2s13;s14;s2s9s16;s5s15;s9s11;s9s10;s10s19;s3s6;s4s7;s1s12s21;s5s8;s22;s23;s11s12;s25;s13;s14;s15;s16;s16;s17;s18;s18;s20;s26;s26;s26;s27;s27;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18042.inp" -scrdir="/scratch/" chk=000264886-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 000264886 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 35 16 16 16 16 16 16 16 14 14 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 2 2 2 2 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 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 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| 0.000284 0.000063 0.116972 0.025045 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.212262e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2997.9869413024 336 784 336 111 111 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 48 48 48 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 0 0 0 0 407.65749999999974 AuxInfo=1/0/N:29,27,26,16,18,28,20,25,23,22,14,15,17,21,13,24,19,1,12,11,10,9,8,7,6,5,4,3,2/CRV:6.3,7.3,8.3,9.3,10.3,14.3,16.3,17.3,19.2,20.2,21.2,23.1,24.1,25.1/rA:48ClOOOOO1O1O1NN2N2N2CCCCCCC3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s4s13;s2s13;s14;s2s9s16;s5s15;s9s11;s9s10;s10s19;s3s6;s4s7;s1s12s21;s5s8;s22;s23;s11s12;s25;s13;s14;s15;s16;s16;s17;s18;s18;s20;s26;s26;s26;s27;s27;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.127185 0.000000 9.523740 3.006922 0.000000 9.135384 3.534517 3.701961 0.000000 10.678419 3.690200 3.385817 4.707482 0.000000 11.821018 5.024653 2.339921 4.567052 3.545153 0.000000 9.703578 5.363950 5.001232 2.333214 6.839405 5.670787 0.000000 11.497318 4.822377 3.515639 6.318534 2.339347 3.383726 8.122589 0.000000 5.052892 2.341310 4.670502 4.330128 6.021122 6.870727 5.406905 7.046365 0.000000 3.375868 4.176621 6.240426 6.575335 7.760736 8.569764 7.364418 8.346076 2.300966 0.000000 4.641496 4.120771 6.699167 5.003461 7.393124 8.646372 5.912691 8.907506 2.475857 3.646699 0.000000 2.715072 6.083955 8.722957 7.400755 9.505785 10.835664 8.052491 10.816526 4.081038 3.772594 2.445038 0.000000 9.324200 2.506791 1.486677 2.402679 2.946919 2.772782 4.166157 4.039103 4.283785 6.253052 5.887018 8.120920 0.000000 8.800438 2.922062 2.429828 1.497901 4.420416 3.755396 2.754461 5.546154 3.835600 5.891312 5.226316 7.474790 1.541014 0.000000 8.560812 1.479722 2.470282 2.971686 2.436082 3.950166 5.096645 3.960297 3.684667 5.644164 5.138849 7.311198 1.540348 2.544317 0.000000 7.337415 2.474917 3.029835 2.481187 5.220042 4.942178 3.305910 6.205433 2.499442 4.437923 4.155266 6.201016 2.555891 1.538786 2.933879 0.000000 6.479383 1.475651 3.611959 2.968765 4.874788 5.637114 4.398106 6.114515 1.459233 3.707330 3.087563 5.199721 2.938206 2.521897 2.446355 1.540257 0.000000 9.249956 2.377056 2.921466 4.417947 1.484292 4.041338 6.547287 2.785732 4.707196 6.318331 6.250479 8.232648 2.577427 3.923344 1.533477 4.307953 3.732300 0.000000 4.096078 3.484468 6.016852 5.086135 7.062592 8.153031 6.016047 8.272212 1.396315 2.339038 1.355789 2.706599 5.475665 4.910688 4.758129 3.612131 2.540066 5.772378 0.000000 4.653726 2.977718 4.902514 5.436373 6.559925 7.228300 6.362430 7.149501 1.406430 1.343618 3.571008 4.500006 4.932039 4.636506 4.411947 3.240281 2.575379 5.151000 2.243383 0.000000 2.804292 4.405620 6.824821 6.398870 8.038884 9.082501 7.179684 8.978324 2.252914 1.406034 2.496228 2.402516 6.532539 6.028136 5.817427 4.603906 3.675784 6.647913 1.438716 2.170574 0.000000 10.900789 4.349008 1.416822 4.588618 3.614905 1.249943 5.691279 3.156399 6.085642 7.584446 8.089278 10.138777 2.472586 3.454114 3.571595 4.317941 5.007386 3.659639 7.432753 6.258014 8.226432 0.000000 9.578967 4.796975 4.814316 1.412655 6.055853 5.468145 1.248398 7.616596 5.112202 7.266236 5.423291 7.727234 3.676763 2.469145 4.376192 3.216356 3.944478 5.828472 5.673000 6.236033 6.972650 5.578430 0.000000 1.808755 5.671192 8.196678 7.438506 9.234326 10.424069 8.109720 10.284801 3.554614 2.604746 2.833630 1.344050 7.811581 7.242116 7.037476 5.844961 4.895734 7.865361 2.394774 3.574396 1.412200 9.605266 7.884666 0.000000 11.655011 4.702971 3.613749 5.711841 1.410090 3.195458 7.644854 1.251012 7.024336 8.593951 8.627811 10.685980 3.676434 5.209356 3.552885 6.067120 5.928258 2.472648 8.172390 7.369074 9.045368 3.334665 7.001572 10.303844 0.000000 11.205677 5.161837 2.401485 5.935173 4.628409 2.467664 6.847204 3.406373 6.719294 7.831088 8.948042 10.794993 3.782372 4.647979 4.678535 5.192879 5.883028 4.522591 8.111721 6.578537 8.688280 1.505428 6.883490 10.097833 4.053317 0.000000 10.144986 5.673093 6.055796 2.399440 6.645946 6.518371 2.473888 8.486112 5.970236 8.164809 5.705532 7.992241 4.751256 3.789208 5.172247 4.483567 4.853934 6.555316 6.272517 7.236592 7.652018 6.783752 1.509757 8.385108 7.705300 8.171273 0.000000 4.000760 5.397404 8.034993 6.295369 8.652024 10.008675 7.033595 10.165876 3.616751 4.117949 1.364088 1.373812 7.249582 6.568222 6.456818 5.454526 4.425766 7.490019 2.262824 4.444331 2.738710 9.433113 6.589962 2.339124 9.901360 10.247465 6.727838 0.000000 13.013337 5.964124 4.664946 6.289562 2.397250 3.496530 8.127857 2.466737 8.277160 9.983627 9.710934 11.876815 4.565664 6.005775 4.651189 7.095713 7.067506 3.782118 9.386025 8.736487 10.357259 4.097304 7.449009 11.590286 1.507609 4.889962 7.992097 10.993521 0.000000 10.350829 3.451934 2.123570 2.574797 2.690283 2.265590 4.332313 3.941760 5.305494 7.333992 6.695940 9.011893 1.104297 2.182629 2.181189 3.505042 3.904395 2.904528 6.425213 6.021669 7.551462 2.498985 3.746013 8.791969 3.323380 3.979311 4.645119 8.052920 3.878840 0.000000 9.501471 3.917865 2.641068 2.124962 5.078925 3.548357 2.422032 5.926462 4.669930 6.564626 6.099806 8.275873 2.194299 1.103621 3.506502 2.188046 3.489407 4.744919 5.752720 5.323452 6.788385 3.327595 2.578809 8.005725 5.653682 4.446305 4.032372 7.407169 6.321465 2.563199 0.000000 8.754034 2.122122 3.406700 2.640834 2.709683 4.532160 4.945773 4.686490 3.989743 6.111416 4.896587 7.188543 2.143450 2.817279 1.110734 3.331447 2.697106 2.186644 4.815796 4.973018 6.033364 4.399758 4.008105 7.120367 4.026234 5.640354 4.507395 6.183524 4.883287 2.432944 3.832825 0.000000 7.348515 2.729408 2.723317 3.426434 5.431587 4.825094 4.029666 5.993074 2.744414 4.218428 4.824765 6.614823 2.834023 2.155093 3.322001 1.105391 2.176434 4.446172 4.010951 2.976249 4.712674 3.977301 4.145976 6.043799 6.075213 4.563849 5.502550 6.062424 7.200346 3.854929 2.484881 3.997729 0.000000 7.166636 3.434390 4.022144 2.723310 6.233147 5.769301 2.806243 7.285630 2.792325 4.582954 3.971369 5.924027 3.506839 2.178848 3.933599 1.103360 2.187677 5.364654 3.586702 3.590032 4.568168 5.218970 2.962599 5.668743 7.110228 6.075038 4.202709 5.167707 8.067987 4.332826 2.531735 4.147444 1.792831 0.000000 6.689866 2.129873 4.328810 2.652456 5.055504 6.090121 4.218785 6.642060 2.073373 4.350077 2.613978 4.979565 3.322161 2.809490 2.717418 2.192941 1.109067 4.076953 2.596408 3.419220 3.964757 5.654206 3.534955 4.968809 6.261407 6.695480 4.142705 3.970049 7.263194 4.083379 3.827220 2.492484 3.102030 2.526213 0.000000 8.956302 2.632009 3.961053 5.026124 2.096976 5.122577 7.241568 3.458796 4.786649 6.267831 6.073230 7.917892 3.520173 4.713144 2.173945 4.905913 4.007502 1.101365 5.664627 5.247837 6.491217 4.752618 6.429145 7.602314 3.137992 5.537059 6.997936 7.209544 4.367376 3.859093 5.635921 2.491493 5.117063 5.911028 4.218018 0.000000 9.231553 2.626256 2.624726 5.018019 2.131353 3.931473 6.950647 2.303754 4.823417 6.142776 6.694325 8.523857 2.870210 4.213521 2.187428 4.446957 4.025445 1.102349 6.008745 4.968993 6.699587 3.282464 6.396990 7.988649 2.522171 3.812100 7.296708 7.921404 4.003882 3.341549 4.903884 3.108191 4.306921 5.546386 4.618841 1.808513 0.000000 5.529667 2.934810 4.276862 5.544648 6.209528 6.613948 6.485209 6.475930 2.183830 2.155971 4.565088 5.582462 4.612394 4.501127 4.251191 3.244613 2.885151 4.823589 3.278466 1.087118 3.227651 5.546685 6.428697 4.612652 6.840326 5.687137 7.566768 5.511808 8.242156 5.711277 5.081168 5.018621 2.656970 3.789683 3.909972 5.062803 4.432452 0.000000 10.464712 4.974149 2.489735 6.006527 5.217822 3.310913 6.754587 4.126625 6.211149 7.097185 8.546466 10.240811 3.968800 4.588476 4.804326 4.822609 5.564020 4.807171 7.604004 5.901563 8.047686 2.166222 6.904732 9.457762 4.833096 1.100286 8.279365 9.799569 5.829501 4.426032 4.383676 5.832270 4.013294 5.647674 6.487822 5.764191 4.015983 4.949973 0.000000 11.379619 5.279761 2.892057 6.518657 4.339863 2.952102 7.689992 2.656046 7.012603 8.024609 9.254716 11.045550 4.198771 5.297511 4.787784 5.788182 6.230253 4.273859 8.391866 6.809442 8.917408 2.120816 7.596409 10.319932 3.559398 1.106222 8.808096 10.533926 4.485063 4.372788 5.274336 5.772793 5.182766 6.758213 7.040183 5.192707 3.437558 5.894171 1.790373 0.000000 12.184282 6.191816 3.301054 6.570732 5.411315 2.687343 7.249796 4.095371 7.698736 8.812815 9.897797 11.773133 4.578789 5.333518 5.624418 5.997601 6.828384 5.496019 9.087735 7.567399 9.675554 2.147114 7.387338 11.083566 4.691441 1.100555 8.675739 11.206128 5.258024 4.603665 4.941162 6.520280 5.377547 6.792511 7.605921 6.530743 4.841694 6.671233 1.811605 1.789017 0.000000 10.764767 5.743687 6.035298 2.563301 6.114798 6.226030 3.255815 8.066304 6.418975 8.686528 6.226883 8.584659 4.648987 4.019569 5.000149 4.945253 5.182034 6.234567 6.791129 7.694505 8.207053 6.644344 2.161855 8.978728 7.168843 8.102968 1.101996 7.285894 7.303880 4.328433 4.331487 4.220174 5.948046 4.885989 4.448980 6.653493 7.064926 7.966490 8.348348 8.655633 8.594147 0.000000 9.406441 5.543517 6.462705 2.779932 6.914805 7.214201 3.089309 8.854838 5.563571 7.702874 4.897939 7.117606 5.123394 4.158525 5.255136 4.529390 4.613091 6.657989 5.641414 6.902788 7.030331 7.356239 2.149696 7.630878 8.092572 8.712008 1.105249 5.815411 8.497048 5.178953 4.601712 4.510201 5.611958 4.179947 3.738752 6.948863 7.438182 7.379332 8.743576 9.289961 9.316061 1.780428 0.000000 10.834689 6.694904 6.875176 3.332711 7.630489 7.183058 2.648688 9.402490 6.848607 8.969702 6.493760 8.667708 5.653701 4.596000 6.208903 5.277253 5.800968 7.594267 7.097540 8.081843 8.435499 7.509289 2.145810 9.106274 8.623154 8.871471 1.099477 7.422190 8.822031 5.497000 4.628228 5.585681 6.242559 4.847363 5.129844 8.075921 8.302098 8.414013 8.972560 9.581940 9.282752 1.807146 1.793600 0.000000 4.813993 6.129293 8.747211 6.622866 9.153174 10.593484 7.308731 10.830191 4.545464 5.209660 2.101375 2.100090 7.827925 7.112695 7.036298 6.145096 5.150656 8.096963 3.260052 5.484809 3.830390 10.118306 6.791954 3.305783 10.460570 11.030370 6.689670 1.092381 11.459665 8.534827 7.947545 6.608035 6.865909 5.796702 4.505848 7.781598 8.635491 6.536706 10.644310 11.330416 11.970419 7.227887 5.682593 7.314728 0.000000 13.791787 6.831613 5.436883 7.359725 3.294716 4.180411 9.153541 2.682472 9.154401 10.736071 10.673203 12.777160 5.531435 6.994481 5.600229 8.037836 8.007161 4.576061 10.287920 9.508661 11.188448 4.725111 8.517266 12.434963 2.147730 5.243272 9.084271 11.943742 1.100570 4.898816 7.264538 5.903605 8.051511 9.035353 8.262883 5.084894 4.628071 8.945587 6.225776 4.677748 5.501853 8.391800 9.597330 9.900287 12.438444 0.000000 13.257732 6.139462 4.410467 5.946225 2.893267 2.773755 7.563155 2.955089 8.368949 10.157174 9.832736 12.075504 4.332830 5.649660 4.774225 6.881778 7.083245 4.209421 9.519410 8.860770 10.535406 3.638591 6.980973 11.797191 2.126544 4.531786 7.576108 11.153964 1.106157 3.500864 5.791758 5.012557 6.983908 7.789086 7.286136 4.971967 4.406993 8.345904 5.529831 4.342441 4.738152 6.910230 8.202842 8.317471 11.613020 1.788263 0.000000 13.122127 6.128023 5.258797 6.266053 2.485426 4.226760 8.216011 3.309350 8.428486 10.240174 9.607812 11.805525 4.860309 6.235153 4.760149 7.349618 7.187043 3.960989 9.425688 9.026073 10.474894 4.884495 7.403651 11.634677 2.166360 5.834369 7.744377 10.852226 1.100210 4.108353 6.650359 4.746162 7.605073 8.279959 7.219899 4.359069 4.440802 8.650498 6.724589 5.481182 6.250436 6.953440 8.198311 8.584152 11.226298 1.810960 1.791121 0.000000 C17H19ClN4O7 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 0 0 0 0 407.65749999999974 AuxInfo=1/0/N:29,27,26,16,18,28,20,25,23,22,14,15,17,21,13,24,19,1,12,11,10,9,8,7,6,5,4,3,2/CRV:6.3,7.3,8.3,9.3,10.3,14.3,16.3,17.3,19.2,20.2,21.2,23.1,24.1,25.1/rA:48ClOOOOO1O1O1NN2N2N2CCCCCCC3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s4s13;s2s13;s14;s2s9s16;s5s15;s9s11;s9s10;s10s19;s3s6;s4s7;s1s12s21;s5s8;s22;s23;s11s12;s25;s13;s14;s15;s16;s16;s17;s18;s18;s20;s26;s26;s26;s27;s27;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2421113 0.0758825 0.0666043 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= 23436 NPrTT= 119981 LenC2= 18734 LenP2D= 56725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.32D-03 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 306 307 308 309 309 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1862.52819450335 -1862.25178692603 0.276407577314 -1862.82000124444 -0.568214318404 -1862.86472514454 -0.044723900101 -1863.04103891328 -0.176313768747 -1863.05116195383 -0.010123040551 -1863.05255218288 -0.001390229041 -1863.05282250387 -0.000270320998 -1863.05288485972 -0.000062355851 -1863.05298134146 -0.000096481735 -1863.05298555112 -0.000004209664 -1863.05298243994 0.000003111179 -1863.05298717587 -0.000004735928 -1863.05298743184 -0.000000255966 -1863.05298744002 -0.000000008185 -1863.05298744086 -0.000000000840 -1863.05298744093 -0.000000000069 -1863.05298744084 0.000000000098 -1863.05298744 18 1.855653457107e+03 -1.036872968104e+04 3.652036295187e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361918 IEndB= 361918 NGot= 939524096 MDV= 939292051 LenX= 939292051 LenY= 939178714 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523276 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.50D-14 1.00D-09 XBig12= 4.82D+02 1.29D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.50D-14 1.00D-09 XBig12= 2.32D+02 3.12D+00. 144 vectors produced by pass 2 Test12= 2.50D-14 1.00D-09 XBig12= 1.09D+00 1.96D-01. 144 vectors produced by pass 3 Test12= 2.50D-14 1.00D-09 XBig12= 2.18D-03 7.03D-03. 119 vectors produced by pass 4 Test12= 2.50D-14 1.00D-09 XBig12= 5.05D-07 4.85D-05. 16 vectors produced by pass 5 Test12= 2.50D-14 1.00D-09 XBig12= 3.92D-11 4.46D-07. 2 vectors produced by pass 6 Test12= 2.50D-14 1.00D-09 XBig12= 1.03D-14 7.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 713 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.392 0.095 222.561 -11.133 -36.617 188.456 517.934 -20.120 410.461 -21.791 -106.413 362.158 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9510.100S Mon Mar 5 23:05:59 2018 -100.71303 -18.83109 -18.82808 -18.82256 -18.80311 -18.78625 -18.78339 -18.77673 -14.09507 -14.04043 -14.03228 -14.02793 -10.05562 -10.05294 -10.04719 -10.02830 -10.02198 -10.00847 -9.99731 -9.99662 -9.99197 -9.98950 -9.98884 -9.97316 -9.97157 -9.93792 -9.92748 -9.91806 -9.91506 -9.19184 -7.01778 -7.00446 -7.00281 -1.03328 -1.02858 -1.02116 -0.99783 -0.97273 -0.95665 -0.95238 -0.94676 -0.93226 -0.87104 -0.84326 -0.78245 -0.77383 -0.75416 -0.72620 -0.71234 -0.70884 -0.69325 -0.66687 -0.64552 -0.63195 -0.62221 -0.60746 -0.58494 -0.55884 -0.53888 -0.53123 -0.51558 -0.51216 -0.49599 -0.49004 -0.47745 -0.47224 -0.46614 -0.45807 -0.45100 -0.44946 -0.44138 -0.43765 -0.43494 -0.43150 -0.42747 -0.42566 -0.41751 -0.41547 -0.41467 -0.40141 -0.39427 -0.39016 -0.38752 -0.38197 -0.37537 -0.37492 -0.36956 -0.36687 -0.35601 -0.34898 -0.34574 -0.34263 -0.33874 -0.33254 -0.32565 -0.31651 -0.30648 -0.29246 -0.28618 -0.28428 -0.27942 -0.27517 -0.27335 -0.26888 -0.25359 -0.25337 -0.25240 -0.24677 -0.24453 -0.24183 -0.22914 -0.10216 -0.07260 -0.07058 -0.06813 -0.06044 -0.03905 -0.02110 -0.00077 0.00878 0.04842 0.05746 0.06604 0.07008 0.07404 0.07973 0.08564 0.08833 0.09197 0.09890 0.10271 0.10653 0.10959 0.11379 0.11748 0.11970 0.12447 0.12921 0.13107 0.13789 0.13902 0.14075 0.14636 0.14900 0.15151 0.15340 0.15810 0.15986 0.16265 0.16494 0.17025 0.17670 0.18033 0.18449 0.18853 0.19457 0.19911 0.20734 0.20888 0.21975 0.22736 0.23098 0.23441 0.23712 0.24304 0.24647 0.24693 0.24916 0.25398 0.26048 0.26211 0.26259 0.27100 0.27307 0.27752 0.28184 0.28922 0.29840 0.30321 0.31287 0.31595 0.32156 0.33255 0.33537 0.33956 0.34551 0.34981 0.35800 0.35967 0.36613 0.36941 0.37431 0.37896 0.38150 0.39161 0.39705 0.40765 0.41549 0.42296 0.42981 0.44253 0.45319 0.45740 0.46920 0.47357 0.47891 0.48222 0.48609 0.48943 0.50700 0.51293 0.51597 0.52480 0.53637 0.54149 0.54391 0.55283 0.56002 0.56988 0.58020 0.59817 0.60642 0.61589 0.62608 0.63237 0.63761 0.64396 0.64960 0.66146 0.67117 0.68145 0.68748 0.70027 0.71010 0.71317 0.73066 0.74902 0.76204 0.77100 0.78696 0.79111 0.80119 0.80973 0.81325 0.81827 0.83398 0.84194 0.84485 0.84806 0.86096 0.86696 0.88534 0.89119 0.90146 0.90569 0.91479 0.92076 0.92698 0.94236 0.95522 0.96715 0.97928 1.00378 1.01591 1.03174 1.03744 1.04337 1.04713 1.06954 1.07407 1.07788 1.08152 1.08972 1.10318 1.11323 1.12651 1.13506 1.13978 1.14750 1.16036 1.17181 1.19161 1.19834 1.21012 1.22011 1.24537 1.25029 1.27666 1.30077 1.32749 1.34652 1.38288 1.40070 1.44065 1.46208 1.51872 1.63201 1.65401 1.66682 1.71277 1.74450 1.77881 1.85376 5.86917 5.89293 5.90405 8.83024 22.32251 22.34157 22.35283 22.37946 22.40417 22.43649 22.46691 22.51038 22.52871 22.54081 22.58897 22.59383 22.60172 22.60911 22.62504 22.64855 22.66570 31.45082 31.48288 31.49717 31.53394 41.48444 41.48741 41.50275 41.50739 41.51202 41.53796 41.55338 217.73459 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 45 46 47 48 Cl O O O O O O O N N N N 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 0.027812 -0.264491 -0.287258 -0.291221 -0.269025 -0.257065 -0.234422 -0.262944 -0.194068 -0.035352 -0.019991 0.062457 -0.082967 -0.113136 -0.060112 -0.471662 0.000021 -0.379714 0.137352 -0.184159 0.130411 0.334249 0.316015 -0.305793 0.327575 -0.768723 -0.756286 -0.354429 -0.758827 0.305347 0.303900 0.245160 0.253454 0.268282 0.268975 0.243718 0.271423 0.288003 0.243949 0.289842 0.245777 0.252008 0.254897 0.253120 0.256235 0.245356 0.279226 0.247082 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 23 24 25 26 27 28 29 Cl O O O O O O O N N N N C C C C C C C C C C C C C C C C C 0.027812 -0.264491 -0.287258 -0.291221 -0.269025 -0.257065 -0.234422 -0.262944 -0.194068 -0.035352 -0.019991 0.062457 0.222380 0.190764 0.185048 0.050074 0.268996 0.135428 0.137352 0.103844 0.130411 0.334249 0.316015 -0.305793 0.327575 0.010845 0.003739 -0.098194 0.012837 0.00000 -2.06138014e+00 1.02479463e+00 -6.18166979e-01 3.19392391e+02 9.53118759e-02 2.22560706e+02 -1.11326766e+01 -3.66173103e+01 1.88455712e+02 -7.3682 -4.8499 -1.4914 -0.0003 0.0016 0.0021 3.0600 9.7666 22.1354 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.1438 9.1470 22.0828 30.2828 35.2205 42.8765 56.3328 59.1440 68.0839 83.9212 88.8377 93.6085 101.7605 114.7004 115.0331 122.4004 147.6221 160.7717 171.1099 179.1080 200.5378 212.5106 228.1386 244.1020 259.2103 259.6640 276.6436 294.1510 308.1311 368.0619 381.1585 399.5521 418.1061 453.0900 476.5502 485.7296 517.1676 546.9556 548.5028 560.2998 561.4335 569.6741 589.6047 601.4869 612.9109 618.3869 625.0127 630.2740 649.1609 658.8425 688.0818 778.3779 789.8426 794.1195 806.0470 807.6482 845.4889 851.6852 863.4033 868.2234 886.0415 915.4977 926.4239 942.4080 945.4021 964.3934 991.7300 998.4642 1007.5566 1012.3186 1032.6156 1040.0414 1043.2745 1047.3468 1047.9487 1083.2442 1094.3419 1112.7641 1131.5435 1155.2312 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